Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385007/Gau-130897.inp" -scrdir="/scratch/webmo-1704971/385007/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 130898. 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 12-May-2026 ****************************************** -------------------------------------------------------- #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 5-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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 H 9 B9 4 A8 3 D7 0 H 9 B10 4 A9 3 D8 0 H 9 B11 4 A10 3 D9 0 N 3 B12 4 A11 5 D10 0 C 13 B13 3 A12 4 D11 0 O 14 B14 13 A13 3 D12 0 C 14 B15 13 A14 3 D13 0 H 16 B16 14 A15 13 D14 0 H 16 B17 14 A16 13 D15 0 H 16 B18 14 A17 13 D16 0 H 13 B19 3 A18 4 D17 0 H 2 B20 3 A19 4 D18 0 H 1 B21 2 A20 3 D19 0 Br 1 B22 2 A21 3 D20 0 Variables: B1 1.46252 B2 1.37694 B3 1.43418 B4 1.41745 B5 1.46308 B6 1.08254 B7 1.08243 B8 1.48735 B9 1.08711 B10 1.09625 B11 1.09739 B12 1.3902 B13 1.40733 B14 1.20828 B15 1.50688 B16 1.09295 B17 1.09313 B18 1.08656 B19 1.0076 B20 1.07944 B21 1.09343 B22 2.02428 A1 121.60579 A2 118.39161 A3 121.00846 A4 117.69208 A5 118.51815 A6 118.24623 A7 120.33137 A8 112.01065 A9 110.64442 A10 110.56844 A11 118.66727 A12 126.62817 A13 121.53685 A14 114.05033 A15 110.83769 A16 110.85872 A17 108.59496 A18 117.32483 A19 120.08274 A20 111.95938 A21 106.12301 D1 -1.3395 D2 1.09342 D3 0.4517 D4 -179.33412 D5 179.82268 D6 -178.67121 D7 -177.6693 D8 -56.37141 D9 61.79603 D10 -179.64475 D11 166.65534 D12 1.39563 D13 -178.43318 D14 -58.8459 D15 61.26145 D16 -178.87927 D17 -8.96449 D18 178.96375 D19 -132.21635 D20 117.42945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4625 estimate D2E/DX2 ! ! R2 R(1,6) 1.4631 estimate D2E/DX2 ! ! R3 R(1,22) 1.0934 estimate D2E/DX2 ! ! R4 R(1,23) 2.0243 estimate D2E/DX2 ! ! R5 R(2,3) 1.3769 estimate D2E/DX2 ! ! R6 R(2,21) 1.0794 estimate D2E/DX2 ! ! R7 R(3,4) 1.4342 estimate D2E/DX2 ! ! R8 R(3,13) 1.3902 estimate D2E/DX2 ! ! R9 R(4,5) 1.4174 estimate D2E/DX2 ! ! R10 R(4,9) 1.4874 estimate D2E/DX2 ! ! R11 R(5,6) 1.3574 estimate D2E/DX2 ! ! R12 R(5,8) 1.0824 estimate D2E/DX2 ! ! R13 R(6,7) 1.0825 estimate D2E/DX2 ! ! R14 R(9,10) 1.0871 estimate D2E/DX2 ! ! R15 R(9,11) 1.0963 estimate D2E/DX2 ! ! R16 R(9,12) 1.0974 estimate D2E/DX2 ! ! R17 R(13,14) 1.4073 estimate D2E/DX2 ! ! R18 R(13,20) 1.0076 estimate D2E/DX2 ! ! R19 R(14,15) 1.2083 estimate D2E/DX2 ! ! R20 R(14,16) 1.5069 estimate D2E/DX2 ! ! R21 R(16,17) 1.093 estimate D2E/DX2 ! ! R22 R(16,18) 1.0931 estimate D2E/DX2 ! ! R23 R(16,19) 1.0866 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.6921 estimate D2E/DX2 ! ! A2 A(2,1,22) 111.9594 estimate D2E/DX2 ! ! A3 A(2,1,23) 106.123 estimate D2E/DX2 ! ! A4 A(6,1,22) 112.5071 estimate D2E/DX2 ! ! A5 A(6,1,23) 104.8821 estimate D2E/DX2 ! ! A6 A(22,1,23) 101.8912 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6058 estimate D2E/DX2 ! ! A8 A(1,2,21) 118.3108 estimate D2E/DX2 ! ! A9 A(3,2,21) 120.0827 estimate D2E/DX2 ! ! A10 A(2,3,4) 118.3916 estimate D2E/DX2 ! ! A11 A(2,3,13) 122.9368 estimate D2E/DX2 ! ! A12 A(4,3,13) 118.6673 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.0085 estimate D2E/DX2 ! ! A14 A(3,4,9) 120.3314 estimate D2E/DX2 ! ! A15 A(5,4,9) 118.6598 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.5131 estimate D2E/DX2 ! ! A17 A(4,5,8) 118.2462 estimate D2E/DX2 ! ! A18 A(6,5,8) 120.24 estimate D2E/DX2 ! ! A19 A(1,6,5) 119.7709 estimate D2E/DX2 ! ! A20 A(1,6,7) 118.5182 estimate D2E/DX2 ! ! A21 A(5,6,7) 121.7109 estimate D2E/DX2 ! ! A22 A(4,9,10) 112.0107 estimate D2E/DX2 ! ! A23 A(4,9,11) 110.6444 estimate D2E/DX2 ! ! A24 A(4,9,12) 110.5684 estimate D2E/DX2 ! ! A25 A(10,9,11) 108.576 estimate D2E/DX2 ! ! A26 A(10,9,12) 108.019 estimate D2E/DX2 ! ! A27 A(11,9,12) 106.8407 estimate D2E/DX2 ! ! A28 A(3,13,14) 126.6282 estimate D2E/DX2 ! ! A29 A(3,13,20) 117.3248 estimate D2E/DX2 ! ! A30 A(14,13,20) 115.9143 estimate D2E/DX2 ! ! A31 A(13,14,15) 121.5369 estimate D2E/DX2 ! ! A32 A(13,14,16) 114.0503 estimate D2E/DX2 ! ! A33 A(15,14,16) 124.4126 estimate D2E/DX2 ! ! A34 A(14,16,17) 110.8377 estimate D2E/DX2 ! ! A35 A(14,16,18) 110.8587 estimate D2E/DX2 ! ! A36 A(14,16,19) 108.595 estimate D2E/DX2 ! ! A37 A(17,16,18) 108.1452 estimate D2E/DX2 ! ! A38 A(17,16,19) 109.2637 estimate D2E/DX2 ! ! A39 A(18,16,19) 109.1119 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.4517 estimate D2E/DX2 ! ! D2 D(6,1,2,21) -179.8464 estimate D2E/DX2 ! ! D3 D(22,1,2,3) -132.2163 estimate D2E/DX2 ! ! D4 D(22,1,2,21) 47.4856 estimate D2E/DX2 ! ! D5 D(23,1,2,3) 117.4295 estimate D2E/DX2 ! ! D6 D(23,1,2,21) -62.8686 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.7586 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -179.3341 estimate D2E/DX2 ! ! D9 D(22,1,6,5) 133.1827 estimate D2E/DX2 ! ! D10 D(22,1,6,7) -46.91 estimate D2E/DX2 ! ! D11 D(23,1,6,5) -116.8857 estimate D2E/DX2 ! ! D12 D(23,1,6,7) 63.0216 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -1.3395 estimate D2E/DX2 ! ! D14 D(1,2,3,13) 179.4322 estimate D2E/DX2 ! ! D15 D(21,2,3,4) 178.9638 estimate D2E/DX2 ! ! D16 D(21,2,3,13) -0.2645 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 1.0934 estimate D2E/DX2 ! ! D18 D(2,3,4,9) -178.6712 estimate D2E/DX2 ! ! D19 D(13,3,4,5) -179.6448 estimate D2E/DX2 ! ! D20 D(13,3,4,9) 0.5906 estimate D2E/DX2 ! ! D21 D(2,3,13,14) -14.1184 estimate D2E/DX2 ! ! D22 D(2,3,13,20) 170.2618 estimate D2E/DX2 ! ! D23 D(4,3,13,14) 166.6553 estimate D2E/DX2 ! ! D24 D(4,3,13,20) -8.9645 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.1065 estimate D2E/DX2 ! ! D26 D(3,4,5,8) 179.8227 estimate D2E/DX2 ! ! D27 D(9,4,5,6) 179.875 estimate D2E/DX2 ! ! D28 D(9,4,5,8) -0.4088 estimate D2E/DX2 ! ! D29 D(3,4,9,10) -177.6693 estimate D2E/DX2 ! ! D30 D(3,4,9,11) -56.3714 estimate D2E/DX2 ! ! D31 D(3,4,9,12) 61.796 estimate D2E/DX2 ! ! D32 D(5,4,9,10) 2.5606 estimate D2E/DX2 ! ! D33 D(5,4,9,11) 123.8585 estimate D2E/DX2 ! ! D34 D(5,4,9,12) -117.9741 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -1.0244 estimate D2E/DX2 ! ! D36 D(4,5,6,7) 179.0714 estimate D2E/DX2 ! ! D37 D(8,5,6,1) 179.265 estimate D2E/DX2 ! ! D38 D(8,5,6,7) -0.6392 estimate D2E/DX2 ! ! D39 D(3,13,14,15) 1.3956 estimate D2E/DX2 ! ! D40 D(3,13,14,16) -178.4332 estimate D2E/DX2 ! ! D41 D(20,13,14,15) 177.0693 estimate D2E/DX2 ! ! D42 D(20,13,14,16) -2.7595 estimate D2E/DX2 ! ! D43 D(13,14,16,17) -58.8459 estimate D2E/DX2 ! ! D44 D(13,14,16,18) 61.2615 estimate D2E/DX2 ! ! D45 D(13,14,16,19) -178.8793 estimate D2E/DX2 ! ! D46 D(15,14,16,17) 121.331 estimate D2E/DX2 ! ! D47 D(15,14,16,18) -118.5617 estimate D2E/DX2 ! ! D48 D(15,14,16,19) 1.2976 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 1.462524 3 6 0 1.172705 0.000000 2.184140 4 6 0 2.414525 -0.029493 1.467289 5 6 0 2.439627 -0.034835 0.050075 6 6 0 1.295457 -0.010213 -0.679923 7 1 0 1.311181 0.000718 -1.762296 8 1 0 3.401920 -0.054534 -0.445163 9 6 0 3.706376 -0.060436 2.203749 10 1 0 4.559728 -0.039672 1.530564 11 1 0 3.781215 0.792077 2.888869 12 1 0 3.779285 -0.967988 2.816363 13 7 0 1.205026 0.011562 3.573913 14 6 0 0.130985 0.299928 4.436390 15 8 0 -0.971514 0.551291 4.010645 16 6 0 0.491964 0.266915 5.899017 17 1 0 0.879997 -0.714973 6.181638 18 1 0 1.256411 1.013923 6.128210 19 1 0 -0.400294 0.480846 6.481016 20 1 0 2.097010 -0.140752 4.017098 21 1 0 -0.950318 0.004944 1.974455 22 1 0 -0.681405 0.751054 -0.408886 23 35 0 -0.895821 -1.726043 -0.562144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462524 0.000000 3 C 2.479053 1.376941 0.000000 4 C 2.825550 2.414709 1.434176 0.000000 5 C 2.440390 2.819221 2.482043 1.417446 0.000000 6 C 1.463082 2.503676 2.866710 2.421405 1.357434 7 H 2.196562 3.481186 3.948865 3.412990 2.135262 8 H 3.431356 3.900680 3.447551 2.152452 1.082431 9 C 4.312468 3.780250 2.534468 1.487350 2.498723 10 H 4.809918 4.560408 3.449733 2.146160 2.585865 11 H 4.823954 4.118183 2.815733 2.136284 3.246905 12 H 4.811642 4.129513 2.851485 2.136198 3.212134 13 N 3.771614 2.431087 1.390197 2.429493 3.734143 14 C 4.448446 2.991821 2.499553 3.760137 4.968063 15 O 4.163296 2.782208 2.870142 4.274486 5.259804 16 C 5.925510 4.471660 3.786154 4.839867 6.172079 17 H 6.284761 4.853413 4.071468 5.004972 6.363261 18 H 6.337316 4.937129 4.073173 4.914686 6.280416 19 H 6.511145 5.057342 4.600943 5.772444 7.048977 20 H 4.533689 3.308037 2.057641 2.571910 3.983199 21 H 2.191255 1.079445 2.133358 3.403023 3.898275 22 H 1.093427 2.128514 3.274994 3.703251 3.251017 23 Br 2.024284 2.807312 3.847090 4.237366 3.789487 6 7 8 9 10 6 C 0.000000 7 H 1.082543 0.000000 8 H 2.119968 2.471656 0.000000 9 C 3.759071 4.633596 2.666357 0.000000 10 H 3.942408 4.625756 2.290030 1.087114 0.000000 11 H 4.422548 5.325472 3.460691 1.096252 1.772817 12 H 4.394400 5.290940 3.407984 1.097389 1.767524 13 N 4.254852 5.337276 4.580795 2.852944 3.928349 14 C 5.256314 6.317127 5.886783 4.230599 5.307816 15 O 5.239835 6.232229 6.272813 5.051905 6.090540 16 C 6.633615 7.709585 6.987116 4.908626 5.976962 17 H 6.910160 7.987754 7.121149 4.923458 5.968998 18 H 6.884842 7.955481 6.996717 4.749524 5.758499 19 H 7.375348 8.432785 7.919307 5.954220 7.027071 20 H 4.766711 5.834290 4.649946 2.425850 3.501149 21 H 3.476989 4.367803 4.979966 4.662794 5.528076 22 H 2.135643 2.522919 4.162191 5.170783 5.644129 23 Br 2.785614 3.048430 4.612831 5.621800 6.081635 11 12 13 14 15 11 H 0.000000 12 H 1.761559 0.000000 13 N 2.777632 2.856608 0.000000 14 C 3.995148 4.188339 1.407332 0.000000 15 O 4.889252 5.128802 2.284594 1.208283 0.000000 16 C 4.489538 4.672710 2.445357 1.506875 2.405948 17 H 4.640107 4.449153 2.726486 2.153354 3.121655 18 H 4.113050 4.610986 2.744413 2.153747 3.108337 19 H 5.521358 5.744360 3.353882 2.120256 2.536531 20 H 2.231506 2.226237 1.007595 2.057974 3.145601 21 H 4.882942 4.901484 2.683992 2.705061 2.108320 22 H 5.549040 5.766723 4.468574 4.933578 4.433545 23 Br 6.334436 5.817695 4.953766 5.490377 5.109049 16 17 18 19 20 16 C 0.000000 17 H 1.092954 0.000000 18 H 1.093128 1.770205 0.000000 19 H 1.086560 1.777289 1.775757 0.000000 20 H 2.506788 2.548742 2.548858 3.562836 0.000000 21 H 4.189390 4.644213 4.810548 4.564877 3.671488 22 H 6.434347 6.929806 6.823332 6.900926 5.301343 23 Br 6.902495 7.046587 7.543233 7.397433 5.695581 21 22 23 21 H 0.000000 22 H 2.511834 0.000000 23 Br 3.071420 2.491079 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 -1.350826 0.038497 0.891783 2 6 0 -0.001111 -0.405962 0.545804 3 6 0 0.959596 0.477882 0.107823 4 6 0 0.601555 1.859440 -0.033479 5 6 0 -0.701594 2.312937 0.291015 6 6 0 -1.655680 1.462197 0.747731 7 1 0 -2.647425 1.807570 1.010521 8 1 0 -0.922515 3.365679 0.170246 9 6 0 1.596879 2.846184 -0.531352 10 1 0 1.196162 3.856629 -0.546979 11 1 0 2.496721 2.836998 0.094722 12 1 0 1.915749 2.591669 -1.550080 13 7 0 2.253669 0.087680 -0.217392 14 6 0 2.863811 -1.141249 0.095728 15 8 0 2.267145 -2.011043 0.685131 16 6 0 4.294718 -1.251154 -0.363727 17 1 0 4.366561 -1.120168 -1.446423 18 1 0 4.916343 -0.489000 0.113382 19 1 0 4.669986 -2.235077 -0.095991 20 1 0 2.842420 0.769090 -0.669389 21 1 0 0.233920 -1.454738 0.645958 22 1 0 -1.680288 -0.364914 1.853187 23 35 0 -2.598416 -0.893766 -0.401326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0027436 0.4013351 0.3062419 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 953.7758739613 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= 1.29D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.91D-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 3.55D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1347 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1453 94. Error on total polarization charges = 0.01431 SCF Done: E(RB3LYP) = -3053.64889326 A.U. after 15 cycles NFock= 15 Conv=0.65D-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 -- -482.85319 -62.50706 -56.32762 -56.32265 -56.32262 Alpha occ. eigenvalues -- -19.13194 -14.38510 -10.31374 -10.28940 -10.28458 Alpha occ. eigenvalues -- -10.28164 -10.25841 -10.24959 -10.23312 -10.20959 Alpha occ. eigenvalues -- -10.18748 -8.72508 -6.55816 -6.54243 -6.54229 Alpha occ. eigenvalues -- -2.66787 -2.66355 -2.66343 -2.65096 -2.65096 Alpha occ. eigenvalues -- -1.08772 -0.98762 -0.92460 -0.86172 -0.81955 Alpha occ. eigenvalues -- -0.79732 -0.76230 -0.73263 -0.68412 -0.65744 Alpha occ. eigenvalues -- -0.61621 -0.58979 -0.54230 -0.53161 -0.51308 Alpha occ. eigenvalues -- -0.50336 -0.48614 -0.48072 -0.46648 -0.45423 Alpha occ. eigenvalues -- -0.44907 -0.44341 -0.42082 -0.41545 -0.40909 Alpha occ. eigenvalues -- -0.40592 -0.37655 -0.35240 -0.32364 -0.31840 Alpha occ. eigenvalues -- -0.29737 -0.27743 Alpha virt. eigenvalues -- -0.17833 -0.06443 -0.05547 -0.01190 -0.00704 Alpha virt. eigenvalues -- 0.00338 0.01351 0.02678 0.03029 0.03587 Alpha virt. eigenvalues -- 0.04137 0.04530 0.04958 0.05128 0.05702 Alpha virt. eigenvalues -- 0.06146 0.06494 0.06882 0.07371 0.07620 Alpha virt. eigenvalues -- 0.08489 0.08896 0.09695 0.09941 0.10306 Alpha virt. eigenvalues -- 0.10612 0.11122 0.12026 0.13365 0.13584 Alpha virt. eigenvalues -- 0.13936 0.14382 0.14541 0.15219 0.16084 Alpha virt. eigenvalues -- 0.16463 0.16974 0.17264 0.17737 0.18492 Alpha virt. eigenvalues -- 0.18576 0.18835 0.19486 0.19938 0.20074 Alpha virt. eigenvalues -- 0.20678 0.21120 0.21423 0.21944 0.22440 Alpha virt. eigenvalues -- 0.22845 0.23285 0.23808 0.24406 0.24915 Alpha virt. eigenvalues -- 0.25985 0.26408 0.27144 0.27444 0.27794 Alpha virt. eigenvalues -- 0.28775 0.29110 0.29834 0.30506 0.30716 Alpha virt. eigenvalues -- 0.32289 0.32541 0.32790 0.33574 0.34676 Alpha virt. eigenvalues -- 0.35411 0.36152 0.37007 0.37670 0.38852 Alpha virt. eigenvalues -- 0.39843 0.41044 0.41644 0.42105 0.43632 Alpha virt. eigenvalues -- 0.44442 0.45118 0.46175 0.46561 0.47523 Alpha virt. eigenvalues -- 0.47761 0.49394 0.50032 0.51309 0.52516 Alpha virt. eigenvalues -- 0.52701 0.53340 0.53683 0.54460 0.55590 Alpha virt. eigenvalues -- 0.56628 0.57481 0.57749 0.58266 0.58657 Alpha virt. eigenvalues -- 0.60419 0.61806 0.62271 0.62963 0.63243 Alpha virt. eigenvalues -- 0.63928 0.64246 0.64857 0.66076 0.66519 Alpha virt. eigenvalues -- 0.67967 0.68810 0.68999 0.70069 0.71189 Alpha virt. eigenvalues -- 0.71245 0.72952 0.73677 0.74548 0.74787 Alpha virt. eigenvalues -- 0.76015 0.76497 0.77721 0.78464 0.79958 Alpha virt. eigenvalues -- 0.80300 0.80598 0.82193 0.82654 0.83690 Alpha virt. eigenvalues -- 0.85454 0.86270 0.88823 0.91870 0.92534 Alpha virt. eigenvalues -- 0.93081 0.94917 0.99054 0.99453 1.00422 Alpha virt. eigenvalues -- 1.00967 1.02827 1.05871 1.07232 1.08017 Alpha virt. eigenvalues -- 1.08802 1.10133 1.10762 1.12439 1.12759 Alpha virt. eigenvalues -- 1.13537 1.14440 1.16051 1.16832 1.17962 Alpha virt. eigenvalues -- 1.20755 1.21164 1.23567 1.24273 1.24794 Alpha virt. eigenvalues -- 1.26447 1.27436 1.27925 1.28492 1.30429 Alpha virt. eigenvalues -- 1.31302 1.32164 1.32835 1.34335 1.39035 Alpha virt. eigenvalues -- 1.40383 1.42103 1.43532 1.43943 1.45420 Alpha virt. eigenvalues -- 1.50743 1.51253 1.51957 1.56277 1.57476 Alpha virt. eigenvalues -- 1.57610 1.60817 1.63208 1.64963 1.67727 Alpha virt. eigenvalues -- 1.69950 1.70656 1.72085 1.76091 1.77332 Alpha virt. eigenvalues -- 1.78074 1.81075 1.82918 1.84340 1.85180 Alpha virt. eigenvalues -- 1.86485 1.87466 1.89953 1.92348 1.94060 Alpha virt. eigenvalues -- 1.95026 1.96889 1.98359 1.98500 2.00867 Alpha virt. eigenvalues -- 2.03823 2.04602 2.05096 2.06273 2.11109 Alpha virt. eigenvalues -- 2.12636 2.15966 2.17896 2.19238 2.21428 Alpha virt. eigenvalues -- 2.24114 2.26092 2.27157 2.27693 2.28812 Alpha virt. eigenvalues -- 2.33088 2.33547 2.34549 2.37214 2.38347 Alpha virt. eigenvalues -- 2.40746 2.46587 2.48694 2.52767 2.54463 Alpha virt. eigenvalues -- 2.59868 2.61033 2.62397 2.63919 2.64562 Alpha virt. eigenvalues -- 2.67872 2.69413 2.72420 2.74955 2.77646 Alpha virt. eigenvalues -- 2.78778 2.81097 2.81830 2.84782 2.86204 Alpha virt. eigenvalues -- 2.87076 2.88216 2.91554 2.93164 2.95409 Alpha virt. eigenvalues -- 2.97468 3.03891 3.07389 3.08936 3.11558 Alpha virt. eigenvalues -- 3.12818 3.14900 3.15428 3.17847 3.20606 Alpha virt. eigenvalues -- 3.22514 3.23357 3.25448 3.28284 3.28479 Alpha virt. eigenvalues -- 3.30731 3.32533 3.33632 3.36029 3.36815 Alpha virt. eigenvalues -- 3.38590 3.40030 3.42405 3.43127 3.44160 Alpha virt. eigenvalues -- 3.45242 3.47141 3.47466 3.49722 3.50286 Alpha virt. eigenvalues -- 3.52170 3.52821 3.55249 3.56697 3.57493 Alpha virt. eigenvalues -- 3.58470 3.59047 3.59930 3.65775 3.66764 Alpha virt. eigenvalues -- 3.69178 3.70199 3.70686 3.72267 3.75263 Alpha virt. eigenvalues -- 3.77004 3.79302 3.81522 3.85703 3.88039 Alpha virt. eigenvalues -- 3.90715 3.92432 3.94648 4.01438 4.03634 Alpha virt. eigenvalues -- 4.12572 4.14560 4.17106 4.18941 4.27081 Alpha virt. eigenvalues -- 4.31767 4.34203 4.35806 4.45479 4.54196 Alpha virt. eigenvalues -- 4.64637 4.82048 4.96485 5.02103 5.04699 Alpha virt. eigenvalues -- 5.07765 5.10789 5.13714 5.34521 5.40571 Alpha virt. eigenvalues -- 5.51523 5.70411 6.09281 6.20044 6.21156 Alpha virt. eigenvalues -- 6.28672 6.30888 6.35559 6.81340 6.85990 Alpha virt. eigenvalues -- 6.89491 7.04280 7.21705 7.28640 7.55371 Alpha virt. eigenvalues -- 7.59287 7.72476 23.65751 23.82623 23.92349 Alpha virt. eigenvalues -- 23.93719 23.98306 24.02564 24.08466 24.14754 Alpha virt. eigenvalues -- 24.20734 35.69573 48.06486 50.01387 289.75710 Alpha virt. eigenvalues -- 289.79488 289.953441020.89938 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.860154 -0.750903 -1.331870 -1.050831 -0.823572 -0.188404 2 C -0.750903 7.836205 0.953906 -2.543084 0.389004 -0.177921 3 C -1.331870 0.953906 11.003257 -3.302107 0.043209 -0.428108 4 C -1.050831 -2.543084 -3.302107 12.682440 -0.736937 0.458211 5 C -0.823572 0.389004 0.043209 -0.736937 6.640415 0.399016 6 C -0.188404 -0.177921 -0.428108 0.458211 0.399016 5.621713 7 H -0.014711 -0.008201 -0.008031 0.014294 -0.027663 0.401393 8 H 0.010810 0.000854 0.003530 -0.049434 0.398299 -0.014039 9 C 0.081967 -0.204638 -0.504928 0.327825 -0.298254 -0.088298 10 H 0.001723 0.000246 0.058465 -0.096378 -0.006355 0.014834 11 H 0.006803 -0.005555 -0.131310 0.072031 -0.003931 -0.000466 12 H -0.001763 0.001407 0.005999 -0.014292 0.003638 -0.002814 13 N 0.038013 0.029849 -0.055965 -0.162335 0.050128 0.000802 14 C -0.215431 0.001515 0.123200 -0.186451 0.093839 0.016174 15 O 0.095998 0.245222 -0.341544 -0.110916 0.003323 0.001031 16 C -0.057330 -0.032512 -0.054369 -0.017403 0.044733 0.002078 17 H 0.000500 0.007833 0.000217 -0.007911 -0.000390 -0.000093 18 H -0.000397 0.001406 -0.003521 -0.001041 0.000620 -0.000022 19 H 0.000187 0.000813 -0.000007 0.001006 -0.000099 0.000051 20 H 0.006597 0.028387 -0.029714 -0.030377 -0.003715 0.000085 21 H -0.012837 0.408490 -0.052996 0.013685 0.001950 0.005580 22 H 0.372788 0.011164 -0.004272 -0.003522 0.005387 -0.031562 23 Br 0.253622 -0.068083 -0.009039 -0.025598 0.019252 0.002620 7 8 9 10 11 12 1 C -0.014711 0.010810 0.081967 0.001723 0.006803 -0.001763 2 C -0.008201 0.000854 -0.204638 0.000246 -0.005555 0.001407 3 C -0.008031 0.003530 -0.504928 0.058465 -0.131310 0.005999 4 C 0.014294 -0.049434 0.327825 -0.096378 0.072031 -0.014292 5 C -0.027663 0.398299 -0.298254 -0.006355 -0.003931 0.003638 6 C 0.401393 -0.014039 -0.088298 0.014834 -0.000466 -0.002814 7 H 0.475551 -0.004517 0.001564 -0.000058 0.000015 0.000008 8 H -0.004517 0.504130 -0.002203 0.004414 0.000076 0.000285 9 C 0.001564 -0.002203 6.135594 0.396349 0.428191 0.362505 10 H -0.000058 0.004414 0.396349 0.484109 -0.013862 -0.015080 11 H 0.000015 0.000076 0.428191 -0.013862 0.476775 -0.028302 12 H 0.000008 0.000285 0.362505 -0.015080 -0.028302 0.475709 13 N 0.000175 -0.000182 0.046100 -0.000688 0.007012 0.000858 14 C -0.000294 -0.000106 -0.011495 0.000152 -0.004284 0.004183 15 O 0.000011 -0.000008 -0.004557 0.000017 -0.000176 0.000061 16 C -0.000017 0.000000 -0.051018 0.000437 -0.002884 0.000490 17 H -0.000000 0.000000 -0.001838 -0.000001 0.000039 0.000008 18 H 0.000000 0.000000 -0.002152 -0.000003 -0.000084 0.000040 19 H -0.000000 0.000000 0.000301 -0.000000 -0.000003 -0.000001 20 H 0.000001 -0.000054 -0.013623 0.000119 -0.002499 0.002142 21 H -0.000113 0.000043 -0.000667 0.000013 -0.000005 0.000008 22 H -0.004003 -0.000278 -0.000714 0.000000 0.000012 -0.000010 23 Br -0.003548 -0.000499 -0.002840 -0.000009 0.000011 0.000131 13 14 15 16 17 18 1 C 0.038013 -0.215431 0.095998 -0.057330 0.000500 -0.000397 2 C 0.029849 0.001515 0.245222 -0.032512 0.007833 0.001406 3 C -0.055965 0.123200 -0.341544 -0.054369 0.000217 -0.003521 4 C -0.162335 -0.186451 -0.110916 -0.017403 -0.007911 -0.001041 5 C 0.050128 0.093839 0.003323 0.044733 -0.000390 0.000620 6 C 0.000802 0.016174 0.001031 0.002078 -0.000093 -0.000022 7 H 0.000175 -0.000294 0.000011 -0.000017 -0.000000 0.000000 8 H -0.000182 -0.000106 -0.000008 0.000000 0.000000 0.000000 9 C 0.046100 -0.011495 -0.004557 -0.051018 -0.001838 -0.002152 10 H -0.000688 0.000152 0.000017 0.000437 -0.000001 -0.000003 11 H 0.007012 -0.004284 -0.000176 -0.002884 0.000039 -0.000084 12 H 0.000858 0.004183 0.000061 0.000490 0.000008 0.000040 13 N 6.705517 0.419360 -0.018317 -0.085717 0.004592 0.000802 14 C 0.419360 4.921732 0.388767 -0.127569 -0.006125 -0.024245 15 O -0.018317 0.388767 8.224106 0.023874 0.000224 0.000286 16 C -0.085717 -0.127569 0.023874 5.766868 0.375048 0.397104 17 H 0.004592 -0.006125 0.000224 0.375048 0.504838 -0.025992 18 H 0.000802 -0.024245 0.000286 0.397104 -0.025992 0.508092 19 H 0.004544 -0.070535 0.004196 0.442538 -0.021292 -0.021040 20 H 0.377278 -0.029509 0.006870 0.026693 0.000725 0.000732 21 H -0.008539 -0.004648 -0.001667 0.001430 -0.000024 0.000004 22 H -0.000225 0.002119 0.000018 0.000299 0.000000 -0.000000 23 Br -0.000098 -0.011157 0.000502 -0.002699 -0.000007 0.000002 19 20 21 22 23 1 C 0.000187 0.006597 -0.012837 0.372788 0.253622 2 C 0.000813 0.028387 0.408490 0.011164 -0.068083 3 C -0.000007 -0.029714 -0.052996 -0.004272 -0.009039 4 C 0.001006 -0.030377 0.013685 -0.003522 -0.025598 5 C -0.000099 -0.003715 0.001950 0.005387 0.019252 6 C 0.000051 0.000085 0.005580 -0.031562 0.002620 7 H -0.000000 0.000001 -0.000113 -0.004003 -0.003548 8 H 0.000000 -0.000054 0.000043 -0.000278 -0.000499 9 C 0.000301 -0.013623 -0.000667 -0.000714 -0.002840 10 H -0.000000 0.000119 0.000013 0.000000 -0.000009 11 H -0.000003 -0.002499 -0.000005 0.000012 0.000011 12 H -0.000001 0.002142 0.000008 -0.000010 0.000131 13 N 0.004544 0.377278 -0.008539 -0.000225 -0.000098 14 C -0.070535 -0.029509 -0.004648 0.002119 -0.011157 15 O 0.004196 0.006870 -0.001667 0.000018 0.000502 16 C 0.442538 0.026693 0.001430 0.000299 -0.002699 17 H -0.021292 0.000725 -0.000024 0.000000 -0.000007 18 H -0.021040 0.000732 0.000004 -0.000000 0.000002 19 H 0.501546 -0.000374 0.000046 0.000000 -0.000009 20 H -0.000374 0.377609 -0.000184 0.000010 0.000090 21 H 0.000046 -0.000184 0.452549 -0.004239 -0.004078 22 H 0.000000 0.000010 -0.004239 0.466914 -0.035688 23 Br -0.000009 0.000090 -0.004078 -0.035688 34.856908 Mulliken charges: 1 1 C -0.281112 2 C -0.125404 3 C 0.065996 4 C 0.769125 5 C -0.191897 6 C 0.008141 7 H 0.178144 8 H 0.148876 9 C -0.593172 10 H 0.171556 11 H 0.202392 12 H 0.204791 13 N -0.352965 14 C 0.720811 15 O -0.517321 16 C -0.650074 17 H 0.169648 18 H 0.169409 19 H 0.158132 20 H 0.282711 21 H 0.206199 22 H 0.225801 23 Br 0.030214 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055311 2 C 0.080794 3 C 0.065996 4 C 0.769125 5 C -0.043021 6 C 0.186285 9 C -0.014432 13 N -0.070254 14 C 0.720811 15 O -0.517321 16 C -0.152885 23 Br 0.030214 Electronic spatial extent (au): = 3364.6013 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1968 Y= 8.8700 Z= -0.0873 Tot= 9.4289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.4364 YY= -65.5189 ZZ= -77.4556 XY= 5.8562 XZ= -11.6216 YZ= 1.7751 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.7005 YY= -1.3819 ZZ= -13.3186 XY= 5.8562 XZ= -11.6216 YZ= 1.7751 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.8490 YYY= 45.5968 ZZZ= -10.4926 XYY= -25.0339 XXY= 7.2345 XXZ= -17.8732 XZZ= -27.8392 YZZ= -7.6304 YYZ= -15.3033 XYZ= -2.4747 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2147.3558 YYYY= -1029.0111 ZZZZ= -210.5067 XXXY= 32.6110 XXXZ= -25.9469 YYYX= 111.3503 YYYZ= 8.5932 ZZZX= 6.5822 ZZZY= 2.4356 XXYY= -570.2211 XXZZ= -440.9420 YYZZ= -235.5893 XXYZ= 37.4674 YYXZ= -21.0560 ZZXY= 35.4947 N-N= 9.537758739613D+02 E-N=-9.157841518608D+03 KE= 3.048730757902D+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 -0.000610640 0.000038840 0.000280338 2 6 0.003196418 -0.000103958 0.003166403 3 6 -0.005798727 0.000423947 -0.003374199 4 6 0.004026405 -0.000297542 0.000991983 5 6 -0.000879090 0.000376115 -0.001130321 6 6 0.002250745 -0.000276388 0.000522169 7 1 0.000076328 0.000048855 0.000705440 8 1 -0.000623626 0.000188819 0.000471628 9 6 -0.000237966 0.000095940 -0.000822402 10 1 -0.000897645 0.000046265 -0.000443362 11 1 -0.000792891 -0.000522647 -0.000063099 12 1 -0.000708800 0.000469922 -0.000039486 13 7 -0.008182300 0.002256374 0.007148920 14 6 0.020154034 -0.004821072 -0.004940478 15 8 -0.012060218 0.002966308 -0.000372007 16 6 -0.000543628 0.000255857 0.000810700 17 1 0.000132360 0.000668249 -0.000700454 18 1 -0.000117291 -0.000752861 -0.000753280 19 1 -0.000215202 -0.000009889 0.000263599 20 1 0.000734386 -0.000084461 0.000363842 21 1 0.001209629 -0.000159225 -0.001670025 22 1 0.000831801 -0.000232367 0.000166581 23 35 -0.000944081 -0.000575082 -0.000582490 ------------------------------------------------------------------- Cartesian Forces: Max 0.020154034 RMS 0.003483330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011750432 RMS 0.002011254 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 --- 0.00675 0.00933 0.01029 0.01312 0.01485 Eigenvalues --- 0.01595 0.01665 0.01720 0.01785 0.01821 Eigenvalues --- 0.01897 0.01975 0.02102 0.02297 0.04852 Eigenvalues --- 0.07190 0.07252 0.07441 0.07469 0.07523 Eigenvalues --- 0.12204 0.13313 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17245 0.22007 0.22246 Eigenvalues --- 0.22665 0.24496 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.31667 0.33742 0.33973 0.34100 Eigenvalues --- 0.34420 0.34454 0.34473 0.35113 0.35148 Eigenvalues --- 0.35213 0.35689 0.35702 0.36023 0.36061 Eigenvalues --- 0.39564 0.41781 0.44427 0.46377 0.47285 Eigenvalues --- 0.47827 0.52409 1.00769 RFO step: Lambda=-1.25766400D-03 EMin= 6.75001903D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04732226 RMS(Int)= 0.00057374 Iteration 2 RMS(Cart)= 0.00101922 RMS(Int)= 0.00001722 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00001722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76377 0.00052 0.00000 0.00131 0.00131 2.76508 R2 2.76482 0.00057 0.00000 0.00151 0.00152 2.76634 R3 2.06628 -0.00074 0.00000 -0.00213 -0.00213 2.06414 R4 3.82534 0.00107 0.00000 0.00794 0.00794 3.83329 R5 2.60204 -0.00403 0.00000 -0.00813 -0.00813 2.59391 R6 2.03986 -0.00186 0.00000 -0.00513 -0.00513 2.03472 R7 2.71020 0.00125 0.00000 0.00311 0.00311 2.71331 R8 2.62709 0.00183 0.00000 0.00385 0.00385 2.63095 R9 2.67858 -0.00094 0.00000 -0.00211 -0.00211 2.67647 R10 2.81068 -0.00297 0.00000 -0.00878 -0.00878 2.80191 R11 2.56518 -0.00246 0.00000 -0.00455 -0.00455 2.56063 R12 2.04550 -0.00077 0.00000 -0.00216 -0.00216 2.04334 R13 2.04571 -0.00070 0.00000 -0.00196 -0.00196 2.04374 R14 2.05435 -0.00043 0.00000 -0.00121 -0.00121 2.05313 R15 2.07162 -0.00050 0.00000 -0.00146 -0.00146 2.07015 R16 2.07376 -0.00046 0.00000 -0.00134 -0.00134 2.07242 R17 2.65947 -0.00945 0.00000 -0.02122 -0.02122 2.63825 R18 1.90408 0.00082 0.00000 0.00177 0.00177 1.90585 R19 2.28332 0.01175 0.00000 0.01165 0.01165 2.29497 R20 2.84758 -0.00054 0.00000 -0.00171 -0.00171 2.84587 R21 2.06538 -0.00073 0.00000 -0.00211 -0.00211 2.06328 R22 2.06571 -0.00076 0.00000 -0.00219 -0.00219 2.06353 R23 2.05330 0.00031 0.00000 0.00089 0.00089 2.05419 A1 2.05411 0.00005 0.00000 0.00087 0.00086 2.05497 A2 1.95406 0.00003 0.00000 -0.00208 -0.00209 1.95197 A3 1.85220 0.00034 0.00000 0.00544 0.00542 1.85762 A4 1.96362 -0.00039 0.00000 -0.00565 -0.00565 1.95797 A5 1.83054 0.00031 0.00000 0.00527 0.00524 1.83578 A6 1.77834 -0.00031 0.00000 -0.00275 -0.00273 1.77560 A7 2.12242 -0.00014 0.00000 -0.00101 -0.00101 2.12141 A8 2.06491 -0.00084 0.00000 -0.00516 -0.00517 2.05974 A9 2.09584 0.00098 0.00000 0.00615 0.00615 2.10199 A10 2.06632 -0.00001 0.00000 -0.00019 -0.00019 2.06613 A11 2.14565 0.00457 0.00000 0.01824 0.01823 2.16388 A12 2.07113 -0.00456 0.00000 -0.01812 -0.01812 2.05301 A13 2.11200 0.00047 0.00000 0.00196 0.00196 2.11395 A14 2.10018 -0.00037 0.00000 -0.00153 -0.00153 2.09864 A15 2.07100 -0.00009 0.00000 -0.00041 -0.00041 2.07059 A16 2.12080 -0.00041 0.00000 -0.00171 -0.00171 2.11910 A17 2.06379 0.00007 0.00000 0.00002 0.00002 2.06381 A18 2.09858 0.00034 0.00000 0.00168 0.00168 2.10026 A19 2.09040 0.00004 0.00000 0.00011 0.00009 2.09049 A20 2.06853 0.00007 0.00000 0.00048 0.00046 2.06899 A21 2.12426 -0.00010 0.00000 -0.00057 -0.00060 2.12366 A22 1.95495 -0.00087 0.00000 -0.00437 -0.00437 1.95058 A23 1.93111 -0.00057 0.00000 -0.00404 -0.00405 1.92706 A24 1.92978 -0.00049 0.00000 -0.00354 -0.00355 1.92623 A25 1.89501 0.00095 0.00000 0.00682 0.00682 1.90183 A26 1.88529 0.00091 0.00000 0.00664 0.00664 1.89193 A27 1.86472 0.00017 0.00000 -0.00096 -0.00097 1.86375 A28 2.21008 0.00643 0.00000 0.02894 0.02894 2.23902 A29 2.04770 -0.00320 0.00000 -0.01461 -0.01461 2.03310 A30 2.02309 -0.00322 0.00000 -0.01474 -0.01475 2.00834 A31 2.12122 0.00616 0.00000 0.02451 0.02451 2.14572 A32 1.99055 -0.00311 0.00000 -0.01237 -0.01237 1.97819 A33 2.17141 -0.00305 0.00000 -0.01215 -0.01215 2.15926 A34 1.93448 -0.00068 0.00000 -0.00527 -0.00529 1.92919 A35 1.93485 -0.00077 0.00000 -0.00568 -0.00570 1.92915 A36 1.89534 0.00061 0.00000 0.00575 0.00576 1.90110 A37 1.88749 0.00012 0.00000 -0.00295 -0.00300 1.88449 A38 1.90701 0.00031 0.00000 0.00366 0.00366 1.91067 A39 1.90436 0.00043 0.00000 0.00473 0.00474 1.90910 D1 0.00788 -0.00013 0.00000 0.00820 0.00821 0.01609 D2 -3.13891 -0.00019 0.00000 0.00338 0.00341 -3.13550 D3 -2.30761 0.00038 0.00000 0.01820 0.01819 -2.28942 D4 0.82878 0.00032 0.00000 0.01338 0.01340 0.84218 D5 2.04953 0.00055 0.00000 0.01945 0.01945 2.06898 D6 -1.09726 0.00049 0.00000 0.01463 0.01466 -1.08261 D7 0.01324 0.00010 0.00000 -0.00956 -0.00957 0.00367 D8 -3.12997 0.00029 0.00000 0.00312 0.00311 -3.12686 D9 2.32448 -0.00023 0.00000 -0.01800 -0.01799 2.30649 D10 -0.81873 -0.00003 0.00000 -0.00532 -0.00531 -0.82404 D11 -2.04004 -0.00059 0.00000 -0.02082 -0.02083 -2.06087 D12 1.09993 -0.00040 0.00000 -0.00814 -0.00814 1.09179 D13 -0.02338 0.00005 0.00000 -0.00486 -0.00486 -0.02824 D14 3.13168 0.00017 0.00000 0.00151 0.00157 3.13326 D15 3.12351 0.00012 0.00000 0.00007 0.00008 3.12359 D16 -0.00462 0.00023 0.00000 0.00645 0.00652 0.00190 D17 0.01908 0.00010 0.00000 0.00284 0.00284 0.02192 D18 -3.11840 -0.00001 0.00000 -0.00067 -0.00069 -3.11909 D19 -3.13539 0.00006 0.00000 -0.00298 -0.00291 -3.13830 D20 0.01031 -0.00005 0.00000 -0.00650 -0.00643 0.00387 D21 -0.24641 -0.00030 0.00000 -0.01746 -0.01746 -0.26387 D22 2.97163 -0.00019 0.00000 -0.00991 -0.00991 2.96172 D23 2.90868 -0.00022 0.00000 -0.01120 -0.01120 2.89749 D24 -0.15646 -0.00011 0.00000 -0.00365 -0.00365 -0.16011 D25 0.00186 -0.00013 0.00000 -0.00449 -0.00448 -0.00262 D26 3.13850 -0.00020 0.00000 -0.00587 -0.00587 3.13263 D27 3.13941 -0.00002 0.00000 -0.00103 -0.00101 3.13840 D28 -0.00714 -0.00009 0.00000 -0.00241 -0.00240 -0.00953 D29 -3.10091 0.00009 0.00000 0.00505 0.00505 -3.09586 D30 -0.98387 0.00031 0.00000 0.00794 0.00793 -0.97593 D31 1.07854 -0.00014 0.00000 0.00199 0.00200 1.08054 D32 0.04469 -0.00002 0.00000 0.00161 0.00160 0.04629 D33 2.16174 0.00020 0.00000 0.00450 0.00449 2.16623 D34 -2.05904 -0.00025 0.00000 -0.00145 -0.00145 -2.06048 D35 -0.01788 0.00005 0.00000 0.00794 0.00793 -0.00995 D36 3.12539 -0.00015 0.00000 -0.00516 -0.00516 3.12022 D37 3.12876 0.00012 0.00000 0.00936 0.00936 3.13812 D38 -0.01116 -0.00009 0.00000 -0.00374 -0.00374 -0.01489 D39 0.02436 0.00001 0.00000 0.00060 0.00058 0.02494 D40 -3.11425 0.00005 0.00000 0.00349 0.00351 -3.11073 D41 3.09044 -0.00011 0.00000 -0.00688 -0.00691 3.08354 D42 -0.04816 -0.00006 0.00000 -0.00399 -0.00397 -0.05214 D43 -1.02705 0.00037 0.00000 0.00295 0.00295 -1.02411 D44 1.06921 -0.00044 0.00000 -0.00800 -0.00797 1.06125 D45 -3.12203 0.00001 0.00000 -0.00199 -0.00197 -3.12400 D46 2.11762 0.00040 0.00000 0.00587 0.00584 2.12346 D47 -2.06929 -0.00041 0.00000 -0.00509 -0.00508 -2.07437 D48 0.02265 0.00003 0.00000 0.00093 0.00092 0.02356 Item Value Threshold Converged? Maximum Force 0.011750 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.167058 0.001800 NO RMS Displacement 0.047529 0.001200 NO Predicted change in Energy=-6.336153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007506 -0.010267 -0.030207 2 6 0 -0.020319 -0.006835 1.432740 3 6 0 1.135561 0.001661 2.173015 4 6 0 2.391491 -0.028462 1.477806 5 6 0 2.444670 -0.039519 0.062520 6 6 0 1.315785 -0.025169 -0.686823 7 1 0 1.351692 -0.013862 -1.767671 8 1 0 3.415673 -0.053831 -0.413011 9 6 0 3.664958 -0.049416 2.236920 10 1 0 4.527699 -0.025166 1.576988 11 1 0 3.715974 0.804552 2.921176 12 1 0 3.726535 -0.953865 2.854077 13 7 0 1.168175 0.014893 3.564807 14 6 0 0.130456 0.307795 4.451627 15 8 0 -0.995219 0.578202 4.084729 16 6 0 0.550157 0.262031 5.897206 17 1 0 0.941184 -0.725183 6.151408 18 1 0 1.335264 0.995697 6.091477 19 1 0 -0.311891 0.482184 6.521739 20 1 0 2.066778 -0.141377 3.995192 21 1 0 -0.980323 -0.001681 1.920299 22 1 0 -0.656544 0.748058 -0.451033 23 35 0 -0.901205 -1.726124 -0.617439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463216 0.000000 3 C 2.475245 1.372639 0.000000 4 C 2.820960 2.412328 1.435821 0.000000 5 C 2.439103 2.820416 2.483879 1.416328 0.000000 6 C 1.463885 2.505605 2.865637 2.417183 1.355029 7 H 2.196731 3.482110 3.946638 3.408007 2.131867 8 H 3.429875 3.900648 3.448119 2.150531 1.081287 9 C 4.303296 3.772239 2.530720 1.482705 2.493435 10 H 4.797441 4.550342 3.444208 2.138512 2.575427 11 H 4.809088 4.102886 2.804088 2.128728 3.240460 12 H 4.800068 4.117764 2.844297 2.129046 3.204996 13 N 3.777818 2.441045 1.392237 2.419494 3.728058 14 C 4.494788 3.038980 2.509188 3.750861 4.973980 15 O 4.276033 2.885436 2.920149 4.316699 5.328469 16 C 5.958427 4.508790 3.778901 4.796456 6.141960 17 H 6.292474 4.868915 4.048913 4.942809 6.309133 18 H 6.344283 4.954443 4.047510 4.842569 6.216975 19 H 6.578185 5.120748 4.608407 5.745458 7.042181 20 H 4.523453 3.307602 2.051330 2.540751 3.952099 21 H 2.186402 1.076730 2.130925 3.400830 3.896582 22 H 1.092298 2.126793 3.264104 3.689705 3.240609 23 Br 2.028487 2.816939 3.862679 4.256049 3.808131 6 7 8 9 10 6 C 0.000000 7 H 1.081503 0.000000 8 H 2.117859 2.469154 0.000000 9 C 3.750664 4.624847 2.661635 0.000000 10 H 3.929533 4.612362 2.279807 1.086472 0.000000 11 H 4.412143 5.314595 3.455982 1.095477 1.775999 12 H 4.383169 5.280534 3.403023 1.096678 1.770679 13 N 4.254380 5.335712 4.569356 2.828665 3.903771 14 C 5.283894 6.346222 5.881167 4.186314 5.264044 15 O 5.335963 6.333175 6.331280 5.052282 6.095526 16 C 6.634615 7.711609 6.937564 4.816293 5.879423 17 H 6.884166 7.961551 7.047369 4.816515 5.854778 18 H 6.854772 7.923742 6.909268 4.623564 5.622670 19 H 7.407435 8.469231 7.891312 5.870059 6.937550 20 H 4.743285 5.808458 4.610796 2.377847 3.452151 21 H 3.474154 4.363434 4.977132 4.656303 5.518760 22 H 2.131562 2.519339 4.150594 5.151353 5.620242 23 Br 2.795193 3.054573 4.633982 5.639908 6.097685 11 12 13 14 15 11 H 0.000000 12 H 1.759728 0.000000 13 N 2.743921 2.826452 0.000000 14 C 3.930010 4.132279 1.396102 0.000000 15 O 4.858027 5.114361 2.295193 1.214446 0.000000 16 C 4.378753 4.563816 2.425513 1.505969 2.402754 17 H 4.524814 4.322367 2.699952 2.147924 3.117632 18 H 3.969272 4.472105 2.715504 2.147995 3.103626 19 H 5.412177 5.641175 3.339521 2.124017 2.532820 20 H 2.183606 2.171882 1.008533 2.039468 3.146687 21 H 4.868980 4.892147 2.705683 2.781587 2.240813 22 H 5.522128 5.747319 4.471476 4.984905 4.551559 23 Br 6.343852 5.836419 4.980427 5.558469 5.237283 16 17 18 19 20 16 C 0.000000 17 H 1.091839 0.000000 18 H 1.091971 1.766443 0.000000 19 H 1.087030 1.779066 1.778185 0.000000 20 H 2.465874 2.501411 2.494486 3.525668 0.000000 21 H 4.269391 4.702970 4.873955 4.674845 3.689108 22 H 6.480161 6.950928 6.843469 6.986346 5.289281 23 Br 6.964181 7.086153 7.577576 7.496117 5.709352 21 22 23 21 H 0.000000 22 H 2.508019 0.000000 23 Br 3.069214 2.491812 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 -1.367256 0.051840 0.881690 2 6 0 -0.022557 -0.416397 0.544736 3 6 0 0.953040 0.449121 0.116686 4 6 0 0.617146 1.837324 -0.030459 5 6 0 -0.679417 2.313877 0.282282 6 6 0 -1.649968 1.479918 0.727979 7 1 0 -2.635575 1.842371 0.986545 8 1 0 -0.879291 3.369738 0.162329 9 6 0 1.631027 2.803459 -0.517327 10 1 0 1.245003 3.818923 -0.532744 11 1 0 2.524236 2.771674 0.116106 12 1 0 1.952869 2.540036 -1.532083 13 7 0 2.250045 0.060769 -0.207790 14 6 0 2.894051 -1.140829 0.093074 15 8 0 2.351964 -2.049325 0.689444 16 6 0 4.320538 -1.189821 -0.387215 17 1 0 4.365737 -1.045614 -1.468545 18 1 0 4.910295 -0.400193 0.082974 19 1 0 4.745225 -2.157525 -0.132611 20 1 0 2.827080 0.753282 -0.660111 21 1 0 0.188511 -1.466906 0.650704 22 1 0 -1.701365 -0.333084 1.847774 23 35 0 -2.636811 -0.881555 -0.395715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0163393 0.3927154 0.3020624 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 951.2225335127 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= 1.39D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.66D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385007/Gau-130898.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000579 -0.000952 0.001126 Ang= -0.18 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= 10978707. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 935. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 1022 872. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1040 375. Error on total polarization charges = 0.01432 SCF Done: E(RB3LYP) = -3053.64927585 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 -0.000565561 -0.001441108 0.000001686 2 6 0.002535853 0.000597427 0.003290856 3 6 -0.002460551 -0.000112057 -0.001804107 4 6 0.002060565 0.000044276 -0.000152005 5 6 0.000166735 0.000101870 0.000044902 6 6 -0.000247648 0.000370899 0.000376228 7 1 -0.000156070 -0.000244690 -0.000011162 8 1 0.000041978 0.000035303 0.000053598 9 6 0.000391921 0.000255953 -0.000818960 10 1 -0.000128262 -0.000057988 0.000132120 11 1 0.000130875 0.000023967 0.000010123 12 1 0.000191758 -0.000134950 -0.000005789 13 7 -0.004729472 0.001277031 0.002744867 14 6 0.007467021 -0.001607680 -0.002515889 15 8 -0.002906020 0.000084448 -0.003501396 16 6 -0.000631580 0.000108316 0.001317443 17 1 0.000131280 -0.000097613 0.000118569 18 1 0.000127180 0.000004386 0.000127162 19 1 0.000263258 -0.000066408 -0.000050696 20 1 -0.000542517 -0.000132697 0.000176945 21 1 -0.001094055 0.000082618 0.000706375 22 1 0.000082709 0.000315512 -0.000123670 23 35 -0.000129396 0.000593186 -0.000117198 ------------------------------------------------------------------- Cartesian Forces: Max 0.007467021 RMS 0.001507655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006491681 RMS 0.001470415 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.83D-04 DEPred=-6.34D-04 R= 6.04D-01 TightC=F SS= 1.41D+00 RLast= 8.71D-02 DXNew= 5.0454D-01 2.6122D-01 Trust test= 6.04D-01 RLast= 8.71D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00675 0.00933 0.01041 0.01282 0.01474 Eigenvalues --- 0.01596 0.01669 0.01727 0.01783 0.01849 Eigenvalues --- 0.01897 0.01981 0.02102 0.02295 0.04793 Eigenvalues --- 0.07216 0.07232 0.07413 0.07441 0.07498 Eigenvalues --- 0.12145 0.13302 0.15733 0.15985 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.17318 0.22097 0.22660 Eigenvalues --- 0.22854 0.23858 0.24717 0.24999 0.25000 Eigenvalues --- 0.31303 0.32440 0.33968 0.34088 0.34362 Eigenvalues --- 0.34421 0.34467 0.34542 0.35094 0.35205 Eigenvalues --- 0.35268 0.35662 0.35696 0.35941 0.36098 Eigenvalues --- 0.39879 0.41731 0.45361 0.46479 0.47386 Eigenvalues --- 0.51343 0.55825 0.94846 RFO step: Lambda=-3.98945134D-04 EMin= 6.74999942D-03 Quartic linear search produced a step of -0.27675. Iteration 1 RMS(Cart)= 0.02444236 RMS(Int)= 0.00017839 Iteration 2 RMS(Cart)= 0.00026274 RMS(Int)= 0.00001043 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76508 -0.00022 -0.00036 0.00014 -0.00022 2.76485 R2 2.76634 0.00006 -0.00042 0.00097 0.00055 2.76689 R3 2.06414 0.00022 0.00059 -0.00080 -0.00021 2.06393 R4 3.83329 -0.00041 -0.00220 0.00227 0.00008 3.83336 R5 2.59391 -0.00323 0.00225 -0.00962 -0.00737 2.58654 R6 2.03472 0.00129 0.00142 -0.00043 0.00099 2.03572 R7 2.71331 0.00229 -0.00086 0.00596 0.00510 2.71841 R8 2.63095 -0.00161 -0.00107 -0.00018 -0.00124 2.62970 R9 2.67647 -0.00002 0.00058 -0.00113 -0.00054 2.67593 R10 2.80191 0.00016 0.00243 -0.00483 -0.00240 2.79951 R11 2.56063 0.00063 0.00126 -0.00174 -0.00048 2.56015 R12 2.04334 0.00001 0.00060 -0.00124 -0.00064 2.04269 R13 2.04374 0.00000 0.00054 -0.00115 -0.00061 2.04314 R14 2.05313 -0.00018 0.00034 -0.00109 -0.00076 2.05238 R15 2.07015 0.00003 0.00041 -0.00080 -0.00039 2.06976 R16 2.07242 0.00012 0.00037 -0.00053 -0.00016 2.07226 R17 2.63825 -0.00649 0.00587 -0.02310 -0.01723 2.62102 R18 1.90585 -0.00039 -0.00049 0.00044 -0.00005 1.90580 R19 2.29497 0.00377 -0.00322 0.00966 0.00644 2.30141 R20 2.84587 0.00142 0.00047 0.00223 0.00270 2.84857 R21 2.06328 0.00016 0.00058 -0.00091 -0.00033 2.06295 R22 2.06353 0.00012 0.00060 -0.00104 -0.00043 2.06310 R23 2.05419 -0.00025 -0.00025 0.00001 -0.00023 2.05395 A1 2.05497 -0.00048 -0.00024 -0.00112 -0.00136 2.05361 A2 1.95197 0.00022 0.00058 -0.00122 -0.00064 1.95132 A3 1.85762 0.00036 -0.00150 0.00582 0.00432 1.86194 A4 1.95797 -0.00010 0.00156 -0.00495 -0.00339 1.95459 A5 1.83578 0.00036 -0.00145 0.00556 0.00411 1.83989 A6 1.77560 -0.00028 0.00076 -0.00291 -0.00215 1.77345 A7 2.12141 0.00013 0.00028 -0.00082 -0.00055 2.12086 A8 2.05974 0.00007 0.00143 -0.00223 -0.00080 2.05894 A9 2.10199 -0.00020 -0.00170 0.00301 0.00130 2.10329 A10 2.06613 0.00161 0.00005 0.00432 0.00437 2.07050 A11 2.16388 -0.00637 -0.00504 -0.00760 -0.01265 2.15123 A12 2.05301 0.00477 0.00502 0.00337 0.00838 2.06139 A13 2.11395 -0.00178 -0.00054 -0.00371 -0.00425 2.10970 A14 2.09864 0.00229 0.00042 0.00557 0.00599 2.10464 A15 2.07059 -0.00051 0.00011 -0.00186 -0.00174 2.06885 A16 2.11910 -0.00003 0.00047 -0.00057 -0.00010 2.11900 A17 2.06381 -0.00006 -0.00001 -0.00051 -0.00051 2.06330 A18 2.10026 0.00008 -0.00046 0.00107 0.00060 2.10087 A19 2.09049 0.00055 -0.00002 0.00200 0.00198 2.09247 A20 2.06899 -0.00043 -0.00013 -0.00142 -0.00154 2.06745 A21 2.12366 -0.00012 0.00017 -0.00064 -0.00047 2.12319 A22 1.95058 -0.00006 0.00121 -0.00311 -0.00190 1.94868 A23 1.92706 0.00017 0.00112 -0.00128 -0.00016 1.92690 A24 1.92623 0.00016 0.00098 -0.00125 -0.00027 1.92596 A25 1.90183 -0.00008 -0.00189 0.00342 0.00153 1.90336 A26 1.89193 -0.00016 -0.00184 0.00260 0.00077 1.89270 A27 1.86375 -0.00004 0.00027 -0.00012 0.00015 1.86390 A28 2.23902 -0.00588 -0.00801 -0.00228 -0.01031 2.22871 A29 2.03310 0.00327 0.00404 0.00301 0.00704 2.04014 A30 2.00834 0.00261 0.00408 -0.00005 0.00401 2.01235 A31 2.14572 -0.00430 -0.00678 0.00191 -0.00492 2.14081 A32 1.97819 0.00286 0.00342 0.00107 0.00444 1.98263 A33 2.15926 0.00144 0.00336 -0.00289 0.00043 2.15969 A34 1.92919 0.00009 0.00147 -0.00261 -0.00114 1.92805 A35 1.92915 0.00012 0.00158 -0.00270 -0.00112 1.92803 A36 1.90110 0.00013 -0.00159 0.00384 0.00225 1.90335 A37 1.88449 -0.00016 0.00083 -0.00238 -0.00154 1.88295 A38 1.91067 -0.00009 -0.00101 0.00165 0.00064 1.91131 A39 1.90910 -0.00010 -0.00131 0.00221 0.00090 1.91000 D1 0.01609 -0.00015 -0.00227 0.00382 0.00155 0.01764 D2 -3.13550 -0.00024 -0.00094 -0.00179 -0.00273 -3.13822 D3 -2.28942 0.00025 -0.00504 0.01377 0.00874 -2.28068 D4 0.84218 0.00016 -0.00371 0.00817 0.00446 0.84664 D5 2.06898 0.00029 -0.00538 0.01462 0.00924 2.07822 D6 -1.08261 0.00020 -0.00406 0.00902 0.00496 -1.07764 D7 0.00367 0.00004 0.00265 -0.00761 -0.00496 -0.00129 D8 -3.12686 0.00008 -0.00086 -0.00128 -0.00216 -3.12901 D9 2.30649 -0.00022 0.00498 -0.01591 -0.01093 2.29556 D10 -0.82404 -0.00018 0.00147 -0.00959 -0.00812 -0.83216 D11 -2.06087 -0.00040 0.00576 -0.01850 -0.01273 -2.07360 D12 1.09179 -0.00036 0.00225 -0.01218 -0.00993 1.08186 D13 -0.02824 0.00017 0.00135 0.00245 0.00380 -0.02444 D14 3.13326 -0.00010 -0.00044 -0.00293 -0.00335 3.12991 D15 3.12359 0.00027 -0.00002 0.00822 0.00819 3.13178 D16 0.00190 -0.00001 -0.00180 0.00284 0.00105 0.00295 D17 0.02192 -0.00013 -0.00079 -0.00536 -0.00616 0.01576 D18 -3.11909 -0.00013 0.00019 -0.00558 -0.00541 -3.12450 D19 -3.13830 -0.00000 0.00080 -0.00046 0.00037 -3.13793 D20 0.00387 -0.00000 0.00178 -0.00068 0.00113 0.00500 D21 -0.26387 0.00059 0.00483 0.01709 0.02192 -0.24195 D22 2.96172 0.00031 0.00274 0.00670 0.00943 2.97115 D23 2.89749 0.00035 0.00310 0.01174 0.01485 2.91234 D24 -0.16011 0.00007 0.00101 0.00135 0.00237 -0.15774 D25 -0.00262 0.00005 0.00124 0.00162 0.00286 0.00024 D26 3.13263 0.00001 0.00162 0.00027 0.00189 3.13452 D27 3.13840 0.00004 0.00028 0.00184 0.00212 3.14053 D28 -0.00953 0.00001 0.00066 0.00049 0.00116 -0.00838 D29 -3.09586 -0.00003 -0.00140 0.00095 -0.00045 -3.09631 D30 -0.97593 -0.00005 -0.00220 0.00230 0.00010 -0.97583 D31 1.08054 0.00010 -0.00055 0.00059 0.00003 1.08057 D32 0.04629 -0.00002 -0.00044 0.00073 0.00029 0.04658 D33 2.16623 -0.00005 -0.00124 0.00208 0.00084 2.16707 D34 -2.06048 0.00011 0.00040 0.00037 0.00077 -2.05972 D35 -0.00995 0.00002 -0.00219 0.00502 0.00282 -0.00713 D36 3.12022 -0.00002 0.00143 -0.00151 -0.00009 3.12014 D37 3.13812 0.00006 -0.00259 0.00640 0.00381 -3.14125 D38 -0.01489 0.00001 0.00103 -0.00013 0.00090 -0.01399 D39 0.02494 0.00014 -0.00016 0.00961 0.00944 0.03438 D40 -3.11073 -0.00013 -0.00097 -0.00703 -0.00799 -3.11872 D41 3.08354 0.00044 0.00191 0.02000 0.02190 3.10543 D42 -0.05214 0.00017 0.00110 0.00336 0.00447 -0.04767 D43 -1.02411 0.00015 -0.00082 0.01166 0.01086 -1.01325 D44 1.06125 0.00009 0.00220 0.00529 0.00750 1.06875 D45 -3.12400 0.00013 0.00055 0.00879 0.00934 -3.11466 D46 2.12346 -0.00009 -0.00161 -0.00515 -0.00677 2.11669 D47 -2.07437 -0.00015 0.00141 -0.01152 -0.01013 -2.08450 D48 0.02356 -0.00012 -0.00025 -0.00802 -0.00829 0.01528 Item Value Threshold Converged? Maximum Force 0.006492 0.000450 NO RMS Force 0.001470 0.000300 NO Maximum Displacement 0.080267 0.001800 NO RMS Displacement 0.024430 0.001200 NO Predicted change in Energy=-2.641462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006493 -0.006893 -0.010854 2 6 0 -0.008522 -0.001480 1.452156 3 6 0 1.150909 0.002241 2.179584 4 6 0 2.405661 -0.030120 1.476809 5 6 0 2.445646 -0.046004 0.061421 6 6 0 1.310028 -0.031092 -0.677203 7 1 0 1.336313 -0.023385 -1.758038 8 1 0 3.412100 -0.063580 -0.422419 9 6 0 3.686333 -0.049263 2.221232 10 1 0 4.540150 -0.027408 1.550360 11 1 0 3.744845 0.806385 2.902448 12 1 0 3.754301 -0.952074 2.839966 13 7 0 1.178913 0.021021 3.570754 14 6 0 0.132095 0.301355 4.436384 15 8 0 -0.996252 0.542590 4.046762 16 6 0 0.524989 0.261792 5.891141 17 1 0 0.931546 -0.717645 6.150277 18 1 0 1.292789 1.009384 6.099687 19 1 0 -0.351666 0.463864 6.501064 20 1 0 2.073510 -0.130333 4.011068 21 1 0 -0.965007 0.013094 1.947538 22 1 0 -0.650896 0.760094 -0.426112 23 35 0 -0.930220 -1.708224 -0.596486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463098 0.000000 3 C 2.471394 1.368738 0.000000 4 C 2.823063 2.414479 1.438521 0.000000 5 C 2.440537 2.821182 2.483000 1.416042 0.000000 6 C 1.464175 2.504720 2.861409 2.416646 1.354775 7 H 2.195756 3.480576 3.942068 3.407020 2.131094 8 H 3.430854 3.901096 3.447860 2.149676 1.080946 9 C 4.304093 3.774349 2.536289 1.481436 2.490803 10 H 4.794982 4.549806 3.447283 2.135758 2.569871 11 H 4.808744 4.104114 2.810282 2.127346 3.238197 12 H 4.802770 4.121709 2.850346 2.127681 3.202164 13 N 3.768721 2.428778 1.391578 2.427371 3.731558 14 C 4.459677 3.002848 2.494112 3.746740 4.961197 15 O 4.215647 2.829064 2.896313 4.301821 5.298684 16 C 5.930816 4.478675 3.772903 4.807126 6.145673 17 H 6.270600 4.844477 4.041381 4.948435 6.310133 18 H 6.326618 4.931004 4.049898 4.867243 6.237274 19 H 6.538728 5.081905 4.598480 5.752392 7.039455 20 H 4.523677 3.301438 2.055019 2.557897 3.968036 21 H 2.186209 1.077255 2.128629 3.403652 3.897881 22 H 1.092185 2.126154 3.257375 3.686202 3.236673 23 Br 2.028528 2.821248 3.868250 4.271146 3.819986 6 7 8 9 10 6 C 0.000000 7 H 1.081182 0.000000 8 H 2.117706 2.468681 0.000000 9 C 3.748076 4.621455 2.657874 0.000000 10 H 3.923741 4.605441 2.272810 1.086071 0.000000 11 H 4.409490 5.311278 3.452868 1.095269 1.776475 12 H 4.380999 5.277383 3.398481 1.096594 1.770776 13 N 4.250299 5.331301 4.575993 2.848386 3.922021 14 C 5.258024 6.318739 5.873634 4.202670 5.279031 15 O 5.288089 6.281473 6.306710 5.060578 6.099891 16 C 6.621572 7.697371 6.949987 4.853770 5.920096 17 H 6.872342 7.949043 7.055585 4.844892 5.887078 18 H 6.856320 7.925425 6.941225 4.678910 5.684775 19 H 7.384695 8.443901 7.898022 5.906412 6.977154 20 H 4.751067 5.817000 4.631640 2.410660 3.485683 21 H 3.473758 4.362189 4.978116 4.659802 5.519614 22 H 2.129376 2.517313 4.145647 5.145390 5.610130 23 Br 2.799643 3.053696 4.646601 5.657230 6.112205 11 12 13 14 15 11 H 0.000000 12 H 1.759594 0.000000 13 N 2.765399 2.848436 0.000000 14 C 3.957268 4.152110 1.386986 0.000000 15 O 4.884367 5.124270 2.286911 1.217853 0.000000 16 C 4.426775 4.605605 2.422764 1.507398 2.407230 17 H 4.559134 4.356727 2.694579 2.148235 3.119194 18 H 4.034367 4.531241 2.717597 2.148277 3.110001 19 H 5.463402 5.680448 3.335491 2.126814 2.538757 20 H 2.213557 2.207215 1.008508 2.033800 3.142856 21 H 4.870715 4.898964 2.689105 2.735156 2.165199 22 H 5.513982 5.744958 4.457507 4.946452 4.491457 23 Br 6.357832 5.858814 4.980424 5.522382 5.160454 16 17 18 19 20 16 C 0.000000 17 H 1.091667 0.000000 18 H 1.091743 1.765130 0.000000 19 H 1.086906 1.779227 1.778463 0.000000 20 H 2.467054 2.495042 2.504159 3.526277 0.000000 21 H 4.223026 4.668395 4.830174 4.616707 3.675774 22 H 6.445053 6.923636 6.813671 6.939962 5.282407 23 Br 6.934544 7.068680 7.560814 7.444992 5.722036 21 22 23 21 H 0.000000 22 H 2.508164 0.000000 23 Br 3.071841 2.489908 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 -1.354759 0.063194 0.873006 2 6 0 -0.008865 -0.403420 0.539098 3 6 0 0.962830 0.461057 0.112562 4 6 0 0.630789 1.852958 -0.034754 5 6 0 -0.667782 2.326749 0.272508 6 6 0 -1.638237 1.490832 0.713955 7 1 0 -2.625228 1.851536 0.968308 8 1 0 -0.868452 3.382109 0.152544 9 6 0 1.642929 2.822743 -0.514067 10 1 0 1.252141 3.835980 -0.527713 11 1 0 2.533398 2.791485 0.122881 12 1 0 1.969523 2.563179 -1.528208 13 7 0 2.257529 0.059070 -0.201528 14 6 0 2.865239 -1.151752 0.095675 15 8 0 2.283763 -2.055953 0.667928 16 6 0 4.296155 -1.239128 -0.370259 17 1 0 4.356885 -1.080340 -1.448607 18 1 0 4.903469 -0.473303 0.116141 19 1 0 4.689648 -2.222267 -0.125384 20 1 0 2.851188 0.741063 -0.648232 21 1 0 0.204155 -1.453427 0.651286 22 1 0 -1.685785 -0.313880 1.843112 23 35 0 -2.629245 -0.883640 -0.389577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0070054 0.3972399 0.3032457 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 952.1556824434 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= 1.33D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.63D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385007/Gau-130898.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 0.001042 0.000410 0.002455 Ang= 0.31 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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 3.55D-15 for 1500. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1461 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1500. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1124 943. Error on total polarization charges = 0.01436 SCF Done: E(RB3LYP) = -3053.64954484 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 0.000069244 -0.001643170 -0.000264612 2 6 -0.000465084 0.000257481 -0.000673049 3 6 0.000565862 0.000046996 -0.001190142 4 6 -0.000152306 -0.000162698 0.000313431 5 6 -0.000029680 0.000124472 0.000205392 6 6 -0.000754508 0.000307683 -0.000075033 7 1 -0.000036705 -0.000241835 -0.000279270 8 1 0.000203613 0.000015402 -0.000145502 9 6 -0.000087882 0.000125980 -0.000021314 10 1 0.000178373 0.000008169 0.000146621 11 1 0.000128346 0.000065422 0.000253517 12 1 0.000097913 -0.000082763 0.000213302 13 7 -0.000065240 0.000873762 0.001013979 14 6 0.001311850 -0.002451784 -0.000015304 15 8 -0.000673223 0.000841157 -0.000303485 16 6 -0.000683153 0.000828680 0.000435386 17 1 0.000015713 -0.000246437 0.000077279 18 1 0.000147288 0.000212012 0.000308187 19 1 0.000186903 -0.000017780 -0.000121444 20 1 0.000148463 -0.000018469 -0.000190419 21 1 -0.000231636 -0.000141550 0.000362447 22 1 -0.000043867 0.000505760 -0.000126275 23 35 0.000169717 0.000793510 0.000076308 ------------------------------------------------------------------- Cartesian Forces: Max 0.002451784 RMS 0.000540461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001488736 RMS 0.000339880 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 Update second derivatives using D2CorX and points 1 2 3 DE= -2.69D-04 DEPred=-2.64D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.22D-02 DXNew= 5.0454D-01 1.8649D-01 Trust test= 1.02D+00 RLast= 6.22D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00675 0.00933 0.01101 0.01279 0.01470 Eigenvalues --- 0.01598 0.01669 0.01712 0.01788 0.01807 Eigenvalues --- 0.01904 0.01977 0.02102 0.02293 0.04698 Eigenvalues --- 0.07199 0.07246 0.07383 0.07427 0.07502 Eigenvalues --- 0.12078 0.13398 0.15922 0.15993 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16245 0.17344 0.21854 0.22611 Eigenvalues --- 0.22797 0.23104 0.24748 0.24999 0.25926 Eigenvalues --- 0.31050 0.33772 0.33981 0.34117 0.34253 Eigenvalues --- 0.34451 0.34468 0.34898 0.35102 0.35182 Eigenvalues --- 0.35478 0.35695 0.35769 0.36007 0.36678 Eigenvalues --- 0.39505 0.41925 0.43067 0.46434 0.47381 Eigenvalues --- 0.52899 0.56372 0.92823 RFO step: Lambda=-1.24217175D-04 EMin= 6.74996666D-03 Quartic linear search produced a step of 0.00069. Iteration 1 RMS(Cart)= 0.01107600 RMS(Int)= 0.00011564 Iteration 2 RMS(Cart)= 0.00017241 RMS(Int)= 0.00005407 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76485 0.00016 -0.00000 0.00045 0.00045 2.76531 R2 2.76689 -0.00022 0.00000 -0.00033 -0.00032 2.76657 R3 2.06393 0.00043 -0.00000 0.00097 0.00097 2.06490 R4 3.83336 -0.00077 0.00000 -0.00487 -0.00487 3.82849 R5 2.58654 0.00082 -0.00001 -0.00119 -0.00119 2.58535 R6 2.03572 0.00037 0.00000 0.00080 0.00080 2.03652 R7 2.71841 -0.00047 0.00000 0.00057 0.00058 2.71899 R8 2.62970 0.00121 -0.00000 0.00254 0.00254 2.63224 R9 2.67593 0.00044 -0.00000 0.00068 0.00068 2.67661 R10 2.79951 0.00057 -0.00000 0.00016 0.00016 2.79967 R11 2.56015 0.00080 -0.00000 0.00092 0.00091 2.56107 R12 2.04269 0.00025 -0.00000 0.00029 0.00029 2.04299 R13 2.04314 0.00028 -0.00000 0.00041 0.00041 2.04355 R14 2.05238 0.00005 -0.00000 -0.00018 -0.00018 2.05219 R15 2.06976 0.00021 -0.00000 0.00036 0.00036 2.07012 R16 2.07226 0.00020 -0.00000 0.00040 0.00040 2.07266 R17 2.62102 -0.00016 -0.00001 -0.00711 -0.00713 2.61390 R18 1.90580 0.00005 -0.00000 0.00026 0.00026 1.90607 R19 2.30141 0.00089 0.00000 0.00374 0.00374 2.30515 R20 2.84857 0.00057 0.00000 0.00235 0.00235 2.85092 R21 2.06295 0.00024 -0.00000 0.00040 0.00040 2.06335 R22 2.06310 0.00031 -0.00000 0.00056 0.00056 2.06366 R23 2.05395 -0.00022 -0.00000 -0.00060 -0.00060 2.05335 A1 2.05361 -0.00010 -0.00000 -0.00058 -0.00059 2.05302 A2 1.95132 0.00003 -0.00000 -0.00141 -0.00142 1.94990 A3 1.86194 0.00018 0.00000 0.00414 0.00413 1.86607 A4 1.95459 -0.00011 -0.00000 -0.00362 -0.00363 1.95096 A5 1.83989 0.00014 0.00000 0.00377 0.00377 1.84366 A6 1.77345 -0.00010 -0.00000 -0.00140 -0.00139 1.77206 A7 2.12086 -0.00003 -0.00000 -0.00054 -0.00055 2.12032 A8 2.05894 0.00024 -0.00000 0.00078 0.00078 2.05972 A9 2.10329 -0.00020 0.00000 -0.00027 -0.00027 2.10302 A10 2.07050 0.00029 0.00000 0.00230 0.00230 2.07280 A11 2.15123 0.00022 -0.00001 -0.00091 -0.00092 2.15031 A12 2.06139 -0.00051 0.00001 -0.00138 -0.00137 2.06002 A13 2.10970 -0.00033 -0.00000 -0.00224 -0.00224 2.10746 A14 2.10464 -0.00045 0.00000 -0.00025 -0.00025 2.10439 A15 2.06885 0.00077 -0.00000 0.00249 0.00249 2.07133 A16 2.11900 0.00013 -0.00000 0.00041 0.00040 2.11940 A17 2.06330 -0.00002 -0.00000 -0.00018 -0.00018 2.06312 A18 2.10087 -0.00011 0.00000 -0.00023 -0.00022 2.10064 A19 2.09247 0.00004 0.00000 0.00065 0.00064 2.09311 A20 2.06745 -0.00006 -0.00000 -0.00069 -0.00069 2.06676 A21 2.12319 0.00002 -0.00000 0.00002 0.00002 2.12321 A22 1.94868 0.00028 -0.00000 0.00107 0.00107 1.94975 A23 1.92690 0.00016 -0.00000 0.00045 0.00045 1.92735 A24 1.92596 0.00008 -0.00000 -0.00010 -0.00010 1.92586 A25 1.90336 -0.00018 0.00000 0.00030 0.00030 1.90366 A26 1.89270 -0.00016 0.00000 0.00007 0.00007 1.89276 A27 1.86390 -0.00022 0.00000 -0.00192 -0.00192 1.86198 A28 2.22871 -0.00030 -0.00001 -0.00140 -0.00142 2.22729 A29 2.04014 -0.00008 0.00000 -0.00009 -0.00009 2.04005 A30 2.01235 0.00038 0.00000 0.00187 0.00187 2.01421 A31 2.14081 -0.00073 -0.00000 -0.00176 -0.00209 2.13872 A32 1.98263 0.00149 0.00000 0.00606 0.00574 1.98837 A33 2.15969 -0.00075 0.00000 -0.00381 -0.00414 2.15555 A34 1.92805 -0.00004 -0.00000 -0.00100 -0.00100 1.92705 A35 1.92803 0.00038 -0.00000 0.00173 0.00173 1.92976 A36 1.90335 -0.00009 0.00000 0.00029 0.00029 1.90363 A37 1.88295 -0.00006 -0.00000 -0.00040 -0.00040 1.88256 A38 1.91131 -0.00003 0.00000 -0.00019 -0.00019 1.91113 A39 1.91000 -0.00017 0.00000 -0.00045 -0.00045 1.90955 D1 0.01764 -0.00005 0.00000 0.00627 0.00627 0.02391 D2 -3.13822 -0.00005 -0.00000 0.00342 0.00342 -3.13481 D3 -2.28068 0.00019 0.00001 0.01381 0.01381 -2.26687 D4 0.84664 0.00018 0.00000 0.01096 0.01097 0.85760 D5 2.07822 0.00020 0.00001 0.01388 0.01389 2.09211 D6 -1.07764 0.00020 0.00000 0.01104 0.01105 -1.06660 D7 -0.00129 0.00003 -0.00000 -0.00795 -0.00796 -0.00925 D8 -3.12901 0.00001 -0.00000 -0.00587 -0.00587 -3.13488 D9 2.29556 -0.00014 -0.00001 -0.01451 -0.01451 2.28105 D10 -0.83216 -0.00016 -0.00001 -0.01242 -0.01242 -0.84458 D11 -2.07360 -0.00024 -0.00001 -0.01572 -0.01574 -2.08934 D12 1.08186 -0.00026 -0.00001 -0.01364 -0.01365 1.06822 D13 -0.02444 0.00004 0.00000 -0.00053 -0.00053 -0.02497 D14 3.12991 0.00003 -0.00000 -0.00168 -0.00169 3.12822 D15 3.13178 0.00004 0.00001 0.00237 0.00238 3.13416 D16 0.00295 0.00003 0.00000 0.00122 0.00122 0.00417 D17 0.01576 -0.00002 -0.00000 -0.00386 -0.00386 0.01190 D18 -3.12450 -0.00005 -0.00000 -0.00391 -0.00392 -3.12841 D19 -3.13793 -0.00000 0.00000 -0.00276 -0.00276 -3.14069 D20 0.00500 -0.00003 0.00000 -0.00282 -0.00282 0.00218 D21 -0.24195 0.00015 0.00002 0.01167 0.01168 -0.23027 D22 2.97115 0.00007 0.00001 0.00477 0.00478 2.97593 D23 2.91234 0.00013 0.00001 0.01049 0.01050 2.92285 D24 -0.15774 0.00005 0.00000 0.00360 0.00361 -0.15414 D25 0.00024 0.00000 0.00000 0.00216 0.00216 0.00240 D26 3.13452 -0.00001 0.00000 0.00215 0.00215 3.13667 D27 3.14053 0.00003 0.00000 0.00221 0.00221 -3.14045 D28 -0.00838 0.00001 0.00000 0.00220 0.00220 -0.00617 D29 -3.09631 0.00001 -0.00000 0.00088 0.00088 -3.09544 D30 -0.97583 0.00008 0.00000 0.00230 0.00230 -0.97353 D31 1.08057 -0.00004 0.00000 0.00014 0.00014 1.08072 D32 0.04658 -0.00002 0.00000 0.00082 0.00082 0.04741 D33 2.16707 0.00006 0.00000 0.00225 0.00225 2.16931 D34 -2.05972 -0.00006 0.00000 0.00009 0.00009 -2.05962 D35 -0.00713 -0.00001 0.00000 0.00390 0.00390 -0.00323 D36 3.12014 0.00001 -0.00000 0.00174 0.00174 3.12187 D37 -3.14125 0.00000 0.00000 0.00391 0.00391 -3.13734 D38 -0.01399 0.00002 0.00000 0.00174 0.00174 -0.01224 D39 0.03438 -0.00029 0.00001 -0.02403 -0.02405 0.01033 D40 -3.11872 0.00025 -0.00001 0.02189 0.02190 -3.09682 D41 3.10543 -0.00023 0.00002 -0.01730 -0.01730 3.08813 D42 -0.04767 0.00031 0.00000 0.02862 0.02865 -0.01902 D43 -1.01325 -0.00036 0.00001 -0.02394 -0.02392 -1.03717 D44 1.06875 -0.00022 0.00001 -0.02397 -0.02395 1.04479 D45 -3.11466 -0.00025 0.00001 -0.02328 -0.02325 -3.13792 D46 2.11669 0.00018 -0.00000 0.02257 0.02255 2.13924 D47 -2.08450 0.00033 -0.00001 0.02254 0.02252 -2.06198 D48 0.01528 0.00030 -0.00001 0.02324 0.02322 0.03849 Item Value Threshold Converged? Maximum Force 0.001489 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.051149 0.001800 NO RMS Displacement 0.011050 0.001200 NO Predicted change in Energy=-6.257054D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005878 -0.006187 -0.009952 2 6 0 -0.007748 -0.007140 1.453322 3 6 0 1.152233 -0.004345 2.178690 4 6 0 2.407865 -0.031886 1.476658 5 6 0 2.445764 -0.046887 0.060844 6 6 0 1.308914 -0.033128 -0.676794 7 1 0 1.333981 -0.026356 -1.757880 8 1 0 3.411743 -0.062828 -0.424348 9 6 0 3.687952 -0.046744 2.222353 10 1 0 4.542966 -0.020665 1.553316 11 1 0 3.742175 0.807519 2.905965 12 1 0 3.758552 -0.949855 2.840731 13 7 0 1.181050 0.010447 3.571233 14 6 0 0.133049 0.274288 4.434581 15 8 0 -0.993679 0.526446 4.041021 16 6 0 0.524048 0.267011 5.891657 17 1 0 0.933573 -0.705794 6.171193 18 1 0 1.289121 1.021282 6.087336 19 1 0 -0.354010 0.478102 6.495913 20 1 0 2.076955 -0.137050 4.010515 21 1 0 -0.963736 0.006161 1.950615 22 1 0 -0.643403 0.771218 -0.419908 23 35 0 -0.949184 -1.689290 -0.609522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463338 0.000000 3 C 2.470685 1.368109 0.000000 4 C 2.824926 2.415852 1.438826 0.000000 5 C 2.441252 2.821400 2.481997 1.416401 0.000000 6 C 1.464003 2.504330 2.859924 2.417653 1.355259 7 H 2.195339 3.480291 3.940825 3.408150 2.131722 8 H 3.431450 3.901495 3.447407 2.150012 1.081102 9 C 4.306099 3.775072 2.536449 1.481521 2.493020 10 H 4.798872 4.551832 3.447960 2.136506 2.574183 11 H 4.808804 4.103140 2.809956 2.127887 3.241204 12 H 4.806189 4.122939 2.850471 2.127843 3.204143 13 N 3.769110 2.428805 1.392920 2.427780 3.731705 14 C 4.455189 2.997820 2.491067 3.744040 4.957961 15 O 4.206328 2.820099 2.890494 4.296301 5.291530 16 C 5.930609 4.478479 3.775496 4.809399 6.147349 17 H 6.289405 4.861328 4.059547 4.966523 6.329080 18 H 6.315007 4.920732 4.043286 4.859949 6.228757 19 H 6.533784 5.077704 4.597819 5.751606 7.037362 20 H 4.524449 3.301832 2.056284 2.557537 3.967878 21 H 2.187264 1.077678 2.128251 3.404964 3.898556 22 H 1.092698 2.125768 3.252463 3.681327 3.231620 23 Br 2.025948 2.823342 3.876741 4.285897 3.830477 6 7 8 9 10 6 C 0.000000 7 H 1.081398 0.000000 8 H 2.118136 2.469156 0.000000 9 C 3.750340 4.624267 2.661123 0.000000 10 H 3.928439 4.611034 2.278727 1.085974 0.000000 11 H 4.411758 5.314715 3.457987 1.095459 1.776742 12 H 4.383388 5.280020 3.401152 1.096807 1.770914 13 N 4.250174 5.331434 4.576684 2.847333 3.921153 14 C 5.253885 6.314997 5.871343 4.199327 5.275988 15 O 5.279473 6.273025 6.300358 5.055074 6.094460 16 C 6.621982 7.697887 6.952661 4.855154 5.920782 17 H 6.891174 7.968197 7.075019 4.859454 5.901009 18 H 6.845847 7.914983 6.934179 4.672597 5.677190 19 H 7.380677 8.439721 7.897057 5.905611 6.975558 20 H 4.750952 5.817099 4.631973 2.408524 3.483185 21 H 3.474155 4.362739 4.978958 4.659918 5.521081 22 H 2.127088 2.517208 4.140032 5.139186 5.605275 23 Br 2.801144 3.049085 4.658042 5.676310 6.133995 11 12 13 14 15 11 H 0.000000 12 H 1.758660 0.000000 13 N 2.763561 2.845932 0.000000 14 C 3.955602 4.145256 1.383216 0.000000 15 O 4.878081 5.118971 2.283944 1.219832 0.000000 16 C 4.422991 4.609872 2.425251 1.508643 2.407417 17 H 4.565094 4.374020 2.708143 2.148772 3.125756 18 H 4.022970 4.530332 2.713713 2.150838 3.105390 19 H 5.456645 5.684415 3.335995 2.127876 2.537324 20 H 2.210248 2.203818 1.008648 2.031699 3.141648 21 H 4.868312 4.899620 2.688221 2.728538 2.154389 22 H 5.504184 5.742043 4.453831 4.941242 4.481349 23 Br 6.371935 5.883348 4.990563 5.519949 5.151603 16 17 18 19 20 16 C 0.000000 17 H 1.091880 0.000000 18 H 1.092040 1.765287 0.000000 19 H 1.086587 1.779023 1.778162 0.000000 20 H 2.472545 2.509846 2.505114 3.530610 0.000000 21 H 4.220587 4.681874 4.818537 4.610231 3.675527 22 H 6.438401 6.936212 6.792746 6.928077 5.277683 23 Br 6.947147 7.105641 7.563406 7.452451 5.736873 21 22 23 21 H 0.000000 22 H 2.511434 0.000000 23 Br 3.070678 2.486675 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 -1.353280 0.070226 0.862762 2 6 0 -0.009032 -0.401394 0.528203 3 6 0 0.966361 0.460517 0.106968 4 6 0 0.643287 1.855316 -0.035784 5 6 0 -0.655380 2.332558 0.267360 6 6 0 -1.631244 1.498579 0.701979 7 1 0 -2.618699 1.861968 0.951584 8 1 0 -0.851855 3.389145 0.149880 9 6 0 1.664085 2.821070 -0.505032 10 1 0 1.280925 3.837146 -0.515809 11 1 0 2.552050 2.780139 0.135182 12 1 0 1.994666 2.564036 -1.518755 13 7 0 2.261146 0.053167 -0.205800 14 6 0 2.855116 -1.163419 0.077758 15 8 0 2.266970 -2.061579 0.656880 16 6 0 4.298697 -1.254175 -0.351010 17 1 0 4.386708 -1.096829 -1.427903 18 1 0 4.896299 -0.489202 0.149229 19 1 0 4.683785 -2.237578 -0.095476 20 1 0 2.860336 0.735321 -0.645125 21 1 0 0.200476 -1.452775 0.638183 22 1 0 -1.680532 -0.299312 1.837613 23 35 0 -2.638274 -0.879636 -0.382636 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0077826 0.3967710 0.3024292 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 951.8917130920 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= 1.32D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.61D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385007/Gau-130898.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.000367 0.000113 0.001870 Ang= 0.22 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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 2.55D-15 for 1562. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1591 1112. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1574 1298. Error on total polarization charges = 0.01439 SCF Done: E(RB3LYP) = -3053.64953336 A.U. after 11 cycles NFock= 11 Conv=0.23D-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 0.000139493 -0.001496941 -0.000234274 2 6 -0.001047237 0.000328743 -0.001133315 3 6 0.001140602 -0.000188480 -0.000071604 4 6 -0.000768315 -0.000080980 0.000089126 5 6 0.000064129 0.000100885 0.000238231 6 6 -0.000323354 0.000402116 -0.000038044 7 1 0.000040986 -0.000161301 -0.000129504 8 1 0.000118030 -0.000012978 -0.000103483 9 6 -0.000174076 0.000024744 0.000100428 10 1 0.000172723 0.000018972 0.000038319 11 1 0.000108905 0.000087460 0.000047721 12 1 0.000107034 -0.000089511 0.000040194 13 7 0.001182679 -0.001067426 -0.000187493 14 6 -0.000843211 0.004901380 0.000675564 15 8 0.000304011 -0.001799201 0.000665765 16 6 -0.000460657 -0.001470488 -0.000191920 17 1 0.000073033 -0.000128269 0.000434778 18 1 -0.000057178 0.000115897 -0.000212138 19 1 -0.000048302 -0.000096828 -0.000145336 20 1 0.000030472 -0.000204634 -0.000200443 21 1 0.000096359 -0.000169166 0.000160166 22 1 0.000036255 0.000527878 0.000038316 23 35 0.000107619 0.000458128 0.000118945 ------------------------------------------------------------------- Cartesian Forces: Max 0.004901380 RMS 0.000781968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001831184 RMS 0.000368970 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= 1.15D-05 DEPred=-6.26D-05 R=-1.83D-01 Trust test=-1.83D-01 RLast= 8.74D-02 DXMaxT set to 1.50D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00675 0.00840 0.00938 0.01444 0.01591 Eigenvalues --- 0.01661 0.01681 0.01786 0.01788 0.01901 Eigenvalues --- 0.01975 0.02101 0.02286 0.03376 0.04304 Eigenvalues --- 0.07079 0.07229 0.07379 0.07446 0.07527 Eigenvalues --- 0.12006 0.13155 0.15920 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16213 0.16398 0.17385 0.20730 0.22404 Eigenvalues --- 0.22708 0.22978 0.24718 0.25016 0.25699 Eigenvalues --- 0.31170 0.33731 0.33945 0.34056 0.34138 Eigenvalues --- 0.34459 0.34480 0.34955 0.35130 0.35168 Eigenvalues --- 0.35539 0.35695 0.35761 0.35976 0.37213 Eigenvalues --- 0.39363 0.41903 0.42804 0.46432 0.47373 Eigenvalues --- 0.52807 0.60850 0.91197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.38150684D-04. DidBck=T Rises=T En-DIIS coefs: 0.47907 0.52093 Iteration 1 RMS(Cart)= 0.01062971 RMS(Int)= 0.00008578 Iteration 2 RMS(Cart)= 0.00013340 RMS(Int)= 0.00000875 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76531 0.00004 -0.00024 0.00053 0.00029 2.76560 R2 2.76657 -0.00014 0.00017 -0.00044 -0.00027 2.76630 R3 2.06490 0.00034 -0.00050 0.00129 0.00079 2.06569 R4 3.82849 -0.00047 0.00254 -0.00596 -0.00342 3.82507 R5 2.58535 0.00123 0.00062 -0.00042 0.00020 2.58555 R6 2.03652 -0.00001 -0.00042 0.00064 0.00022 2.03674 R7 2.71899 -0.00057 -0.00030 0.00014 -0.00017 2.71882 R8 2.63224 0.00085 -0.00132 0.00327 0.00195 2.63418 R9 2.67661 0.00007 -0.00035 0.00063 0.00028 2.67689 R10 2.79967 0.00030 -0.00008 0.00025 0.00017 2.79983 R11 2.56107 0.00023 -0.00048 0.00091 0.00044 2.56151 R12 2.04299 0.00015 -0.00015 0.00039 0.00024 2.04323 R13 2.04355 0.00013 -0.00021 0.00048 0.00027 2.04381 R14 2.05219 0.00011 0.00010 -0.00008 0.00001 2.05221 R15 2.07012 0.00010 -0.00019 0.00042 0.00023 2.07035 R16 2.07266 0.00011 -0.00021 0.00048 0.00027 2.07293 R17 2.61390 0.00183 0.00371 -0.00595 -0.00224 2.61166 R18 1.90607 -0.00003 -0.00014 0.00027 0.00013 1.90620 R19 2.30515 -0.00087 -0.00195 0.00364 0.00169 2.30684 R20 2.85092 -0.00023 -0.00123 0.00195 0.00072 2.85165 R21 2.06335 0.00025 -0.00021 0.00064 0.00043 2.06378 R22 2.06366 0.00001 -0.00029 0.00048 0.00018 2.06384 R23 2.05335 -0.00006 0.00031 -0.00063 -0.00032 2.05303 A1 2.05302 0.00005 0.00031 -0.00045 -0.00014 2.05288 A2 1.94990 -0.00013 0.00074 -0.00247 -0.00173 1.94817 A3 1.86607 0.00002 -0.00215 0.00483 0.00268 1.86875 A4 1.95096 -0.00011 0.00189 -0.00462 -0.00273 1.94822 A5 1.84366 0.00015 -0.00197 0.00482 0.00285 1.84652 A6 1.77206 0.00005 0.00072 -0.00092 -0.00020 1.77187 A7 2.12032 -0.00006 0.00028 -0.00060 -0.00031 2.12001 A8 2.05972 0.00022 -0.00041 0.00113 0.00072 2.06045 A9 2.10302 -0.00016 0.00014 -0.00057 -0.00043 2.10259 A10 2.07280 -0.00023 -0.00120 0.00193 0.00073 2.07354 A11 2.15031 0.00075 0.00048 0.00060 0.00108 2.15139 A12 2.06002 -0.00052 0.00071 -0.00252 -0.00181 2.05821 A13 2.10746 0.00020 0.00117 -0.00187 -0.00070 2.10676 A14 2.10439 -0.00022 0.00013 -0.00051 -0.00039 2.10401 A15 2.07133 0.00002 -0.00130 0.00238 0.00108 2.07242 A16 2.11940 0.00010 -0.00021 0.00043 0.00022 2.11963 A17 2.06312 -0.00001 0.00009 -0.00011 -0.00002 2.06310 A18 2.10064 -0.00009 0.00012 -0.00032 -0.00020 2.10044 A19 2.09311 -0.00005 -0.00033 0.00048 0.00015 2.09325 A20 2.06676 0.00007 0.00036 -0.00048 -0.00012 2.06663 A21 2.12321 -0.00001 -0.00001 -0.00002 -0.00003 2.12317 A22 1.94975 0.00013 -0.00056 0.00117 0.00062 1.95037 A23 1.92735 0.00009 -0.00023 0.00057 0.00034 1.92769 A24 1.92586 0.00008 0.00005 0.00003 0.00009 1.92595 A25 1.90366 -0.00014 -0.00016 0.00007 -0.00009 1.90358 A26 1.89276 -0.00013 -0.00004 -0.00013 -0.00016 1.89260 A27 1.86198 -0.00004 0.00100 -0.00188 -0.00087 1.86110 A28 2.22729 0.00047 0.00074 0.00015 0.00089 2.22817 A29 2.04005 -0.00044 0.00005 -0.00125 -0.00121 2.03884 A30 2.01421 -0.00002 -0.00097 0.00166 0.00068 2.01490 A31 2.13872 0.00027 0.00109 -0.00073 0.00033 2.13905 A32 1.98837 0.00026 -0.00299 0.00595 0.00294 1.99131 A33 2.15555 -0.00049 0.00215 -0.00486 -0.00272 2.15283 A34 1.92705 0.00068 0.00052 0.00094 0.00146 1.92851 A35 1.92976 -0.00040 -0.00090 0.00035 -0.00056 1.92920 A36 1.90363 -0.00028 -0.00015 -0.00044 -0.00059 1.90304 A37 1.88256 -0.00001 0.00021 -0.00020 0.00001 1.88256 A38 1.91113 -0.00017 0.00010 -0.00045 -0.00035 1.91078 A39 1.90955 0.00018 0.00023 -0.00021 0.00003 1.90958 D1 0.02391 -0.00010 -0.00326 0.00672 0.00345 0.02736 D2 -3.13481 -0.00007 -0.00178 0.00420 0.00242 -3.13239 D3 -2.26687 0.00015 -0.00720 0.01668 0.00949 -2.25738 D4 0.85760 0.00018 -0.00571 0.01416 0.00845 0.86606 D5 2.09211 0.00015 -0.00724 0.01634 0.00910 2.10122 D6 -1.06660 0.00018 -0.00575 0.01382 0.00806 -1.05853 D7 -0.00925 0.00010 0.00415 -0.00832 -0.00418 -0.01342 D8 -3.13488 0.00005 0.00306 -0.00659 -0.00353 -3.13841 D9 2.28105 -0.00016 0.00756 -0.01731 -0.00975 2.27129 D10 -0.84458 -0.00021 0.00647 -0.01558 -0.00911 -0.85370 D11 -2.08934 -0.00007 0.00820 -0.01789 -0.00969 -2.09903 D12 1.06822 -0.00012 0.00711 -0.01616 -0.00905 1.05917 D13 -0.02497 0.00004 0.00028 -0.00087 -0.00060 -0.02557 D14 3.12822 0.00002 0.00088 -0.00202 -0.00114 3.12708 D15 3.13416 0.00001 -0.00124 0.00169 0.00045 3.13461 D16 0.00417 -0.00001 -0.00064 0.00054 -0.00009 0.00408 D17 0.01190 0.00002 0.00201 -0.00371 -0.00169 0.01021 D18 -3.12841 -0.00001 0.00204 -0.00400 -0.00196 -3.13037 D19 -3.14069 0.00005 0.00144 -0.00260 -0.00116 3.14134 D20 0.00218 0.00002 0.00147 -0.00289 -0.00142 0.00076 D21 -0.23027 0.00013 -0.00608 0.01394 0.00786 -0.22241 D22 2.97593 -0.00006 -0.00249 0.00287 0.00038 2.97631 D23 2.92285 0.00011 -0.00547 0.01277 0.00730 2.93015 D24 -0.15414 -0.00008 -0.00188 0.00170 -0.00018 -0.15431 D25 0.00240 -0.00002 -0.00112 0.00208 0.00095 0.00335 D26 3.13667 -0.00002 -0.00112 0.00233 0.00121 3.13789 D27 -3.14045 0.00001 -0.00115 0.00236 0.00121 -3.13923 D28 -0.00617 0.00001 -0.00115 0.00262 0.00147 -0.00470 D29 -3.09544 0.00002 -0.00046 0.00127 0.00082 -3.09462 D30 -0.97353 -0.00001 -0.00120 0.00256 0.00136 -0.97217 D31 1.08072 0.00004 -0.00008 0.00063 0.00055 1.08127 D32 0.04741 -0.00001 -0.00043 0.00099 0.00056 0.04797 D33 2.16931 -0.00003 -0.00117 0.00228 0.00111 2.17042 D34 -2.05962 0.00001 -0.00005 0.00034 0.00029 -2.05933 D35 -0.00323 -0.00004 -0.00203 0.00409 0.00205 -0.00117 D36 3.12187 0.00001 -0.00091 0.00229 0.00139 3.12326 D37 -3.13734 -0.00004 -0.00204 0.00382 0.00179 -3.13556 D38 -0.01224 0.00000 -0.00091 0.00203 0.00112 -0.01112 D39 0.01033 0.00059 0.01253 0.00294 0.01550 0.02583 D40 -3.09682 -0.00073 -0.01141 -0.00842 -0.01986 -3.11669 D41 3.08813 0.00076 0.00901 0.01378 0.02283 3.11096 D42 -0.01902 -0.00056 -0.01492 0.00242 -0.01254 -0.03156 D43 -1.03717 0.00066 0.01246 0.00686 0.01930 -1.01787 D44 1.04479 0.00083 0.01248 0.00743 0.01989 1.06468 D45 -3.13792 0.00062 0.01211 0.00711 0.01920 -3.11872 D46 2.13924 -0.00069 -0.01175 -0.00473 -0.01645 2.12278 D47 -2.06198 -0.00052 -0.01173 -0.00415 -0.01586 -2.07785 D48 0.03849 -0.00073 -0.01209 -0.00448 -0.01655 0.02194 Item Value Threshold Converged? Maximum Force 0.001831 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.047062 0.001800 NO RMS Displacement 0.010613 0.001200 NO Predicted change in Energy=-6.938811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006225 -0.006670 -0.011087 2 6 0 -0.007173 -0.001701 1.452336 3 6 0 1.153239 0.002013 2.177208 4 6 0 2.408923 -0.031262 1.475695 5 6 0 2.446148 -0.054823 0.059833 6 6 0 1.308964 -0.043025 -0.677750 7 1 0 1.333819 -0.044063 -1.759004 8 1 0 3.411988 -0.076010 -0.425717 9 6 0 3.688612 -0.042817 2.222304 10 1 0 4.544476 -0.021025 1.554192 11 1 0 3.743077 0.814874 2.901791 12 1 0 3.758209 -0.942479 2.846053 13 7 0 1.184269 0.023708 3.570644 14 6 0 0.137886 0.285567 4.434661 15 8 0 -0.995586 0.514372 4.043425 16 6 0 0.522838 0.261352 5.893560 17 1 0 0.943004 -0.710269 6.162093 18 1 0 1.277669 1.022279 6.103284 19 1 0 -0.360430 0.453198 6.496334 20 1 0 2.081146 -0.123484 4.008201 21 1 0 -0.962787 0.016239 1.950455 22 1 0 -0.635070 0.777190 -0.422432 23 35 0 -0.965387 -1.678843 -0.608540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463493 0.000000 3 C 2.470698 1.368214 0.000000 4 C 2.825612 2.416390 1.438739 0.000000 5 C 2.441428 2.821466 2.481556 1.416548 0.000000 6 C 1.463862 2.504235 2.859556 2.418134 1.355490 7 H 2.195249 3.480339 3.940621 3.408708 2.132031 8 H 3.431610 3.901701 3.447209 2.150235 1.081228 9 C 4.306892 3.775364 2.536171 1.481608 2.494022 10 H 4.800628 4.552830 3.448068 2.137020 2.576283 11 H 4.808728 4.102694 2.809453 2.128301 3.242704 12 H 4.807949 4.123786 2.850489 2.128090 3.205068 13 N 3.770611 2.430516 1.393950 2.427263 3.731527 14 C 4.457288 2.999638 2.491474 3.743457 4.958131 15 O 4.208821 2.820821 2.891838 4.299026 5.295141 16 C 5.933261 4.480466 3.778351 4.812533 6.150729 17 H 6.283371 4.856615 4.053499 4.957044 6.318752 18 H 6.329363 4.932613 4.058386 4.878961 6.248903 19 H 6.533946 5.076775 4.598871 5.754201 7.040136 20 H 4.524778 3.302779 2.056525 2.555294 3.965797 21 H 2.187957 1.077795 2.128188 3.405301 3.898761 22 H 1.093115 2.125013 3.249165 3.677278 3.227805 23 Br 2.024140 2.824569 3.882556 4.294710 3.837021 6 7 8 9 10 6 C 0.000000 7 H 1.081540 0.000000 8 H 2.118329 2.469304 0.000000 9 C 3.751405 4.625566 2.662638 0.000000 10 H 3.930723 4.613688 2.281577 1.085980 0.000000 11 H 4.412937 5.316513 3.460579 1.095583 1.776793 12 H 4.384633 5.281227 3.402222 1.096950 1.770932 13 N 4.250747 5.332176 4.576415 2.845027 3.919065 14 C 5.255107 6.316676 5.871436 4.196429 5.273438 15 O 5.283099 6.277432 6.304640 5.056545 6.097148 16 C 6.625161 7.701474 6.956599 4.857239 5.923127 17 H 6.882048 7.958664 7.063809 4.848277 5.888838 18 H 6.864275 7.934469 6.956249 4.691383 5.696907 19 H 7.382452 8.442059 7.901012 5.908309 6.979095 20 H 4.749828 5.815965 4.629581 2.404138 3.478599 21 H 3.474453 4.363269 4.979293 4.659710 5.521626 22 H 2.125372 2.517420 4.136017 5.134322 5.601061 23 Br 2.802385 3.046706 4.665181 5.687704 6.146899 11 12 13 14 15 11 H 0.000000 12 H 1.758302 0.000000 13 N 2.760581 2.843187 0.000000 14 C 3.953133 4.139868 1.382033 0.000000 15 O 4.883498 5.114164 2.283865 1.220727 0.000000 16 C 4.430238 4.604795 2.426913 1.509026 2.406788 17 H 4.560267 4.356078 2.704170 2.150331 3.121959 18 H 4.046085 4.541245 2.723992 2.150849 3.109449 19 H 5.467204 5.677645 3.336199 2.127655 2.534547 20 H 2.206054 2.198608 1.008717 2.031121 3.142353 21 H 4.867033 4.899901 2.689779 2.730439 2.151681 22 H 5.497277 5.739438 4.452233 4.942723 4.488086 23 Br 6.380493 5.898204 4.998528 5.523586 5.143139 16 17 18 19 20 16 C 0.000000 17 H 1.092106 0.000000 18 H 1.092137 1.765554 0.000000 19 H 1.086418 1.778851 1.778121 0.000000 20 H 2.476087 2.505780 2.519468 3.533365 0.000000 21 H 4.220810 4.679502 4.824701 4.606385 3.676869 22 H 6.441940 6.932446 6.804675 6.931791 5.274424 23 Br 6.946688 7.100814 7.574691 7.442501 5.745851 21 22 23 21 H 0.000000 22 H 2.513372 0.000000 23 Br 3.069490 2.485124 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 -1.355588 0.078425 0.856166 2 6 0 -0.010454 -0.396430 0.529150 3 6 0 0.968499 0.463236 0.111255 4 6 0 0.649227 1.858300 -0.036495 5 6 0 -0.651028 2.337824 0.256765 6 6 0 -1.631058 1.506166 0.687160 7 1 0 -2.620163 1.871414 0.927978 8 1 0 -0.845603 3.394401 0.134941 9 6 0 1.675772 2.820809 -0.500117 10 1 0 1.295905 3.838073 -0.515207 11 1 0 2.559691 2.778391 0.145787 12 1 0 2.012956 2.561341 -1.511197 13 7 0 2.265842 0.054567 -0.193683 14 6 0 2.855703 -1.163213 0.087547 15 8 0 2.257209 -2.070232 0.643691 16 6 0 4.294981 -1.267116 -0.353865 17 1 0 4.378498 -1.095557 -1.429174 18 1 0 4.906334 -0.517669 0.153424 19 1 0 4.668080 -2.259157 -0.115215 20 1 0 2.866862 0.736563 -0.630908 21 1 0 0.197507 -1.447850 0.642768 22 1 0 -1.683127 -0.281962 1.834808 23 35 0 -2.640910 -0.880746 -0.378776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0060752 0.3967947 0.3018959 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 951.6124130651 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= 1.32D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.66D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385007/Gau-130898.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000496 0.000134 0.000905 Ang= 0.12 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 3.33D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1556 1164. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1154 913. Error on total polarization charges = 0.01441 SCF Done: E(RB3LYP) = -3053.64959835 A.U. after 10 cycles NFock= 10 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 0.000115999 -0.001288018 -0.000194579 2 6 -0.000966099 0.000312219 -0.000965502 3 6 0.001149797 -0.000073453 0.000538805 4 6 -0.000861581 -0.000035777 -0.000112507 5 6 0.000149668 0.000074537 0.000201025 6 6 -0.000064433 0.000381097 -0.000011629 7 1 0.000054830 -0.000103019 -0.000027997 8 1 0.000051574 -0.000010853 -0.000060501 9 6 -0.000131595 -0.000023478 0.000119879 10 1 0.000132561 0.000008786 -0.000010861 11 1 0.000081304 0.000078523 -0.000070509 12 1 0.000103168 -0.000069803 -0.000065685 13 7 0.001681495 -0.000094206 -0.000888456 14 6 -0.003525794 0.000218867 0.001159702 15 8 0.001628924 -0.000122179 0.000667172 16 6 0.000296207 -0.000001308 -0.000540602 17 1 -0.000012419 -0.000019862 0.000055249 18 1 0.000016183 0.000056456 0.000047271 19 1 -0.000119954 0.000014914 -0.000129187 20 1 -0.000053608 0.000046388 -0.000107677 21 1 0.000153754 -0.000100413 0.000142375 22 1 0.000062597 0.000479077 0.000127321 23 35 0.000057421 0.000271503 0.000126894 ------------------------------------------------------------------- Cartesian Forces: Max 0.003525794 RMS 0.000634409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002114744 RMS 0.000310931 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= -6.50D-05 DEPred=-6.94D-05 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 6.47D-02 DXNew= 2.5227D-01 1.9414D-01 Trust test= 9.37D-01 RLast= 6.47D-02 DXMaxT set to 1.94D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00674 0.00774 0.00936 0.01447 0.01593 Eigenvalues --- 0.01657 0.01675 0.01781 0.01787 0.01904 Eigenvalues --- 0.01974 0.02103 0.02289 0.03964 0.04177 Eigenvalues --- 0.07188 0.07222 0.07336 0.07457 0.07561 Eigenvalues --- 0.12068 0.13009 0.15913 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.16078 0.16436 0.17408 0.22183 0.22667 Eigenvalues --- 0.22876 0.23835 0.24650 0.24999 0.27094 Eigenvalues --- 0.32210 0.33619 0.33974 0.34108 0.34246 Eigenvalues --- 0.34470 0.34498 0.34934 0.35151 0.35227 Eigenvalues --- 0.35639 0.35699 0.35763 0.36037 0.37280 Eigenvalues --- 0.40553 0.42001 0.44576 0.46418 0.47370 Eigenvalues --- 0.52551 0.61702 0.96095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.44016888D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15328 0.01971 -0.17299 Iteration 1 RMS(Cart)= 0.00245207 RMS(Int)= 0.00000457 Iteration 2 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76560 -0.00005 0.00012 -0.00019 -0.00007 2.76553 R2 2.76630 -0.00005 -0.00010 -0.00009 -0.00019 2.76611 R3 2.06569 0.00026 0.00029 0.00042 0.00071 2.06640 R4 3.82507 -0.00029 -0.00137 -0.00085 -0.00221 3.82286 R5 2.58555 0.00095 -0.00018 0.00183 0.00165 2.58720 R6 2.03674 -0.00007 0.00017 -0.00012 0.00006 2.03679 R7 2.71882 -0.00036 0.00007 -0.00078 -0.00071 2.71811 R8 2.63418 0.00026 0.00074 -0.00025 0.00048 2.63467 R9 2.67689 -0.00010 0.00016 -0.00028 -0.00012 2.67676 R10 2.79983 0.00015 0.00005 0.00054 0.00059 2.80043 R11 2.56151 -0.00002 0.00023 -0.00010 0.00013 2.56163 R12 2.04323 0.00007 0.00009 0.00015 0.00024 2.04347 R13 2.04381 0.00003 0.00011 0.00004 0.00015 2.04396 R14 2.05221 0.00011 -0.00003 0.00030 0.00027 2.05247 R15 2.07035 0.00002 0.00010 0.00001 0.00011 2.07046 R16 2.07293 0.00003 0.00011 0.00003 0.00014 2.07307 R17 2.61166 0.00211 -0.00158 0.00535 0.00377 2.61544 R18 1.90620 -0.00010 0.00007 -0.00027 -0.00021 1.90599 R19 2.30684 -0.00175 0.00091 -0.00232 -0.00141 2.30543 R20 2.85165 -0.00050 0.00052 -0.00152 -0.00101 2.85064 R21 2.06378 0.00002 0.00014 0.00004 0.00017 2.06395 R22 2.06384 0.00006 0.00013 0.00009 0.00021 2.06405 R23 2.05303 0.00003 -0.00015 0.00015 -0.00001 2.05302 A1 2.05288 0.00009 -0.00012 0.00038 0.00025 2.05313 A2 1.94817 -0.00020 -0.00051 -0.00181 -0.00233 1.94584 A3 1.86875 -0.00006 0.00113 -0.00019 0.00093 1.86967 A4 1.94822 -0.00008 -0.00105 -0.00052 -0.00157 1.94665 A5 1.84652 0.00017 0.00109 0.00088 0.00196 1.84848 A6 1.77187 0.00011 -0.00027 0.00170 0.00143 1.77330 A7 2.12001 -0.00004 -0.00014 0.00018 0.00004 2.12004 A8 2.06045 0.00022 0.00025 0.00089 0.00113 2.06158 A9 2.10259 -0.00018 -0.00011 -0.00105 -0.00116 2.10143 A10 2.07354 -0.00035 0.00051 -0.00131 -0.00080 2.07274 A11 2.15139 0.00032 0.00001 0.00027 0.00027 2.15166 A12 2.05821 0.00003 -0.00051 0.00104 0.00053 2.05873 A13 2.10676 0.00032 -0.00049 0.00121 0.00071 2.10747 A14 2.10401 0.00005 -0.00010 0.00037 0.00027 2.10427 A15 2.07242 -0.00037 0.00060 -0.00157 -0.00098 2.07144 A16 2.11963 0.00004 0.00010 -0.00004 0.00006 2.11969 A17 2.06310 0.00001 -0.00003 0.00018 0.00015 2.06325 A18 2.10044 -0.00005 -0.00007 -0.00014 -0.00021 2.10023 A19 2.09325 -0.00006 0.00013 -0.00040 -0.00027 2.09298 A20 2.06663 0.00009 -0.00014 0.00052 0.00038 2.06701 A21 2.12317 -0.00002 -0.00000 -0.00009 -0.00009 2.12308 A22 1.95037 0.00004 0.00028 -0.00012 0.00016 1.95052 A23 1.92769 0.00004 0.00013 0.00030 0.00043 1.92812 A24 1.92595 0.00007 -0.00000 0.00055 0.00054 1.92649 A25 1.90358 -0.00010 0.00004 -0.00090 -0.00086 1.90272 A26 1.89260 -0.00011 -0.00001 -0.00087 -0.00088 1.89172 A27 1.86110 0.00005 -0.00047 0.00107 0.00060 1.86171 A28 2.22817 0.00033 -0.00011 0.00029 0.00018 2.22835 A29 2.03884 -0.00023 -0.00020 -0.00023 -0.00044 2.03840 A30 2.01490 -0.00010 0.00043 -0.00005 0.00037 2.01527 A31 2.13905 0.00032 -0.00031 0.00042 0.00011 2.13916 A32 1.99131 -0.00035 0.00144 -0.00173 -0.00029 1.99102 A33 2.15283 0.00004 -0.00113 0.00131 0.00018 2.15301 A34 1.92851 0.00012 0.00005 0.00100 0.00105 1.92956 A35 1.92920 0.00008 0.00021 0.00027 0.00048 1.92969 A36 1.90304 -0.00030 -0.00004 -0.00175 -0.00179 1.90125 A37 1.88256 -0.00001 -0.00007 0.00047 0.00040 1.88297 A38 1.91078 0.00005 -0.00009 0.00002 -0.00007 1.91071 A39 1.90958 0.00006 -0.00007 0.00002 -0.00006 1.90952 D1 0.02736 -0.00011 0.00161 -0.00124 0.00037 0.02773 D2 -3.13239 -0.00009 0.00096 -0.00027 0.00069 -3.13170 D3 -2.25738 0.00012 0.00384 0.00103 0.00487 -2.25251 D4 0.86606 0.00014 0.00319 0.00200 0.00519 0.87124 D5 2.10122 0.00012 0.00380 -0.00001 0.00379 2.10501 D6 -1.05853 0.00014 0.00315 0.00096 0.00411 -1.05442 D7 -0.01342 0.00011 -0.00202 0.00173 -0.00029 -0.01371 D8 -3.13841 0.00007 -0.00156 0.00034 -0.00122 -3.13963 D9 2.27129 -0.00018 -0.00401 -0.00113 -0.00513 2.26616 D10 -0.85370 -0.00022 -0.00355 -0.00253 -0.00607 -0.85976 D11 -2.09903 0.00000 -0.00421 0.00107 -0.00314 -2.10217 D12 1.05917 -0.00004 -0.00375 -0.00032 -0.00407 1.05509 D13 -0.02557 0.00005 -0.00018 -0.00008 -0.00027 -0.02584 D14 3.12708 0.00003 -0.00047 0.00004 -0.00043 3.12665 D15 3.13461 0.00002 0.00048 -0.00110 -0.00061 3.13400 D16 0.00408 0.00000 0.00020 -0.00098 -0.00078 0.00330 D17 0.01021 0.00003 -0.00093 0.00102 0.00009 0.01030 D18 -3.13037 0.00001 -0.00098 0.00116 0.00019 -3.13018 D19 3.14134 0.00004 -0.00066 0.00090 0.00025 3.14159 D20 0.00076 0.00003 -0.00071 0.00105 0.00034 0.00110 D21 -0.22241 0.00008 0.00322 0.00079 0.00402 -0.21840 D22 2.97631 0.00004 0.00089 0.00058 0.00147 2.97778 D23 2.93015 0.00006 0.00294 0.00092 0.00386 2.93400 D24 -0.15431 0.00003 0.00060 0.00071 0.00131 -0.15300 D25 0.00335 -0.00003 0.00052 -0.00054 -0.00002 0.00334 D26 3.13789 -0.00002 0.00056 -0.00000 0.00056 3.13844 D27 -3.13923 -0.00001 0.00057 -0.00068 -0.00011 -3.13935 D28 -0.00470 -0.00001 0.00061 -0.00014 0.00046 -0.00424 D29 -3.09462 0.00001 0.00028 0.00000 0.00028 -3.09434 D30 -0.97217 -0.00006 0.00061 -0.00102 -0.00042 -0.97258 D31 1.08127 0.00007 0.00011 0.00081 0.00092 1.08219 D32 0.04797 -0.00000 0.00023 0.00014 0.00037 0.04834 D33 2.17042 -0.00007 0.00056 -0.00088 -0.00032 2.17010 D34 -2.05933 0.00006 0.00006 0.00095 0.00101 -2.05832 D35 -0.00117 -0.00005 0.00099 -0.00087 0.00012 -0.00106 D36 3.12326 -0.00000 0.00051 0.00057 0.00109 3.12435 D37 -3.13556 -0.00005 0.00095 -0.00142 -0.00047 -3.13603 D38 -0.01112 -0.00001 0.00047 0.00002 0.00050 -0.01062 D39 0.02583 -0.00010 -0.00178 -0.00110 -0.00288 0.02295 D40 -3.11669 0.00005 0.00074 -0.00079 -0.00005 -3.11673 D41 3.11096 -0.00007 0.00051 -0.00089 -0.00039 3.11057 D42 -0.03156 0.00008 0.00303 -0.00059 0.00245 -0.02911 D43 -1.01787 -0.00013 -0.00118 -0.00066 -0.00184 -1.01971 D44 1.06468 -0.00001 -0.00109 0.00073 -0.00036 1.06432 D45 -3.11872 -0.00008 -0.00108 -0.00019 -0.00127 -3.11998 D46 2.12278 0.00002 0.00138 -0.00036 0.00102 2.12380 D47 -2.07785 0.00014 0.00146 0.00104 0.00250 -2.07535 D48 0.02194 0.00007 0.00148 0.00011 0.00159 0.02353 Item Value Threshold Converged? Maximum Force 0.002115 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.008641 0.001800 NO RMS Displacement 0.002452 0.001200 NO Predicted change in Energy=-1.220289D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006607 -0.007433 -0.011629 2 6 0 -0.007116 -0.002008 1.451753 3 6 0 1.153850 0.002198 2.177386 4 6 0 2.408830 -0.031357 1.475396 5 6 0 2.446298 -0.055572 0.059617 6 6 0 1.309231 -0.044176 -0.678274 7 1 0 1.334431 -0.046717 -1.759594 8 1 0 3.412257 -0.077485 -0.425947 9 6 0 3.689389 -0.042682 2.221141 10 1 0 4.544931 -0.020876 1.552388 11 1 0 3.745029 0.815389 2.900144 12 1 0 3.760408 -0.942468 2.844680 13 7 0 1.184907 0.024841 3.571061 14 6 0 0.136188 0.283356 4.436447 15 8 0 -0.997016 0.510181 4.045615 16 6 0 0.521855 0.261337 5.894641 17 1 0 0.944470 -0.708834 6.164936 18 1 0 1.274128 1.025032 6.104080 19 1 0 -0.362676 0.451380 6.496124 20 1 0 2.082104 -0.120783 4.008235 21 1 0 -0.962310 0.015565 1.950752 22 1 0 -0.631775 0.780293 -0.421116 23 35 0 -0.969960 -1.674861 -0.610296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463456 0.000000 3 C 2.471446 1.369089 0.000000 4 C 2.825331 2.416240 1.438363 0.000000 5 C 2.441206 2.821374 2.481673 1.416482 0.000000 6 C 1.463760 2.504308 2.860259 2.418177 1.355557 7 H 2.195460 3.480589 3.941423 3.408773 2.132101 8 H 3.431475 3.901739 3.447331 2.150372 1.081356 9 C 4.306900 3.775945 2.536313 1.481922 2.493517 10 H 4.800283 4.553198 3.448272 2.137513 2.575622 11 H 4.809496 4.104213 2.810314 2.128923 3.242510 12 H 4.808723 4.125403 2.851634 2.128808 3.204691 13 N 3.771618 2.431688 1.394205 2.427541 3.731998 14 C 4.459454 3.001728 2.493601 3.745900 4.960657 15 O 4.211461 2.823182 2.893882 4.301055 5.297609 16 C 5.934790 4.482010 3.779491 4.814152 6.152350 17 H 6.286613 4.859960 4.055855 4.959345 6.321167 18 H 6.330441 4.933614 4.059505 4.881415 6.251177 19 H 6.534350 5.077171 4.599252 5.755171 7.041020 20 H 4.525466 3.303717 2.056402 2.555390 3.965914 21 H 2.188668 1.077824 2.128304 3.404813 3.898725 22 H 1.093491 2.123637 3.247476 3.674346 3.225571 23 Br 2.022968 2.824455 3.885134 4.297376 3.839491 6 7 8 9 10 6 C 0.000000 7 H 1.081617 0.000000 8 H 2.118371 2.469194 0.000000 9 C 3.751235 4.625159 2.661784 0.000000 10 H 3.930159 4.612722 2.280344 1.086121 0.000000 11 H 4.413280 5.316706 3.459891 1.095640 1.776409 12 H 4.384792 5.280822 3.400942 1.097023 1.770544 13 N 4.251713 5.333232 4.576859 2.845922 3.920063 14 C 5.257725 6.319467 5.874157 4.199895 5.277061 15 O 5.285944 6.280624 6.307290 5.059323 6.100113 16 C 6.626952 7.703408 6.958380 4.860071 5.926208 17 H 6.885080 7.961699 7.065997 4.850964 5.891706 18 H 6.866204 7.936602 6.959051 4.695818 5.701752 19 H 7.383281 8.443054 7.902208 5.910905 6.981988 20 H 4.750428 5.816559 4.629596 2.404822 3.479466 21 H 3.474945 4.364123 4.979377 4.659915 5.521750 22 H 2.124472 2.518221 4.134005 5.131400 5.597757 23 Br 2.803295 3.046631 4.667913 5.691271 6.150357 11 12 13 14 15 11 H 0.000000 12 H 1.758800 0.000000 13 N 2.762122 2.845439 0.000000 14 C 3.958159 4.143832 1.384029 0.000000 15 O 4.887969 5.117178 2.285070 1.219979 0.000000 16 C 4.434279 4.608647 2.427877 1.508493 2.405782 17 H 4.563469 4.359838 2.706340 2.150682 3.122000 18 H 4.051482 4.547123 2.724798 2.150811 3.108125 19 H 5.471454 5.681169 3.336607 2.125880 2.531964 20 H 2.206718 2.201303 1.008608 2.033048 3.143325 21 H 4.868275 4.901123 2.689987 2.730768 2.152743 22 H 5.494398 5.737997 4.450677 4.942938 4.489771 23 Br 6.384015 5.903358 5.001618 5.525196 5.143213 16 17 18 19 20 16 C 0.000000 17 H 1.092197 0.000000 18 H 1.092250 1.765975 0.000000 19 H 1.086414 1.778880 1.778174 0.000000 20 H 2.477684 2.508261 2.521563 3.534673 0.000000 21 H 4.221067 4.681870 4.823983 4.605422 3.676994 22 H 6.441193 6.933839 6.802246 6.930283 5.272213 23 Br 6.948998 7.106476 7.576819 7.442507 5.749876 21 22 23 21 H 0.000000 22 H 2.513925 0.000000 23 Br 3.068642 2.485545 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 -1.356388 0.080310 0.853216 2 6 0 -0.011180 -0.395272 0.527729 3 6 0 0.969501 0.464430 0.111097 4 6 0 0.650267 1.859130 -0.036522 5 6 0 -0.650070 2.339253 0.255070 6 6 0 -1.631204 1.508054 0.684043 7 1 0 -2.620748 1.873804 0.922633 8 1 0 -0.844260 3.395965 0.132677 9 6 0 1.677139 2.822440 -0.498757 10 1 0 1.297063 3.839779 -0.513645 11 1 0 2.560460 2.780751 0.148107 12 1 0 2.015229 2.564502 -1.510005 13 7 0 2.267421 0.055358 -0.192007 14 6 0 2.856186 -1.165862 0.086402 15 8 0 2.256696 -2.072935 0.639737 16 6 0 4.295961 -1.269069 -0.351719 17 1 0 4.383168 -1.095290 -1.426470 18 1 0 4.907046 -0.521960 0.159567 19 1 0 4.666378 -2.262376 -0.114176 20 1 0 2.869295 0.737858 -0.627013 21 1 0 0.197036 -1.446755 0.640576 22 1 0 -1.681340 -0.277527 1.834073 23 35 0 -2.642175 -0.881522 -0.377244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0052540 0.3966400 0.3015936 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 951.4105904416 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= 1.31D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.67D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385007/Gau-130898.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000077 0.000012 0.000119 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10875648. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1291 1122. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1123 942. Error on total polarization charges = 0.01441 SCF Done: E(RB3LYP) = -3053.64961688 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 -0.000052176 -0.000914439 -0.000139360 2 6 -0.000297499 0.000212210 -0.000341236 3 6 0.000450824 -0.000013114 0.000456466 4 6 -0.000426533 -0.000047843 0.000002663 5 6 0.000044642 0.000080066 -0.000012036 6 6 0.000109583 0.000226310 0.000010184 7 1 0.000018322 -0.000063552 0.000029642 8 1 -0.000020159 0.000017611 -0.000000640 9 6 -0.000043751 -0.000031652 0.000115187 10 1 0.000025137 0.000012165 -0.000019658 11 1 0.000012344 0.000014782 -0.000053120 12 1 0.000009022 0.000005313 -0.000046405 13 7 0.000713267 -0.000029888 -0.000672133 14 6 -0.001854778 0.000215024 0.000462742 15 8 0.000992859 -0.000153688 0.000307146 16 6 0.000254575 -0.000077042 -0.000283945 17 1 -0.000011369 0.000046273 0.000000590 18 1 -0.000018198 -0.000014000 -0.000013798 19 1 -0.000076635 0.000007391 -0.000005783 20 1 -0.000005500 0.000045986 0.000000152 21 1 0.000091644 -0.000063006 0.000033952 22 1 0.000075506 0.000316867 0.000092288 23 35 0.000008871 0.000208224 0.000077101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001854778 RMS 0.000338596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001049254 RMS 0.000157020 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= -1.85D-05 DEPred=-1.22D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 3.2650D-01 5.1845D-02 Trust test= 1.52D+00 RLast= 1.73D-02 DXMaxT set to 1.94D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00503 0.00678 0.00934 0.01446 0.01594 Eigenvalues --- 0.01645 0.01673 0.01761 0.01795 0.01903 Eigenvalues --- 0.01969 0.02104 0.02289 0.03779 0.04014 Eigenvalues --- 0.07172 0.07221 0.07388 0.07465 0.07533 Eigenvalues --- 0.11971 0.12855 0.15892 0.15973 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16112 Eigenvalues --- 0.16293 0.16444 0.17372 0.21129 0.22462 Eigenvalues --- 0.22717 0.23096 0.24897 0.25134 0.28070 Eigenvalues --- 0.31507 0.33820 0.34011 0.34088 0.34231 Eigenvalues --- 0.34291 0.34483 0.34824 0.35151 0.35178 Eigenvalues --- 0.35576 0.35697 0.35830 0.35931 0.37232 Eigenvalues --- 0.40092 0.42380 0.44011 0.46669 0.47481 Eigenvalues --- 0.53511 0.60897 0.91492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.70164318D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.91655 -1.46006 -0.18834 -0.26815 Iteration 1 RMS(Cart)= 0.00984964 RMS(Int)= 0.00006953 Iteration 2 RMS(Cart)= 0.00007359 RMS(Int)= 0.00001405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76553 -0.00002 0.00012 -0.00010 0.00003 2.76556 R2 2.76611 0.00003 -0.00058 0.00051 -0.00006 2.76605 R3 2.06640 0.00015 0.00198 -0.00027 0.00172 2.06811 R4 3.82286 -0.00020 -0.00711 0.00074 -0.00637 3.81649 R5 2.58720 0.00027 0.00294 -0.00142 0.00152 2.58873 R6 2.03679 -0.00007 0.00042 -0.00040 0.00002 2.03681 R7 2.71811 -0.00028 -0.00128 -0.00032 -0.00160 2.71651 R8 2.63467 -0.00020 0.00249 -0.00233 0.00016 2.63483 R9 2.67676 -0.00003 0.00007 -0.00006 0.00000 2.67677 R10 2.80043 -0.00000 0.00126 -0.00085 0.00040 2.80083 R11 2.56163 -0.00011 0.00069 -0.00069 -0.00001 2.56163 R12 2.04347 -0.00002 0.00065 -0.00052 0.00013 2.04360 R13 2.04396 -0.00003 0.00051 -0.00045 0.00006 2.04402 R14 2.05247 0.00003 0.00047 -0.00021 0.00026 2.05273 R15 2.07046 -0.00002 0.00041 -0.00037 0.00004 2.07050 R16 2.07307 -0.00003 0.00050 -0.00043 0.00007 2.07314 R17 2.61544 0.00084 0.00430 -0.00117 0.00312 2.61856 R18 1.90599 -0.00001 -0.00027 0.00019 -0.00008 1.90591 R19 2.30543 -0.00105 -0.00093 -0.00061 -0.00154 2.30388 R20 2.85064 -0.00025 -0.00097 -0.00029 -0.00126 2.84938 R21 2.06395 -0.00005 0.00063 -0.00062 0.00001 2.06397 R22 2.06405 -0.00002 0.00064 -0.00051 0.00013 2.06418 R23 2.05302 0.00006 -0.00032 0.00045 0.00012 2.05315 A1 2.05313 0.00002 0.00026 -0.00015 0.00007 2.05320 A2 1.94584 -0.00012 -0.00564 -0.00059 -0.00629 1.93955 A3 1.86967 -0.00002 0.00411 0.00007 0.00415 1.87382 A4 1.94665 -0.00006 -0.00523 -0.00031 -0.00559 1.94106 A5 1.84848 0.00016 0.00608 0.00088 0.00693 1.85541 A6 1.77330 0.00005 0.00229 0.00030 0.00263 1.77593 A7 2.12004 0.00000 -0.00022 0.00018 -0.00003 2.12001 A8 2.06158 0.00007 0.00271 -0.00090 0.00180 2.06338 A9 2.10143 -0.00007 -0.00250 0.00071 -0.00180 2.09963 A10 2.07274 -0.00015 -0.00058 -0.00004 -0.00062 2.07212 A11 2.15166 0.00020 0.00077 0.00017 0.00094 2.15260 A12 2.05873 -0.00005 -0.00018 -0.00012 -0.00031 2.05842 A13 2.10747 0.00018 0.00044 0.00038 0.00082 2.10829 A14 2.10427 -0.00006 0.00027 -0.00053 -0.00026 2.10401 A15 2.07144 -0.00012 -0.00071 0.00015 -0.00056 2.07088 A16 2.11969 -0.00001 0.00033 -0.00036 -0.00003 2.11966 A17 2.06325 0.00001 0.00023 0.00002 0.00025 2.06349 A18 2.10023 -0.00001 -0.00055 0.00033 -0.00021 2.10002 A19 2.09298 -0.00004 -0.00028 -0.00001 -0.00028 2.09271 A20 2.06701 0.00004 0.00048 -0.00010 0.00037 2.06739 A21 2.12308 -0.00000 -0.00019 0.00009 -0.00011 2.12297 A22 1.95052 -0.00001 0.00087 -0.00078 0.00008 1.95060 A23 1.92812 -0.00000 0.00109 -0.00062 0.00047 1.92859 A24 1.92649 -0.00000 0.00105 -0.00066 0.00039 1.92688 A25 1.90272 -0.00001 -0.00161 0.00078 -0.00083 1.90189 A26 1.89172 -0.00001 -0.00174 0.00104 -0.00070 1.89102 A27 1.86171 0.00004 0.00024 0.00033 0.00057 1.86228 A28 2.22835 0.00018 0.00036 0.00031 0.00065 2.22900 A29 2.03840 -0.00008 -0.00141 0.00078 -0.00066 2.03774 A30 2.01527 -0.00009 0.00152 -0.00117 0.00033 2.01560 A31 2.13916 0.00014 -0.00021 0.00030 0.00005 2.13921 A32 1.99102 -0.00034 0.00233 -0.00282 -0.00053 1.99049 A33 2.15301 0.00020 -0.00201 0.00253 0.00048 2.15348 A34 1.92956 0.00004 0.00241 -0.00094 0.00146 1.93103 A35 1.92969 -0.00001 0.00114 -0.00099 0.00015 1.92983 A36 1.90125 -0.00007 -0.00363 0.00176 -0.00186 1.89939 A37 1.88297 -0.00000 0.00067 -0.00050 0.00017 1.88313 A38 1.91071 0.00002 -0.00034 0.00036 0.00003 1.91074 A39 1.90952 0.00003 -0.00022 0.00030 0.00008 1.90960 D1 0.02773 -0.00008 0.00397 -0.00026 0.00370 0.03143 D2 -3.13170 -0.00008 0.00334 -0.00128 0.00206 -3.12964 D3 -2.25251 0.00011 0.01737 0.00095 0.01829 -2.23421 D4 0.87124 0.00011 0.01674 -0.00007 0.01665 0.88789 D5 2.10501 0.00012 0.01515 0.00084 0.01600 2.12101 D6 -1.05442 0.00012 0.01452 -0.00018 0.01435 -1.04007 D7 -0.01371 0.00008 -0.00459 -0.00005 -0.00464 -0.01835 D8 -3.13963 0.00006 -0.00552 0.00172 -0.00380 3.13975 D9 2.26616 -0.00014 -0.01818 -0.00139 -0.01956 2.24660 D10 -0.85976 -0.00016 -0.01912 0.00038 -0.01872 -0.87848 D11 -2.10217 -0.00003 -0.01466 -0.00072 -0.01540 -2.11757 D12 1.05509 -0.00004 -0.01560 0.00106 -0.01456 1.04053 D13 -0.02584 0.00004 -0.00092 -0.00021 -0.00113 -0.02697 D14 3.12665 0.00002 -0.00180 -0.00026 -0.00206 3.12459 D15 3.13400 0.00003 -0.00033 0.00085 0.00051 3.13451 D16 0.00330 0.00002 -0.00121 0.00080 -0.00042 0.00288 D17 0.01030 0.00002 -0.00164 0.00101 -0.00063 0.00967 D18 -3.13018 0.00001 -0.00159 0.00123 -0.00035 -3.13054 D19 3.14159 0.00004 -0.00080 0.00105 0.00025 -3.14135 D20 0.00110 0.00002 -0.00075 0.00128 0.00053 0.00163 D21 -0.21840 0.00008 0.01442 0.00159 0.01600 -0.20239 D22 2.97778 0.00006 0.00427 0.00353 0.00780 2.98558 D23 2.93400 0.00006 0.01354 0.00154 0.01508 2.94909 D24 -0.15300 0.00004 0.00340 0.00348 0.00688 -0.14612 D25 0.00334 -0.00003 0.00098 -0.00136 -0.00038 0.00296 D26 3.13844 -0.00003 0.00220 -0.00155 0.00065 3.13909 D27 -3.13935 -0.00002 0.00093 -0.00158 -0.00065 -3.14000 D28 -0.00424 -0.00002 0.00215 -0.00177 0.00037 -0.00387 D29 -3.09434 0.00001 0.00114 -0.00116 -0.00002 -3.09436 D30 -0.97258 -0.00002 0.00044 -0.00113 -0.00069 -0.97327 D31 1.08219 0.00003 0.00205 -0.00151 0.00055 1.08274 D32 0.04834 -0.00001 0.00119 -0.00094 0.00025 0.04859 D33 2.17010 -0.00003 0.00049 -0.00091 -0.00042 2.16968 D34 -2.05832 0.00001 0.00210 -0.00128 0.00082 -2.05750 D35 -0.00106 -0.00002 0.00221 0.00086 0.00306 0.00201 D36 3.12435 -0.00001 0.00318 -0.00098 0.00220 3.12655 D37 -3.13603 -0.00002 0.00096 0.00105 0.00202 -3.13401 D38 -0.01062 -0.00001 0.00194 -0.00078 0.00116 -0.00946 D39 0.02295 -0.00003 -0.00490 0.00169 -0.00321 0.01974 D40 -3.11673 0.00001 -0.00329 0.00158 -0.00171 -3.11845 D41 3.11057 -0.00001 0.00504 -0.00017 0.00487 3.11545 D42 -0.02911 0.00003 0.00665 -0.00028 0.00638 -0.02273 D43 -1.01971 -0.00002 -0.00114 0.00117 0.00003 -1.01969 D44 1.06432 -0.00001 0.00196 -0.00069 0.00127 1.06559 D45 -3.11998 -0.00002 0.00010 0.00018 0.00028 -3.11970 D46 2.12380 0.00002 0.00049 0.00106 0.00155 2.12535 D47 -2.07535 0.00003 0.00359 -0.00080 0.00279 -2.07256 D48 0.02353 0.00002 0.00172 0.00008 0.00180 0.02533 Item Value Threshold Converged? Maximum Force 0.001049 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.043174 0.001800 NO RMS Displacement 0.009848 0.001200 NO Predicted change in Energy=-1.354337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007712 -0.009277 -0.012744 2 6 0 -0.006685 -0.001896 1.450638 3 6 0 1.154652 0.003660 2.177191 4 6 0 2.408750 -0.031856 1.475460 5 6 0 2.447086 -0.060116 0.059777 6 6 0 1.310444 -0.051294 -0.678798 7 1 0 1.336368 -0.058955 -1.760108 8 1 0 3.413275 -0.084009 -0.425389 9 6 0 3.689444 -0.041391 2.221421 10 1 0 4.545194 -0.021447 1.552653 11 1 0 3.745915 0.818686 2.897848 12 1 0 3.760950 -0.939736 2.847043 13 7 0 1.186428 0.030573 3.570859 14 6 0 0.133860 0.275659 4.438123 15 8 0 -1.001820 0.487334 4.048531 16 6 0 0.521991 0.260815 5.895064 17 1 0 0.958911 -0.702463 6.167288 18 1 0 1.262853 1.036134 6.102811 19 1 0 -0.365375 0.438942 6.496137 20 1 0 2.085142 -0.107543 4.007254 21 1 0 -0.961197 0.017596 1.950894 22 1 0 -0.618319 0.791977 -0.417450 23 35 0 -0.991520 -1.657075 -0.616963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463472 0.000000 3 C 2.472136 1.369895 0.000000 4 C 2.824933 2.415749 1.437516 0.000000 5 C 2.440982 2.821148 2.481510 1.416483 0.000000 6 C 1.463730 2.504350 2.860762 2.418156 1.355554 7 H 2.195695 3.480796 3.941987 3.408759 2.132060 8 H 3.431285 3.901582 3.447098 2.150584 1.081424 9 C 4.306702 3.775849 2.535579 1.482135 2.493292 10 H 4.799934 4.553065 3.447674 2.137863 2.575312 11 H 4.809495 4.104849 2.810385 2.129465 3.242514 12 H 4.809463 4.126083 2.851576 2.129303 3.204500 13 N 3.772688 2.433086 1.394290 2.426658 3.731645 14 C 4.461763 3.003641 2.495559 3.747942 4.963232 15 O 4.214230 2.824656 2.895897 4.303747 5.301396 16 C 5.936298 4.483462 3.780075 4.814397 6.153012 17 H 6.291112 4.865178 4.056822 4.956310 6.318937 18 H 6.329952 4.932743 4.060567 4.885291 6.254793 19 H 6.534955 5.077406 4.599266 5.755400 7.041713 20 H 4.526120 3.305024 2.056042 2.553514 3.964319 21 H 2.189836 1.077835 2.127962 3.403679 3.898558 22 H 1.094399 2.119925 3.239912 3.664008 3.217222 23 Br 2.019599 2.825685 3.895047 4.310616 3.851268 6 7 8 9 10 6 C 0.000000 7 H 1.081648 0.000000 8 H 2.118297 2.468936 0.000000 9 C 3.751134 4.624916 2.661519 0.000000 10 H 3.929869 4.612197 2.279869 1.086258 0.000000 11 H 4.413704 5.317210 3.459683 1.095662 1.776012 12 H 4.384730 5.280172 3.400287 1.097059 1.770237 13 N 4.252254 5.333827 4.576240 2.844513 3.918823 14 C 5.260621 6.322663 5.876876 4.201961 5.279592 15 O 5.290020 6.285367 6.311533 5.062197 6.103903 16 C 6.628327 7.705006 6.958918 4.860015 5.926413 17 H 6.885963 7.962424 7.061854 4.843831 5.883883 18 H 6.868405 7.939152 6.963938 4.702616 5.709307 19 H 7.384334 8.444490 7.903113 5.911470 6.983100 20 H 4.749990 5.815968 4.627398 2.401534 3.476254 21 H 3.475683 4.365341 4.979261 4.658876 5.520912 22 H 2.121211 2.519448 4.125671 5.120055 5.586129 23 Br 2.807382 3.046281 4.681180 5.707739 6.167472 11 12 13 14 15 11 H 0.000000 12 H 1.759220 0.000000 13 N 2.761348 2.844920 0.000000 14 C 3.964124 4.143007 1.385682 0.000000 15 O 4.896412 5.115083 2.285876 1.219162 0.000000 16 C 4.437140 4.606800 2.428253 1.507827 2.404786 17 H 4.557470 4.351063 2.707499 2.151149 3.122373 18 H 4.060132 4.554621 2.725395 2.150380 3.106444 19 H 5.476733 5.678309 3.336481 2.123986 2.529463 20 H 2.201557 2.201583 1.008565 2.034698 3.144028 21 H 4.867790 4.900841 2.690121 2.729846 2.149973 22 H 5.480735 5.730073 4.443361 4.940541 4.492756 23 Br 6.397389 5.924516 5.012930 5.527734 5.134728 16 17 18 19 20 16 C 0.000000 17 H 1.092204 0.000000 18 H 1.092317 1.766142 0.000000 19 H 1.086479 1.778954 1.778334 0.000000 20 H 2.478498 2.507603 2.524979 3.535282 0.000000 21 H 4.220839 4.688633 4.818946 4.603453 3.677561 22 H 6.436635 6.933958 6.790598 6.927214 5.262684 23 Br 6.955251 7.123309 7.582278 7.441877 5.766305 21 22 23 21 H 0.000000 22 H 2.515210 0.000000 23 Br 3.065833 2.485345 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 -1.358072 0.090953 0.841341 2 6 0 -0.013168 -0.390012 0.522504 3 6 0 0.973882 0.466464 0.111659 4 6 0 0.660265 1.861423 -0.037294 5 6 0 -0.640062 2.346647 0.245779 6 6 0 -1.627409 1.519161 0.667607 7 1 0 -2.617622 1.888569 0.897776 8 1 0 -0.829663 3.404083 0.121848 9 6 0 1.693510 2.821439 -0.492814 10 1 0 1.317098 3.840254 -0.509796 11 1 0 2.572567 2.777343 0.159711 12 1 0 2.036925 2.563298 -1.502254 13 7 0 2.272700 0.053803 -0.183006 14 6 0 2.852396 -1.176165 0.083914 15 8 0 2.243355 -2.086282 0.619742 16 6 0 4.294959 -1.280940 -0.342203 17 1 0 4.394629 -1.092531 -1.413406 18 1 0 4.905643 -0.545416 0.186215 19 1 0 4.655976 -2.280181 -0.114997 20 1 0 2.880787 0.737095 -0.607912 21 1 0 0.192271 -1.441947 0.636320 22 1 0 -1.676684 -0.254781 1.829604 23 35 0 -2.648728 -0.881028 -0.370370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0038257 0.3963923 0.3006909 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 951.0076755418 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= 1.29D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.69D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385007/Gau-130898.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000476 0.000112 0.001459 Ang= 0.18 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 1446. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 912 660. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1121 940. Error on total polarization charges = 0.01443 SCF Done: E(RB3LYP) = -3053.64963344 A.U. after 11 cycles NFock= 11 Conv=0.19D-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 -0.000148170 -0.000184508 -0.000033617 2 6 0.000310614 0.000076300 0.000265035 3 6 -0.000302330 0.000056652 0.000500092 4 6 0.000173370 -0.000098835 -0.000062063 5 6 -0.000067506 0.000085772 -0.000162546 6 6 0.000221281 0.000034350 0.000022730 7 1 -0.000027258 -0.000011753 0.000050388 8 1 -0.000041880 0.000032099 0.000054015 9 6 0.000128641 -0.000056047 0.000006531 10 1 -0.000069571 0.000018331 -0.000013085 11 1 -0.000020940 -0.000008221 -0.000045952 12 1 -0.000069864 0.000050430 -0.000033803 13 7 -0.000114428 -0.000042868 -0.000470971 14 6 -0.000211443 -0.000020719 -0.000136295 15 8 0.000183089 -0.000040555 -0.000025241 16 6 0.000129034 -0.000038242 0.000057416 17 1 -0.000011453 0.000055824 -0.000066695 18 1 -0.000028378 -0.000040156 -0.000047487 19 1 0.000016926 -0.000003824 0.000112783 20 1 -0.000054953 0.000098353 0.000107907 21 1 -0.000008943 -0.000024653 -0.000107900 22 1 0.000057963 0.000031937 0.000023146 23 35 -0.000043802 0.000030332 0.000005613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500092 RMS 0.000130770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474438 RMS 0.000088266 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= -1.66D-05 DEPred=-1.35D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.70D-02 DXNew= 3.2650D-01 1.7095D-01 Trust test= 1.22D+00 RLast= 5.70D-02 DXMaxT set to 1.94D-01 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00359 0.00678 0.00938 0.01445 0.01593 Eigenvalues --- 0.01635 0.01671 0.01760 0.01797 0.01899 Eigenvalues --- 0.01967 0.02104 0.02288 0.03754 0.04016 Eigenvalues --- 0.07151 0.07218 0.07398 0.07477 0.07533 Eigenvalues --- 0.11921 0.12869 0.15895 0.15988 0.15998 Eigenvalues --- 0.16000 0.16000 0.16004 0.16009 0.16123 Eigenvalues --- 0.16433 0.16935 0.17417 0.21405 0.22556 Eigenvalues --- 0.22759 0.23121 0.24904 0.25197 0.28248 Eigenvalues --- 0.31896 0.33810 0.34010 0.34133 0.34248 Eigenvalues --- 0.34323 0.34483 0.34808 0.35143 0.35185 Eigenvalues --- 0.35514 0.35698 0.35803 0.36001 0.36733 Eigenvalues --- 0.40163 0.42313 0.43279 0.46568 0.47545 Eigenvalues --- 0.52996 0.63948 0.92460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-6.54628087D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65343 -0.88596 0.22160 -0.00444 0.01537 Iteration 1 RMS(Cart)= 0.00652918 RMS(Int)= 0.00002913 Iteration 2 RMS(Cart)= 0.00003361 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76556 0.00002 0.00003 0.00012 0.00015 2.76571 R2 2.76605 0.00006 0.00001 0.00006 0.00007 2.76612 R3 2.06811 -0.00002 0.00093 -0.00024 0.00069 2.06881 R4 3.81649 -0.00001 -0.00353 0.00055 -0.00298 3.81351 R5 2.58873 -0.00027 0.00063 -0.00070 -0.00007 2.58866 R6 2.03681 -0.00004 -0.00001 -0.00006 -0.00007 2.03674 R7 2.71651 0.00023 -0.00089 0.00118 0.00029 2.71680 R8 2.63483 -0.00047 -0.00007 -0.00051 -0.00057 2.63425 R9 2.67677 0.00002 0.00002 0.00012 0.00013 2.67690 R10 2.80083 -0.00007 0.00012 -0.00016 -0.00004 2.80079 R11 2.56163 -0.00016 -0.00005 -0.00019 -0.00025 2.56138 R12 2.04360 -0.00006 0.00002 -0.00011 -0.00008 2.04351 R13 2.04402 -0.00005 -0.00001 -0.00006 -0.00007 2.04395 R14 2.05273 -0.00005 0.00011 -0.00018 -0.00008 2.05266 R15 2.07050 -0.00004 -0.00001 -0.00005 -0.00005 2.07045 R16 2.07314 -0.00006 0.00000 -0.00012 -0.00011 2.07303 R17 2.61856 -0.00013 0.00130 -0.00116 0.00014 2.61870 R18 1.90591 -0.00002 -0.00001 -0.00005 -0.00006 1.90585 R19 2.30388 -0.00017 -0.00076 0.00053 -0.00022 2.30366 R20 2.84938 0.00008 -0.00063 0.00075 0.00011 2.84949 R21 2.06397 -0.00008 -0.00004 -0.00010 -0.00015 2.06382 R22 2.06418 -0.00005 0.00002 -0.00008 -0.00006 2.06412 R23 2.05315 0.00005 0.00010 0.00001 0.00011 2.05326 A1 2.05320 -0.00000 -0.00000 -0.00002 -0.00003 2.05317 A2 1.93955 -0.00001 -0.00353 0.00053 -0.00303 1.93652 A3 1.87382 -0.00001 0.00240 0.00003 0.00241 1.87623 A4 1.94106 -0.00004 -0.00320 -0.00008 -0.00331 1.93775 A5 1.85541 0.00008 0.00398 -0.00002 0.00395 1.85937 A6 1.77593 -0.00001 0.00141 -0.00055 0.00087 1.77680 A7 2.12001 0.00008 -0.00002 0.00030 0.00029 2.12030 A8 2.06338 -0.00014 0.00089 -0.00110 -0.00021 2.06317 A9 2.09963 0.00006 -0.00090 0.00081 -0.00009 2.09953 A10 2.07212 -0.00008 -0.00026 -0.00019 -0.00045 2.07166 A11 2.15260 -0.00007 0.00055 -0.00036 0.00019 2.15279 A12 2.05842 0.00014 -0.00028 0.00055 0.00027 2.05869 A13 2.10829 0.00001 0.00041 -0.00023 0.00018 2.10847 A14 2.10401 0.00007 -0.00022 0.00051 0.00029 2.10430 A15 2.07088 -0.00009 -0.00019 -0.00029 -0.00047 2.07041 A16 2.11966 -0.00000 -0.00004 0.00014 0.00010 2.11976 A17 2.06349 -0.00003 0.00013 -0.00034 -0.00021 2.06329 A18 2.10002 0.00003 -0.00009 0.00020 0.00011 2.10013 A19 2.09271 -0.00001 -0.00013 -0.00001 -0.00013 2.09258 A20 2.06739 -0.00002 0.00017 -0.00023 -0.00007 2.06732 A21 2.12297 0.00003 -0.00005 0.00024 0.00018 2.12315 A22 1.95060 -0.00005 -0.00001 -0.00018 -0.00018 1.95042 A23 1.92859 -0.00002 0.00020 -0.00011 0.00009 1.92868 A24 1.92688 -0.00007 0.00013 -0.00046 -0.00033 1.92655 A25 1.90189 0.00003 -0.00035 0.00021 -0.00014 1.90175 A26 1.89102 0.00007 -0.00025 0.00056 0.00031 1.89133 A27 1.86228 0.00004 0.00027 0.00001 0.00028 1.86256 A28 2.22900 0.00010 0.00040 0.00064 0.00103 2.23003 A29 2.03774 0.00008 -0.00031 0.00043 0.00011 2.03786 A30 2.01560 -0.00017 0.00009 -0.00113 -0.00104 2.01456 A31 2.13921 0.00005 0.00004 0.00035 0.00039 2.13960 A32 1.99049 -0.00030 -0.00040 -0.00052 -0.00092 1.98957 A33 2.15348 0.00025 0.00036 0.00017 0.00053 2.15401 A34 1.93103 -0.00009 0.00071 -0.00086 -0.00015 1.93088 A35 1.92983 -0.00008 -0.00004 -0.00054 -0.00057 1.92926 A36 1.89939 0.00018 -0.00080 0.00166 0.00086 1.90025 A37 1.88313 0.00003 0.00002 -0.00017 -0.00015 1.88298 A38 1.91074 -0.00002 0.00004 -0.00002 0.00001 1.91075 A39 1.90960 -0.00003 0.00007 -0.00009 -0.00001 1.90959 D1 0.03143 -0.00003 0.00220 -0.00017 0.00203 0.03347 D2 -3.12964 -0.00003 0.00111 0.00006 0.00116 -3.12848 D3 -2.23421 0.00004 0.01051 -0.00057 0.00993 -2.22428 D4 0.88789 0.00004 0.00941 -0.00034 0.00906 0.89695 D5 2.12101 0.00006 0.00926 -0.00018 0.00908 2.13009 D6 -1.04007 0.00006 0.00816 0.00004 0.00821 -1.03186 D7 -0.01835 0.00002 -0.00280 -0.00006 -0.00285 -0.02120 D8 3.13975 0.00003 -0.00207 0.00017 -0.00191 3.13785 D9 2.24660 -0.00003 -0.01125 0.00062 -0.01062 2.23598 D10 -0.87848 -0.00003 -0.01053 0.00085 -0.00967 -0.88816 D11 -2.11757 -0.00002 -0.00898 -0.00007 -0.00906 -2.12663 D12 1.04053 -0.00002 -0.00826 0.00015 -0.00811 1.03242 D13 -0.02697 0.00001 -0.00066 -0.00032 -0.00098 -0.02795 D14 3.12459 0.00001 -0.00121 0.00024 -0.00097 3.12362 D15 3.13451 0.00001 0.00043 -0.00053 -0.00009 3.13442 D16 0.00288 0.00001 -0.00011 0.00003 -0.00008 0.00280 D17 0.00967 0.00002 -0.00036 0.00105 0.00069 0.01036 D18 -3.13054 0.00002 -0.00019 0.00087 0.00068 -3.12986 D19 -3.14135 0.00002 0.00016 0.00052 0.00068 -3.14067 D20 0.00163 0.00002 0.00033 0.00034 0.00067 0.00230 D21 -0.20239 0.00005 0.00926 0.00102 0.01027 -0.19212 D22 2.98558 0.00007 0.00468 0.00264 0.00732 2.99290 D23 2.94909 0.00005 0.00872 0.00157 0.01029 2.95938 D24 -0.14612 0.00007 0.00414 0.00320 0.00734 -0.13878 D25 0.00296 -0.00003 -0.00029 -0.00131 -0.00160 0.00136 D26 3.13909 -0.00003 0.00025 -0.00076 -0.00051 3.13858 D27 -3.14000 -0.00003 -0.00045 -0.00114 -0.00158 -3.14158 D28 -0.00387 -0.00002 0.00009 -0.00058 -0.00050 -0.00436 D29 -3.09436 -0.00000 -0.00010 -0.00122 -0.00132 -3.09567 D30 -0.97327 -0.00001 -0.00040 -0.00115 -0.00156 -0.97483 D31 1.08274 -0.00001 0.00014 -0.00149 -0.00136 1.08138 D32 0.04859 -0.00001 0.00006 -0.00139 -0.00133 0.04726 D33 2.16968 -0.00002 -0.00025 -0.00133 -0.00157 2.16811 D34 -2.05750 -0.00002 0.00029 -0.00167 -0.00137 -2.05887 D35 0.00201 0.00001 0.00189 0.00080 0.00269 0.00469 D36 3.12655 0.00001 0.00114 0.00056 0.00171 3.12826 D37 -3.13401 0.00000 0.00135 0.00023 0.00158 -3.13243 D38 -0.00946 -0.00000 0.00060 -0.00001 0.00060 -0.00887 D39 0.01974 0.00001 -0.00123 0.00093 -0.00030 0.01944 D40 -3.11845 0.00001 -0.00123 0.00098 -0.00024 -3.11869 D41 3.11545 -0.00000 0.00329 -0.00064 0.00265 3.11809 D42 -0.02273 0.00000 0.00329 -0.00059 0.00270 -0.02003 D43 -1.01969 0.00004 0.00060 0.00085 0.00145 -1.01824 D44 1.06559 -0.00004 0.00107 -0.00027 0.00080 1.06639 D45 -3.11970 -0.00000 0.00063 0.00035 0.00097 -3.11873 D46 2.12535 0.00004 0.00061 0.00090 0.00151 2.12686 D47 -2.07256 -0.00003 0.00107 -0.00021 0.00086 -2.07170 D48 0.02533 0.00000 0.00063 0.00040 0.00103 0.02636 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.031310 0.001800 NO RMS Displacement 0.006529 0.001200 NO Predicted change in Energy=-3.258902D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008585 -0.009973 -0.013199 2 6 0 -0.006216 -0.001192 1.450251 3 6 0 1.154678 0.005177 2.177437 4 6 0 2.408978 -0.032138 1.475844 5 6 0 2.447739 -0.062102 0.060139 6 6 0 1.311482 -0.055134 -0.678811 7 1 0 1.337609 -0.065669 -1.760056 8 1 0 3.414129 -0.086821 -0.424485 9 6 0 3.689761 -0.041774 2.221605 10 1 0 4.545273 -0.024607 1.552520 11 1 0 3.747771 0.819872 2.895857 12 1 0 3.759738 -0.938803 2.849182 13 7 0 1.185923 0.034546 3.570764 14 6 0 0.131657 0.270453 4.438628 15 8 0 -1.006346 0.470765 4.050178 16 6 0 0.522384 0.260782 5.894980 17 1 0 0.970311 -0.697433 6.166869 18 1 0 1.255450 1.044082 6.100278 19 1 0 -0.365334 0.429909 6.498232 20 1 0 2.085383 -0.096648 4.007678 21 1 0 -0.960925 0.019510 1.950001 22 1 0 -0.610372 0.798279 -0.415856 23 35 0 -1.003601 -1.646764 -0.620496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463551 0.000000 3 C 2.472376 1.369859 0.000000 4 C 2.824823 2.415528 1.437670 0.000000 5 C 2.440813 2.820996 2.481831 1.416553 0.000000 6 C 1.463769 2.504425 2.861184 2.418174 1.355424 7 H 2.195658 3.480818 3.942377 3.408813 2.132020 8 H 3.431150 3.901375 3.447257 2.150481 1.081379 9 C 4.306555 3.775829 2.535903 1.482113 2.492985 10 H 4.799295 4.552698 3.447832 2.137684 2.574541 11 H 4.809653 4.105647 2.811403 2.129489 3.241799 12 H 4.809065 4.125352 2.851084 2.129003 3.204483 13 N 3.772651 2.432909 1.393987 2.426727 3.731757 14 C 4.462348 3.003863 2.495982 3.749112 4.964473 15 O 4.215712 2.825354 2.897232 4.306338 5.304249 16 C 5.936655 4.483711 3.779584 4.813917 6.152773 17 H 6.292119 4.866707 4.055024 4.951575 6.314950 18 H 6.327741 4.930228 4.059330 4.886130 6.255276 19 H 6.536975 5.079067 4.600011 5.756273 7.043046 20 H 4.526374 3.305198 2.055813 2.553245 3.964286 21 H 2.189742 1.077797 2.127840 3.403489 3.898362 22 H 1.094766 2.118139 3.235672 3.658496 3.212299 23 Br 2.018023 2.826779 3.900706 4.318258 3.858259 6 7 8 9 10 6 C 0.000000 7 H 1.081612 0.000000 8 H 2.118209 2.469035 0.000000 9 C 3.750841 4.624589 2.660789 0.000000 10 H 3.929017 4.611286 2.278576 1.086218 0.000000 11 H 4.413547 5.317010 3.458046 1.095634 1.775869 12 H 4.384241 5.279598 3.400326 1.097000 1.770353 13 N 4.252375 5.333919 4.576205 2.845217 3.919444 14 C 5.261765 6.323842 5.878106 4.203900 5.281731 15 O 5.292659 6.288140 6.314595 5.065550 6.107713 16 C 6.628514 7.705241 6.958351 4.859784 5.926385 17 H 6.884205 7.960539 7.056277 4.836362 5.875820 18 H 6.867857 7.938712 6.965011 4.706278 5.713767 19 H 7.386266 8.446593 7.904136 5.912344 6.984319 20 H 4.750140 5.816089 4.627066 2.401478 3.476212 21 H 3.475637 4.365207 4.979014 4.659013 5.520702 22 H 2.119194 2.519506 4.120689 5.114004 5.579634 23 Br 2.810035 3.046264 4.689156 5.716746 6.176034 11 12 13 14 15 11 H 0.000000 12 H 1.759334 0.000000 13 N 2.763205 2.844752 0.000000 14 C 3.969670 4.141450 1.385754 0.000000 15 O 4.904687 5.113201 2.286081 1.219044 0.000000 16 C 4.439644 4.603949 2.427642 1.507887 2.405078 17 H 4.551484 4.341221 2.705927 2.151037 3.122858 18 H 4.065740 4.557731 2.724415 2.149998 3.106014 19 H 5.481496 5.674958 3.336581 2.124710 2.530915 20 H 2.199929 2.203362 1.008531 2.034091 3.143653 21 H 4.868987 4.900158 2.689991 2.729464 2.148590 22 H 5.473693 5.725014 4.438817 4.939152 4.495500 23 Br 6.405042 5.935426 5.018713 5.528043 5.128268 16 17 18 19 20 16 C 0.000000 17 H 1.092126 0.000000 18 H 1.092287 1.765959 0.000000 19 H 1.086536 1.778947 1.778347 0.000000 20 H 2.476414 2.503284 2.523693 3.533572 0.000000 21 H 4.221526 4.693150 4.815274 4.605384 3.677978 22 H 6.434181 6.933107 6.782456 6.928228 5.256961 23 Br 6.958361 7.132032 7.583717 7.442865 5.776217 21 22 23 21 H 0.000000 22 H 2.515282 0.000000 23 Br 3.063616 2.484904 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 -1.358778 0.097370 0.834788 2 6 0 -0.013873 -0.386599 0.520167 3 6 0 0.976695 0.467413 0.112793 4 6 0 0.666186 1.863040 -0.037883 5 6 0 -0.634089 2.351154 0.240774 6 6 0 -1.624982 1.525845 0.658112 7 1 0 -2.615586 1.897088 0.883429 8 1 0 -0.820743 3.408975 0.116051 9 6 0 1.702406 2.821155 -0.490569 10 1 0 1.327156 3.840305 -0.510361 11 1 0 2.578724 2.777110 0.165587 12 1 0 2.049307 2.560934 -1.498217 13 7 0 2.275494 0.051994 -0.176600 14 6 0 2.849383 -1.182449 0.082467 15 8 0 2.234352 -2.095624 0.605839 16 6 0 4.294299 -1.286845 -0.335913 17 1 0 4.400973 -1.086948 -1.404277 18 1 0 4.903216 -0.558380 0.204133 19 1 0 4.651985 -2.289280 -0.117404 20 1 0 2.888673 0.735661 -0.593428 21 1 0 0.188796 -1.438903 0.635172 22 1 0 -1.674636 -0.241275 1.826788 23 35 0 -2.652132 -0.880707 -0.366469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0027558 0.3963611 0.3002124 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 950.7876950319 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= 1.28D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.69D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385007/Gau-130898.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000243 0.000074 0.000849 Ang= 0.10 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10967232. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1393 492. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 1.34D-15 for 1407 440. Error on total polarization charges = 0.01444 SCF Done: E(RB3LYP) = -3053.64963779 A.U. after 10 cycles NFock= 10 Conv=0.65D-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 -0.000063172 0.000080028 0.000027951 2 6 0.000241249 0.000027928 0.000187430 3 6 -0.000224483 0.000026779 0.000316794 4 6 0.000147655 -0.000052845 -0.000059455 5 6 -0.000065973 0.000054372 -0.000065550 6 6 0.000090977 -0.000029948 -0.000007905 7 1 -0.000018019 0.000009965 0.000021446 8 1 -0.000014029 0.000023710 0.000033490 9 6 0.000064326 -0.000082252 0.000003529 10 1 -0.000044163 0.000019678 -0.000009282 11 1 -0.000014848 0.000008466 -0.000014095 12 1 -0.000056303 0.000047492 0.000002725 13 7 -0.000050761 -0.000075091 -0.000332214 14 6 -0.000110264 -0.000047596 -0.000082403 15 8 0.000086637 -0.000011535 -0.000055093 16 6 0.000075324 -0.000008018 0.000062975 17 1 0.000000753 0.000009541 -0.000039993 18 1 -0.000010861 -0.000009122 -0.000018371 19 1 0.000025137 -0.000007402 0.000045025 20 1 -0.000001745 0.000100917 0.000062330 21 1 -0.000033179 -0.000002989 -0.000060940 22 1 0.000007808 -0.000043917 -0.000002055 23 35 -0.000032066 -0.000038160 -0.000016337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332214 RMS 0.000086520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364503 RMS 0.000055464 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= -4.35D-06 DEPred=-3.26D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 3.2650D-01 1.0110D-01 Trust test= 1.33D+00 RLast= 3.37D-02 DXMaxT set to 1.94D-01 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00294 0.00681 0.00943 0.01443 0.01582 Eigenvalues --- 0.01600 0.01668 0.01702 0.01789 0.01898 Eigenvalues --- 0.01970 0.02101 0.02291 0.03958 0.04061 Eigenvalues --- 0.07135 0.07219 0.07352 0.07472 0.07574 Eigenvalues --- 0.11900 0.13003 0.15771 0.15987 0.15997 Eigenvalues --- 0.15999 0.16000 0.16005 0.16016 0.16079 Eigenvalues --- 0.16186 0.16468 0.17397 0.20766 0.22436 Eigenvalues --- 0.22702 0.23024 0.24806 0.25051 0.28458 Eigenvalues --- 0.32128 0.33838 0.34004 0.34179 0.34251 Eigenvalues --- 0.34370 0.34486 0.34671 0.35165 0.35169 Eigenvalues --- 0.35488 0.35701 0.35745 0.36023 0.36443 Eigenvalues --- 0.39221 0.42152 0.43536 0.46623 0.47569 Eigenvalues --- 0.52841 0.61163 0.91873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-3.18698119D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05899 -1.04920 -0.22136 -0.01247 0.06248 RFO-DIIS coefs: 0.16155 Iteration 1 RMS(Cart)= 0.00528616 RMS(Int)= 0.00002051 Iteration 2 RMS(Cart)= 0.00002292 RMS(Int)= 0.00000577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76571 0.00001 0.00003 0.00007 0.00010 2.76581 R2 2.76612 0.00003 0.00023 -0.00011 0.00012 2.76624 R3 2.06881 -0.00004 0.00027 -0.00004 0.00023 2.06904 R4 3.81351 0.00005 -0.00120 0.00023 -0.00097 3.81254 R5 2.58866 -0.00019 -0.00026 -0.00007 -0.00033 2.58833 R6 2.03674 -0.00000 -0.00027 0.00026 -0.00001 2.03673 R7 2.71680 0.00009 0.00039 -0.00009 0.00030 2.71710 R8 2.63425 -0.00036 -0.00155 0.00038 -0.00117 2.63308 R9 2.67690 -0.00000 -0.00001 0.00005 0.00005 2.67695 R10 2.80079 -0.00005 -0.00023 0.00010 -0.00013 2.80066 R11 2.56138 -0.00006 -0.00053 0.00035 -0.00018 2.56120 R12 2.04351 -0.00003 -0.00024 0.00016 -0.00008 2.04343 R13 2.04395 -0.00002 -0.00023 0.00016 -0.00007 2.04388 R14 2.05266 -0.00003 -0.00011 -0.00001 -0.00012 2.05254 R15 2.07045 -0.00001 -0.00019 0.00019 0.00000 2.07045 R16 2.07303 -0.00004 -0.00027 0.00011 -0.00016 2.07287 R17 2.61870 -0.00011 0.00103 -0.00084 0.00018 2.61888 R18 1.90585 0.00001 -0.00010 0.00010 0.00000 1.90585 R19 2.30366 -0.00006 -0.00093 0.00066 -0.00028 2.30338 R20 2.84949 0.00006 -0.00022 0.00047 0.00025 2.84974 R21 2.06382 -0.00002 -0.00035 0.00026 -0.00009 2.06373 R22 2.06412 -0.00002 -0.00024 0.00020 -0.00003 2.06409 R23 2.05326 0.00001 0.00029 -0.00026 0.00003 2.05328 A1 2.05317 -0.00001 0.00004 -0.00008 -0.00002 2.05314 A2 1.93652 0.00001 -0.00216 0.00083 -0.00131 1.93522 A3 1.87623 0.00000 0.00113 0.00003 0.00117 1.87740 A4 1.93775 -0.00000 -0.00203 0.00041 -0.00160 1.93615 A5 1.85937 0.00001 0.00259 -0.00069 0.00191 1.86127 A6 1.77680 -0.00001 0.00091 -0.00069 0.00021 1.77701 A7 2.12030 0.00004 0.00046 -0.00017 0.00029 2.12059 A8 2.06317 -0.00009 -0.00073 0.00006 -0.00067 2.06250 A9 2.09953 0.00005 0.00027 0.00011 0.00038 2.09991 A10 2.07166 -0.00001 -0.00085 0.00052 -0.00033 2.07133 A11 2.15279 -0.00002 0.00006 0.00018 0.00023 2.15302 A12 2.05869 0.00003 0.00079 -0.00070 0.00010 2.05879 A13 2.10847 -0.00001 0.00057 -0.00046 0.00011 2.10858 A14 2.10430 -0.00003 0.00038 -0.00058 -0.00021 2.10410 A15 2.07041 0.00004 -0.00094 0.00104 0.00010 2.07051 A16 2.11976 -0.00000 -0.00002 0.00013 0.00011 2.11987 A17 2.06329 -0.00003 -0.00021 -0.00013 -0.00035 2.06294 A18 2.10013 0.00003 0.00024 0.00000 0.00024 2.10037 A19 2.09258 -0.00001 -0.00022 0.00006 -0.00017 2.09241 A20 2.06732 -0.00001 -0.00001 -0.00006 -0.00007 2.06725 A21 2.12315 0.00002 0.00022 0.00001 0.00023 2.12338 A22 1.95042 -0.00002 -0.00054 0.00042 -0.00012 1.95030 A23 1.92868 -0.00002 -0.00014 -0.00004 -0.00018 1.92850 A24 1.92655 -0.00004 -0.00046 0.00004 -0.00043 1.92613 A25 1.90175 0.00002 -0.00000 -0.00003 -0.00004 1.90171 A26 1.89133 0.00006 0.00053 0.00022 0.00075 1.89208 A27 1.86256 0.00001 0.00068 -0.00065 0.00004 1.86259 A28 2.23003 -0.00001 0.00109 -0.00062 0.00049 2.23052 A29 2.03786 0.00007 0.00049 -0.00009 0.00042 2.03827 A30 2.01456 -0.00006 -0.00163 0.00068 -0.00094 2.01362 A31 2.13960 -0.00001 0.00065 -0.00051 0.00015 2.13975 A32 1.98957 -0.00016 -0.00250 0.00129 -0.00120 1.98838 A33 2.15401 0.00017 0.00181 -0.00078 0.00104 2.15505 A34 1.93088 -0.00006 -0.00053 0.00008 -0.00045 1.93043 A35 1.92926 -0.00003 -0.00086 0.00035 -0.00052 1.92874 A36 1.90025 0.00009 0.00136 -0.00042 0.00094 1.90119 A37 1.88298 0.00002 -0.00018 0.00018 0.00000 1.88299 A38 1.91075 -0.00000 0.00014 -0.00008 0.00006 1.91081 A39 1.90959 -0.00002 0.00006 -0.00012 -0.00005 1.90953 D1 0.03347 -0.00000 0.00033 0.00025 0.00058 0.03405 D2 -3.12848 -0.00000 0.00001 0.00024 0.00025 -3.12823 D3 -2.22428 -0.00000 0.00531 -0.00109 0.00422 -2.22006 D4 0.89695 -0.00000 0.00499 -0.00111 0.00390 0.90085 D5 2.13009 0.00001 0.00469 -0.00069 0.00399 2.13408 D6 -1.03186 0.00001 0.00438 -0.00070 0.00367 -1.02820 D7 -0.02120 0.00000 -0.00079 -0.00026 -0.00105 -0.02225 D8 3.13785 0.00001 -0.00006 -0.00046 -0.00052 3.13733 D9 2.23598 0.00001 -0.00582 0.00128 -0.00456 2.23142 D10 -0.88816 0.00001 -0.00510 0.00108 -0.00403 -0.89219 D11 -2.12663 -0.00000 -0.00437 0.00030 -0.00406 -2.13069 D12 1.03242 -0.00000 -0.00364 0.00010 -0.00353 1.02889 D13 -0.02795 -0.00000 -0.00078 -0.00008 -0.00085 -0.02881 D14 3.12362 -0.00000 -0.00043 -0.00010 -0.00052 3.12309 D15 3.13442 -0.00000 -0.00045 -0.00006 -0.00051 3.13391 D16 0.00280 0.00000 -0.00010 -0.00008 -0.00018 0.00262 D17 0.01036 0.00002 0.00171 -0.00012 0.00160 0.01196 D18 -3.12986 0.00002 0.00175 0.00038 0.00213 -3.12773 D19 -3.14067 0.00001 0.00138 -0.00009 0.00129 -3.13938 D20 0.00230 0.00002 0.00141 0.00040 0.00182 0.00412 D21 -0.19212 0.00004 0.00654 0.00136 0.00790 -0.18422 D22 2.99290 0.00007 0.00666 0.00229 0.00895 3.00185 D23 2.95938 0.00004 0.00690 0.00133 0.00823 2.96761 D24 -0.13878 0.00007 0.00702 0.00226 0.00927 -0.12951 D25 0.00136 -0.00002 -0.00226 0.00011 -0.00214 -0.00078 D26 3.13858 -0.00001 -0.00127 0.00026 -0.00101 3.13757 D27 -3.14158 -0.00002 -0.00229 -0.00037 -0.00266 3.13895 D28 -0.00436 -0.00002 -0.00130 -0.00022 -0.00153 -0.00589 D29 -3.09567 -0.00001 -0.00178 -0.00119 -0.00296 -3.09864 D30 -0.97483 -0.00001 -0.00224 -0.00097 -0.00321 -0.97804 D31 1.08138 -0.00003 -0.00177 -0.00177 -0.00355 1.07783 D32 0.04726 -0.00000 -0.00174 -0.00070 -0.00245 0.04482 D33 2.16811 -0.00001 -0.00221 -0.00049 -0.00270 2.16541 D34 -2.05887 -0.00003 -0.00174 -0.00129 -0.00303 -2.06190 D35 0.00469 0.00001 0.00176 0.00008 0.00184 0.00654 D36 3.12826 0.00001 0.00101 0.00029 0.00129 3.12955 D37 -3.13243 0.00000 0.00076 -0.00007 0.00069 -3.13175 D38 -0.00887 -0.00000 0.00000 0.00013 0.00014 -0.00873 D39 0.01944 0.00001 0.00067 0.00046 0.00113 0.02057 D40 -3.11869 0.00002 0.00065 0.00049 0.00114 -3.11755 D41 3.11809 -0.00002 0.00061 -0.00048 0.00013 3.11823 D42 -0.02003 -0.00001 0.00059 -0.00044 0.00014 -0.01989 D43 -1.01824 0.00002 0.00147 0.00018 0.00165 -1.01659 D44 1.06639 -0.00002 0.00035 0.00068 0.00103 1.06742 D45 -3.11873 -0.00000 0.00076 0.00049 0.00124 -3.11749 D46 2.12686 0.00002 0.00144 0.00021 0.00165 2.12851 D47 -2.07170 -0.00001 0.00032 0.00072 0.00104 -2.07066 D48 0.02636 0.00001 0.00073 0.00052 0.00125 0.02761 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.027666 0.001800 NO RMS Displacement 0.005286 0.001200 NO Predicted change in Energy=-1.452963D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009077 -0.009697 -0.013379 2 6 0 -0.005913 -0.000119 1.450116 3 6 0 1.154529 0.006627 2.177688 4 6 0 2.409008 -0.032177 1.476175 5 6 0 2.448069 -0.062007 0.060449 6 6 0 1.312108 -0.055997 -0.678792 7 1 0 1.338308 -0.067621 -1.759988 8 1 0 3.414687 -0.086910 -0.423614 9 6 0 3.689456 -0.044188 2.222341 10 1 0 4.545104 -0.030907 1.553441 11 1 0 3.749766 0.818808 2.894664 12 1 0 3.755851 -0.939955 2.851960 13 7 0 1.185513 0.037348 3.570370 14 6 0 0.129814 0.265884 4.438620 15 8 0 -1.009984 0.456125 4.050833 16 6 0 0.523300 0.261437 5.894392 17 1 0 0.981049 -0.692185 6.165882 18 1 0 1.249437 1.051849 6.096947 19 1 0 -0.364318 0.422749 6.499952 20 1 0 2.085899 -0.085689 4.007755 21 1 0 -0.961012 0.021185 1.949086 22 1 0 -0.606777 0.801477 -0.415251 23 35 0 -1.008912 -1.641720 -0.622106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463604 0.000000 3 C 2.472469 1.369683 0.000000 4 C 2.824703 2.415275 1.437826 0.000000 5 C 2.440670 2.820822 2.482067 1.416579 0.000000 6 C 1.463833 2.504506 2.861508 2.418189 1.355330 7 H 2.195644 3.480841 3.942661 3.408871 2.132039 8 H 3.431098 3.901142 3.447294 2.150252 1.081336 9 C 4.306370 3.775451 2.535829 1.482044 2.493018 10 H 4.799054 4.552294 3.447766 2.137493 2.574403 11 H 4.809978 4.106396 2.812285 2.129300 3.240838 12 H 4.807688 4.123024 2.849128 2.128574 3.205249 13 N 3.772197 2.432360 1.393366 2.426403 3.731417 14 C 4.462154 3.003387 2.495810 3.749620 4.964897 15 O 4.215839 2.824897 2.897558 4.307762 5.305635 16 C 5.936303 4.483309 3.778527 4.812769 6.151768 17 H 6.292360 4.867391 4.052669 4.946517 6.310752 18 H 6.324671 4.927026 4.057350 4.885822 6.254336 19 H 6.538342 5.080168 4.600220 5.756443 7.043558 20 H 4.526420 3.305225 2.055509 2.552677 3.963957 21 H 2.189360 1.077793 2.127906 3.403458 3.898167 22 H 1.094888 2.117354 3.233778 3.656150 3.209981 23 Br 2.017511 2.827537 3.903380 4.321527 3.861618 6 7 8 9 10 6 C 0.000000 7 H 1.081576 0.000000 8 H 2.118233 2.469336 0.000000 9 C 3.750799 4.624651 2.660527 0.000000 10 H 3.928837 4.611258 2.278098 1.086157 0.000000 11 H 4.413281 5.316641 3.455948 1.095635 1.775797 12 H 4.384001 5.279729 3.401979 1.096917 1.770717 13 N 4.252072 5.333580 4.575650 2.844919 3.919122 14 C 5.262065 6.324114 5.878450 4.204651 5.282720 15 O 5.293744 6.289231 6.316113 5.067389 6.110088 16 C 6.627950 7.704677 6.956915 4.858179 5.924882 17 H 6.882143 7.958463 7.050561 4.827720 5.866378 18 H 6.865995 7.936784 6.964396 4.708244 5.716400 19 H 7.387419 8.447840 7.904202 5.911774 6.983996 20 H 4.750090 5.816019 4.626307 2.400171 3.474816 21 H 3.475453 4.364858 4.978768 4.658948 5.520558 22 H 2.118215 2.519325 4.118431 5.111718 5.577678 23 Br 2.811559 3.046638 4.693087 5.719935 6.178578 11 12 13 14 15 11 H 0.000000 12 H 1.759292 0.000000 13 N 2.764535 2.842159 0.000000 14 C 3.974114 4.137593 1.385852 0.000000 15 O 4.911567 5.108769 2.286138 1.218897 0.000000 16 C 4.440620 4.598817 2.426895 1.508020 2.405738 17 H 4.544201 4.329318 2.703832 2.150799 3.123502 18 H 4.069468 4.558436 2.723397 2.149732 3.105874 19 H 5.484583 5.669268 3.336609 2.125527 2.533018 20 H 2.196711 2.203264 1.008533 2.033597 3.143233 21 H 4.870498 4.897730 2.690054 2.729021 2.146838 22 H 5.471317 5.721868 4.436369 4.938572 4.497527 23 Br 6.408345 5.938398 5.021118 5.526897 5.122237 16 17 18 19 20 16 C 0.000000 17 H 1.092079 0.000000 18 H 1.092270 1.765910 0.000000 19 H 1.086550 1.778959 1.778310 0.000000 20 H 2.474189 2.499209 2.521584 3.531730 0.000000 21 H 4.222125 4.697006 4.811767 4.607350 3.678750 22 H 6.432753 6.932787 6.776205 6.929809 5.253623 23 Br 6.959485 7.137111 7.582950 7.443201 5.782275 21 22 23 21 H 0.000000 22 H 2.514842 0.000000 23 Br 3.062446 2.484695 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 -1.359003 0.100800 0.832169 2 6 0 -0.013964 -0.384626 0.520131 3 6 0 0.978344 0.467871 0.114414 4 6 0 0.669163 1.863745 -0.038186 5 6 0 -0.630883 2.353494 0.238802 6 6 0 -1.623616 1.529444 0.653943 7 1 0 -2.614377 1.901602 0.876875 8 1 0 -0.815769 3.411507 0.113452 9 6 0 1.706575 2.820021 -0.491803 10 1 0 1.331518 3.839084 -0.515886 11 1 0 2.581214 2.778069 0.166728 12 1 0 2.055782 2.555577 -1.497462 13 7 0 2.276811 0.051273 -0.171762 14 6 0 2.847017 -1.186225 0.081317 15 8 0 2.227686 -2.102040 0.594566 16 6 0 4.294057 -1.288612 -0.330648 17 1 0 4.405973 -1.078898 -1.396543 18 1 0 4.900531 -0.565373 0.219051 19 1 0 4.650419 -2.293130 -0.119601 20 1 0 2.894188 0.736141 -0.580346 21 1 0 0.186826 -1.437163 0.636265 22 1 0 -1.674127 -0.234440 1.825693 23 35 0 -2.653357 -0.880315 -0.364664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0023163 0.3964816 0.3000519 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 950.7368855055 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= 1.27D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.66D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385007/Gau-130898.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000090 0.000065 0.000453 Ang= 0.05 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= 10898508. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 786 206. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1262 1128. Error on total polarization charges = 0.01445 SCF Done: E(RB3LYP) = -3053.64963979 A.U. after 9 cycles NFock= 9 Conv=0.76D-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 0.000043458 0.000146071 0.000057277 2 6 -0.000007954 0.000016502 -0.000030569 3 6 -0.000047267 0.000003771 0.000026376 4 6 0.000052030 -0.000071504 -0.000049197 5 6 -0.000004164 0.000031377 0.000033589 6 6 -0.000043050 -0.000037442 -0.000017323 7 1 -0.000000398 0.000011077 -0.000004880 8 1 0.000005014 0.000009407 -0.000005071 9 6 -0.000004442 -0.000059632 -0.000028691 10 1 0.000002895 0.000017589 0.000002183 11 1 0.000021220 0.000035350 -0.000003543 12 1 -0.000013585 0.000028617 0.000013067 13 7 -0.000017721 -0.000053129 0.000008561 14 6 0.000087314 -0.000060882 -0.000004611 15 8 -0.000043953 0.000011298 0.000008581 16 6 -0.000016245 0.000001446 0.000028105 17 1 0.000008578 -0.000011117 -0.000002092 18 1 -0.000001249 0.000008384 0.000003406 19 1 0.000007909 -0.000008972 -0.000002756 20 1 0.000000641 0.000076490 0.000000343 21 1 -0.000000616 0.000000897 -0.000001119 22 1 -0.000030328 -0.000056476 -0.000011139 23 35 0.000001914 -0.000039123 -0.000020496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146071 RMS 0.000035050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062786 RMS 0.000018410 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= -2.00D-06 DEPred=-1.45D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 3.2650D-01 7.0168D-02 Trust test= 1.38D+00 RLast= 2.34D-02 DXMaxT set to 1.94D-01 ITU= 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00239 0.00682 0.00844 0.01204 0.01456 Eigenvalues --- 0.01594 0.01656 0.01675 0.01803 0.01899 Eigenvalues --- 0.01982 0.02104 0.02291 0.04010 0.04039 Eigenvalues --- 0.07123 0.07190 0.07390 0.07468 0.07558 Eigenvalues --- 0.11887 0.12849 0.15684 0.15949 0.15989 Eigenvalues --- 0.15998 0.16000 0.16007 0.16013 0.16113 Eigenvalues --- 0.16242 0.16444 0.17689 0.21645 0.22663 Eigenvalues --- 0.22868 0.23081 0.24936 0.25430 0.28982 Eigenvalues --- 0.31843 0.33882 0.34014 0.34162 0.34245 Eigenvalues --- 0.34420 0.34488 0.34772 0.35169 0.35213 Eigenvalues --- 0.35496 0.35701 0.35820 0.36030 0.36573 Eigenvalues --- 0.39345 0.42299 0.43979 0.46705 0.47643 Eigenvalues --- 0.53276 0.59726 0.93055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-1.67104015D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26189 0.34387 -0.66366 -0.15617 0.06099 RFO-DIIS coefs: 0.05128 0.10180 Iteration 1 RMS(Cart)= 0.00325814 RMS(Int)= 0.00000917 Iteration 2 RMS(Cart)= 0.00000870 RMS(Int)= 0.00000518 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76581 -0.00001 0.00004 -0.00001 0.00003 2.76584 R2 2.76624 -0.00002 0.00020 -0.00017 0.00002 2.76627 R3 2.06904 -0.00002 0.00001 0.00008 0.00009 2.06913 R4 3.81254 0.00004 -0.00020 -0.00018 -0.00037 3.81217 R5 2.58833 0.00002 -0.00048 0.00040 -0.00008 2.58825 R6 2.03673 -0.00000 -0.00017 0.00016 -0.00002 2.03672 R7 2.71710 0.00006 0.00046 -0.00020 0.00027 2.71737 R8 2.63308 0.00003 -0.00132 0.00081 -0.00051 2.63257 R9 2.67695 -0.00002 0.00001 -0.00001 -0.00000 2.67694 R10 2.80066 0.00000 -0.00025 0.00022 -0.00003 2.80063 R11 2.56120 0.00002 -0.00038 0.00030 -0.00008 2.56112 R12 2.04343 0.00001 -0.00020 0.00017 -0.00003 2.04340 R13 2.04388 0.00000 -0.00018 0.00015 -0.00003 2.04386 R14 2.05254 -0.00000 -0.00013 0.00008 -0.00005 2.05249 R15 2.07045 0.00002 -0.00013 0.00017 0.00004 2.07049 R16 2.07287 -0.00001 -0.00022 0.00013 -0.00010 2.07278 R17 2.61888 -0.00001 0.00021 -0.00000 0.00021 2.61909 R18 1.90585 -0.00001 -0.00004 0.00001 -0.00003 1.90582 R19 2.30338 0.00004 -0.00046 0.00029 -0.00017 2.30321 R20 2.84974 0.00002 0.00007 0.00006 0.00013 2.84988 R21 2.06373 0.00001 -0.00026 0.00022 -0.00004 2.06369 R22 2.06409 0.00001 -0.00018 0.00017 -0.00001 2.06408 R23 2.05328 -0.00001 0.00018 -0.00016 0.00002 2.05330 A1 2.05314 0.00001 -0.00000 0.00003 0.00004 2.05318 A2 1.93522 0.00001 -0.00090 0.00035 -0.00053 1.93468 A3 1.87740 0.00001 0.00050 0.00002 0.00053 1.87793 A4 1.93615 0.00001 -0.00097 0.00032 -0.00064 1.93551 A5 1.86127 -0.00004 0.00125 -0.00054 0.00072 1.86200 A6 1.77701 -0.00001 0.00029 -0.00028 0.00000 1.77701 A7 2.12059 0.00000 0.00035 -0.00018 0.00016 2.12075 A8 2.06250 -0.00000 -0.00084 0.00051 -0.00033 2.06217 A9 2.09991 0.00000 0.00049 -0.00032 0.00017 2.10008 A10 2.07133 -0.00002 -0.00050 0.00024 -0.00026 2.07107 A11 2.15302 0.00003 -0.00001 0.00017 0.00016 2.15318 A12 2.05879 -0.00001 0.00051 -0.00041 0.00010 2.05889 A13 2.10858 -0.00000 0.00027 -0.00019 0.00009 2.10866 A14 2.10410 0.00000 0.00016 -0.00019 -0.00002 2.10408 A15 2.07051 -0.00000 -0.00044 0.00037 -0.00006 2.07045 A16 2.11987 0.00001 0.00000 0.00007 0.00007 2.11994 A17 2.06294 -0.00001 -0.00024 0.00007 -0.00017 2.06277 A18 2.10037 -0.00000 0.00024 -0.00014 0.00010 2.10047 A19 2.09241 -0.00000 -0.00014 0.00003 -0.00011 2.09230 A20 2.06725 0.00001 -0.00007 0.00007 -0.00000 2.06725 A21 2.12338 -0.00000 0.00020 -0.00010 0.00011 2.12349 A22 1.95030 0.00001 -0.00038 0.00036 -0.00003 1.95027 A23 1.92850 0.00001 -0.00021 0.00015 -0.00006 1.92844 A24 1.92613 -0.00000 -0.00045 0.00027 -0.00018 1.92595 A25 1.90171 -0.00002 0.00012 -0.00030 -0.00018 1.90153 A26 1.89208 0.00001 0.00063 -0.00021 0.00042 1.89250 A27 1.86259 -0.00001 0.00035 -0.00031 0.00004 1.86263 A28 2.23052 0.00003 0.00068 -0.00033 0.00036 2.23088 A29 2.03827 -0.00001 0.00050 -0.00033 0.00018 2.03845 A30 2.01362 -0.00002 -0.00127 0.00067 -0.00058 2.01304 A31 2.13975 0.00001 0.00041 -0.00032 0.00010 2.13986 A32 1.98838 0.00004 -0.00181 0.00127 -0.00053 1.98785 A33 2.15505 -0.00004 0.00137 -0.00096 0.00042 2.15547 A34 1.93043 -0.00000 -0.00064 0.00044 -0.00020 1.93023 A35 1.92874 0.00000 -0.00069 0.00042 -0.00026 1.92848 A36 1.90119 -0.00000 0.00132 -0.00088 0.00045 1.90164 A37 1.88299 0.00001 -0.00015 0.00019 0.00004 1.88303 A38 1.91081 0.00000 0.00011 -0.00008 0.00003 1.91084 A39 1.90953 -0.00000 0.00003 -0.00008 -0.00005 1.90948 D1 0.03405 0.00001 -0.00008 0.00019 0.00012 0.03417 D2 -3.12823 0.00001 -0.00021 0.00029 0.00007 -3.12816 D3 -2.22006 -0.00003 0.00216 -0.00063 0.00153 -2.21853 D4 0.90085 -0.00002 0.00202 -0.00054 0.00149 0.90234 D5 2.13408 -0.00003 0.00200 -0.00049 0.00151 2.13559 D6 -1.02820 -0.00002 0.00186 -0.00039 0.00147 -1.02673 D7 -0.02225 -0.00001 -0.00022 -0.00004 -0.00026 -0.02251 D8 3.13733 -0.00001 0.00033 -0.00049 -0.00016 3.13717 D9 2.23142 0.00003 -0.00243 0.00081 -0.00163 2.22980 D10 -0.89219 0.00003 -0.00187 0.00036 -0.00152 -0.89371 D11 -2.13069 -0.00000 -0.00190 0.00035 -0.00154 -2.13223 D12 1.02889 -0.00000 -0.00135 -0.00010 -0.00144 1.02745 D13 -0.02881 -0.00001 -0.00055 -0.00001 -0.00056 -0.02937 D14 3.12309 -0.00000 -0.00017 -0.00000 -0.00017 3.12292 D15 3.13391 -0.00002 -0.00040 -0.00011 -0.00051 3.13340 D16 0.00262 -0.00001 -0.00001 -0.00011 -0.00012 0.00250 D17 0.01196 0.00001 0.00151 -0.00034 0.00117 0.01313 D18 -3.12773 0.00001 0.00165 -0.00052 0.00113 -3.12661 D19 -3.13938 0.00000 0.00114 -0.00034 0.00080 -3.13858 D20 0.00412 -0.00000 0.00128 -0.00052 0.00076 0.00487 D21 -0.18422 0.00003 0.00412 0.00076 0.00488 -0.17934 D22 3.00185 0.00005 0.00547 0.00046 0.00593 3.00778 D23 2.96761 0.00004 0.00450 0.00076 0.00527 2.97288 D24 -0.12951 0.00006 0.00585 0.00047 0.00632 -0.12319 D25 -0.00078 -0.00001 -0.00187 0.00051 -0.00136 -0.00214 D26 3.13757 -0.00000 -0.00113 0.00042 -0.00071 3.13686 D27 3.13895 -0.00000 -0.00201 0.00069 -0.00131 3.13763 D28 -0.00589 0.00000 -0.00127 0.00060 -0.00067 -0.00656 D29 -3.09864 -0.00000 -0.00185 -0.00034 -0.00218 -3.10082 D30 -0.97804 -0.00002 -0.00210 -0.00037 -0.00247 -0.98051 D31 1.07783 -0.00002 -0.00208 -0.00050 -0.00257 1.07526 D32 0.04482 -0.00001 -0.00171 -0.00051 -0.00223 0.04259 D33 2.16541 -0.00002 -0.00196 -0.00055 -0.00251 2.16290 D34 -2.06190 -0.00003 -0.00194 -0.00067 -0.00262 -2.06452 D35 0.00654 0.00000 0.00120 -0.00031 0.00088 0.00742 D36 3.12955 0.00000 0.00062 0.00015 0.00077 3.13032 D37 -3.13175 0.00000 0.00045 -0.00022 0.00022 -3.13152 D38 -0.00873 0.00000 -0.00013 0.00024 0.00011 -0.00862 D39 0.02057 0.00001 0.00099 -0.00018 0.00082 0.02139 D40 -3.11755 0.00001 0.00107 -0.00022 0.00085 -3.11670 D41 3.11823 -0.00001 -0.00029 0.00009 -0.00020 3.11802 D42 -0.01989 -0.00001 -0.00022 0.00005 -0.00017 -0.02007 D43 -1.01659 -0.00000 0.00118 -0.00011 0.00107 -1.01552 D44 1.06742 0.00001 0.00015 0.00067 0.00082 1.06824 D45 -3.11749 0.00000 0.00060 0.00028 0.00088 -3.11661 D46 2.12851 0.00000 0.00126 -0.00016 0.00110 2.12961 D47 -2.07066 0.00001 0.00023 0.00062 0.00085 -2.06981 D48 0.02761 0.00000 0.00068 0.00023 0.00091 0.02853 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.017072 0.001800 NO RMS Displacement 0.003258 0.001200 NO Predicted change in Energy=-6.884960D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009366 -0.009187 -0.013546 2 6 0 -0.005791 0.000884 1.449959 3 6 0 1.154417 0.007632 2.177825 4 6 0 2.409013 -0.032386 1.476300 5 6 0 2.448238 -0.061958 0.060575 6 6 0 1.312445 -0.056133 -0.678847 7 1 0 1.338720 -0.068273 -1.760022 8 1 0 3.414979 -0.087124 -0.423199 9 6 0 3.689378 -0.045888 2.222550 10 1 0 4.545048 -0.035600 1.553669 11 1 0 3.751584 0.818319 2.893176 12 1 0 3.753451 -0.940533 2.853913 13 7 0 1.185235 0.039002 3.570226 14 6 0 0.128718 0.262998 4.438840 15 8 0 -1.012171 0.447091 4.051575 16 6 0 0.523695 0.261800 5.894287 17 1 0 0.987492 -0.688907 6.165654 18 1 0 1.245372 1.056662 6.095334 19 1 0 -0.363996 0.418213 6.501040 20 1 0 2.086211 -0.078800 4.007802 21 1 0 -0.961098 0.022596 1.948494 22 1 0 -0.605180 0.803135 -0.415230 23 35 0 -1.011068 -1.639227 -0.622834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463618 0.000000 3 C 2.472556 1.369641 0.000000 4 C 2.824621 2.415177 1.437968 0.000000 5 C 2.440568 2.820744 2.482250 1.416578 0.000000 6 C 1.463845 2.504558 2.861750 2.418199 1.355287 7 H 2.195644 3.480872 3.942888 3.408900 2.132051 8 H 3.431048 3.901043 3.447383 2.150131 1.081323 9 C 4.306270 3.775363 2.535921 1.482027 2.492955 10 H 4.798882 4.552167 3.447872 2.137438 2.574226 11 H 4.810197 4.107183 2.813223 2.129257 3.239943 12 H 4.807067 4.121802 2.847997 2.128394 3.205965 13 N 3.772057 2.432186 1.393095 2.426366 3.731356 14 C 4.462295 3.003366 2.495888 3.750152 4.965378 15 O 4.216270 2.824944 2.897959 4.308879 5.306755 16 C 5.936368 4.483357 3.778161 4.812440 6.151495 17 H 6.292954 4.868286 4.051643 4.943863 6.308632 18 H 6.323145 4.925403 4.056553 4.886263 6.254321 19 H 6.539259 5.080935 4.600472 5.756790 7.044063 20 H 4.526518 3.305357 2.055365 2.552422 3.963830 21 H 2.189158 1.077784 2.127961 3.403474 3.898071 22 H 1.094935 2.117027 3.233101 3.655317 3.209071 23 Br 2.017312 2.827899 3.904505 4.322645 3.862851 6 7 8 9 10 6 C 0.000000 7 H 1.081562 0.000000 8 H 2.118246 2.469474 0.000000 9 C 3.750736 4.624605 2.660260 0.000000 10 H 3.928648 4.611091 2.277657 1.086130 0.000000 11 H 4.412870 5.316034 3.454197 1.095656 1.775680 12 H 4.384184 5.280166 3.403283 1.096866 1.770922 13 N 4.252041 5.333536 4.575490 2.845025 3.919235 14 C 5.262488 6.324535 5.878905 4.205431 5.283686 15 O 5.294711 6.290226 6.317329 5.068819 6.111890 16 C 6.627918 7.704652 6.956429 4.857765 5.924584 17 H 6.881366 7.957694 7.047540 4.823042 5.861179 18 H 6.865300 7.936046 6.964677 4.710334 5.719058 19 H 7.388250 8.448732 7.904500 5.911913 6.984350 20 H 4.750148 5.816068 4.625956 2.399657 3.474264 21 H 3.475358 4.364689 4.978656 4.659048 5.520590 22 H 2.117810 2.519239 4.117560 5.110964 5.577176 23 Br 2.812123 3.046735 4.694547 5.720938 6.178933 11 12 13 14 15 11 H 0.000000 12 H 1.759291 0.000000 13 N 2.766203 2.840479 0.000000 14 C 3.977765 4.135114 1.385963 0.000000 15 O 4.916611 5.105981 2.286226 1.218808 0.000000 16 C 4.442482 4.595737 2.426630 1.508089 2.405993 17 H 4.541040 4.322207 2.702814 2.150698 3.123856 18 H 4.073294 4.559173 2.723127 2.149602 3.105645 19 H 5.487693 5.665783 3.336704 2.125918 2.533939 20 H 2.195605 2.203119 1.008517 2.033322 3.143000 21 H 4.871855 4.896363 2.690173 2.728977 2.146102 22 H 5.470574 5.720606 4.435464 4.938862 4.499417 23 Br 6.409736 5.939409 5.022146 5.526131 5.118869 16 17 18 19 20 16 C 0.000000 17 H 1.092059 0.000000 18 H 1.092266 1.765916 0.000000 19 H 1.086559 1.778966 1.778280 0.000000 20 H 2.473114 2.497146 2.520729 3.530832 0.000000 21 H 4.222690 4.699753 4.809791 4.608549 3.679283 22 H 6.432527 6.933313 6.773202 6.931171 5.252105 23 Br 6.960048 7.140093 7.582422 7.443208 5.785400 21 22 23 21 H 0.000000 22 H 2.514579 0.000000 23 Br 3.062006 2.484547 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 -1.359181 0.102347 0.831267 2 6 0 -0.013971 -0.383615 0.520737 3 6 0 0.979095 0.468224 0.115634 4 6 0 0.670138 1.864126 -0.038495 5 6 0 -0.629837 2.354489 0.237731 6 6 0 -1.623291 1.530974 0.652069 7 1 0 -2.614198 1.903451 0.873748 8 1 0 -0.814081 3.412533 0.111809 9 6 0 1.707808 2.819731 -0.492880 10 1 0 1.332277 3.838509 -0.520183 11 1 0 2.581264 2.780062 0.167394 12 1 0 2.058923 2.552501 -1.497082 13 7 0 2.277513 0.051226 -0.168862 14 6 0 2.846010 -1.187932 0.080519 15 8 0 2.224508 -2.105543 0.587685 16 6 0 4.294324 -1.288855 -0.327566 17 1 0 4.409433 -1.073173 -1.391907 18 1 0 4.899237 -0.568826 0.228026 19 1 0 4.649949 -2.294590 -0.121077 20 1 0 2.897179 0.737077 -0.572260 21 1 0 0.186067 -1.436201 0.637642 22 1 0 -1.674264 -0.231381 1.825366 23 35 0 -2.653629 -0.880318 -0.363858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0020411 0.3965674 0.2999830 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 950.7116078511 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= 1.26D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.64D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385007/Gau-130898.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000023 0.000041 0.000155 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 3.00D-15 for 59. Iteration 1 A*A^-1 deviation from orthogonality is 1.29D-15 for 1892 1114. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 59. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 834 235. Error on total polarization charges = 0.01445 SCF Done: E(RB3LYP) = -3053.64964029 A.U. after 8 cycles NFock= 8 Conv=0.96D-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 0.000083241 0.000170865 0.000068046 2 6 -0.000095569 0.000012130 -0.000108681 3 6 0.000031723 -0.000032147 -0.000129849 4 6 -0.000001731 -0.000033271 -0.000018165 5 6 0.000024178 0.000014027 0.000072807 6 6 -0.000099717 -0.000042127 -0.000021660 7 1 0.000006218 0.000014520 -0.000014404 8 1 0.000009023 0.000000577 -0.000020564 9 6 -0.000042247 -0.000061243 -0.000030084 10 1 0.000020352 0.000013473 0.000003858 11 1 0.000024645 0.000042406 0.000002917 12 1 0.000009172 0.000022991 0.000020665 13 7 -0.000019658 -0.000025259 0.000167242 14 6 0.000201174 -0.000058646 0.000015348 15 8 -0.000119221 0.000017133 0.000015991 16 6 -0.000049087 -0.000001968 0.000006896 17 1 0.000015341 -0.000018026 0.000017978 18 1 0.000005522 0.000013826 0.000012876 19 1 -0.000000716 -0.000010318 -0.000028986 20 1 0.000019731 0.000056405 -0.000030566 21 1 0.000009578 0.000007715 0.000033344 22 1 -0.000044060 -0.000057373 -0.000011274 23 35 0.000012108 -0.000045689 -0.000023734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201174 RMS 0.000056264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167702 RMS 0.000033647 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= -5.00D-07 DEPred=-6.88D-07 R= 7.26D-01 Trust test= 7.26D-01 RLast= 1.42D-02 DXMaxT set to 1.94D-01 ITU= 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00198 0.00575 0.00690 0.01120 0.01463 Eigenvalues --- 0.01595 0.01662 0.01679 0.01813 0.01907 Eigenvalues --- 0.01986 0.02111 0.02292 0.03749 0.04040 Eigenvalues --- 0.07130 0.07177 0.07424 0.07472 0.07552 Eigenvalues --- 0.11873 0.12818 0.15923 0.15985 0.15996 Eigenvalues --- 0.15998 0.16007 0.16009 0.16028 0.16153 Eigenvalues --- 0.16431 0.16808 0.17969 0.22030 0.22733 Eigenvalues --- 0.22998 0.23686 0.24942 0.26480 0.29581 Eigenvalues --- 0.31718 0.33902 0.34032 0.34094 0.34259 Eigenvalues --- 0.34408 0.34484 0.34844 0.35181 0.35209 Eigenvalues --- 0.35493 0.35701 0.35857 0.36057 0.36754 Eigenvalues --- 0.40594 0.42460 0.44516 0.46828 0.47890 Eigenvalues --- 0.53426 0.64744 0.95200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.71217925D-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. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.32267 -2.00000 0.67733 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00559891 RMS(Int)= 0.00002201 Iteration 2 RMS(Cart)= 0.00002469 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76584 -0.00002 -0.00003 -0.00004 -0.00007 2.76577 R2 2.76627 -0.00003 -0.00005 0.00002 -0.00003 2.76623 R3 2.06913 -0.00001 -0.00004 -0.00004 -0.00007 2.06905 R4 3.81217 0.00004 0.00016 0.00032 0.00048 3.81265 R5 2.58825 0.00008 0.00012 -0.00016 -0.00004 2.58821 R6 2.03672 0.00001 -0.00002 0.00000 -0.00001 2.03671 R7 2.71737 -0.00001 0.00015 0.00016 0.00031 2.71768 R8 2.63257 0.00017 0.00012 -0.00054 -0.00042 2.63215 R9 2.67694 -0.00003 -0.00004 -0.00007 -0.00011 2.67684 R10 2.80063 0.00002 0.00005 -0.00009 -0.00005 2.80058 R11 2.56112 0.00005 0.00001 -0.00002 -0.00000 2.56112 R12 2.04340 0.00002 0.00002 -0.00003 -0.00001 2.04340 R13 2.04386 0.00001 0.00001 -0.00003 -0.00002 2.04384 R14 2.05249 0.00001 0.00001 -0.00005 -0.00004 2.05245 R15 2.07049 0.00003 0.00005 0.00010 0.00016 2.07065 R16 2.07278 0.00000 -0.00002 -0.00014 -0.00016 2.07262 R17 2.61909 -0.00001 0.00015 -0.00003 0.00013 2.61922 R18 1.90582 -0.00000 -0.00004 0.00001 -0.00003 1.90579 R19 2.30321 0.00011 -0.00003 -0.00005 -0.00008 2.30313 R20 2.84988 -0.00001 0.00000 0.00012 0.00012 2.85000 R21 2.06369 0.00002 0.00001 -0.00002 -0.00002 2.06368 R22 2.06408 0.00002 0.00001 0.00001 0.00002 2.06410 R23 2.05330 -0.00001 0.00000 -0.00001 -0.00001 2.05329 A1 2.05318 0.00001 0.00007 0.00005 0.00012 2.05330 A2 1.93468 0.00001 0.00018 -0.00011 0.00008 1.93476 A3 1.87793 0.00002 -0.00010 0.00032 0.00022 1.87815 A4 1.93551 0.00002 0.00024 -0.00011 0.00013 1.93564 A5 1.86200 -0.00006 -0.00034 0.00004 -0.00029 1.86170 A6 1.77701 -0.00001 -0.00014 -0.00021 -0.00035 1.77666 A7 2.12075 -0.00002 0.00002 0.00007 0.00009 2.12084 A8 2.06217 0.00004 0.00002 -0.00021 -0.00019 2.06199 A9 2.10008 -0.00002 -0.00004 0.00013 0.00010 2.10018 A10 2.07107 0.00001 -0.00011 -0.00010 -0.00022 2.07085 A11 2.15318 0.00005 0.00005 0.00030 0.00034 2.15352 A12 2.05889 -0.00006 0.00007 -0.00019 -0.00013 2.05876 A13 2.10866 -0.00000 0.00004 0.00004 0.00008 2.10874 A14 2.10408 -0.00001 0.00011 -0.00020 -0.00009 2.10399 A15 2.07045 0.00001 -0.00015 0.00016 0.00001 2.07046 A16 2.11994 0.00000 0.00002 0.00003 0.00005 2.12000 A17 2.06277 0.00001 0.00000 -0.00014 -0.00013 2.06263 A18 2.10047 -0.00001 -0.00003 0.00011 0.00008 2.10055 A19 2.09230 0.00000 -0.00003 -0.00009 -0.00012 2.09218 A20 2.06725 0.00001 0.00005 0.00003 0.00007 2.06732 A21 2.12349 -0.00001 -0.00001 0.00006 0.00005 2.12354 A22 1.95027 0.00002 0.00004 0.00001 0.00005 1.95033 A23 1.92844 0.00000 0.00004 -0.00032 -0.00028 1.92816 A24 1.92595 0.00003 0.00005 0.00006 0.00011 1.92606 A25 1.90153 -0.00003 -0.00021 -0.00027 -0.00048 1.90106 A26 1.89250 -0.00001 0.00004 0.00061 0.00065 1.89315 A27 1.86263 -0.00002 0.00002 -0.00008 -0.00006 1.86257 A28 2.23088 0.00002 0.00015 0.00029 0.00043 2.23132 A29 2.03845 -0.00004 -0.00004 0.00008 0.00004 2.03850 A30 2.01304 0.00002 -0.00014 -0.00044 -0.00058 2.01246 A31 2.13986 0.00000 0.00003 0.00010 0.00014 2.13999 A32 1.98785 0.00011 0.00011 -0.00045 -0.00033 1.98752 A33 2.15547 -0.00012 -0.00015 0.00034 0.00020 2.15567 A34 1.93023 0.00003 0.00003 -0.00009 -0.00005 1.93017 A35 1.92848 0.00002 0.00000 -0.00024 -0.00023 1.92825 A36 1.90164 -0.00005 -0.00005 0.00024 0.00019 1.90183 A37 1.88303 -0.00000 0.00005 0.00004 0.00010 1.88312 A38 1.91084 0.00001 -0.00001 0.00007 0.00007 1.91091 A39 1.90948 0.00001 -0.00003 -0.00004 -0.00007 1.90941 D1 0.03417 0.00002 -0.00024 -0.00039 -0.00063 0.03354 D2 -3.12816 0.00002 -0.00007 -0.00041 -0.00048 -3.12864 D3 -2.21853 -0.00003 -0.00083 -0.00018 -0.00101 -2.21954 D4 0.90234 -0.00003 -0.00067 -0.00020 -0.00086 0.90147 D5 2.13559 -0.00004 -0.00071 -0.00005 -0.00076 2.13484 D6 -1.02673 -0.00004 -0.00054 -0.00006 -0.00061 -1.02733 D7 -0.02251 -0.00001 0.00037 0.00031 0.00067 -0.02183 D8 3.13717 -0.00001 0.00014 0.00023 0.00037 3.13754 D9 2.22980 0.00003 0.00093 0.00010 0.00103 2.23083 D10 -0.89371 0.00003 0.00071 0.00001 0.00073 -0.89298 D11 -2.13223 0.00000 0.00071 -0.00018 0.00053 -2.13170 D12 1.02745 0.00000 0.00049 -0.00026 0.00023 1.02767 D13 -0.02937 -0.00001 -0.00016 -0.00035 -0.00051 -0.02988 D14 3.12292 -0.00000 0.00013 -0.00013 -0.00000 3.12292 D15 3.13340 -0.00002 -0.00033 -0.00033 -0.00066 3.13274 D16 0.00250 -0.00001 -0.00004 -0.00011 -0.00015 0.00235 D17 0.01313 0.00000 0.00046 0.00121 0.00167 0.01480 D18 -3.12661 0.00000 0.00005 0.00180 0.00185 -3.12476 D19 -3.13858 -0.00001 0.00019 0.00100 0.00119 -3.13739 D20 0.00487 -0.00001 -0.00023 0.00160 0.00137 0.00624 D21 -0.17934 0.00003 0.00110 0.00720 0.00830 -0.17104 D22 3.00778 0.00004 0.00178 0.00920 0.01098 3.01876 D23 2.97288 0.00004 0.00139 0.00741 0.00880 2.98168 D24 -0.12319 0.00005 0.00208 0.00942 0.01149 -0.11170 D25 -0.00214 0.00001 -0.00034 -0.00132 -0.00167 -0.00381 D26 3.13686 0.00001 -0.00026 -0.00055 -0.00080 3.13605 D27 3.13763 0.00000 0.00006 -0.00190 -0.00184 3.13579 D28 -0.00656 0.00000 0.00015 -0.00113 -0.00098 -0.00754 D29 -3.10082 -0.00000 -0.00088 -0.00411 -0.00499 -3.10581 D30 -0.98051 -0.00002 -0.00109 -0.00467 -0.00576 -0.98627 D31 1.07526 -0.00002 -0.00100 -0.00493 -0.00593 1.06933 D32 0.04259 -0.00000 -0.00129 -0.00353 -0.00482 0.03777 D33 2.16290 -0.00002 -0.00149 -0.00409 -0.00558 2.15731 D34 -2.06452 -0.00002 -0.00141 -0.00435 -0.00576 -2.07027 D35 0.00742 -0.00000 -0.00008 0.00054 0.00046 0.00787 D36 3.13032 0.00000 0.00015 0.00062 0.00077 3.13110 D37 -3.13152 -0.00000 -0.00017 -0.00026 -0.00043 -3.13195 D38 -0.00862 -0.00000 0.00006 -0.00017 -0.00011 -0.00873 D39 0.02139 0.00001 0.00031 0.00145 0.00177 0.02316 D40 -3.11670 0.00000 0.00035 0.00129 0.00165 -3.11505 D41 3.11802 -0.00000 -0.00036 -0.00051 -0.00087 3.11715 D42 -0.02007 -0.00001 -0.00032 -0.00067 -0.00099 -0.02106 D43 -1.01552 -0.00001 0.00030 0.00175 0.00205 -1.01347 D44 1.06824 0.00002 0.00039 0.00159 0.00198 1.07022 D45 -3.11661 0.00000 0.00032 0.00156 0.00188 -3.11473 D46 2.12961 -0.00001 0.00034 0.00159 0.00193 2.13154 D47 -2.06981 0.00001 0.00043 0.00143 0.00186 -2.06795 D48 0.02853 0.00000 0.00036 0.00140 0.00176 0.03028 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.028490 0.001800 NO RMS Displacement 0.005599 0.001200 NO Predicted change in Energy=-7.309885D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009635 -0.007291 -0.013837 2 6 0 -0.005811 0.003555 1.449621 3 6 0 1.154172 0.009544 2.177812 4 6 0 2.408914 -0.032726 1.476340 5 6 0 2.448360 -0.061663 0.060664 6 6 0 1.312733 -0.055040 -0.679002 7 1 0 1.339178 -0.067405 -1.760161 8 1 0 3.415218 -0.087822 -0.422815 9 6 0 3.689062 -0.049483 2.222847 10 1 0 4.544894 -0.045640 1.554143 11 1 0 3.755272 0.817442 2.889706 12 1 0 3.748544 -0.941513 2.858199 13 7 0 1.185087 0.041601 3.569973 14 6 0 0.127492 0.258122 4.439278 15 8 0 -1.015278 0.432015 4.052978 16 6 0 0.524300 0.262332 5.894288 17 1 0 0.998180 -0.683316 6.165880 18 1 0 1.238063 1.064793 6.093443 19 1 0 -0.364049 0.410334 6.502181 20 1 0 2.087292 -0.067069 4.007343 21 1 0 -0.961287 0.026320 1.947771 22 1 0 -0.604817 0.804744 -0.416138 23 35 0 -1.011096 -1.637516 -0.622976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463580 0.000000 3 C 2.472564 1.369620 0.000000 4 C 2.824503 2.415146 1.438134 0.000000 5 C 2.440469 2.820711 2.482400 1.416521 0.000000 6 C 1.463827 2.504601 2.861939 2.418183 1.355285 7 H 2.195666 3.480910 3.943067 3.408882 2.132070 8 H 3.430998 3.901001 3.447473 2.149994 1.081319 9 C 4.306126 3.775285 2.535977 1.482002 2.492895 10 H 4.798813 4.552171 3.448044 2.137435 2.574139 11 H 4.810462 4.108771 2.815176 2.129100 3.237950 12 H 4.806330 4.119761 2.845735 2.128389 3.207930 13 N 3.771972 2.432196 1.392873 2.426227 3.731189 14 C 4.462574 3.003435 2.496015 3.750797 4.965979 15 O 4.216921 2.824902 2.898490 4.310469 5.308397 16 C 5.936625 4.483642 3.777941 4.812181 6.151272 17 H 6.294691 4.870615 4.050812 4.940164 6.305801 18 H 6.321177 4.923265 4.056200 4.888055 6.255250 19 H 6.540072 5.081552 4.600630 5.757143 7.044542 20 H 4.526602 3.305755 2.055181 2.551587 3.963165 21 H 2.189001 1.077778 2.127995 3.403526 3.898026 22 H 1.094896 2.117019 3.233413 3.655873 3.209345 23 Br 2.017567 2.828315 3.904562 4.321915 3.862449 6 7 8 9 10 6 C 0.000000 7 H 1.081553 0.000000 8 H 2.118289 2.469585 0.000000 9 C 3.750693 4.624568 2.660074 0.000000 10 H 3.928598 4.611041 2.277348 1.086107 0.000000 11 H 4.411677 5.314294 3.450788 1.095739 1.775427 12 H 4.385294 5.281890 3.406604 1.096781 1.771249 13 N 4.251990 5.333475 4.575215 2.844808 3.919118 14 C 5.263046 6.325124 5.879521 4.206181 5.284857 15 O 5.296083 6.291699 6.319197 5.070703 6.114560 16 C 6.628008 7.704761 6.955991 4.857203 5.924262 17 H 6.880848 7.957245 7.043265 4.815609 5.852685 18 H 6.864810 7.935439 6.966359 4.714925 5.724809 19 H 7.389016 8.449587 7.904846 5.912008 6.984892 20 H 4.749939 5.815822 4.624946 2.397999 3.472529 21 H 3.475301 4.364594 4.978604 4.659094 5.520702 22 H 2.117859 2.519159 4.117936 5.111882 5.578950 23 Br 2.812037 3.046675 4.694025 5.719444 6.175997 11 12 13 14 15 11 H 0.000000 12 H 1.759250 0.000000 13 N 2.769575 2.836274 0.000000 14 C 3.984319 4.129280 1.386030 0.000000 15 O 4.925434 5.099812 2.286334 1.218766 0.000000 16 C 4.446890 4.589426 2.426479 1.508154 2.406141 17 H 4.537306 4.309515 2.701698 2.150711 3.124473 18 H 4.081844 4.560108 2.723533 2.149500 3.105069 19 H 5.494043 5.658579 3.336709 2.126112 2.534396 20 H 2.193998 2.201123 1.008503 2.033011 3.142787 21 H 4.874325 4.893679 2.690482 2.728879 2.144622 22 H 5.471667 5.720354 4.435676 4.940661 4.503377 23 Br 6.409681 5.937776 5.022297 5.524151 5.113465 16 17 18 19 20 16 C 0.000000 17 H 1.092050 0.000000 18 H 1.092275 1.765978 0.000000 19 H 1.086555 1.778999 1.778242 0.000000 20 H 2.472248 2.495036 2.520737 3.530043 0.000000 21 H 4.223467 4.704842 4.806471 4.609427 3.680271 22 H 6.433552 6.935912 6.770412 6.933734 5.251162 23 Br 6.960000 7.143966 7.580995 7.441789 5.788452 21 22 23 21 H 0.000000 22 H 2.514175 0.000000 23 Br 3.062608 2.484447 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 -1.359408 0.103291 0.832206 2 6 0 -0.013747 -0.382639 0.523767 3 6 0 0.979453 0.468828 0.118282 4 6 0 0.669743 1.864387 -0.038946 5 6 0 -0.630285 2.354844 0.236577 6 6 0 -1.623819 1.531631 0.651315 7 1 0 -2.614989 1.904095 0.871789 8 1 0 -0.814660 3.412659 0.108967 9 6 0 1.706810 2.819291 -0.496091 10 1 0 1.329480 3.837169 -0.530381 11 1 0 2.578154 2.785496 0.167430 12 1 0 2.061893 2.546438 -1.497288 13 7 0 2.278189 0.052273 -0.164317 14 6 0 2.845069 -1.188890 0.079074 15 8 0 2.220950 -2.109891 0.576690 16 6 0 4.295323 -1.287052 -0.322992 17 1 0 4.415604 -1.061790 -1.384765 18 1 0 4.897790 -0.572356 0.242080 19 1 0 4.649579 -2.294747 -0.123850 20 1 0 2.900673 0.740560 -0.559099 21 1 0 0.186347 -1.435007 0.642458 22 1 0 -1.675803 -0.229787 1.826062 23 35 0 -2.652681 -0.880619 -0.363596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0018359 0.3967925 0.3000205 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 950.7432168007 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= 1.25D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.60D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385007/Gau-130898.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000045 0.000075 -0.000022 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= 10967232. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 32. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 920 666. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1682. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1355 1194. Error on total polarization charges = 0.01444 SCF Done: E(RB3LYP) = -3053.64964182 A.U. after 10 cycles NFock= 10 Conv=0.25D-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 0.000093540 0.000127889 0.000054664 2 6 -0.000167182 0.000019006 -0.000167994 3 6 0.000110996 -0.000062302 -0.000239434 4 6 -0.000065379 -0.000036225 0.000022342 5 6 0.000051740 0.000009662 0.000081012 6 6 -0.000119736 -0.000029133 -0.000017291 7 1 0.000007246 0.000010000 -0.000019139 8 1 0.000007362 -0.000005644 -0.000031505 9 6 -0.000056359 -0.000035065 -0.000023549 10 1 0.000031173 0.000008456 0.000003510 11 1 0.000026934 0.000043984 0.000002506 12 1 0.000028395 0.000012807 0.000012627 13 7 -0.000020635 0.000033606 0.000271260 14 6 0.000244936 -0.000049552 0.000040032 15 8 -0.000149826 0.000014015 0.000023271 16 6 -0.000068510 -0.000013784 -0.000019072 17 1 0.000021870 -0.000015155 0.000033379 18 1 0.000012463 0.000013686 0.000016291 19 1 -0.000007390 -0.000011101 -0.000037782 20 1 0.000019838 0.000022669 -0.000050623 21 1 0.000019862 0.000008590 0.000062952 22 1 -0.000045109 -0.000036518 -0.000003077 23 35 0.000023771 -0.000029892 -0.000014382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271260 RMS 0.000074704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266473 RMS 0.000045135 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= -1.53D-06 DEPred=-7.31D-07 R= 2.09D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 3.2650D-01 7.5711D-02 Trust test= 2.09D+00 RLast= 2.52D-02 DXMaxT set to 1.94D-01 ITU= 1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00094 0.00419 0.00689 0.01099 0.01480 Eigenvalues --- 0.01596 0.01668 0.01713 0.01841 0.01926 Eigenvalues --- 0.01987 0.02118 0.02288 0.03601 0.04039 Eigenvalues --- 0.07139 0.07161 0.07416 0.07472 0.07586 Eigenvalues --- 0.11876 0.12808 0.15916 0.15990 0.15998 Eigenvalues --- 0.16000 0.16008 0.16011 0.16066 0.16190 Eigenvalues --- 0.16428 0.17120 0.18167 0.22030 0.22649 Eigenvalues --- 0.23030 0.23593 0.24919 0.26332 0.29028 Eigenvalues --- 0.32418 0.33919 0.33990 0.34085 0.34273 Eigenvalues --- 0.34361 0.34483 0.34817 0.35181 0.35213 Eigenvalues --- 0.35528 0.35701 0.35849 0.36049 0.36778 Eigenvalues --- 0.41079 0.42587 0.44813 0.46953 0.48240 Eigenvalues --- 0.53147 0.73115 0.95794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.09959941D-06. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 2.99997 -1.56562 -0.43435 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01268504 RMS(Int)= 0.00011371 Iteration 2 RMS(Cart)= 0.00012832 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76577 -0.00003 -0.00013 -0.00007 -0.00020 2.76557 R2 2.76623 -0.00004 -0.00006 -0.00005 -0.00011 2.76612 R3 2.06905 -0.00000 -0.00011 0.00001 -0.00010 2.06895 R4 3.81265 0.00001 0.00080 -0.00005 0.00075 3.81339 R5 2.58821 0.00013 -0.00012 0.00013 0.00001 2.58822 R6 2.03671 0.00001 -0.00003 0.00004 0.00000 2.03671 R7 2.71768 -0.00005 0.00074 -0.00016 0.00058 2.71826 R8 2.63215 0.00027 -0.00106 0.00054 -0.00052 2.63163 R9 2.67684 -0.00002 -0.00021 0.00001 -0.00021 2.67663 R10 2.80058 0.00003 -0.00011 0.00007 -0.00004 2.80054 R11 2.56112 0.00007 -0.00004 0.00010 0.00005 2.56117 R12 2.04340 0.00002 -0.00003 0.00003 0.00000 2.04340 R13 2.04384 0.00002 -0.00005 0.00003 -0.00001 2.04383 R14 2.05245 0.00002 -0.00011 0.00004 -0.00006 2.05238 R15 2.07065 0.00004 0.00033 0.00005 0.00038 2.07103 R16 2.07262 0.00001 -0.00036 0.00002 -0.00035 2.07227 R17 2.61922 0.00000 0.00034 -0.00027 0.00007 2.61929 R18 1.90579 -0.00001 -0.00007 -0.00001 -0.00008 1.90571 R19 2.30313 0.00014 -0.00023 0.00022 -0.00002 2.30312 R20 2.85000 -0.00003 0.00030 -0.00007 0.00024 2.85023 R21 2.06368 0.00002 -0.00005 0.00003 -0.00001 2.06366 R22 2.06410 0.00002 0.00003 0.00004 0.00007 2.06417 R23 2.05329 -0.00001 -0.00000 -0.00001 -0.00002 2.05328 A1 2.05330 0.00002 0.00026 0.00001 0.00027 2.05357 A2 1.93476 -0.00000 -0.00007 0.00010 0.00002 1.93479 A3 1.87815 0.00002 0.00068 -0.00008 0.00060 1.87875 A4 1.93564 0.00002 -0.00001 0.00027 0.00026 1.93590 A5 1.86170 -0.00006 -0.00027 -0.00035 -0.00062 1.86108 A6 1.77666 0.00000 -0.00070 0.00002 -0.00069 1.77597 A7 2.12084 -0.00003 0.00025 -0.00015 0.00010 2.12094 A8 2.06199 0.00008 -0.00051 0.00049 -0.00002 2.06196 A9 2.10018 -0.00005 0.00027 -0.00034 -0.00007 2.10011 A10 2.07085 0.00002 -0.00055 0.00020 -0.00035 2.07050 A11 2.15352 0.00005 0.00075 -0.00005 0.00071 2.15423 A12 2.05876 -0.00006 -0.00021 -0.00015 -0.00036 2.05840 A13 2.10874 -0.00000 0.00019 -0.00008 0.00011 2.10884 A14 2.10399 0.00001 -0.00019 0.00013 -0.00005 2.10393 A15 2.07046 -0.00000 -0.00000 -0.00005 -0.00005 2.07041 A16 2.12000 -0.00000 0.00014 -0.00005 0.00008 2.12008 A17 2.06263 0.00002 -0.00034 0.00017 -0.00017 2.06246 A18 2.10055 -0.00002 0.00021 -0.00011 0.00009 2.10064 A19 2.09218 0.00001 -0.00028 0.00008 -0.00020 2.09198 A20 2.06732 0.00001 0.00014 0.00001 0.00015 2.06748 A21 2.12354 -0.00002 0.00014 -0.00008 0.00006 2.12360 A22 1.95033 0.00002 0.00009 0.00004 0.00013 1.95046 A23 1.92816 0.00001 -0.00058 0.00002 -0.00056 1.92760 A24 1.92606 0.00004 0.00015 0.00027 0.00042 1.92648 A25 1.90106 -0.00003 -0.00103 -0.00013 -0.00116 1.89990 A26 1.89315 -0.00003 0.00148 -0.00022 0.00126 1.89441 A27 1.86257 -0.00002 -0.00010 0.00002 -0.00008 1.86249 A28 2.23132 0.00003 0.00103 0.00003 0.00106 2.23238 A29 2.03850 -0.00006 0.00017 -0.00028 -0.00012 2.03838 A30 2.01246 0.00003 -0.00141 0.00031 -0.00110 2.01136 A31 2.13999 0.00000 0.00032 -0.00004 0.00028 2.14027 A32 1.98752 0.00015 -0.00089 0.00054 -0.00036 1.98716 A33 2.15567 -0.00015 0.00058 -0.00050 0.00008 2.15575 A34 1.93017 0.00005 -0.00019 0.00035 0.00015 1.93033 A35 1.92825 0.00002 -0.00058 0.00011 -0.00047 1.92778 A36 1.90183 -0.00008 0.00057 -0.00038 0.00020 1.90203 A37 1.88312 -0.00002 0.00021 -0.00009 0.00012 1.88324 A38 1.91091 0.00000 0.00015 -0.00001 0.00014 1.91104 A39 1.90941 0.00001 -0.00016 0.00002 -0.00014 1.90928 D1 0.03354 0.00002 -0.00121 -0.00010 -0.00131 0.03223 D2 -3.12864 0.00002 -0.00093 -0.00014 -0.00107 -3.12970 D3 -2.21954 -0.00003 -0.00136 -0.00060 -0.00195 -2.22149 D4 0.90147 -0.00003 -0.00108 -0.00064 -0.00171 0.89976 D5 2.13484 -0.00004 -0.00085 -0.00062 -0.00147 2.13336 D6 -1.02733 -0.00004 -0.00057 -0.00066 -0.00123 -1.02857 D7 -0.02183 -0.00001 0.00124 0.00003 0.00127 -0.02056 D8 3.13754 -0.00001 0.00067 -0.00010 0.00057 3.13811 D9 2.23083 0.00002 0.00135 0.00045 0.00180 2.23263 D10 -0.89298 0.00002 0.00079 0.00031 0.00110 -0.89188 D11 -2.13170 0.00000 0.00039 0.00041 0.00080 -2.13090 D12 1.02767 0.00000 -0.00017 0.00027 0.00010 1.02778 D13 -0.02988 -0.00001 -0.00127 0.00029 -0.00098 -0.03086 D14 3.12292 -0.00001 -0.00008 -0.00012 -0.00020 3.12272 D15 3.13274 -0.00001 -0.00155 0.00032 -0.00123 3.13151 D16 0.00235 -0.00001 -0.00036 -0.00009 -0.00045 0.00191 D17 0.01480 -0.00000 0.00385 -0.00043 0.00342 0.01822 D18 -3.12476 -0.00001 0.00418 -0.00130 0.00289 -3.12187 D19 -3.13739 -0.00001 0.00273 -0.00004 0.00269 -3.13470 D20 0.00624 -0.00001 0.00306 -0.00091 0.00215 0.00839 D21 -0.17104 0.00004 0.01871 0.00148 0.02019 -0.15085 D22 3.01876 0.00003 0.02454 -0.00036 0.02418 3.04294 D23 2.98168 0.00004 0.01989 0.00107 0.02097 3.00265 D24 -0.11170 0.00003 0.02573 -0.00077 0.02496 -0.08674 D25 -0.00381 0.00001 -0.00393 0.00039 -0.00354 -0.00735 D26 3.13605 0.00001 -0.00192 0.00025 -0.00166 3.13439 D27 3.13579 0.00001 -0.00426 0.00124 -0.00302 3.13277 D28 -0.00754 0.00001 -0.00225 0.00110 -0.00114 -0.00868 D29 -3.10581 0.00000 -0.01093 0.00043 -0.01050 -3.11632 D30 -0.98627 -0.00002 -0.01259 0.00031 -0.01228 -0.99855 D31 1.06933 -0.00001 -0.01298 0.00050 -0.01247 1.05685 D32 0.03777 -0.00000 -0.01061 -0.00042 -0.01102 0.02675 D33 2.15731 -0.00002 -0.01226 -0.00054 -0.01280 2.14451 D34 -2.07027 -0.00001 -0.01265 -0.00034 -0.01299 -2.08327 D35 0.00787 -0.00000 0.00130 -0.00018 0.00111 0.00899 D36 3.13110 -0.00000 0.00188 -0.00004 0.00184 3.13293 D37 -3.13195 -0.00000 -0.00076 -0.00005 -0.00081 -3.13276 D38 -0.00873 0.00000 -0.00017 0.00009 -0.00008 -0.00881 D39 0.02316 0.00000 0.00389 -0.00074 0.00315 0.02630 D40 -3.11505 -0.00001 0.00366 -0.00083 0.00283 -3.11222 D41 3.11715 0.00001 -0.00184 0.00106 -0.00077 3.11638 D42 -0.02106 0.00000 -0.00206 0.00098 -0.00108 -0.02214 D43 -1.01347 -0.00000 0.00456 0.00020 0.00475 -1.00872 D44 1.07022 0.00002 0.00432 0.00037 0.00470 1.07492 D45 -3.11473 0.00000 0.00413 0.00023 0.00437 -3.11037 D46 2.13154 -0.00001 0.00433 0.00011 0.00444 2.13598 D47 -2.06795 0.00002 0.00409 0.00029 0.00438 -2.06357 D48 0.03028 -0.00000 0.00391 0.00014 0.00405 0.03433 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.065213 0.001800 NO RMS Displacement 0.012690 0.001200 NO Predicted change in Energy=-2.021634D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010248 -0.002807 -0.014548 2 6 0 -0.005852 0.010064 1.448782 3 6 0 1.153734 0.013900 2.177630 4 6 0 2.408753 -0.033980 1.476384 5 6 0 2.448668 -0.061982 0.060811 6 6 0 1.313355 -0.053290 -0.679367 7 1 0 1.340173 -0.066628 -1.760500 8 1 0 3.415714 -0.090915 -0.422138 9 6 0 3.688516 -0.056940 2.223341 10 1 0 4.544528 -0.067451 1.554993 11 1 0 3.763482 0.816376 2.881205 12 1 0 3.738555 -0.942608 2.868022 13 7 0 1.184926 0.047974 3.569461 14 6 0 0.125148 0.246937 4.440361 15 8 0 -1.021669 0.397506 4.056291 16 6 0 0.525336 0.263110 5.894490 17 1 0 1.022141 -0.670516 6.166675 18 1 0 1.220439 1.082715 6.089999 19 1 0 -0.364603 0.391516 6.504492 20 1 0 2.089563 -0.040996 4.006163 21 1 0 -0.961515 0.035867 1.946428 22 1 0 -0.603369 0.809090 -0.418249 23 35 0 -1.012213 -1.632624 -0.623186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463475 0.000000 3 C 2.472546 1.369626 0.000000 4 C 2.824300 2.415164 1.438440 0.000000 5 C 2.440301 2.820695 2.482646 1.416412 0.000000 6 C 1.463769 2.504663 2.862241 2.418166 1.355314 7 H 2.195705 3.480970 3.943362 3.408862 2.132125 8 H 3.430902 3.900981 3.447656 2.149790 1.081321 9 C 4.305895 3.775287 2.536184 1.481981 2.492746 10 H 4.798680 4.552280 3.448446 2.137484 2.573954 11 H 4.810739 4.112160 2.819534 2.128831 3.233399 12 H 4.805487 4.116117 2.841276 2.128529 3.212435 13 N 3.771945 2.432421 1.392598 2.425993 3.730919 14 C 4.463382 3.003800 2.496447 3.752189 4.967356 15 O 4.218629 2.825083 2.899810 4.313918 5.312082 16 C 5.937404 4.484476 3.777836 4.811984 6.151154 17 H 6.298991 4.876318 4.049472 4.932211 6.299751 18 H 6.317311 4.918869 4.056285 4.893317 6.258593 19 H 6.541704 5.082757 4.601052 5.757988 7.045650 20 H 4.526713 3.306596 2.054830 2.549847 3.961717 21 H 2.188891 1.077780 2.127961 3.403605 3.898009 22 H 1.094842 2.116901 3.233934 3.656949 3.209859 23 Br 2.017962 2.829176 3.904733 4.320516 3.861666 6 7 8 9 10 6 C 0.000000 7 H 1.081547 0.000000 8 H 2.118371 2.469751 0.000000 9 C 3.750615 4.624477 2.659724 0.000000 10 H 3.928491 4.610898 2.276800 1.086073 0.000000 11 H 4.408754 5.310136 3.443283 1.095941 1.774830 12 H 4.388217 5.286094 3.413906 1.096597 1.771873 13 N 4.251975 5.333453 4.574775 2.844470 3.918971 14 C 5.264369 6.326553 5.880974 4.207744 5.287259 15 O 5.299246 6.295138 6.323388 5.074650 6.120067 16 C 6.628475 7.705294 6.955531 4.856488 5.924053 17 H 6.879976 7.956502 7.034031 4.799575 5.834253 18 H 6.864653 7.935090 6.971698 4.726655 5.739228 19 H 7.390618 8.451405 7.905805 5.912457 6.986255 20 H 4.749405 5.815208 4.622880 2.394862 3.469264 21 H 3.475310 4.364583 4.978585 4.659194 5.520906 22 H 2.117950 2.519102 4.118623 5.113539 5.582370 23 Br 2.811711 3.046235 4.692954 5.716848 6.170219 11 12 13 14 15 11 H 0.000000 12 H 1.759210 0.000000 13 N 2.777245 2.827418 0.000000 14 C 3.999088 4.116307 1.386067 0.000000 15 O 4.945093 5.086022 2.286534 1.218757 0.000000 16 C 4.457755 4.575811 2.426335 1.508279 2.406297 17 H 4.529914 4.281829 2.699675 2.150925 3.125948 18 H 4.102971 4.563331 2.724896 2.149301 3.103631 19 H 5.509066 5.642669 3.336685 2.126358 2.534850 20 H 2.191489 2.197145 1.008460 2.032328 3.142381 21 H 4.879406 4.888498 2.691021 2.728569 2.141477 22 H 5.473193 5.720169 4.436117 4.944981 4.512857 23 Br 6.409807 5.935861 5.022960 5.519587 5.100884 16 17 18 19 20 16 C 0.000000 17 H 1.092043 0.000000 18 H 1.092311 1.766075 0.000000 19 H 1.086546 1.779071 1.778178 0.000000 20 H 2.470843 2.490682 2.521998 3.528689 0.000000 21 H 4.224875 4.716392 4.798541 4.610721 3.682051 22 H 6.436051 6.942100 6.764499 6.939433 5.248805 23 Br 6.959739 7.153074 7.577906 7.437765 5.795271 21 22 23 21 H 0.000000 22 H 2.513531 0.000000 23 Br 3.064204 2.484173 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 -1.360083 0.105869 0.834011 2 6 0 -0.013392 -0.380162 0.530772 3 6 0 0.980183 0.470379 0.124246 4 6 0 0.669010 1.865069 -0.040442 5 6 0 -0.631248 2.355858 0.232828 6 6 0 -1.625098 1.533443 0.648485 7 1 0 -2.616971 1.905967 0.865646 8 1 0 -0.815986 3.413093 0.100994 9 6 0 1.705218 2.818526 -0.502458 10 1 0 1.324024 3.834284 -0.552285 11 1 0 2.571180 2.797718 0.168931 12 1 0 2.070062 2.533825 -1.496620 13 7 0 2.279945 0.054668 -0.153481 14 6 0 2.842862 -1.191041 0.075683 15 8 0 2.212658 -2.119524 0.551216 16 6 0 4.297334 -1.283958 -0.312626 17 1 0 4.429783 -1.036784 -1.368050 18 1 0 4.894609 -0.582371 0.274043 19 1 0 4.647705 -2.296217 -0.130540 20 1 0 2.908397 0.748020 -0.529385 21 1 0 0.187177 -1.431926 0.653956 22 1 0 -1.679379 -0.225107 1.827582 23 35 0 -2.650577 -0.881454 -0.362647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0012788 0.3973121 0.3000830 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 950.8039412965 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= 1.23D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.50D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385007/Gau-130898.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000057 0.000177 -0.000017 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= 10944300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 982. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1280 1121. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 982. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 981 849. Error on total polarization charges = 0.01443 SCF Done: E(RB3LYP) = -3053.64964312 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 0.000088036 0.000057554 0.000026059 2 6 -0.000240660 0.000030204 -0.000214098 3 6 0.000223565 -0.000133781 -0.000368297 4 6 -0.000160852 0.000057227 0.000080933 5 6 0.000079936 -0.000023064 0.000076700 6 6 -0.000119542 -0.000007040 -0.000004611 7 1 0.000006305 0.000008126 -0.000020043 8 1 0.000001823 -0.000016432 -0.000041628 9 6 -0.000076732 -0.000009691 0.000002172 10 1 0.000040427 -0.000002835 -0.000003905 11 1 0.000013044 0.000035282 -0.000002813 12 1 0.000060350 -0.000007130 -0.000001483 13 7 0.000003320 0.000125911 0.000369837 14 6 0.000202205 -0.000026163 0.000080980 15 8 -0.000142673 0.000004374 0.000035309 16 6 -0.000068534 -0.000033236 -0.000064612 17 1 0.000029175 -0.000008417 0.000052016 18 1 0.000019761 0.000009036 0.000018220 19 1 -0.000017426 -0.000011717 -0.000048668 20 1 0.000036627 -0.000041521 -0.000080189 21 1 0.000031921 0.000015780 0.000093632 22 1 -0.000038321 -0.000000945 0.000015507 23 35 0.000028245 -0.000021522 -0.000001018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369837 RMS 0.000097816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349795 RMS 0.000057010 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= -1.30D-06 DEPred=-2.02D-06 R= 6.43D-01 TightC=F SS= 1.41D+00 RLast= 5.62D-02 DXNew= 3.2650D-01 1.6867D-01 Trust test= 6.43D-01 RLast= 5.62D-02 DXMaxT set to 1.94D-01 ITU= 1 1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00091 0.00394 0.00689 0.01096 0.01487 Eigenvalues --- 0.01596 0.01668 0.01731 0.01851 0.01942 Eigenvalues --- 0.01994 0.02112 0.02287 0.03515 0.04027 Eigenvalues --- 0.07157 0.07162 0.07396 0.07470 0.07626 Eigenvalues --- 0.11897 0.12801 0.15903 0.15991 0.15998 Eigenvalues --- 0.16000 0.16008 0.16015 0.16072 0.16204 Eigenvalues --- 0.16422 0.17228 0.18081 0.21019 0.22464 Eigenvalues --- 0.22913 0.23117 0.24880 0.25335 0.28908 Eigenvalues --- 0.32926 0.33897 0.33964 0.34143 0.34259 Eigenvalues --- 0.34388 0.34482 0.34727 0.35180 0.35231 Eigenvalues --- 0.35572 0.35705 0.35805 0.36070 0.36522 Eigenvalues --- 0.40560 0.42318 0.44713 0.46903 0.48182 Eigenvalues --- 0.52921 0.67699 0.92056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.42915330D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.72288 -1.18379 -0.54072 1.00163 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00388230 RMS(Int)= 0.00000990 Iteration 2 RMS(Cart)= 0.00001152 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76557 -0.00004 -0.00014 -0.00004 -0.00018 2.76539 R2 2.76612 -0.00003 -0.00009 0.00001 -0.00008 2.76604 R3 2.06895 0.00001 -0.00013 -0.00000 -0.00013 2.06882 R4 3.81339 0.00000 0.00069 0.00008 0.00078 3.81417 R5 2.58822 0.00017 0.00011 0.00007 0.00018 2.58839 R6 2.03671 0.00001 0.00002 0.00002 0.00004 2.03675 R7 2.71826 -0.00014 0.00001 -0.00017 -0.00016 2.71810 R8 2.63163 0.00035 0.00033 0.00029 0.00061 2.63224 R9 2.67663 -0.00001 -0.00010 0.00001 -0.00009 2.67654 R10 2.80054 0.00004 0.00002 0.00003 0.00005 2.80059 R11 2.56117 0.00008 0.00012 0.00004 0.00016 2.56133 R12 2.04340 0.00002 0.00003 0.00001 0.00004 2.04345 R13 2.04383 0.00002 0.00003 0.00001 0.00004 2.04387 R14 2.05238 0.00003 0.00003 0.00003 0.00006 2.05244 R15 2.07103 0.00003 0.00017 0.00001 0.00018 2.07121 R16 2.07227 0.00001 -0.00008 0.00001 -0.00007 2.07220 R17 2.61929 0.00004 -0.00022 -0.00006 -0.00027 2.61901 R18 1.90571 -0.00000 -0.00002 0.00001 -0.00000 1.90571 R19 2.30312 0.00013 0.00019 0.00008 0.00028 2.30339 R20 2.85023 -0.00007 -0.00002 -0.00006 -0.00008 2.85015 R21 2.06366 0.00003 0.00004 0.00001 0.00005 2.06371 R22 2.06417 0.00002 0.00005 0.00001 0.00006 2.06423 R23 2.05328 -0.00001 -0.00003 -0.00000 -0.00003 2.05325 A1 2.05357 0.00001 0.00010 -0.00001 0.00008 2.05365 A2 1.93479 -0.00001 0.00051 0.00000 0.00052 1.93530 A3 1.87875 0.00001 -0.00020 -0.00009 -0.00029 1.87847 A4 1.93590 0.00003 0.00077 0.00016 0.00093 1.93683 A5 1.86108 -0.00005 -0.00104 -0.00018 -0.00122 1.85986 A6 1.77597 0.00002 -0.00034 0.00011 -0.00023 1.77575 A7 2.12094 -0.00005 -0.00013 -0.00009 -0.00022 2.12072 A8 2.06196 0.00012 0.00040 0.00027 0.00067 2.06263 A9 2.10011 -0.00007 -0.00026 -0.00018 -0.00045 2.09966 A10 2.07050 0.00004 0.00010 0.00013 0.00024 2.07074 A11 2.15423 0.00003 0.00020 -0.00004 0.00016 2.15439 A12 2.05840 -0.00007 -0.00030 -0.00009 -0.00039 2.05801 A13 2.10884 0.00000 -0.00005 -0.00002 -0.00007 2.10878 A14 2.10393 0.00001 0.00002 0.00005 0.00008 2.10401 A15 2.07041 -0.00002 0.00002 -0.00003 -0.00001 2.07040 A16 2.12008 -0.00001 -0.00004 -0.00006 -0.00009 2.11999 A17 2.06246 0.00004 0.00011 0.00010 0.00021 2.06267 A18 2.10064 -0.00002 -0.00008 -0.00004 -0.00012 2.10053 A19 2.09198 0.00001 0.00002 0.00006 0.00008 2.09206 A20 2.06748 0.00001 0.00008 -0.00002 0.00006 2.06754 A21 2.12360 -0.00002 -0.00009 -0.00004 -0.00013 2.12346 A22 1.95046 0.00002 0.00010 -0.00004 0.00006 1.95052 A23 1.92760 -0.00001 -0.00022 -0.00010 -0.00032 1.92728 A24 1.92648 0.00007 0.00043 0.00024 0.00067 1.92715 A25 1.89990 -0.00002 -0.00044 -0.00002 -0.00046 1.89944 A26 1.89441 -0.00005 0.00019 -0.00017 0.00002 1.89443 A27 1.86249 -0.00001 -0.00007 0.00008 0.00001 1.86250 A28 2.23238 0.00001 0.00020 0.00003 0.00023 2.23260 A29 2.03838 -0.00009 -0.00029 -0.00024 -0.00052 2.03786 A30 2.01136 0.00008 0.00006 0.00029 0.00035 2.01172 A31 2.14027 0.00000 0.00003 -0.00002 0.00002 2.14029 A32 1.98716 0.00016 0.00042 0.00024 0.00066 1.98782 A33 2.15575 -0.00017 -0.00046 -0.00022 -0.00068 2.15507 A34 1.93033 0.00009 0.00034 0.00026 0.00060 1.93093 A35 1.92778 0.00002 0.00003 0.00002 0.00005 1.92783 A36 1.90203 -0.00011 -0.00039 -0.00022 -0.00061 1.90142 A37 1.88324 -0.00003 -0.00000 -0.00006 -0.00006 1.88318 A38 1.91104 0.00000 0.00004 -0.00000 0.00004 1.91108 A39 1.90928 0.00002 -0.00002 0.00000 -0.00001 1.90926 D1 0.03223 0.00001 -0.00077 -0.00027 -0.00104 0.03119 D2 -3.12970 0.00001 -0.00062 -0.00007 -0.00070 -3.13040 D3 -2.22149 -0.00002 -0.00248 -0.00050 -0.00298 -2.22447 D4 0.89976 -0.00002 -0.00233 -0.00030 -0.00263 0.89713 D5 2.13336 -0.00004 -0.00223 -0.00058 -0.00281 2.13055 D6 -1.02857 -0.00004 -0.00208 -0.00039 -0.00247 -1.03104 D7 -0.02056 -0.00001 0.00087 -0.00004 0.00083 -0.01973 D8 3.13811 -0.00001 0.00040 -0.00013 0.00027 3.13838 D9 2.23263 0.00000 0.00246 0.00012 0.00258 2.23521 D10 -0.89188 0.00000 0.00199 0.00003 0.00202 -0.88986 D11 -2.13090 0.00001 0.00188 0.00023 0.00211 -2.12879 D12 1.02778 0.00001 0.00141 0.00014 0.00155 1.02933 D13 -0.03086 0.00000 0.00009 0.00076 0.00085 -0.03002 D14 3.12272 -0.00000 0.00003 0.00036 0.00039 3.12311 D15 3.13151 -0.00000 -0.00007 0.00055 0.00048 3.13199 D16 0.00191 -0.00001 -0.00013 0.00015 0.00002 0.00193 D17 0.01822 -0.00002 0.00053 -0.00098 -0.00045 0.01777 D18 -3.12187 -0.00002 0.00011 -0.00045 -0.00034 -3.12221 D19 -3.13470 -0.00001 0.00059 -0.00060 -0.00001 -3.13471 D20 0.00839 -0.00001 0.00017 -0.00007 0.00010 0.00849 D21 -0.15085 0.00004 0.00589 0.00164 0.00753 -0.14333 D22 3.04294 -0.00001 0.00648 -0.00037 0.00611 3.04906 D23 3.00265 0.00003 0.00582 0.00124 0.00706 3.00971 D24 -0.08674 -0.00001 0.00642 -0.00076 0.00565 -0.08109 D25 -0.00735 0.00002 -0.00043 0.00071 0.00028 -0.00707 D26 3.13439 0.00002 -0.00012 0.00068 0.00056 3.13495 D27 3.13277 0.00002 -0.00002 0.00018 0.00017 3.13293 D28 -0.00868 0.00002 0.00030 0.00015 0.00045 -0.00823 D29 -3.11632 0.00000 -0.00311 0.00002 -0.00308 -3.11940 D30 -0.99855 -0.00002 -0.00375 -0.00010 -0.00385 -1.00240 D31 1.05685 0.00001 -0.00371 0.00009 -0.00362 1.05324 D32 0.02675 0.00001 -0.00352 0.00054 -0.00297 0.02377 D33 2.14451 -0.00001 -0.00416 0.00043 -0.00374 2.14078 D34 -2.08327 0.00001 -0.00412 0.00061 -0.00351 -2.08677 D35 0.00899 -0.00001 -0.00029 -0.00019 -0.00048 0.00850 D36 3.13293 -0.00001 0.00020 -0.00010 0.00010 3.13303 D37 -3.13276 -0.00000 -0.00061 -0.00016 -0.00077 -3.13352 D38 -0.00881 -0.00000 -0.00012 -0.00007 -0.00019 -0.00900 D39 0.02630 -0.00001 0.00064 -0.00097 -0.00033 0.02597 D40 -3.11222 -0.00003 0.00044 -0.00092 -0.00048 -3.11270 D41 3.11638 0.00003 0.00005 0.00099 0.00104 3.11742 D42 -0.02214 0.00001 -0.00015 0.00105 0.00089 -0.02125 D43 -1.00872 -0.00001 0.00142 0.00016 0.00158 -1.00714 D44 1.07492 0.00003 0.00166 0.00026 0.00192 1.07684 D45 -3.11037 0.00000 0.00141 0.00014 0.00155 -3.10882 D46 2.13598 -0.00002 0.00122 0.00021 0.00143 2.13740 D47 -2.06357 0.00002 0.00145 0.00031 0.00177 -2.06180 D48 0.03433 -0.00001 0.00121 0.00019 0.00139 0.03573 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.017737 0.001800 NO RMS Displacement 0.003883 0.001200 NO Predicted change in Energy=-5.486187D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010277 -0.000620 -0.014810 2 6 0 -0.005974 0.013632 1.448411 3 6 0 1.153765 0.015800 2.177198 4 6 0 2.408735 -0.034180 1.476184 5 6 0 2.448699 -0.063083 0.060678 6 6 0 1.313314 -0.052990 -0.679525 7 1 0 1.340225 -0.067104 -1.760665 8 1 0 3.415642 -0.094136 -0.422398 9 6 0 3.688449 -0.058551 2.223238 10 1 0 4.544493 -0.073704 1.554973 11 1 0 3.766029 0.817204 2.877705 12 1 0 3.736308 -0.941796 2.871338 13 7 0 1.185378 0.050649 3.569327 14 6 0 0.125170 0.243886 4.440763 15 8 0 -1.022838 0.388120 4.057356 16 6 0 0.525171 0.262394 5.894871 17 1 0 1.028531 -0.667641 6.167410 18 1 0 1.214303 1.086972 6.090787 19 1 0 -0.366021 0.384467 6.504320 20 1 0 2.090789 -0.034273 4.005226 21 1 0 -0.961338 0.041489 1.946565 22 1 0 -0.603917 0.810083 -0.419843 23 35 0 -1.011132 -1.632304 -0.621568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463380 0.000000 3 C 2.472395 1.369720 0.000000 4 C 2.824321 2.415342 1.438356 0.000000 5 C 2.440389 2.820834 2.482486 1.416365 0.000000 6 C 1.463726 2.504610 2.862002 2.418136 1.355396 7 H 2.195721 3.480939 3.943147 3.408810 2.132140 8 H 3.430945 3.901153 3.447619 2.149900 1.081345 9 C 4.305945 3.775491 2.536192 1.482010 2.492723 10 H 4.798820 4.552553 3.448509 2.137577 2.573983 11 H 4.810525 4.112982 2.820794 2.128700 3.232013 12 H 4.806139 4.116095 2.840483 2.129008 3.214014 13 N 3.772205 2.432894 1.392923 2.425911 3.730889 14 C 4.463755 3.004061 2.496749 3.752428 4.967712 15 O 4.219121 2.825040 2.900210 4.314682 5.313058 16 C 5.937897 4.484976 3.778496 4.812543 6.151724 17 H 6.300921 4.878862 4.050255 4.930907 6.298774 18 H 6.317504 4.918617 4.057986 4.896755 6.261676 19 H 6.541326 5.082260 4.601048 5.758184 7.045812 20 H 4.526627 3.306964 2.054800 2.548949 3.960857 21 H 2.189247 1.077801 2.127796 3.403583 3.898186 22 H 1.094772 2.117131 3.234959 3.658384 3.211197 23 Br 2.018372 2.829180 3.903347 4.318571 3.859837 6 7 8 9 10 6 C 0.000000 7 H 1.081567 0.000000 8 H 2.118393 2.469625 0.000000 9 C 3.750644 4.624469 2.659902 0.000000 10 H 3.928604 4.610947 2.276998 1.086103 0.000000 11 H 4.407599 5.308578 3.441510 1.096035 1.774639 12 H 4.389704 5.287888 3.416146 1.096561 1.771882 13 N 4.252041 5.333541 4.574813 2.844160 3.918768 14 C 5.264709 6.326988 5.881479 4.207831 5.287633 15 O 5.300021 6.296083 6.324624 5.075405 6.121305 16 C 6.628976 7.705849 6.956280 4.856977 5.924747 17 H 6.880365 7.956895 7.032267 4.796108 5.830037 18 H 6.866327 7.936816 6.975851 4.731972 5.745516 19 H 7.390477 8.451341 7.906292 5.912923 6.987067 20 H 4.748863 5.814630 4.621977 2.393447 3.467846 21 H 3.475531 4.364921 4.978789 4.659086 5.520941 22 H 2.118515 2.519315 4.120010 5.115156 5.584542 23 Br 2.810808 3.045697 4.690625 5.714515 6.166971 11 12 13 14 15 11 H 0.000000 12 H 1.759263 0.000000 13 N 2.779516 2.824779 0.000000 14 C 4.003460 4.112086 1.385923 0.000000 15 O 4.950650 5.081809 2.286543 1.218904 0.000000 16 C 4.462540 4.572004 2.426698 1.508236 2.405951 17 H 4.529992 4.274495 2.700107 2.151338 3.126512 18 H 4.111931 4.565223 2.726273 2.149322 3.102908 19 H 5.514838 5.637963 3.336534 2.125864 2.533585 20 H 2.191517 2.194774 1.008459 2.032418 3.142580 21 H 4.880241 4.887733 2.691065 2.728092 2.139947 22 H 5.474514 5.721758 4.437544 4.947488 4.516510 23 Br 6.408297 5.934255 5.022010 5.517106 5.096526 16 17 18 19 20 16 C 0.000000 17 H 1.092069 0.000000 18 H 1.092344 1.766084 0.000000 19 H 1.086533 1.779105 1.778187 0.000000 20 H 2.471827 2.490902 2.524873 3.529409 0.000000 21 H 4.224646 4.719956 4.795939 4.609248 3.682296 22 H 6.438200 6.945536 6.765420 6.941309 5.249344 23 Br 6.958023 7.154091 7.576459 7.433828 5.795070 21 22 23 21 H 0.000000 22 H 2.513638 0.000000 23 Br 3.065839 2.484305 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 -1.360498 0.106066 0.836067 2 6 0 -0.013263 -0.379454 0.534883 3 6 0 0.979621 0.471243 0.126682 4 6 0 0.667540 1.865309 -0.040810 5 6 0 -0.633190 2.355577 0.230905 6 6 0 -1.626492 1.533077 0.647970 7 1 0 -2.618789 1.905266 0.863863 8 1 0 -0.819053 3.412321 0.096541 9 6 0 1.703191 2.818710 -0.504282 10 1 0 1.320401 3.833638 -0.559162 11 1 0 2.567197 2.802469 0.169903 12 1 0 2.071701 2.530885 -1.496150 13 7 0 2.280254 0.056355 -0.149827 14 6 0 2.842426 -1.190383 0.074645 15 8 0 2.211001 -2.121122 0.544491 16 6 0 4.297636 -1.282713 -0.310861 17 1 0 4.433461 -1.029459 -1.364440 18 1 0 4.894501 -0.585621 0.281616 19 1 0 4.645782 -2.296617 -0.133811 20 1 0 2.909122 0.751343 -0.521989 21 1 0 0.188820 -1.430672 0.660413 22 1 0 -1.681703 -0.224851 1.828965 23 35 0 -2.648658 -0.882252 -0.362974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0010226 0.3975982 0.3002155 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 950.8742105451 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= 1.22D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.46D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385007/Gau-130898.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000020 0.000072 -0.000179 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= 10944300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1562 1165. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1155 917. Error on total polarization charges = 0.01443 SCF Done: E(RB3LYP) = -3053.64964446 A.U. after 10 cycles NFock= 10 Conv=0.22D-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 0.000029748 0.000017326 0.000001501 2 6 -0.000123654 0.000018817 -0.000106294 3 6 0.000122600 -0.000090659 -0.000134985 4 6 -0.000103551 -0.000005228 0.000043614 5 6 0.000035836 -0.000005058 0.000021765 6 6 -0.000037150 0.000005660 -0.000000517 7 1 -0.000003516 0.000002699 -0.000004889 8 1 -0.000008159 -0.000002567 -0.000019689 9 6 -0.000023700 0.000025563 0.000007757 10 1 0.000016596 0.000002083 -0.000007938 11 1 0.000005097 0.000011898 -0.000009131 12 1 0.000028276 -0.000002848 -0.000017254 13 7 0.000029973 0.000114672 0.000131376 14 6 0.000000585 -0.000028602 0.000061196 15 8 -0.000011614 -0.000002243 0.000033045 16 6 -0.000008502 -0.000029721 -0.000049870 17 1 0.000020468 0.000000933 0.000021061 18 1 0.000014965 0.000000630 0.000003476 19 1 -0.000006904 -0.000009171 -0.000015707 20 1 0.000005787 -0.000034137 -0.000031329 21 1 0.000021055 0.000011280 0.000047859 22 1 -0.000016487 0.000007303 0.000016409 23 35 0.000012249 -0.000008630 0.000008545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134985 RMS 0.000044540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138808 RMS 0.000024200 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= -1.34D-06 DEPred=-5.49D-07 R= 2.44D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 3.2650D-01 5.4243D-02 Trust test= 2.44D+00 RLast= 1.81D-02 DXMaxT set to 1.94D-01 ITU= 1 1 1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00075 0.00420 0.00690 0.01070 0.01424 Eigenvalues --- 0.01518 0.01597 0.01669 0.01757 0.01880 Eigenvalues --- 0.01961 0.02102 0.02282 0.03496 0.04027 Eigenvalues --- 0.07124 0.07169 0.07382 0.07461 0.07581 Eigenvalues --- 0.11914 0.12800 0.15202 0.15967 0.15995 Eigenvalues --- 0.16000 0.16001 0.16009 0.16027 0.16088 Eigenvalues --- 0.16295 0.16433 0.17338 0.21212 0.22477 Eigenvalues --- 0.22822 0.23210 0.24962 0.25136 0.29341 Eigenvalues --- 0.32358 0.33884 0.33952 0.34130 0.34233 Eigenvalues --- 0.34466 0.34494 0.34800 0.35162 0.35265 Eigenvalues --- 0.35463 0.35707 0.35797 0.36071 0.36582 Eigenvalues --- 0.39091 0.42356 0.44558 0.46777 0.47910 Eigenvalues --- 0.53066 0.58691 0.92244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.11913163D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.26787 -1.01625 -2.00000 2.98090 -1.23253 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00506381 RMS(Int)= 0.00001692 Iteration 2 RMS(Cart)= 0.00002193 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76539 -0.00002 -0.00012 -0.00002 -0.00014 2.76525 R2 2.76604 -0.00001 -0.00004 0.00001 -0.00003 2.76601 R3 2.06882 0.00001 0.00005 -0.00005 -0.00001 2.06881 R4 3.81417 -0.00000 -0.00013 0.00036 0.00023 3.81440 R5 2.58839 0.00008 0.00020 0.00003 0.00023 2.58862 R6 2.03675 0.00000 0.00005 -0.00002 0.00003 2.03678 R7 2.71810 -0.00007 -0.00027 0.00002 -0.00026 2.71784 R8 2.63224 0.00014 0.00075 -0.00030 0.00045 2.63269 R9 2.67654 -0.00000 0.00002 -0.00007 -0.00005 2.67650 R10 2.80059 0.00002 0.00010 -0.00000 0.00010 2.80069 R11 2.56133 0.00002 0.00012 -0.00004 0.00008 2.56141 R12 2.04345 0.00001 0.00004 -0.00002 0.00002 2.04346 R13 2.04387 0.00000 0.00004 -0.00003 0.00002 2.04388 R14 2.05244 0.00001 0.00006 -0.00001 0.00006 2.05249 R15 2.07121 0.00000 0.00010 0.00003 0.00013 2.07133 R16 2.07220 0.00000 -0.00001 -0.00010 -0.00011 2.07209 R17 2.61901 0.00004 -0.00029 0.00022 -0.00007 2.61894 R18 1.90571 -0.00001 -0.00001 -0.00002 -0.00003 1.90568 R19 2.30339 0.00001 0.00028 -0.00017 0.00011 2.30350 R20 2.85015 -0.00005 -0.00010 -0.00010 -0.00020 2.84995 R21 2.06371 0.00001 0.00004 -0.00002 0.00001 2.06373 R22 2.06423 0.00001 0.00006 0.00001 0.00007 2.06430 R23 2.05325 0.00000 -0.00001 0.00001 0.00001 2.05326 A1 2.05365 0.00001 0.00001 0.00006 0.00007 2.05372 A2 1.93530 -0.00001 -0.00013 0.00007 -0.00007 1.93524 A3 1.87847 -0.00000 0.00005 -0.00006 -0.00001 1.87845 A4 1.93683 0.00001 0.00022 0.00014 0.00036 1.93720 A5 1.85986 -0.00002 -0.00030 -0.00021 -0.00052 1.85935 A6 1.77575 0.00001 0.00016 -0.00003 0.00013 1.77588 A7 2.12072 -0.00002 -0.00021 0.00004 -0.00017 2.12056 A8 2.06263 0.00006 0.00076 -0.00002 0.00074 2.06337 A9 2.09966 -0.00004 -0.00055 -0.00002 -0.00057 2.09909 A10 2.07074 0.00001 0.00028 -0.00013 0.00015 2.07089 A11 2.15439 0.00002 -0.00003 0.00023 0.00020 2.15459 A12 2.05801 -0.00002 -0.00024 -0.00010 -0.00034 2.05766 A13 2.10878 0.00001 -0.00009 0.00010 0.00002 2.10880 A14 2.10401 0.00002 0.00021 -0.00007 0.00014 2.10415 A15 2.07040 -0.00003 -0.00013 -0.00003 -0.00016 2.07024 A16 2.11999 -0.00001 -0.00010 0.00001 -0.00008 2.11990 A17 2.06267 0.00002 0.00024 -0.00005 0.00019 2.06286 A18 2.10053 -0.00001 -0.00014 0.00004 -0.00010 2.10042 A19 2.09206 0.00000 0.00012 -0.00007 0.00004 2.09211 A20 2.06754 0.00000 -0.00001 0.00005 0.00004 2.06758 A21 2.12346 -0.00001 -0.00010 0.00002 -0.00008 2.12338 A22 1.95052 0.00001 -0.00001 0.00001 -0.00000 1.95052 A23 1.92728 -0.00000 -0.00014 -0.00013 -0.00027 1.92701 A24 1.92715 0.00002 0.00054 0.00002 0.00056 1.92771 A25 1.89944 -0.00001 -0.00026 -0.00018 -0.00044 1.89901 A26 1.89443 -0.00002 -0.00028 0.00025 -0.00002 1.89441 A27 1.86250 0.00000 0.00014 0.00002 0.00016 1.86266 A28 2.23260 0.00003 0.00024 0.00032 0.00056 2.23316 A29 2.03786 -0.00005 -0.00055 0.00004 -0.00051 2.03735 A30 2.01172 0.00001 0.00046 -0.00032 0.00014 2.01185 A31 2.14029 0.00002 -0.00002 0.00016 0.00015 2.14044 A32 1.98782 0.00002 0.00068 -0.00047 0.00020 1.98802 A33 2.15507 -0.00005 -0.00066 0.00031 -0.00035 2.15472 A34 1.93093 0.00004 0.00064 0.00003 0.00067 1.93160 A35 1.92783 0.00000 0.00003 -0.00020 -0.00017 1.92766 A36 1.90142 -0.00004 -0.00051 0.00002 -0.00049 1.90093 A37 1.88318 -0.00001 -0.00017 0.00004 -0.00012 1.88305 A38 1.91108 0.00000 -0.00000 0.00009 0.00009 1.91117 A39 1.90926 0.00001 0.00000 0.00001 0.00002 1.90928 D1 0.03119 0.00000 -0.00040 -0.00048 -0.00088 0.03030 D2 -3.13040 0.00000 -0.00022 -0.00063 -0.00085 -3.13125 D3 -2.22447 -0.00001 -0.00061 -0.00080 -0.00141 -2.22588 D4 0.89713 -0.00001 -0.00043 -0.00095 -0.00137 0.89576 D5 2.13055 -0.00002 -0.00076 -0.00077 -0.00153 2.12903 D6 -1.03104 -0.00002 -0.00057 -0.00092 -0.00149 -1.03252 D7 -0.01973 -0.00001 -0.00012 0.00020 0.00007 -0.01966 D8 3.13838 -0.00001 -0.00035 0.00016 -0.00019 3.13819 D9 2.23521 -0.00000 -0.00008 0.00048 0.00040 2.23561 D10 -0.88986 -0.00000 -0.00031 0.00045 0.00014 -0.88973 D11 -2.12879 0.00001 0.00005 0.00040 0.00045 -2.12833 D12 1.02933 0.00001 -0.00018 0.00037 0.00019 1.02952 D13 -0.03002 0.00001 0.00103 0.00029 0.00132 -0.02869 D14 3.12311 -0.00000 0.00023 -0.00014 0.00009 3.12320 D15 3.13199 0.00001 0.00083 0.00044 0.00127 3.13326 D16 0.00193 -0.00000 0.00003 0.00001 0.00004 0.00196 D17 0.01777 -0.00001 -0.00119 0.00019 -0.00100 0.01676 D18 -3.12221 -0.00002 -0.00155 -0.00004 -0.00158 -3.12379 D19 -3.13471 -0.00000 -0.00044 0.00060 0.00017 -3.13455 D20 0.00849 -0.00001 -0.00079 0.00037 -0.00042 0.00808 D21 -0.14333 0.00003 0.00613 0.00544 0.01157 -0.13176 D22 3.04906 -0.00001 0.00194 0.00477 0.00672 3.05577 D23 3.00971 0.00002 0.00533 0.00501 0.01034 3.02006 D24 -0.08109 -0.00001 0.00115 0.00434 0.00549 -0.07560 D25 -0.00707 0.00001 0.00070 -0.00048 0.00022 -0.00685 D26 3.13495 0.00001 0.00082 -0.00025 0.00057 3.13552 D27 3.13293 0.00002 0.00105 -0.00026 0.00079 3.13373 D28 -0.00823 0.00001 0.00116 -0.00002 0.00114 -0.00709 D29 -3.11940 0.00001 -0.00051 -0.00160 -0.00211 -3.12151 D30 -1.00240 -0.00000 -0.00095 -0.00190 -0.00285 -1.00525 D31 1.05324 0.00001 -0.00053 -0.00194 -0.00247 1.05077 D32 0.02377 -0.00000 -0.00086 -0.00182 -0.00268 0.02109 D33 2.14078 -0.00001 -0.00129 -0.00213 -0.00342 2.13736 D34 -2.08677 0.00001 -0.00088 -0.00216 -0.00304 -2.08981 D35 0.00850 -0.00000 -0.00004 0.00027 0.00023 0.00874 D36 3.13303 -0.00000 0.00019 0.00031 0.00050 3.13354 D37 -3.13352 0.00000 -0.00016 0.00003 -0.00012 -3.13365 D38 -0.00900 0.00000 0.00008 0.00007 0.00015 -0.00885 D39 0.02597 -0.00002 -0.00170 -0.00042 -0.00212 0.02385 D40 -3.11270 -0.00002 -0.00173 -0.00017 -0.00189 -3.11459 D41 3.11742 0.00002 0.00240 0.00025 0.00265 3.12007 D42 -0.02125 0.00002 0.00238 0.00050 0.00288 -0.01837 D43 -1.00714 0.00000 0.00094 0.00101 0.00195 -1.00519 D44 1.07684 0.00001 0.00116 0.00096 0.00212 1.07896 D45 -3.10882 -0.00000 0.00087 0.00087 0.00173 -3.10708 D46 2.13740 -0.00000 0.00092 0.00127 0.00219 2.13959 D47 -2.06180 0.00001 0.00114 0.00122 0.00236 -2.05945 D48 0.03573 -0.00000 0.00084 0.00113 0.00197 0.03769 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.023234 0.001800 NO RMS Displacement 0.005065 0.001200 NO Predicted change in Energy=-4.864729D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010537 0.001657 -0.015303 2 6 0 -0.006038 0.018197 1.447816 3 6 0 1.153746 0.018192 2.176765 4 6 0 2.408651 -0.034744 1.476129 5 6 0 2.448870 -0.065537 0.060695 6 6 0 1.313569 -0.054280 -0.679699 7 1 0 1.340679 -0.070294 -1.760816 8 1 0 3.415769 -0.099340 -0.422305 9 6 0 3.688354 -0.059514 2.223295 10 1 0 4.544377 -0.079156 1.555070 11 1 0 3.768138 0.818944 2.873978 12 1 0 3.734478 -0.940111 2.875017 13 7 0 1.185629 0.054980 3.569076 14 6 0 0.124638 0.239890 4.441305 15 8 0 -1.024777 0.375825 4.058899 16 6 0 0.525198 0.260967 5.895115 17 1 0 1.037558 -0.664255 6.167297 18 1 0 1.206485 1.092041 6.091225 19 1 0 -0.367061 0.374333 6.504691 20 1 0 2.091698 -0.025860 4.004345 21 1 0 -0.961091 0.049488 1.946398 22 1 0 -0.602420 0.812626 -0.421669 23 35 0 -1.012930 -1.629732 -0.619785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463306 0.000000 3 C 2.472319 1.369841 0.000000 4 C 2.824296 2.415435 1.438220 0.000000 5 C 2.440443 2.820938 2.482359 1.416341 0.000000 6 C 1.463709 2.504583 2.861849 2.418094 1.355440 7 H 2.195739 3.480919 3.943009 3.408760 2.132138 8 H 3.430956 3.901273 3.447568 2.150003 1.081353 9 C 4.305972 3.775703 2.536225 1.482062 2.492628 10 H 4.798782 4.552719 3.448530 2.137646 2.573809 11 H 4.809935 4.113337 2.821765 2.128607 3.230686 12 H 4.807142 4.116639 2.840084 2.129412 3.215288 13 N 3.772460 2.433345 1.393162 2.425748 3.730822 14 C 4.464429 3.004530 2.497270 3.752919 4.968409 15 O 4.220308 2.825505 2.901084 4.315981 5.314758 16 C 5.938448 4.485490 3.778908 4.812720 6.152039 17 H 6.302599 4.881428 4.050134 4.927802 6.296099 18 H 6.317351 4.917785 4.059426 4.900404 6.265046 19 H 6.541543 5.082239 4.601156 5.758329 7.046136 20 H 4.526539 3.307307 2.054688 2.548021 3.959990 21 H 2.189662 1.077817 2.127577 3.403441 3.898326 22 H 1.094769 2.117018 3.235290 3.658718 3.211575 23 Br 2.018493 2.829218 3.902669 4.317877 3.859251 6 7 8 9 10 6 C 0.000000 7 H 1.081576 0.000000 8 H 2.118378 2.469505 0.000000 9 C 3.750600 4.624374 2.659903 0.000000 10 H 3.928476 4.610733 2.276878 1.086133 0.000000 11 H 4.406364 5.307035 3.439896 1.096103 1.774443 12 H 4.391070 5.289405 3.417719 1.096504 1.771846 13 N 4.252104 5.333618 4.574763 2.843917 3.918596 14 C 5.265432 6.327818 5.882288 4.208240 5.288311 15 O 5.301618 6.297895 6.326564 5.076668 6.123041 16 C 6.629411 7.706363 6.956653 4.857008 5.924987 17 H 6.879652 7.956108 7.028362 4.790364 5.823466 18 H 6.868110 7.938740 6.980430 4.737788 5.752384 19 H 7.390784 8.451786 7.906797 5.913118 6.987604 20 H 4.748321 5.814042 4.621016 2.392192 3.466615 21 H 3.475807 4.365310 4.978937 4.658958 5.520857 22 H 2.118754 2.519622 4.120379 5.115388 5.585006 23 Br 2.810380 3.045205 4.689826 5.714084 6.165869 11 12 13 14 15 11 H 0.000000 12 H 1.759377 0.000000 13 N 2.781394 2.822863 0.000000 14 C 4.008355 4.108115 1.385885 0.000000 15 O 4.957058 5.077772 2.286649 1.218961 0.000000 16 C 4.467132 4.567610 2.426739 1.508131 2.405682 17 H 4.527903 4.264808 2.699997 2.151732 3.127353 18 H 4.121569 4.567755 2.727118 2.149138 3.101910 19 H 5.520836 5.632488 3.336266 2.125419 2.532685 20 H 2.191318 2.193163 1.008442 2.032457 3.142728 21 H 4.880377 4.887741 2.691008 2.727566 2.138506 22 H 5.473857 5.722666 4.438152 4.950268 4.521578 23 Br 6.407886 5.935242 5.021800 5.513999 5.090431 16 17 18 19 20 16 C 0.000000 17 H 1.092077 0.000000 18 H 1.092381 1.766041 0.000000 19 H 1.086536 1.779172 1.778231 0.000000 20 H 2.472085 2.489402 2.527524 3.529501 0.000000 21 H 4.224470 4.724407 4.792171 4.608300 3.682437 22 H 6.440312 6.948754 6.765206 6.944203 5.248898 23 Br 6.955898 7.155497 7.574399 7.429104 5.796007 21 22 23 21 H 0.000000 22 H 2.513716 0.000000 23 Br 3.067208 2.484528 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 -1.361303 0.108013 0.836985 2 6 0 -0.013452 -0.377736 0.539309 3 6 0 0.979435 0.472375 0.129488 4 6 0 0.667194 1.865826 -0.041617 5 6 0 -0.634066 2.356310 0.227025 6 6 0 -1.627642 1.534387 0.644718 7 1 0 -2.620504 1.906693 0.857838 8 1 0 -0.820378 3.412579 0.089521 9 6 0 1.703328 2.818828 -0.504999 10 1 0 1.319520 3.833125 -0.564814 11 1 0 2.564658 2.806373 0.172789 12 1 0 2.076165 2.528188 -1.494363 13 7 0 2.281005 0.057687 -0.144097 14 6 0 2.841077 -1.191203 0.073327 15 8 0 2.207425 -2.124497 0.535186 16 6 0 4.297162 -1.282876 -0.308603 17 1 0 4.437335 -1.020793 -1.359458 18 1 0 4.893426 -0.592152 0.291950 19 1 0 4.642480 -2.299022 -0.139007 20 1 0 2.910975 0.753854 -0.512123 21 1 0 0.189813 -1.428303 0.668474 22 1 0 -1.684151 -0.220890 1.830016 23 35 0 -2.647033 -0.883172 -0.362498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0004346 0.3979523 0.3002865 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 950.9196538895 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= 1.22D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.42D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385007/Gau-130898.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000064 0.000099 -0.000004 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 3.11D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1697 1310. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1565 1162. Error on total polarization charges = 0.01442 SCF Done: E(RB3LYP) = -3053.64964454 A.U. after 10 cycles NFock= 10 Conv=0.26D-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 -0.000011349 0.000019120 0.000001276 2 6 0.000012822 0.000000855 0.000017868 3 6 -0.000019743 -0.000025192 0.000054892 4 6 0.000010968 0.000007670 -0.000014052 5 6 -0.000012784 -0.000008004 -0.000011215 6 6 0.000005593 0.000004804 -0.000001568 7 1 -0.000012359 0.000003203 0.000002140 8 1 -0.000008577 0.000007820 -0.000002570 9 6 0.000011432 0.000028970 -0.000008846 10 1 -0.000006408 0.000005342 -0.000009307 11 1 -0.000003683 -0.000007921 -0.000004265 12 1 -0.000001177 -0.000003417 -0.000010147 13 7 0.000017225 0.000044456 -0.000059525 14 6 -0.000039408 -0.000024301 0.000002045 15 8 0.000035535 -0.000006007 0.000005215 16 6 0.000015797 -0.000010190 0.000010803 17 1 0.000009613 -0.000003219 -0.000005597 18 1 0.000005001 -0.000004239 -0.000001481 19 1 0.000013713 -0.000007413 0.000013934 20 1 -0.000004677 -0.000015480 0.000008018 21 1 -0.000003228 0.000005219 -0.000000465 22 1 -0.000007522 -0.000007395 0.000006842 23 35 -0.000006783 -0.000004680 0.000006005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059525 RMS 0.000016388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043382 RMS 0.000007962 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= -8.22D-08 DEPred=-4.86D-07 R= 1.69D-01 Trust test= 1.69D-01 RLast= 2.09D-02 DXMaxT set to 1.94D-01 ITU= 0 1 1 1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00075 0.00417 0.00670 0.00809 0.01164 Eigenvalues --- 0.01527 0.01597 0.01669 0.01763 0.01877 Eigenvalues --- 0.01961 0.02117 0.02284 0.03492 0.04040 Eigenvalues --- 0.07069 0.07169 0.07406 0.07463 0.07575 Eigenvalues --- 0.11902 0.12789 0.15881 0.15945 0.15997 Eigenvalues --- 0.16000 0.16003 0.16019 0.16021 0.16153 Eigenvalues --- 0.16416 0.16785 0.17450 0.21671 0.22643 Eigenvalues --- 0.22776 0.23285 0.24937 0.25518 0.29488 Eigenvalues --- 0.31997 0.33896 0.33965 0.34150 0.34270 Eigenvalues --- 0.34445 0.34494 0.34857 0.35180 0.35223 Eigenvalues --- 0.35475 0.35706 0.35814 0.36070 0.36753 Eigenvalues --- 0.39829 0.42378 0.44744 0.46836 0.48159 Eigenvalues --- 0.53219 0.60804 0.92934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.23210856D-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: 1.35734 -0.35082 -0.04024 0.03371 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00156997 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76525 0.00000 -0.00004 0.00002 -0.00003 2.76522 R2 2.76601 0.00000 -0.00001 0.00001 0.00000 2.76601 R3 2.06881 -0.00001 0.00000 -0.00002 -0.00002 2.06879 R4 3.81440 0.00000 0.00006 0.00003 0.00009 3.81449 R5 2.58862 -0.00001 0.00008 -0.00005 0.00003 2.58866 R6 2.03678 -0.00000 0.00001 -0.00001 0.00000 2.03678 R7 2.71784 0.00002 -0.00011 0.00012 0.00001 2.71785 R8 2.63269 -0.00004 0.00018 -0.00019 -0.00001 2.63268 R9 2.67650 0.00000 -0.00001 0.00000 -0.00001 2.67649 R10 2.80069 -0.00000 0.00004 -0.00003 0.00001 2.80070 R11 2.56141 -0.00001 0.00003 -0.00003 0.00000 2.56141 R12 2.04346 -0.00000 0.00001 -0.00001 -0.00000 2.04346 R13 2.04388 -0.00000 0.00001 -0.00001 -0.00000 2.04388 R14 2.05249 -0.00000 0.00002 -0.00002 0.00000 2.05250 R15 2.07133 -0.00001 0.00003 -0.00002 0.00001 2.07134 R16 2.07209 0.00000 -0.00003 0.00001 -0.00001 2.07208 R17 2.61894 0.00001 -0.00003 0.00006 0.00003 2.61897 R18 1.90568 -0.00000 -0.00001 -0.00000 -0.00001 1.90567 R19 2.30350 -0.00003 0.00004 -0.00005 -0.00001 2.30349 R20 2.84995 0.00001 -0.00008 0.00008 0.00000 2.84996 R21 2.06373 -0.00000 0.00001 -0.00001 -0.00001 2.06372 R22 2.06430 -0.00000 0.00002 -0.00001 0.00001 2.06431 R23 2.05326 0.00000 0.00000 0.00000 0.00001 2.05326 A1 2.05372 0.00000 0.00002 0.00001 0.00003 2.05375 A2 1.93524 0.00000 -0.00002 0.00004 0.00002 1.93526 A3 1.87845 -0.00001 -0.00003 -0.00002 -0.00005 1.87841 A4 1.93720 -0.00000 0.00013 -0.00003 0.00010 1.93729 A5 1.85935 0.00000 -0.00017 0.00005 -0.00012 1.85923 A6 1.77588 0.00000 0.00007 -0.00006 0.00000 1.77589 A7 2.12056 0.00000 -0.00006 0.00006 -0.00001 2.12055 A8 2.06337 -0.00001 0.00027 -0.00019 0.00008 2.06345 A9 2.09909 0.00000 -0.00020 0.00013 -0.00008 2.09901 A10 2.07089 -0.00001 0.00007 -0.00008 -0.00001 2.07087 A11 2.15459 -0.00001 0.00005 0.00000 0.00005 2.15464 A12 2.05766 0.00002 -0.00011 0.00008 -0.00004 2.05763 A13 2.10880 0.00000 0.00000 0.00002 0.00002 2.10882 A14 2.10415 0.00000 0.00005 -0.00004 0.00002 2.10417 A15 2.07024 -0.00000 -0.00006 0.00002 -0.00004 2.07020 A16 2.11990 0.00000 -0.00003 0.00003 -0.00001 2.11989 A17 2.06286 -0.00000 0.00007 -0.00006 0.00001 2.06287 A18 2.10042 0.00000 -0.00004 0.00003 -0.00001 2.10042 A19 2.09211 -0.00000 0.00002 -0.00003 -0.00001 2.09210 A20 2.06758 -0.00000 0.00001 -0.00000 0.00001 2.06759 A21 2.12338 0.00000 -0.00003 0.00003 0.00000 2.12339 A22 1.95052 -0.00000 -0.00000 0.00000 -0.00000 1.95052 A23 1.92701 0.00000 -0.00008 0.00005 -0.00003 1.92698 A24 1.92771 -0.00001 0.00019 -0.00016 0.00003 1.92775 A25 1.89901 0.00000 -0.00012 0.00007 -0.00005 1.89896 A26 1.89441 0.00000 -0.00005 0.00008 0.00003 1.89444 A27 1.86266 0.00000 0.00006 -0.00004 0.00002 1.86268 A28 2.23316 -0.00000 0.00016 0.00000 0.00017 2.23333 A29 2.03735 0.00001 -0.00018 0.00015 -0.00004 2.03731 A30 2.01185 -0.00001 0.00009 -0.00014 -0.00006 2.01180 A31 2.14044 -0.00001 0.00004 -0.00002 0.00002 2.14046 A32 1.98802 -0.00001 0.00009 -0.00010 -0.00002 1.98801 A33 2.15472 0.00002 -0.00013 0.00012 -0.00001 2.15472 A34 1.93160 -0.00001 0.00024 -0.00015 0.00008 1.93168 A35 1.92766 -0.00001 -0.00004 -0.00005 -0.00010 1.92757 A36 1.90093 0.00002 -0.00019 0.00021 0.00002 1.90095 A37 1.88305 0.00000 -0.00005 0.00004 -0.00001 1.88305 A38 1.91117 -0.00000 0.00003 -0.00001 0.00002 1.91119 A39 1.90928 -0.00000 0.00001 -0.00004 -0.00002 1.90926 D1 0.03030 -0.00000 -0.00028 -0.00005 -0.00032 0.02998 D2 -3.13125 -0.00000 -0.00027 0.00005 -0.00022 -3.13146 D3 -2.22588 -0.00000 -0.00046 -0.00005 -0.00051 -2.22639 D4 0.89576 -0.00000 -0.00045 0.00005 -0.00040 0.89536 D5 2.12903 -0.00000 -0.00051 0.00002 -0.00050 2.12853 D6 -1.03252 -0.00000 -0.00051 0.00011 -0.00039 -1.03292 D7 -0.01966 -0.00000 -0.00001 -0.00003 -0.00004 -0.01970 D8 3.13819 -0.00000 -0.00009 -0.00005 -0.00013 3.13806 D9 2.23561 0.00000 0.00010 0.00001 0.00011 2.23571 D10 -0.88973 0.00000 0.00002 -0.00001 0.00002 -0.88971 D11 -2.12833 0.00000 0.00015 -0.00005 0.00010 -2.12824 D12 1.02952 0.00000 0.00007 -0.00007 0.00000 1.02952 D13 -0.02869 0.00001 0.00051 0.00008 0.00059 -0.02810 D14 3.12320 0.00000 0.00004 0.00029 0.00033 3.12353 D15 3.13326 0.00001 0.00050 -0.00002 0.00048 3.13374 D16 0.00196 0.00000 0.00003 0.00020 0.00023 0.00219 D17 0.01676 -0.00001 -0.00048 -0.00004 -0.00052 0.01625 D18 -3.12379 -0.00000 -0.00067 0.00029 -0.00038 -3.12417 D19 -3.13455 -0.00001 -0.00003 -0.00024 -0.00028 -3.13482 D20 0.00808 -0.00000 -0.00022 0.00009 -0.00013 0.00794 D21 -0.13176 0.00001 0.00350 0.00009 0.00359 -0.12817 D22 3.05577 -0.00001 0.00162 -0.00008 0.00154 3.05732 D23 3.02006 0.00001 0.00304 0.00030 0.00334 3.02339 D24 -0.07560 -0.00001 0.00116 0.00013 0.00129 -0.07431 D25 -0.00685 0.00000 0.00020 -0.00003 0.00017 -0.00668 D26 3.13552 0.00000 0.00026 -0.00000 0.00026 3.13578 D27 3.13373 0.00000 0.00039 -0.00036 0.00003 3.13375 D28 -0.00709 0.00000 0.00045 -0.00033 0.00012 -0.00697 D29 -3.12151 -0.00000 -0.00042 -0.00001 -0.00043 -3.12195 D30 -1.00525 0.00001 -0.00063 0.00011 -0.00052 -1.00576 D31 1.05077 0.00000 -0.00048 -0.00001 -0.00049 1.05028 D32 0.02109 0.00000 -0.00061 0.00031 -0.00029 0.02080 D33 2.13736 0.00001 -0.00081 0.00044 -0.00038 2.13698 D34 -2.08981 0.00001 -0.00067 0.00032 -0.00035 -2.09016 D35 0.00874 0.00000 0.00004 0.00007 0.00011 0.00884 D36 3.13354 0.00000 0.00012 0.00008 0.00020 3.13374 D37 -3.13365 0.00000 -0.00002 0.00003 0.00001 -3.13364 D38 -0.00885 0.00000 0.00005 0.00005 0.00011 -0.00874 D39 0.02385 -0.00001 -0.00087 -0.00020 -0.00106 0.02278 D40 -3.11459 -0.00001 -0.00078 -0.00019 -0.00096 -3.11555 D41 3.12007 0.00001 0.00098 -0.00002 0.00096 3.12103 D42 -0.01837 0.00001 0.00107 -0.00001 0.00106 -0.01731 D43 -1.00519 0.00000 0.00055 0.00010 0.00065 -1.00454 D44 1.07896 -0.00000 0.00061 0.00002 0.00063 1.07960 D45 -3.10708 -0.00000 0.00048 0.00007 0.00056 -3.10653 D46 2.13959 0.00000 0.00064 0.00011 0.00075 2.14034 D47 -2.05945 -0.00000 0.00071 0.00003 0.00074 -2.05871 D48 0.03769 0.00000 0.00058 0.00009 0.00066 0.03836 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.006587 0.001800 NO RMS Displacement 0.001570 0.001200 NO Predicted change in Energy=-6.147719D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010654 0.002296 -0.015432 2 6 0 -0.005982 0.019901 1.447660 3 6 0 1.153780 0.019295 2.176674 4 6 0 2.408677 -0.034615 1.476090 5 6 0 2.448935 -0.066372 0.060683 6 6 0 1.313666 -0.054961 -0.679757 7 1 0 1.340796 -0.071896 -1.760859 8 1 0 3.415825 -0.101138 -0.422265 9 6 0 3.688370 -0.059583 2.223274 10 1 0 4.544375 -0.080431 1.555061 11 1 0 3.768772 0.819474 2.873079 12 1 0 3.733898 -0.939566 2.875855 13 7 0 1.185699 0.056662 3.568962 14 6 0 0.124414 0.238897 4.441420 15 8 0 -1.025336 0.372584 4.059248 16 6 0 0.525149 0.260251 5.895180 17 1 0 1.040157 -0.663653 6.166825 18 1 0 1.204141 1.093144 6.091565 19 1 0 -0.367308 0.370848 6.504981 20 1 0 2.091858 -0.023330 4.004186 21 1 0 -0.960993 0.052376 1.946250 22 1 0 -0.601897 0.813240 -0.422430 23 35 0 -1.013592 -1.629106 -0.618711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463293 0.000000 3 C 2.472318 1.369858 0.000000 4 C 2.824273 2.415442 1.438225 0.000000 5 C 2.440436 2.820952 2.482375 1.416336 0.000000 6 C 1.463710 2.504592 2.861865 2.418086 1.355440 7 H 2.195745 3.480924 3.943026 3.408753 2.132139 8 H 3.430948 3.901287 3.447584 2.150005 1.081352 9 C 4.305953 3.775730 2.536245 1.482067 2.492598 10 H 4.798741 4.552730 3.448547 2.137648 2.573758 11 H 4.809858 4.113381 2.821959 2.128592 3.230521 12 H 4.807203 4.116677 2.839944 2.129434 3.215399 13 N 3.772476 2.433388 1.393156 2.425721 3.730808 14 C 4.464578 3.004590 2.497378 3.753112 4.968647 15 O 4.220594 2.825572 2.901284 4.316361 5.315240 16 C 5.938568 4.485566 3.778959 4.812794 6.152154 17 H 6.302672 4.881820 4.049770 4.926615 6.294948 18 H 6.317418 4.917529 4.059810 4.901567 6.266221 19 H 6.541749 5.082344 4.601255 5.758493 7.046373 20 H 4.526522 3.307360 2.054655 2.547896 3.959871 21 H 2.189704 1.077818 2.127547 3.403425 3.898343 22 H 1.094758 2.117011 3.235442 3.658796 3.211649 23 Br 2.018539 2.829203 3.902423 4.317699 3.859121 6 7 8 9 10 6 C 0.000000 7 H 1.081575 0.000000 8 H 2.118374 2.469501 0.000000 9 C 3.750577 4.624346 2.659866 0.000000 10 H 3.928427 4.610674 2.276812 1.086134 0.000000 11 H 4.406226 5.306882 3.439679 1.096108 1.774418 12 H 4.391176 5.289510 3.417855 1.096497 1.771858 13 N 4.252111 5.333627 4.574742 2.843897 3.918583 14 C 5.265655 6.328068 5.882554 4.208449 5.288581 15 O 5.302065 6.298396 6.327107 5.077066 6.123549 16 C 6.629549 7.706526 6.956776 4.857073 5.925105 17 H 6.879026 7.955422 7.026829 4.788478 5.821344 18 H 6.868838 7.939556 6.981965 4.739604 5.754503 19 H 7.391038 8.452086 7.907061 5.913274 6.987845 20 H 4.748253 5.813966 4.620867 2.392031 3.466455 21 H 3.475846 4.365356 4.978953 4.658955 5.520846 22 H 2.118813 2.519705 4.120458 5.115463 5.585090 23 Br 2.810301 3.045086 4.689671 5.713907 6.165604 11 12 13 14 15 11 H 0.000000 12 H 1.759388 0.000000 13 N 2.781798 2.822443 0.000000 14 C 4.009752 4.107085 1.385900 0.000000 15 O 4.958849 5.076660 2.286671 1.218956 0.000000 16 C 4.468436 4.566394 2.426740 1.508133 2.405675 17 H 4.527004 4.261789 2.699801 2.151791 3.127608 18 H 4.124425 4.568629 2.727299 2.149075 3.101626 19 H 5.522602 5.630953 3.336278 2.125438 2.532709 20 H 2.191292 2.192924 1.008436 2.032430 3.142719 21 H 4.880383 4.887752 2.691004 2.727412 2.138092 22 H 5.473862 5.722773 4.438369 4.951205 4.523153 23 Br 6.407742 5.935160 5.021484 5.512660 5.088241 16 17 18 19 20 16 C 0.000000 17 H 1.092073 0.000000 18 H 1.092386 1.766039 0.000000 19 H 1.086539 1.779185 1.778223 0.000000 20 H 2.472015 2.488593 2.528182 3.529426 0.000000 21 H 4.224439 4.725522 4.791100 4.608245 3.682491 22 H 6.441135 6.949520 6.765518 6.945485 5.248913 23 Br 6.954723 7.154962 7.573426 7.427280 5.795991 21 22 23 21 H 0.000000 22 H 2.513664 0.000000 23 Br 3.067437 2.484567 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 -1.361615 0.108786 0.837270 2 6 0 -0.013502 -0.377020 0.540942 3 6 0 0.979421 0.472822 0.130600 4 6 0 0.667111 1.866116 -0.041697 5 6 0 -0.634384 2.356641 0.225706 6 6 0 -1.628097 1.534928 0.643485 7 1 0 -2.621198 1.907235 0.855486 8 1 0 -0.820798 3.412747 0.087093 9 6 0 1.703371 2.818920 -0.505216 10 1 0 1.319337 3.833051 -0.566390 11 1 0 2.564102 2.807433 0.173358 12 1 0 2.077158 2.527358 -1.493942 13 7 0 2.281153 0.058106 -0.142141 14 6 0 2.840478 -1.191524 0.073031 15 8 0 2.206171 -2.125403 0.532789 16 6 0 4.296702 -1.283158 -0.308384 17 1 0 4.437688 -1.018399 -1.358456 18 1 0 4.893028 -0.594381 0.294350 19 1 0 4.641300 -2.299956 -0.141224 20 1 0 2.911464 0.754385 -0.509353 21 1 0 0.189990 -1.427383 0.671408 22 1 0 -1.685149 -0.219368 1.830314 23 35 0 -2.646322 -0.883580 -0.362411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0001442 0.3981025 0.3003276 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 950.9414580437 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= 1.21D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.41D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385007/Gau-130898.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000034 -0.000002 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= 10909947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1326 642. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1124 946. Error on total polarization charges = 0.01442 SCF Done: E(RB3LYP) = -3053.64964439 A.U. after 9 cycles NFock= 9 Conv=0.35D-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 -0.000014368 0.000019588 0.000001036 2 6 0.000028238 -0.000002258 0.000028192 3 6 -0.000033835 -0.000012752 0.000056052 4 6 0.000020273 -0.000013253 -0.000016035 5 6 -0.000017049 0.000002072 -0.000011787 6 6 0.000003883 0.000002211 -0.000001252 7 1 -0.000013103 0.000003989 0.000001933 8 1 -0.000007504 0.000010299 -0.000001670 9 6 0.000009781 0.000031107 -0.000009350 10 1 -0.000007132 0.000006359 -0.000008965 11 1 -0.000002514 -0.000008338 -0.000001296 12 1 -0.000003950 -0.000002429 -0.000009586 13 7 0.000010899 0.000025615 -0.000055113 14 6 -0.000028534 -0.000017867 -0.000004947 15 8 0.000027663 -0.000004658 0.000002635 16 6 0.000018871 -0.000007176 0.000012786 17 1 0.000010282 -0.000005502 -0.000005518 18 1 0.000006255 -0.000004746 -0.000001190 19 1 0.000014715 -0.000007727 0.000010813 20 1 0.000000556 -0.000007024 0.000008349 21 1 -0.000006313 0.000001639 -0.000004277 22 1 -0.000007610 -0.000006362 0.000004339 23 35 -0.000009505 -0.000002788 0.000004849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056052 RMS 0.000015781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049436 RMS 0.000007852 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= 1.52D-07 DEPred=-6.15D-08 R=-2.47D+00 Trust test=-2.47D+00 RLast= 6.20D-03 DXMaxT set to 9.71D-02 ITU= -1 0 1 1 1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00080 0.00409 0.00416 0.00717 0.01204 Eigenvalues --- 0.01559 0.01600 0.01678 0.01762 0.01877 Eigenvalues --- 0.02009 0.02118 0.02291 0.03457 0.04043 Eigenvalues --- 0.07075 0.07164 0.07388 0.07464 0.07590 Eigenvalues --- 0.11916 0.12790 0.15882 0.15973 0.15995 Eigenvalues --- 0.16001 0.16006 0.16010 0.16125 0.16172 Eigenvalues --- 0.16412 0.16611 0.17269 0.20976 0.22523 Eigenvalues --- 0.22771 0.23127 0.24916 0.25360 0.29263 Eigenvalues --- 0.32443 0.33914 0.33944 0.34114 0.34256 Eigenvalues --- 0.34467 0.34512 0.34768 0.35171 0.35250 Eigenvalues --- 0.35523 0.35709 0.35773 0.36068 0.36641 Eigenvalues --- 0.39249 0.42166 0.44854 0.46919 0.48320 Eigenvalues --- 0.53012 0.61788 0.92113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-8.65124792D-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: 2.09012 -1.19882 -0.06384 0.17254 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00074663 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76522 0.00000 0.00002 0.00000 0.00002 2.76524 R2 2.76601 0.00000 0.00002 0.00000 0.00002 2.76603 R3 2.06879 -0.00001 -0.00000 -0.00003 -0.00003 2.06876 R4 3.81449 0.00000 -0.00006 0.00015 0.00008 3.81457 R5 2.58866 -0.00002 -0.00002 -0.00001 -0.00004 2.58862 R6 2.03678 -0.00000 -0.00001 0.00000 -0.00000 2.03678 R7 2.71785 0.00002 0.00006 -0.00002 0.00005 2.71790 R8 2.63268 -0.00005 -0.00017 0.00004 -0.00013 2.63255 R9 2.67649 0.00000 0.00001 -0.00000 0.00001 2.67650 R10 2.80070 -0.00000 -0.00001 -0.00001 -0.00002 2.80068 R11 2.56141 -0.00001 -0.00004 0.00001 -0.00002 2.56139 R12 2.04346 -0.00000 -0.00001 0.00001 -0.00001 2.04345 R13 2.04388 -0.00000 -0.00001 0.00000 -0.00001 2.04387 R14 2.05250 -0.00000 -0.00001 0.00000 -0.00001 2.05248 R15 2.07134 -0.00001 -0.00003 -0.00001 -0.00005 2.07130 R16 2.07208 0.00000 0.00001 0.00002 0.00003 2.07211 R17 2.61897 -0.00000 0.00008 -0.00006 0.00002 2.61899 R18 1.90567 0.00000 -0.00001 0.00001 0.00001 1.90567 R19 2.30349 -0.00002 -0.00007 0.00003 -0.00004 2.30346 R20 2.84996 0.00001 0.00004 -0.00001 0.00003 2.84999 R21 2.06372 -0.00000 -0.00002 0.00001 -0.00001 2.06371 R22 2.06431 -0.00000 -0.00001 0.00000 -0.00000 2.06431 R23 2.05326 0.00000 0.00001 -0.00001 0.00000 2.05326 A1 2.05375 -0.00000 0.00001 -0.00001 -0.00000 2.05374 A2 1.93526 0.00000 -0.00006 0.00015 0.00009 1.93535 A3 1.87841 -0.00001 0.00000 -0.00012 -0.00012 1.87828 A4 1.93729 -0.00000 -0.00010 0.00014 0.00005 1.93734 A5 1.85923 0.00000 0.00014 -0.00016 -0.00002 1.85921 A6 1.77589 -0.00000 0.00003 -0.00004 -0.00001 1.77588 A7 2.12055 0.00001 0.00005 -0.00001 0.00004 2.12059 A8 2.06345 -0.00002 -0.00010 0.00000 -0.00010 2.06334 A9 2.09901 0.00001 0.00006 0.00001 0.00007 2.09908 A10 2.07087 -0.00001 -0.00007 0.00004 -0.00004 2.07084 A11 2.15464 -0.00000 0.00001 0.00003 0.00004 2.15468 A12 2.05763 0.00001 0.00007 -0.00006 0.00000 2.05763 A13 2.10882 -0.00000 0.00003 -0.00002 0.00002 2.10884 A14 2.10417 -0.00001 -0.00001 -0.00004 -0.00005 2.10412 A15 2.07020 0.00001 -0.00002 0.00005 0.00003 2.07023 A16 2.11989 0.00000 0.00002 -0.00001 0.00001 2.11990 A17 2.06287 -0.00000 -0.00004 0.00001 -0.00003 2.06284 A18 2.10042 0.00000 0.00002 -0.00000 0.00002 2.10044 A19 2.09210 -0.00000 -0.00003 0.00001 -0.00002 2.09208 A20 2.06759 -0.00000 -0.00000 -0.00001 -0.00001 2.06758 A21 2.12339 0.00000 0.00003 -0.00001 0.00003 2.12341 A22 1.95052 -0.00000 -0.00001 0.00001 -0.00000 1.95052 A23 1.92698 0.00001 0.00005 0.00006 0.00011 1.92709 A24 1.92775 -0.00001 -0.00014 -0.00005 -0.00019 1.92756 A25 1.89896 0.00000 0.00008 0.00006 0.00014 1.89910 A26 1.89444 0.00001 0.00003 -0.00006 -0.00003 1.89441 A27 1.86268 -0.00000 0.00000 -0.00003 -0.00003 1.86264 A28 2.23333 -0.00000 0.00008 -0.00001 0.00007 2.23339 A29 2.03731 0.00001 0.00011 -0.00004 0.00007 2.03738 A30 2.01180 -0.00001 -0.00014 0.00008 -0.00006 2.01174 A31 2.14046 -0.00000 0.00001 0.00001 0.00001 2.14047 A32 1.98801 -0.00002 -0.00015 0.00003 -0.00013 1.98788 A33 2.15472 0.00002 0.00015 -0.00004 0.00011 2.15483 A34 1.93168 -0.00001 -0.00009 0.00005 -0.00003 1.93165 A35 1.92757 -0.00001 -0.00009 -0.00000 -0.00009 1.92747 A36 1.90095 0.00001 0.00018 -0.00007 0.00011 1.90106 A37 1.88305 0.00000 0.00002 0.00000 0.00002 1.88307 A38 1.91119 -0.00000 0.00001 0.00001 0.00002 1.91121 A39 1.90926 -0.00000 -0.00003 0.00001 -0.00002 1.90924 D1 0.02998 -0.00000 -0.00008 -0.00013 -0.00021 0.02977 D2 -3.13146 -0.00000 -0.00003 -0.00019 -0.00021 -3.13168 D3 -2.22639 -0.00000 0.00012 -0.00048 -0.00037 -2.22675 D4 0.89536 -0.00000 0.00017 -0.00054 -0.00037 0.89498 D5 2.12853 0.00000 0.00011 -0.00044 -0.00033 2.12819 D6 -1.03292 0.00000 0.00016 -0.00050 -0.00034 -1.03325 D7 -0.01970 -0.00000 -0.00019 -0.00003 -0.00022 -0.01992 D8 3.13806 -0.00000 -0.00017 0.00004 -0.00013 3.13793 D9 2.23571 0.00000 -0.00037 0.00033 -0.00004 2.23567 D10 -0.88971 0.00000 -0.00035 0.00040 0.00005 -0.88966 D11 -2.12824 0.00000 -0.00031 0.00026 -0.00004 -2.12828 D12 1.02952 0.00000 -0.00028 0.00033 0.00005 1.02957 D13 -0.02810 0.00000 0.00035 0.00025 0.00060 -0.02750 D14 3.12353 -0.00000 0.00029 -0.00019 0.00010 3.12363 D15 3.13374 0.00000 0.00030 0.00030 0.00060 3.13435 D16 0.00219 0.00000 0.00024 -0.00014 0.00010 0.00229 D17 0.01625 -0.00000 -0.00038 -0.00021 -0.00059 0.01566 D18 -3.12417 -0.00000 -0.00018 -0.00058 -0.00076 -3.12493 D19 -3.13482 0.00000 -0.00032 0.00021 -0.00011 -3.13494 D20 0.00794 -0.00000 -0.00012 -0.00017 -0.00029 0.00766 D21 -0.12817 0.00001 0.00136 0.00027 0.00163 -0.12654 D22 3.05732 -0.00000 -0.00010 -0.00045 -0.00056 3.05676 D23 3.02339 0.00000 0.00129 -0.00016 0.00113 3.02452 D24 -0.07431 -0.00000 -0.00017 -0.00089 -0.00106 -0.07537 D25 -0.00668 -0.00000 0.00011 0.00005 0.00016 -0.00652 D26 3.13578 -0.00000 0.00013 -0.00003 0.00010 3.13588 D27 3.13375 0.00000 -0.00008 0.00042 0.00033 3.13409 D28 -0.00697 0.00000 -0.00007 0.00034 0.00027 -0.00670 D29 -3.12195 0.00000 0.00029 0.00082 0.00111 -3.12084 D30 -1.00576 0.00001 0.00041 0.00095 0.00136 -1.00440 D31 1.05028 0.00000 0.00036 0.00092 0.00127 1.05155 D32 0.02080 -0.00000 0.00048 0.00045 0.00094 0.02174 D33 2.13698 0.00001 0.00061 0.00058 0.00119 2.13817 D34 -2.09016 0.00000 0.00055 0.00055 0.00110 -2.08906 D35 0.00884 0.00000 0.00017 0.00007 0.00024 0.00908 D36 3.13374 0.00000 0.00015 -0.00001 0.00014 3.13388 D37 -3.13364 0.00000 0.00016 0.00015 0.00030 -3.13333 D38 -0.00874 0.00000 0.00013 0.00007 0.00021 -0.00854 D39 0.02278 -0.00001 -0.00087 -0.00052 -0.00139 0.02139 D40 -3.11555 -0.00000 -0.00076 -0.00046 -0.00122 -3.11677 D41 3.12103 0.00000 0.00058 0.00019 0.00077 3.12180 D42 -0.01731 0.00000 0.00069 0.00025 0.00094 -0.01636 D43 -1.00454 0.00000 0.00022 -0.00000 0.00022 -1.00432 D44 1.07960 -0.00000 0.00013 0.00003 0.00016 1.07976 D45 -3.10653 -0.00000 0.00015 -0.00000 0.00015 -3.10638 D46 2.14034 0.00000 0.00034 0.00006 0.00039 2.14074 D47 -2.05871 -0.00000 0.00024 0.00009 0.00034 -2.05837 D48 0.03836 0.00000 0.00027 0.00006 0.00032 0.03868 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003231 0.001800 NO RMS Displacement 0.000747 0.001200 YES Predicted change in Energy=-3.402375D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010721 0.002431 -0.015489 2 6 0 -0.005918 0.020741 1.447606 3 6 0 1.153793 0.019717 2.176664 4 6 0 2.408701 -0.034598 1.476079 5 6 0 2.448967 -0.067034 0.060683 6 6 0 1.313723 -0.055727 -0.679778 7 1 0 1.340840 -0.073309 -1.760866 8 1 0 3.415868 -0.102178 -0.422207 9 6 0 3.688366 -0.059057 2.223310 10 1 0 4.544408 -0.079183 1.555134 11 1 0 3.768211 0.819647 2.873621 12 1 0 3.734267 -0.939386 2.875425 13 7 0 1.185722 0.057607 3.568870 14 6 0 0.124330 0.239064 4.441378 15 8 0 -1.025394 0.372864 4.059229 16 6 0 0.525158 0.259635 5.895141 17 1 0 1.040600 -0.664224 6.166103 18 1 0 1.203822 1.092699 6.091921 19 1 0 -0.367236 0.369489 6.505169 20 1 0 2.091750 -0.023261 4.004211 21 1 0 -0.960962 0.054085 1.946070 22 1 0 -0.601560 0.813316 -0.422963 23 35 0 -1.014117 -1.629022 -0.617771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463304 0.000000 3 C 2.472337 1.369838 0.000000 4 C 2.824262 2.415421 1.438250 0.000000 5 C 2.440424 2.820943 2.482414 1.416340 0.000000 6 C 1.463720 2.504608 2.861910 2.418086 1.355429 7 H 2.195744 3.480933 3.943067 3.408759 2.132140 8 H 3.430946 3.901273 3.447604 2.149986 1.081349 9 C 4.305935 3.775688 2.536225 1.482057 2.492615 10 H 4.798732 4.552693 3.448528 2.137634 2.573792 11 H 4.809733 4.112885 2.821492 2.128644 3.230980 12 H 4.807203 4.116977 2.840245 2.129304 3.214929 13 N 3.772439 2.433336 1.393087 2.425686 3.730777 14 C 4.464590 3.004547 2.497366 3.753164 4.968714 15 O 4.220673 2.825579 2.901314 4.316445 5.315361 16 C 5.938548 4.485497 3.778864 4.812735 6.152126 17 H 6.302155 4.881454 4.049223 4.925896 6.294147 18 H 6.317645 4.917543 4.059930 4.901891 6.266674 19 H 6.541909 5.082433 4.601285 5.758547 7.046485 20 H 4.526514 3.307322 2.054638 2.547948 3.959916 21 H 2.189647 1.077816 2.127568 3.403438 3.898330 22 H 1.094741 2.117071 3.235603 3.658824 3.211642 23 Br 2.018583 2.829128 3.902184 4.317647 3.859152 6 7 8 9 10 6 C 0.000000 7 H 1.081571 0.000000 8 H 2.118376 2.469531 0.000000 9 C 3.750581 4.624363 2.659863 0.000000 10 H 3.928448 4.610720 2.276841 1.086127 0.000000 11 H 4.406522 5.307350 3.440405 1.096084 1.774482 12 H 4.390826 5.289024 3.417114 1.096512 1.771848 13 N 4.252086 5.333599 4.574688 2.843830 3.918496 14 C 5.265718 6.328135 5.882612 4.208450 5.288551 15 O 5.302202 6.298542 6.327222 5.077075 6.123523 16 C 6.629543 7.706532 6.956723 4.856932 5.924933 17 H 6.878295 7.954631 7.025924 4.787745 5.820650 18 H 6.869270 7.940064 6.982459 4.739794 5.754586 19 H 7.391204 8.452273 7.907141 5.913195 6.987732 20 H 4.748277 5.813990 4.620897 2.392085 3.466502 21 H 3.475821 4.365306 4.978935 4.658961 5.520841 22 H 2.118844 2.519723 4.120419 5.115394 5.584837 23 Br 2.810328 3.045116 4.689805 5.714007 6.166094 11 12 13 14 15 11 H 0.000000 12 H 1.759361 0.000000 13 N 2.780886 2.823109 0.000000 14 C 4.009090 4.107627 1.385911 0.000000 15 O 4.958219 5.077181 2.286673 1.218937 0.000000 16 C 4.467727 4.566697 2.426664 1.508149 2.405745 17 H 4.525723 4.261469 2.699578 2.151780 3.127747 18 H 4.124088 4.569285 2.727184 2.149020 3.101517 19 H 5.522020 5.631210 3.336286 2.125531 2.532945 20 H 2.190719 2.193469 1.008439 2.032405 3.142695 21 H 4.879704 4.888340 2.691049 2.727387 2.138039 22 H 5.473792 5.722824 4.438491 4.951615 4.523679 23 Br 6.407531 5.935079 5.021152 5.511877 5.087435 16 17 18 19 20 16 C 0.000000 17 H 1.092070 0.000000 18 H 1.092384 1.766047 0.000000 19 H 1.086540 1.779194 1.778210 0.000000 20 H 2.471812 2.487875 2.528303 3.529257 0.000000 21 H 4.224448 4.725558 4.790938 4.608403 3.682524 22 H 6.441622 6.949504 6.766178 6.946287 5.249157 23 Br 6.953734 7.153575 7.572779 7.426222 5.795481 21 22 23 21 H 0.000000 22 H 2.513547 0.000000 23 Br 3.067402 2.484586 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 -1.361808 0.109286 0.837357 2 6 0 -0.013571 -0.376607 0.541678 3 6 0 0.979370 0.472980 0.130913 4 6 0 0.667131 1.866267 -0.041776 5 6 0 -0.634465 2.356876 0.224999 6 6 0 -1.628320 1.535314 0.642703 7 1 0 -2.621534 1.907646 0.854104 8 1 0 -0.820787 3.412944 0.086006 9 6 0 1.703684 2.818961 -0.504841 10 1 0 1.320025 3.833267 -0.565345 11 1 0 2.564642 2.806630 0.173391 12 1 0 2.076992 2.527793 -1.493882 13 7 0 2.281110 0.058198 -0.141336 14 6 0 2.840079 -1.191729 0.073106 15 8 0 2.205715 -2.125488 0.532981 16 6 0 4.296098 -1.283583 -0.309103 17 1 0 4.436602 -1.018217 -1.359082 18 1 0 4.892847 -0.595291 0.293763 19 1 0 4.640588 -2.300544 -0.142711 20 1 0 2.911340 0.754108 -0.509397 21 1 0 0.189896 -1.426864 0.673010 22 1 0 -1.685746 -0.218420 1.830398 23 35 0 -2.645930 -0.883803 -0.362427 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9999600 0.3981871 0.3003586 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 950.9567422851 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= 1.21D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.40D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385007/Gau-130898.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000035 0.000014 0.000013 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= 10875648. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1335 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1482 26. Error on total polarization charges = 0.01442 SCF Done: E(RB3LYP) = -3053.64964434 A.U. after 8 cycles NFock= 8 Conv=0.52D-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 -0.000002517 0.000002443 0.000005976 2 6 0.000003873 -0.000002531 0.000005711 3 6 -0.000013062 0.000009969 0.000013394 4 6 0.000008992 0.000012804 -0.000010696 5 6 -0.000008212 -0.000003353 -0.000000886 6 6 -0.000011677 0.000004132 -0.000001105 7 1 -0.000011048 0.000006339 -0.000001028 8 1 -0.000006435 0.000007507 -0.000005468 9 6 -0.000000810 0.000009162 -0.000009910 10 1 -0.000001862 0.000006173 -0.000008136 11 1 0.000001814 -0.000001880 -0.000004631 12 1 0.000002705 -0.000001905 -0.000007751 13 7 0.000005032 -0.000011006 -0.000009889 14 6 0.000001835 -0.000005629 0.000002536 15 8 0.000008677 -0.000006539 0.000006833 16 6 0.000010295 -0.000005771 0.000006699 17 1 0.000011123 -0.000005961 -0.000001157 18 1 0.000008980 -0.000004242 0.000001889 19 1 0.000011651 -0.000008216 0.000005613 20 1 0.000000741 0.000000593 0.000000405 21 1 -0.000002898 -0.000001289 0.000003944 22 1 -0.000009920 -0.000001386 0.000004948 23 35 -0.000007278 0.000000588 0.000002707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013394 RMS 0.000006778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012679 RMS 0.000002249 Search for a local minimum. Step number 16 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 16 DE= 5.17D-08 DEPred=-3.40D-08 R=-1.52D+00 Trust test=-1.52D+00 RLast= 4.69D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 1 1 1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00076 0.00342 0.00420 0.00719 0.01300 Eigenvalues --- 0.01576 0.01638 0.01688 0.01753 0.01878 Eigenvalues --- 0.02024 0.02151 0.02295 0.03435 0.04035 Eigenvalues --- 0.07047 0.07104 0.07373 0.07462 0.07544 Eigenvalues --- 0.11903 0.12782 0.14303 0.15943 0.15984 Eigenvalues --- 0.15999 0.16004 0.16009 0.16024 0.16147 Eigenvalues --- 0.16349 0.16423 0.17234 0.20443 0.22423 Eigenvalues --- 0.22764 0.23122 0.24881 0.25124 0.29282 Eigenvalues --- 0.31811 0.33889 0.33930 0.34049 0.34240 Eigenvalues --- 0.34462 0.34506 0.34774 0.35157 0.35245 Eigenvalues --- 0.35452 0.35708 0.35754 0.36088 0.36675 Eigenvalues --- 0.38336 0.42136 0.44902 0.46887 0.48220 Eigenvalues --- 0.53066 0.58293 0.91642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.30265971D-09. 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 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.13438 0.00000 0.86562 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048881 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76524 0.00000 0.00000 -0.00000 0.00000 2.76524 R2 2.76603 -0.00000 -0.00002 0.00000 -0.00001 2.76602 R3 2.06876 -0.00000 0.00005 -0.00005 -0.00001 2.06876 R4 3.81457 0.00000 -0.00015 0.00017 0.00003 3.81459 R5 2.58862 -0.00000 0.00000 -0.00001 -0.00001 2.58861 R6 2.03678 0.00000 0.00000 0.00000 0.00000 2.03678 R7 2.71790 0.00001 -0.00005 0.00012 0.00007 2.71797 R8 2.63255 -0.00001 0.00012 -0.00017 -0.00005 2.63251 R9 2.67650 -0.00000 0.00000 -0.00001 -0.00000 2.67649 R10 2.80068 0.00000 0.00001 -0.00001 0.00000 2.80068 R11 2.56139 0.00000 0.00002 -0.00002 0.00000 2.56139 R12 2.04345 0.00000 0.00001 -0.00000 0.00000 2.04346 R13 2.04387 0.00000 0.00001 -0.00001 0.00000 2.04388 R14 2.05248 -0.00000 0.00001 -0.00001 -0.00000 2.05248 R15 2.07130 -0.00000 0.00003 -0.00004 -0.00001 2.07128 R16 2.07211 0.00000 -0.00001 0.00003 0.00002 2.07213 R17 2.61899 0.00000 -0.00004 0.00005 0.00001 2.61900 R18 1.90567 -0.00000 0.00000 -0.00001 -0.00001 1.90566 R19 2.30346 -0.00000 0.00004 -0.00005 -0.00001 2.30344 R20 2.84999 0.00000 -0.00003 0.00006 0.00003 2.85002 R21 2.06371 -0.00000 0.00001 -0.00001 -0.00000 2.06371 R22 2.06431 0.00000 -0.00001 0.00001 0.00001 2.06431 R23 2.05326 -0.00000 -0.00001 0.00000 -0.00000 2.05326 A1 2.05374 0.00000 -0.00002 0.00004 0.00001 2.05376 A2 1.93535 0.00000 -0.00009 0.00011 0.00002 1.93536 A3 1.87828 0.00000 0.00015 -0.00013 0.00001 1.87830 A4 1.93734 -0.00000 -0.00012 0.00013 0.00000 1.93734 A5 1.85921 -0.00000 0.00012 -0.00012 0.00000 1.85921 A6 1.77588 -0.00000 0.00001 -0.00006 -0.00005 1.77582 A7 2.12059 0.00000 -0.00003 0.00005 0.00002 2.12061 A8 2.06334 -0.00000 0.00002 -0.00006 -0.00005 2.06330 A9 2.09908 0.00000 0.00001 0.00002 0.00002 2.09910 A10 2.07084 -0.00000 0.00005 -0.00008 -0.00004 2.07080 A11 2.15468 0.00000 -0.00008 0.00011 0.00003 2.15471 A12 2.05763 0.00000 0.00003 -0.00002 0.00001 2.05764 A13 2.10884 -0.00000 -0.00003 0.00004 0.00000 2.10884 A14 2.10412 0.00000 0.00003 -0.00002 0.00001 2.10413 A15 2.07023 -0.00000 0.00001 -0.00002 -0.00001 2.07022 A16 2.11990 0.00000 -0.00000 0.00002 0.00002 2.11992 A17 2.06284 -0.00000 0.00002 -0.00004 -0.00002 2.06282 A18 2.10044 0.00000 -0.00002 0.00002 0.00001 2.10045 A19 2.09208 -0.00000 0.00002 -0.00004 -0.00002 2.09206 A20 2.06758 0.00000 0.00000 0.00001 0.00001 2.06758 A21 2.12341 0.00000 -0.00002 0.00003 0.00001 2.12342 A22 1.95052 0.00000 0.00000 0.00001 0.00001 1.95053 A23 1.92709 0.00001 -0.00007 0.00014 0.00007 1.92716 A24 1.92756 -0.00000 0.00013 -0.00020 -0.00006 1.92749 A25 1.89910 -0.00000 -0.00008 0.00008 0.00000 1.89910 A26 1.89441 -0.00000 0.00000 -0.00000 -0.00000 1.89441 A27 1.86264 -0.00000 0.00001 -0.00003 -0.00002 1.86263 A28 2.23339 0.00000 -0.00020 0.00024 0.00005 2.23344 A29 2.03738 0.00000 -0.00003 0.00006 0.00004 2.03742 A30 2.01174 -0.00000 0.00010 -0.00018 -0.00008 2.01166 A31 2.14047 -0.00000 -0.00003 0.00002 -0.00001 2.14046 A32 1.98788 0.00000 0.00012 -0.00014 -0.00002 1.98786 A33 2.15483 0.00000 -0.00009 0.00012 0.00003 2.15486 A34 1.93165 -0.00000 -0.00004 0.00004 -0.00000 1.93165 A35 1.92747 -0.00000 0.00016 -0.00020 -0.00003 1.92744 A36 1.90106 0.00000 -0.00011 0.00014 0.00003 1.90109 A37 1.88307 0.00000 -0.00001 0.00003 0.00001 1.88308 A38 1.91121 0.00000 -0.00003 0.00004 0.00001 1.91122 A39 1.90924 -0.00000 0.00004 -0.00005 -0.00001 1.90923 D1 0.02977 -0.00000 0.00046 -0.00052 -0.00006 0.02971 D2 -3.13168 0.00000 0.00037 -0.00039 -0.00001 -3.13169 D3 -2.22675 -0.00000 0.00076 -0.00085 -0.00009 -2.22685 D4 0.89498 -0.00000 0.00067 -0.00071 -0.00004 0.89494 D5 2.12819 0.00000 0.00072 -0.00076 -0.00004 2.12815 D6 -1.03325 0.00000 0.00063 -0.00063 0.00001 -1.03325 D7 -0.01992 0.00000 0.00022 -0.00024 -0.00002 -0.01994 D8 3.13793 -0.00000 0.00022 -0.00028 -0.00005 3.13788 D9 2.23567 0.00000 -0.00006 0.00007 0.00002 2.23569 D10 -0.88966 0.00000 -0.00006 0.00004 -0.00002 -0.88968 D11 -2.12828 -0.00000 -0.00005 0.00000 -0.00004 -2.12833 D12 1.02957 -0.00000 -0.00005 -0.00003 -0.00008 1.02949 D13 -0.02750 0.00000 -0.00103 0.00118 0.00015 -0.02735 D14 3.12363 0.00000 -0.00037 0.00065 0.00028 3.12391 D15 3.13435 0.00000 -0.00094 0.00104 0.00010 3.13445 D16 0.00229 0.00000 -0.00028 0.00051 0.00023 0.00252 D17 0.01566 -0.00000 0.00096 -0.00112 -0.00017 0.01549 D18 -3.12493 0.00000 0.00098 -0.00075 0.00024 -3.12469 D19 -3.13494 -0.00000 0.00033 -0.00062 -0.00029 -3.13522 D20 0.00766 0.00000 0.00036 -0.00024 0.00012 0.00778 D21 -0.12654 -0.00000 -0.00452 0.00531 0.00080 -0.12574 D22 3.05676 0.00000 -0.00085 0.00135 0.00050 3.05726 D23 3.02452 0.00000 -0.00387 0.00479 0.00092 3.02545 D24 -0.07537 0.00000 -0.00020 0.00082 0.00062 -0.07474 D25 -0.00652 0.00000 -0.00028 0.00037 0.00009 -0.00643 D26 3.13588 0.00000 -0.00031 0.00042 0.00011 3.13598 D27 3.13409 -0.00000 -0.00031 0.00000 -0.00031 3.13378 D28 -0.00670 -0.00000 -0.00034 0.00005 -0.00029 -0.00699 D29 -3.12084 -0.00000 -0.00058 0.00061 0.00002 -3.12081 D30 -1.00440 0.00000 -0.00073 0.00081 0.00008 -1.00432 D31 1.05155 0.00000 -0.00068 0.00074 0.00006 1.05162 D32 0.02174 0.00000 -0.00056 0.00098 0.00042 0.02216 D33 2.13817 0.00000 -0.00070 0.00118 0.00048 2.13865 D34 -2.08906 0.00000 -0.00065 0.00111 0.00046 -2.08860 D35 0.00908 -0.00000 -0.00030 0.00030 0.00000 0.00909 D36 3.13388 -0.00000 -0.00030 0.00034 0.00004 3.13392 D37 -3.13333 -0.00000 -0.00027 0.00026 -0.00002 -3.13335 D38 -0.00854 -0.00000 -0.00027 0.00029 0.00002 -0.00852 D39 0.02139 0.00000 0.00213 -0.00218 -0.00005 0.02134 D40 -3.11677 0.00000 0.00189 -0.00190 -0.00001 -3.11679 D41 3.12180 0.00000 -0.00150 0.00174 0.00025 3.12205 D42 -0.01636 0.00000 -0.00173 0.00202 0.00028 -0.01608 D43 -1.00432 -0.00000 -0.00075 0.00094 0.00019 -1.00413 D44 1.07976 -0.00000 -0.00069 0.00087 0.00018 1.07994 D45 -3.10638 -0.00000 -0.00061 0.00077 0.00016 -3.10622 D46 2.14074 0.00000 -0.00099 0.00121 0.00022 2.14096 D47 -2.05837 0.00000 -0.00093 0.00115 0.00021 -2.05816 D48 0.03868 0.00000 -0.00085 0.00105 0.00020 0.03888 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002202 0.001800 NO RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-2.565635D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010765 0.002580 -0.015528 2 6 0 -0.005889 0.021245 1.447563 3 6 0 1.153793 0.020178 2.176661 4 6 0 2.408727 -0.034350 1.476064 5 6 0 2.448985 -0.067150 0.060678 6 6 0 1.313752 -0.055901 -0.679802 7 1 0 1.340870 -0.073798 -1.760887 8 1 0 3.415894 -0.102545 -0.422181 9 6 0 3.688384 -0.059167 2.223296 10 1 0 4.544430 -0.079395 1.555132 11 1 0 3.768455 0.819383 2.873776 12 1 0 3.734052 -0.939632 2.875259 13 7 0 1.185709 0.058071 3.568843 14 6 0 0.124228 0.238709 4.441421 15 8 0 -1.025603 0.371698 4.059333 16 6 0 0.525159 0.259527 5.895169 17 1 0 1.041475 -0.663880 6.166006 18 1 0 1.203076 1.093209 6.091928 19 1 0 -0.367265 0.368530 6.505304 20 1 0 2.091755 -0.022381 4.004213 21 1 0 -0.960960 0.054841 1.945964 22 1 0 -0.601429 0.813418 -0.423218 23 35 0 -1.014306 -1.628874 -0.617455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463304 0.000000 3 C 2.472350 1.369835 0.000000 4 C 2.824257 2.415424 1.438287 0.000000 5 C 2.440407 2.820934 2.482445 1.416338 0.000000 6 C 1.463713 2.504613 2.861950 2.418097 1.355430 7 H 2.195744 3.480940 3.943110 3.408771 2.132149 8 H 3.430935 3.901264 3.447628 2.149969 1.081350 9 C 4.305929 3.775697 2.536262 1.482058 2.492607 10 H 4.798730 4.552703 3.448570 2.137641 2.573798 11 H 4.809935 4.113002 2.821552 2.128689 3.231170 12 H 4.807003 4.116888 2.840249 2.129265 3.214729 13 N 3.772437 2.433329 1.393062 2.425703 3.730785 14 C 4.464641 3.004565 2.497378 3.753244 4.968798 15 O 4.220758 2.825593 2.901342 4.316570 5.315504 16 C 5.938599 4.485531 3.778858 4.812762 6.152163 17 H 6.302213 4.881606 4.049126 4.925571 6.293822 18 H 6.317602 4.917401 4.059943 4.902161 6.266952 19 H 6.542024 5.082514 4.601317 5.758620 7.046579 20 H 4.526528 3.307337 2.054636 2.547970 3.959934 21 H 2.189619 1.077819 2.127581 3.403462 3.898321 22 H 1.094738 2.117080 3.235646 3.658828 3.211632 23 Br 2.018596 2.829150 3.902193 4.317694 3.859174 6 7 8 9 10 6 C 0.000000 7 H 1.081573 0.000000 8 H 2.118383 2.469551 0.000000 9 C 3.750582 4.624364 2.659827 0.000000 10 H 3.928456 4.610728 2.276817 1.086124 0.000000 11 H 4.406768 5.307639 3.440578 1.096077 1.774474 12 H 4.390591 5.288746 3.416877 1.096522 1.771851 13 N 4.252101 5.333618 4.574690 2.843874 3.918537 14 C 5.265804 6.328230 5.882698 4.208565 5.288671 15 O 5.302341 6.298700 6.327382 5.077239 6.123706 16 C 6.629602 7.706600 6.956749 4.856976 5.924975 17 H 6.878144 7.954462 7.025466 4.787146 5.820007 18 H 6.869427 7.940251 6.982836 4.740363 5.755186 19 H 7.391327 8.452413 7.907228 5.913274 6.987817 20 H 4.748306 5.814021 4.620901 2.392121 3.466534 21 H 3.475806 4.365285 4.978929 4.659003 5.520878 22 H 2.118837 2.519729 4.120421 5.115461 5.584877 23 Br 2.810335 3.045087 4.689827 5.713942 6.166082 11 12 13 14 15 11 H 0.000000 12 H 1.759352 0.000000 13 N 2.780879 2.823211 0.000000 14 C 4.009374 4.107576 1.385917 0.000000 15 O 4.958725 5.077001 2.286667 1.218929 0.000000 16 C 4.467799 4.566710 2.426666 1.508165 2.405772 17 H 4.524961 4.260872 2.699495 2.151790 3.127827 18 H 4.124640 4.570038 2.727228 2.149013 3.101456 19 H 5.522268 5.631103 3.336304 2.125566 2.533021 20 H 2.190383 2.193861 1.008434 2.032359 3.142651 21 H 4.879828 4.888323 2.691084 2.727406 2.137968 22 H 5.474129 5.722721 4.438577 4.951928 4.524191 23 Br 6.407609 5.934729 5.021049 5.511475 5.086724 16 17 18 19 20 16 C 0.000000 17 H 1.092069 0.000000 18 H 1.092388 1.766059 0.000000 19 H 1.086539 1.779196 1.778204 0.000000 20 H 2.471722 2.487561 2.528408 3.529171 0.000000 21 H 4.224531 4.725998 4.790644 4.608520 3.682583 22 H 6.441895 6.949779 6.766214 6.946739 5.249185 23 Br 6.953436 7.153516 7.572472 7.425765 5.795536 21 22 23 21 H 0.000000 22 H 2.513509 0.000000 23 Br 3.067387 2.484549 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 -1.361904 0.109540 0.837410 2 6 0 -0.013577 -0.376369 0.542172 3 6 0 0.979424 0.473119 0.131360 4 6 0 0.667168 1.866401 -0.041642 5 6 0 -0.634521 2.356999 0.224688 6 6 0 -1.628449 1.535499 0.642342 7 1 0 -2.621747 1.907827 0.853368 8 1 0 -0.820847 3.413025 0.085369 9 6 0 1.703670 2.818980 -0.505057 10 1 0 1.320024 3.833278 -0.565747 11 1 0 2.564769 2.806807 0.172987 12 1 0 2.076779 2.527550 -1.494106 13 7 0 2.281142 0.058282 -0.140787 14 6 0 2.839884 -1.191867 0.072991 15 8 0 2.205280 -2.125813 0.532132 16 6 0 4.296002 -1.283648 -0.308923 17 1 0 4.436817 -1.017433 -1.358645 18 1 0 4.892681 -0.595937 0.294683 19 1 0 4.640316 -2.300788 -0.143274 20 1 0 2.911553 0.754217 -0.508475 21 1 0 0.189860 -1.426593 0.673843 22 1 0 -1.686090 -0.217947 1.830439 23 35 0 -2.645730 -0.883926 -0.362401 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9998600 0.3982307 0.3003687 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 950.9604112057 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= 1.21D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.40D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385007/Gau-130898.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000009 0.000002 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= 10875648. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1046 377. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1154 916. Error on total polarization charges = 0.01442 SCF Done: E(RB3LYP) = -3053.64964426 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 -0.000004388 0.000006924 0.000005066 2 6 -0.000005984 0.000002362 0.000000085 3 6 0.000004477 0.000002304 -0.000008015 4 6 -0.000006699 -0.000025879 0.000000198 5 6 -0.000003977 0.000011514 -0.000001340 6 6 -0.000010314 0.000003058 -0.000000745 7 1 -0.000010380 0.000005276 0.000000489 8 1 -0.000007911 0.000007932 -0.000006703 9 6 -0.000003836 0.000017461 -0.000004989 10 1 -0.000001320 0.000006928 -0.000009933 11 1 0.000003087 0.000000901 -0.000004046 12 1 -0.000000215 0.000001505 -0.000010285 13 7 0.000004434 -0.000005579 0.000007596 14 6 0.000007957 -0.000001449 0.000004131 15 8 -0.000000343 -0.000004366 0.000009456 16 6 0.000009631 -0.000006615 -0.000000340 17 1 0.000012064 -0.000005791 0.000000812 18 1 0.000008596 -0.000006462 0.000001431 19 1 0.000009899 -0.000008825 0.000003808 20 1 0.000009455 0.000002201 -0.000004945 21 1 0.000000748 -0.000005031 0.000007840 22 1 -0.000009321 0.000001487 0.000006603 23 35 -0.000005659 0.000000141 0.000003827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025879 RMS 0.000007069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008492 RMS 0.000002364 Search for a local minimum. Step number 17 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 16 17 DE= 8.26D-08 DEPred=-2.57D-09 R=-3.22D+01 Trust test=-3.22D+01 RLast= 1.93D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 1 1 1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00078 0.00288 0.00425 0.00721 0.01073 Eigenvalues --- 0.01587 0.01671 0.01746 0.01800 0.01878 Eigenvalues --- 0.02041 0.02244 0.02542 0.03502 0.04029 Eigenvalues --- 0.06808 0.07093 0.07378 0.07461 0.07530 Eigenvalues --- 0.11874 0.12728 0.13901 0.15934 0.15989 Eigenvalues --- 0.15997 0.16004 0.16006 0.16093 0.16253 Eigenvalues --- 0.16397 0.16802 0.17239 0.20715 0.22427 Eigenvalues --- 0.22696 0.23266 0.24856 0.25091 0.29421 Eigenvalues --- 0.31330 0.33812 0.33893 0.34054 0.34236 Eigenvalues --- 0.34454 0.34513 0.34759 0.35166 0.35222 Eigenvalues --- 0.35426 0.35712 0.35754 0.36086 0.36585 Eigenvalues --- 0.38420 0.42224 0.44978 0.47016 0.48168 Eigenvalues --- 0.53035 0.57757 0.91893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.23312536D-09. 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 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 18 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.33745 0.00000 0.12185 0.00000 0.54070 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00409746 RMS(Int)= 0.00001061 Iteration 2 RMS(Cart)= 0.00001468 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76524 -0.00000 0.00008 0.00000 0.00008 2.76532 R2 2.76602 0.00000 0.00001 0.00000 0.00001 2.76603 R3 2.06876 0.00000 0.00004 0.00000 0.00004 2.06879 R4 3.81459 0.00000 -0.00024 0.00000 -0.00024 3.81435 R5 2.58861 0.00000 -0.00011 0.00000 -0.00011 2.58850 R6 2.03678 -0.00000 -0.00002 0.00000 -0.00002 2.03676 R7 2.71797 -0.00001 0.00006 0.00000 0.00006 2.71802 R8 2.63251 0.00000 -0.00012 0.00000 -0.00012 2.63239 R9 2.67649 -0.00000 0.00003 0.00000 0.00003 2.67652 R10 2.80068 -0.00000 -0.00005 0.00000 -0.00005 2.80064 R11 2.56139 0.00000 -0.00003 0.00000 -0.00003 2.56136 R12 2.04346 -0.00000 -0.00001 0.00000 -0.00001 2.04345 R13 2.04388 -0.00000 -0.00001 0.00000 -0.00001 2.04387 R14 2.05248 0.00000 -0.00002 0.00000 -0.00002 2.05246 R15 2.07128 -0.00000 -0.00004 0.00000 -0.00004 2.07125 R16 2.07213 -0.00000 0.00003 0.00000 0.00003 2.07216 R17 2.61900 0.00000 0.00000 0.00000 0.00000 2.61901 R18 1.90566 0.00000 0.00003 0.00000 0.00003 1.90569 R19 2.30344 0.00000 -0.00002 0.00000 -0.00002 2.30342 R20 2.85002 -0.00000 0.00006 0.00000 0.00006 2.85008 R21 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R22 2.06431 -0.00000 -0.00005 0.00000 -0.00005 2.06427 R23 2.05326 0.00000 -0.00001 0.00000 -0.00001 2.05325 A1 2.05376 -0.00000 -0.00006 0.00000 -0.00006 2.05370 A2 1.93536 -0.00000 -0.00004 0.00000 -0.00004 1.93532 A3 1.87830 0.00000 0.00011 0.00000 0.00011 1.87840 A4 1.93734 0.00000 -0.00028 0.00000 -0.00028 1.93706 A5 1.85921 -0.00000 0.00035 0.00000 0.00035 1.85957 A6 1.77582 0.00000 -0.00003 0.00000 -0.00003 1.77579 A7 2.12061 -0.00000 0.00005 0.00000 0.00005 2.12066 A8 2.06330 0.00000 -0.00035 0.00000 -0.00035 2.06295 A9 2.09910 -0.00000 0.00029 0.00000 0.00029 2.09939 A10 2.07080 0.00000 -0.00002 0.00000 -0.00002 2.07078 A11 2.15471 0.00000 -0.00018 0.00000 -0.00018 2.15453 A12 2.05764 -0.00001 0.00020 0.00000 0.00020 2.05784 A13 2.10884 0.00000 -0.00004 0.00000 -0.00004 2.10880 A14 2.10413 -0.00000 -0.00006 0.00000 -0.00006 2.10407 A15 2.07022 0.00000 0.00010 0.00000 0.00010 2.07031 A16 2.11992 -0.00000 0.00003 0.00000 0.00003 2.11995 A17 2.06282 0.00000 -0.00007 0.00000 -0.00007 2.06275 A18 2.10045 -0.00000 0.00004 0.00000 0.00004 2.10049 A19 2.09206 -0.00000 0.00000 0.00000 0.00000 2.09207 A20 2.06758 0.00000 -0.00003 0.00000 -0.00003 2.06756 A21 2.12342 -0.00000 0.00002 0.00000 0.00002 2.12344 A22 1.95053 -0.00000 -0.00001 0.00000 -0.00001 1.95053 A23 1.92716 0.00001 0.00004 0.00000 0.00004 1.92720 A24 1.92749 -0.00001 -0.00015 0.00000 -0.00015 1.92734 A25 1.89910 -0.00000 0.00017 0.00000 0.00017 1.89927 A26 1.89441 0.00000 0.00002 0.00000 0.00002 1.89442 A27 1.86263 0.00000 -0.00007 0.00000 -0.00007 1.86256 A28 2.23344 0.00000 -0.00047 0.00000 -0.00046 2.23298 A29 2.03742 -0.00000 0.00023 0.00000 0.00023 2.03765 A30 2.01166 0.00000 0.00005 0.00000 0.00005 2.01171 A31 2.14046 0.00000 -0.00009 0.00000 -0.00009 2.14037 A32 1.98786 0.00000 -0.00000 0.00000 -0.00000 1.98786 A33 2.15486 -0.00000 0.00010 0.00000 0.00010 2.15496 A34 1.93165 0.00000 -0.00038 0.00000 -0.00038 1.93126 A35 1.92744 -0.00000 0.00023 0.00000 0.00023 1.92767 A36 1.90109 -0.00000 0.00016 0.00000 0.00016 1.90125 A37 1.88308 -0.00000 0.00005 0.00000 0.00005 1.88313 A38 1.91122 0.00000 -0.00008 0.00000 -0.00008 1.91114 A39 1.90923 0.00000 0.00002 0.00000 0.00002 1.90925 D1 0.02971 0.00000 0.00083 0.00000 0.00083 0.03054 D2 -3.13169 0.00000 0.00073 0.00000 0.00073 -3.13097 D3 -2.22685 -0.00000 0.00134 0.00000 0.00134 -2.22551 D4 0.89494 -0.00000 0.00123 0.00000 0.00123 0.89617 D5 2.12815 -0.00000 0.00134 0.00000 0.00134 2.12950 D6 -1.03325 -0.00000 0.00124 0.00000 0.00124 -1.03201 D7 -0.01994 -0.00000 0.00014 0.00000 0.00014 -0.01980 D8 3.13788 -0.00000 0.00029 0.00000 0.00029 3.13817 D9 2.23569 -0.00000 -0.00026 0.00000 -0.00026 2.23543 D10 -0.88968 0.00000 -0.00010 0.00000 -0.00010 -0.88978 D11 -2.12833 0.00000 -0.00024 0.00000 -0.00024 -2.12856 D12 1.02949 0.00000 -0.00009 0.00000 -0.00009 1.02941 D13 -0.02735 -0.00000 -0.00153 0.00000 -0.00153 -0.02888 D14 3.12391 -0.00000 -0.00048 0.00000 -0.00048 3.12343 D15 3.13445 -0.00000 -0.00142 0.00000 -0.00142 3.13303 D16 0.00252 -0.00000 -0.00036 0.00000 -0.00036 0.00216 D17 0.01549 0.00000 0.00132 0.00000 0.00132 0.01681 D18 -3.12469 -0.00000 0.00141 0.00000 0.00141 -3.12329 D19 -3.13522 0.00000 0.00032 0.00000 0.00032 -3.13490 D20 0.00778 -0.00000 0.00041 0.00000 0.00041 0.00819 D21 -0.12574 -0.00000 -0.00980 0.00000 -0.00980 -0.13555 D22 3.05726 0.00000 -0.00443 0.00000 -0.00443 3.05283 D23 3.02545 -0.00000 -0.00876 0.00000 -0.00876 3.01669 D24 -0.07474 0.00000 -0.00338 0.00000 -0.00338 -0.07812 D25 -0.00643 -0.00000 -0.00038 0.00000 -0.00038 -0.00681 D26 3.13598 -0.00000 -0.00059 0.00000 -0.00059 3.13540 D27 3.13378 0.00000 -0.00046 0.00000 -0.00046 3.13332 D28 -0.00699 0.00000 -0.00067 0.00000 -0.00067 -0.00766 D29 -3.12081 0.00000 0.00063 0.00000 0.00063 -3.12019 D30 -1.00432 0.00000 0.00086 0.00000 0.00086 -1.00346 D31 1.05162 0.00000 0.00071 0.00000 0.00071 1.05233 D32 0.02216 -0.00000 0.00071 0.00000 0.00071 0.02287 D33 2.13865 -0.00000 0.00095 0.00000 0.00095 2.13960 D34 -2.08860 -0.00000 0.00080 0.00000 0.00080 -2.08780 D35 0.00909 0.00000 -0.00034 0.00000 -0.00034 0.00874 D36 3.13392 0.00000 -0.00050 0.00000 -0.00050 3.13342 D37 -3.13335 0.00000 -0.00013 0.00000 -0.00013 -3.13348 D38 -0.00852 0.00000 -0.00029 0.00000 -0.00029 -0.00880 D39 0.02134 0.00000 0.00268 0.00000 0.00268 0.02402 D40 -3.11679 0.00000 0.00236 0.00000 0.00236 -3.11442 D41 3.12205 -0.00000 -0.00263 0.00000 -0.00263 3.11942 D42 -0.01608 -0.00000 -0.00294 0.00000 -0.00294 -0.01903 D43 -1.00413 -0.00000 -0.00167 0.00000 -0.00168 -1.00581 D44 1.07994 0.00000 -0.00172 0.00000 -0.00172 1.07822 D45 -3.10622 0.00000 -0.00145 0.00000 -0.00145 -3.10766 D46 2.14096 -0.00000 -0.00200 0.00000 -0.00200 2.13896 D47 -2.05816 0.00000 -0.00204 0.00000 -0.00204 -2.06019 D48 0.03888 -0.00000 -0.00177 0.00000 -0.00177 0.03711 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.016989 0.001800 NO RMS Displacement 0.004098 0.001200 NO Predicted change in Energy=-2.613315D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010488 0.000816 -0.015123 2 6 0 -0.005944 0.016965 1.448039 3 6 0 1.153783 0.017703 2.176955 4 6 0 2.408731 -0.034291 1.476128 5 6 0 2.448827 -0.064857 0.060674 6 6 0 1.313505 -0.054212 -0.679648 7 1 0 1.340511 -0.069946 -1.760766 8 1 0 3.415752 -0.097827 -0.422317 9 6 0 3.688425 -0.058885 2.223255 10 1 0 4.544465 -0.076445 1.555025 11 1 0 3.767190 0.818219 2.875810 12 1 0 3.735261 -0.940798 2.873206 13 7 0 1.185539 0.053886 3.569121 14 6 0 0.124751 0.241532 4.441066 15 8 0 -1.024097 0.380689 4.058253 16 6 0 0.525154 0.261165 5.895011 17 1 0 1.034316 -0.665908 6.166868 18 1 0 1.209280 1.089847 6.091268 19 1 0 -0.366630 0.377431 6.504734 20 1 0 2.091257 -0.028926 4.004762 21 1 0 -0.961168 0.047322 1.946335 22 1 0 -0.602832 0.811596 -0.421291 23 35 0 -1.012505 -1.630759 -0.619825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463344 0.000000 3 C 2.472370 1.369775 0.000000 4 C 2.824294 2.415382 1.438317 0.000000 5 C 2.440401 2.820882 2.482458 1.416352 0.000000 6 C 1.463719 2.504609 2.861968 2.418116 1.355413 7 H 2.195731 3.480937 3.943120 3.408790 2.132143 8 H 3.430942 3.901207 3.447618 2.149936 1.081348 9 C 4.305941 3.775590 2.536222 1.482033 2.492669 10 H 4.798780 4.552625 3.448534 2.137607 2.573892 11 H 4.810245 4.113038 2.821191 2.128683 3.231547 12 H 4.806560 4.116434 2.840338 2.129147 3.214425 13 N 3.772316 2.433101 1.392999 2.425818 3.730844 14 C 4.464149 3.004284 2.497039 3.752798 4.968203 15 O 4.219842 2.825269 2.900725 4.315540 5.314165 16 C 5.938211 4.485227 3.778676 4.812658 6.151935 17 H 6.301568 4.880144 4.049816 4.928589 6.296643 18 H 6.317524 4.918071 4.058870 4.899171 6.264015 19 H 6.541605 5.082341 4.601167 5.758387 7.046157 20 H 4.526584 3.307142 2.054729 2.548491 3.960426 21 H 2.189428 1.077809 2.127693 3.403523 3.898251 22 H 1.094759 2.117099 3.235250 3.658584 3.211399 23 Br 2.018468 2.829173 3.902845 4.318169 3.859526 6 7 8 9 10 6 C 0.000000 7 H 1.081570 0.000000 8 H 2.118387 2.469585 0.000000 9 C 3.750615 4.624419 2.659872 0.000000 10 H 3.928532 4.610840 2.276914 1.086114 0.000000 11 H 4.407152 5.308055 3.440973 1.096058 1.774557 12 H 4.390183 5.288375 3.416601 1.096540 1.771869 13 N 4.252070 5.333577 4.574763 2.844032 3.918668 14 C 5.265198 6.327544 5.882036 4.208172 5.288120 15 O 5.301059 6.297255 6.325880 5.076250 6.122419 16 C 6.629261 7.706190 6.956513 4.857006 5.924890 17 H 6.879455 7.955898 7.029318 4.792166 5.825608 18 H 6.867680 7.938311 6.978960 4.735744 5.749887 19 H 7.390840 8.451803 7.906727 5.913114 6.987452 20 H 4.748603 5.814345 4.621479 2.392825 3.467232 21 H 3.475662 4.365097 4.978856 4.659043 5.520909 22 H 2.118660 2.519502 4.120203 5.115296 5.584722 23 Br 2.810587 3.045417 4.690240 5.714248 6.166505 11 12 13 14 15 11 H 0.000000 12 H 1.759308 0.000000 13 N 2.780253 2.823965 0.000000 14 C 4.006240 4.109972 1.385918 0.000000 15 O 4.954396 5.079582 2.286600 1.218919 0.000000 16 C 4.465051 4.569552 2.426692 1.508199 2.405857 17 H 4.527946 4.268357 2.699863 2.151546 3.127090 18 H 4.117749 4.567277 2.726720 2.149188 3.102262 19 H 5.518320 5.634823 3.336425 2.125712 2.533287 20 H 2.191105 2.194237 1.008447 2.032401 3.142623 21 H 4.880120 4.887936 2.691064 2.727750 2.138993 22 H 5.474305 5.722207 4.437993 4.949431 4.519896 23 Br 6.407997 5.934525 5.021622 5.514656 5.092196 16 17 18 19 20 16 C 0.000000 17 H 1.092070 0.000000 18 H 1.092364 1.766070 0.000000 19 H 1.086535 1.779146 1.778197 0.000000 20 H 2.471816 2.489492 2.526469 3.529334 0.000000 21 H 4.224562 4.722664 4.793555 4.608845 3.682422 22 H 6.439798 6.947454 6.765693 6.943639 5.249242 23 Br 6.956066 7.153993 7.574747 7.430297 5.795343 21 22 23 21 H 0.000000 22 H 2.513597 0.000000 23 Br 3.066556 2.484420 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 -1.361105 0.107567 0.836668 2 6 0 -0.013391 -0.378116 0.538080 3 6 0 0.979532 0.472076 0.128737 4 6 0 0.667357 1.865785 -0.041197 5 6 0 -0.633794 2.356192 0.228178 6 6 0 -1.627353 1.534120 0.645529 7 1 0 -2.620089 1.906368 0.859307 8 1 0 -0.819887 3.412618 0.091626 9 6 0 1.703365 2.818841 -0.504654 10 1 0 1.320127 3.833461 -0.562259 11 1 0 2.565994 2.804552 0.171371 12 1 0 2.074071 2.529344 -1.495194 13 7 0 2.280668 0.057230 -0.145842 14 6 0 2.841329 -1.191026 0.073891 15 8 0 2.208474 -2.123241 0.538900 16 6 0 4.296969 -1.283086 -0.309907 17 1 0 4.435104 -1.024048 -1.361779 18 1 0 4.893717 -0.590158 0.287590 19 1 0 4.643383 -2.298454 -0.137904 20 1 0 2.910235 0.752697 -0.515892 21 1 0 0.189327 -1.428897 0.666282 22 1 0 -1.683598 -0.221859 1.829630 23 35 0 -2.647380 -0.882983 -0.362715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0005177 0.3978742 0.3002808 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 950.9115609519 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= 1.22D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.43D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385007/Gau-130898.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000088 -0.000087 -0.000008 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10932843. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 276. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 401 355. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1004 774. Error on total polarization charges = 0.01442 SCF Done: E(RB3LYP) = -3053.64964462 A.U. after 10 cycles NFock= 10 Conv=0.23D-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 0.000013453 0.000013925 0.000002722 2 6 -0.000065850 0.000010058 -0.000055382 3 6 0.000063312 -0.000049612 -0.000068031 4 6 -0.000055562 -0.000013090 0.000021553 5 6 0.000016032 0.000001385 0.000010147 6 6 -0.000023274 0.000004534 -0.000000752 7 1 -0.000006942 0.000003811 -0.000002244 8 1 -0.000008026 0.000002552 -0.000013072 9 6 -0.000012948 0.000023463 0.000001265 10 1 0.000007679 0.000004221 -0.000008732 11 1 0.000003450 0.000005740 -0.000006469 12 1 0.000014848 -0.000001298 -0.000014129 13 7 0.000018456 0.000063204 0.000066521 14 6 0.000000756 -0.000018316 0.000034053 15 8 -0.000003782 -0.000003503 0.000022159 16 6 0.000001178 -0.000019102 -0.000025550 17 1 0.000016336 -0.000002078 0.000010992 18 1 0.000012020 -0.000002288 0.000002090 19 1 0.000001374 -0.000008973 -0.000005919 20 1 0.000005819 -0.000018502 -0.000017266 21 1 0.000011320 0.000005132 0.000027984 22 1 -0.000013103 0.000003754 0.000011523 23 35 0.000003455 -0.000005017 0.000006537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068031 RMS 0.000024014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071102 RMS 0.000012866 Search for a local minimum. Step number 18 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 16 17 18 DE= -3.65D-07 DEPred=-2.61D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.66D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 1 1 1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00080 0.00320 0.00419 0.00720 0.00936 Eigenvalues --- 0.01590 0.01671 0.01748 0.01785 0.01880 Eigenvalues --- 0.02041 0.02241 0.02535 0.03452 0.04029 Eigenvalues --- 0.06750 0.07081 0.07370 0.07460 0.07522 Eigenvalues --- 0.11853 0.12708 0.13728 0.15955 0.15982 Eigenvalues --- 0.15994 0.16004 0.16008 0.16075 0.16242 Eigenvalues --- 0.16376 0.16538 0.17205 0.20593 0.22408 Eigenvalues --- 0.22665 0.23230 0.24839 0.25080 0.29331 Eigenvalues --- 0.31181 0.33810 0.33951 0.34061 0.34221 Eigenvalues --- 0.34454 0.34518 0.34681 0.35156 0.35218 Eigenvalues --- 0.35423 0.35712 0.35747 0.36077 0.36411 Eigenvalues --- 0.38179 0.42122 0.44984 0.46965 0.48192 Eigenvalues --- 0.52945 0.57727 0.91919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.31016757D-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=T Rises=F RFO-DIIS coefs: 0.07865 0.64623 0.45254 -0.17742 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00371098 RMS(Int)= 0.00000862 Iteration 2 RMS(Cart)= 0.00001213 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76532 -0.00001 -0.00007 -0.00001 -0.00007 2.76525 R2 2.76603 -0.00000 -0.00000 -0.00001 -0.00001 2.76602 R3 2.06879 0.00000 -0.00004 -0.00000 -0.00004 2.06875 R4 3.81435 -0.00000 0.00023 0.00002 0.00025 3.81461 R5 2.58850 0.00004 0.00010 0.00001 0.00011 2.58861 R6 2.03676 -0.00000 0.00002 0.00000 0.00002 2.03678 R7 2.71802 -0.00004 -0.00006 -0.00001 -0.00007 2.71795 R8 2.63239 0.00007 0.00010 0.00003 0.00013 2.63252 R9 2.67652 -0.00000 -0.00002 -0.00001 -0.00003 2.67649 R10 2.80064 0.00001 0.00004 0.00000 0.00004 2.80068 R11 2.56136 0.00001 0.00003 0.00001 0.00003 2.56139 R12 2.04345 0.00000 0.00000 0.00000 0.00000 2.04346 R13 2.04387 0.00000 0.00000 0.00000 0.00000 2.04387 R14 2.05246 0.00001 0.00002 0.00000 0.00002 2.05248 R15 2.07125 0.00000 0.00003 -0.00000 0.00003 2.07128 R16 2.07216 0.00000 -0.00003 0.00000 -0.00003 2.07213 R17 2.61901 0.00002 -0.00000 -0.00000 -0.00000 2.61900 R18 1.90569 -0.00000 -0.00002 -0.00000 -0.00002 1.90567 R19 2.30342 0.00000 0.00002 0.00001 0.00002 2.30345 R20 2.85008 -0.00003 -0.00006 -0.00001 -0.00007 2.85001 R21 2.06371 0.00000 -0.00000 0.00000 -0.00000 2.06371 R22 2.06427 0.00000 0.00004 0.00000 0.00004 2.06431 R23 2.05325 0.00000 0.00001 0.00000 0.00001 2.05326 A1 2.05370 0.00000 0.00005 0.00000 0.00005 2.05375 A2 1.93532 -0.00001 0.00005 0.00002 0.00007 1.93539 A3 1.87840 -0.00000 -0.00012 -0.00001 -0.00013 1.87827 A4 1.93706 0.00000 0.00027 0.00003 0.00030 1.93736 A5 1.85957 -0.00001 -0.00033 -0.00004 -0.00037 1.85919 A6 1.77579 0.00001 0.00004 -0.00001 0.00003 1.77582 A7 2.12066 -0.00001 -0.00005 -0.00001 -0.00006 2.12061 A8 2.06295 0.00003 0.00031 0.00003 0.00034 2.06330 A9 2.09939 -0.00002 -0.00026 -0.00002 -0.00028 2.09911 A10 2.07078 0.00000 0.00003 0.00001 0.00003 2.07081 A11 2.15453 0.00001 0.00017 0.00001 0.00017 2.15470 A12 2.05784 -0.00002 -0.00018 -0.00001 -0.00020 2.05764 A13 2.10880 0.00001 0.00004 -0.00000 0.00003 2.10884 A14 2.10407 0.00001 0.00005 0.00001 0.00005 2.10412 A15 2.07031 -0.00002 -0.00008 -0.00001 -0.00009 2.07023 A16 2.11995 -0.00000 -0.00003 -0.00000 -0.00004 2.11992 A17 2.06275 0.00001 0.00007 0.00001 0.00008 2.06282 A18 2.10049 -0.00001 -0.00003 -0.00001 -0.00004 2.10045 A19 2.09207 0.00000 -0.00000 0.00000 0.00000 2.09207 A20 2.06756 0.00000 0.00002 0.00001 0.00003 2.06758 A21 2.12344 -0.00000 -0.00002 -0.00001 -0.00002 2.12342 A22 1.95053 0.00000 0.00000 0.00000 0.00000 1.95053 A23 1.92720 0.00000 -0.00004 0.00003 -0.00001 1.92719 A24 1.92734 0.00001 0.00013 -0.00001 0.00012 1.92746 A25 1.89927 -0.00000 -0.00013 -0.00002 -0.00015 1.89912 A26 1.89442 -0.00001 -0.00002 -0.00001 -0.00003 1.89439 A27 1.86256 0.00000 0.00006 0.00001 0.00006 1.86263 A28 2.23298 0.00002 0.00042 0.00000 0.00043 2.23340 A29 2.03765 -0.00003 -0.00021 -0.00003 -0.00023 2.03741 A30 2.01171 0.00000 -0.00004 0.00002 -0.00002 2.01169 A31 2.14037 0.00002 0.00009 0.00001 0.00010 2.14047 A32 1.98786 0.00001 -0.00001 0.00002 0.00001 1.98787 A33 2.15496 -0.00002 -0.00008 -0.00003 -0.00011 2.15485 A34 1.93126 0.00002 0.00035 0.00003 0.00037 1.93164 A35 1.92767 -0.00000 -0.00022 0.00001 -0.00021 1.92746 A36 1.90125 -0.00002 -0.00014 -0.00003 -0.00017 1.90108 A37 1.88313 -0.00001 -0.00004 -0.00000 -0.00005 1.88308 A38 1.91114 0.00000 0.00007 0.00000 0.00007 1.91121 A39 1.90925 0.00001 -0.00002 0.00000 -0.00002 1.90923 D1 0.03054 0.00000 -0.00079 -0.00002 -0.00081 0.02973 D2 -3.13097 0.00000 -0.00070 -0.00000 -0.00070 -3.13167 D3 -2.22551 -0.00000 -0.00128 -0.00009 -0.00136 -2.22687 D4 0.89617 -0.00001 -0.00119 -0.00007 -0.00126 0.89491 D5 2.12950 -0.00001 -0.00129 -0.00008 -0.00136 2.12813 D6 -1.03201 -0.00001 -0.00120 -0.00006 -0.00126 -1.03327 D7 -0.01980 -0.00000 -0.00016 0.00004 -0.00012 -0.01992 D8 3.13817 -0.00000 -0.00028 0.00002 -0.00025 3.13792 D9 2.23543 -0.00000 0.00022 0.00010 0.00032 2.23576 D10 -0.88978 -0.00000 0.00011 0.00008 0.00019 -0.88959 D11 -2.12856 0.00000 0.00022 0.00008 0.00031 -2.12826 D12 1.02941 0.00000 0.00011 0.00007 0.00018 1.02958 D13 -0.02888 0.00000 0.00148 -0.00002 0.00146 -0.02743 D14 3.12343 -0.00000 0.00038 0.00000 0.00038 3.12381 D15 3.13303 0.00000 0.00138 -0.00004 0.00135 3.13438 D16 0.00216 -0.00000 0.00029 -0.00002 0.00027 0.00243 D17 0.01681 -0.00001 -0.00127 0.00004 -0.00124 0.01558 D18 -3.12329 -0.00001 -0.00150 -0.00004 -0.00153 -3.12482 D19 -3.13490 -0.00000 -0.00024 0.00002 -0.00022 -3.13512 D20 0.00819 -0.00001 -0.00046 -0.00006 -0.00052 0.00767 D21 -0.13555 0.00002 0.00910 -0.00004 0.00906 -0.12649 D22 3.05283 -0.00000 0.00384 0.00011 0.00395 3.05678 D23 3.01669 0.00001 0.00801 -0.00002 0.00799 3.02468 D24 -0.07812 -0.00001 0.00275 0.00013 0.00288 -0.07524 D25 -0.00681 0.00000 0.00035 -0.00002 0.00033 -0.00648 D26 3.13540 0.00000 0.00053 -0.00003 0.00050 3.13590 D27 3.13332 0.00001 0.00057 0.00006 0.00062 3.13394 D28 -0.00766 0.00001 0.00074 0.00005 0.00079 -0.00686 D29 -3.12019 0.00000 -0.00039 0.00009 -0.00030 -3.12049 D30 -1.00346 0.00000 -0.00058 0.00009 -0.00049 -1.00395 D31 1.05233 0.00001 -0.00045 0.00011 -0.00034 1.05199 D32 0.02287 -0.00000 -0.00060 0.00001 -0.00059 0.02228 D33 2.13960 -0.00000 -0.00079 0.00001 -0.00078 2.13882 D34 -2.08780 0.00000 -0.00066 0.00003 -0.00063 -2.08843 D35 0.00874 0.00000 0.00036 -0.00002 0.00034 0.00908 D36 3.13342 0.00000 0.00048 -0.00001 0.00047 3.13389 D37 -3.13348 0.00000 0.00018 -0.00001 0.00016 -3.13332 D38 -0.00880 0.00000 0.00030 0.00000 0.00030 -0.00851 D39 0.02402 -0.00001 -0.00270 0.00011 -0.00260 0.02142 D40 -3.11442 -0.00001 -0.00239 0.00010 -0.00229 -3.11672 D41 3.11942 0.00001 0.00249 -0.00004 0.00244 3.12186 D42 -0.01903 0.00001 0.00280 -0.00005 0.00275 -0.01628 D43 -1.00581 0.00000 0.00153 0.00002 0.00155 -1.00426 D44 1.07822 0.00001 0.00156 0.00004 0.00160 1.07982 D45 -3.10766 -0.00000 0.00131 0.00003 0.00134 -3.10632 D46 2.13896 -0.00000 0.00185 0.00001 0.00186 2.14082 D47 -2.06019 0.00000 0.00188 0.00003 0.00191 -2.05829 D48 0.03711 -0.00000 0.00163 0.00002 0.00165 0.03876 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.015364 0.001800 NO RMS Displacement 0.003712 0.001200 NO Predicted change in Energy=-2.654341D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010739 0.002460 -0.015504 2 6 0 -0.005907 0.020918 1.447590 3 6 0 1.153783 0.019900 2.176672 4 6 0 2.408711 -0.034465 1.476071 5 6 0 2.448969 -0.067053 0.060680 6 6 0 1.313731 -0.055797 -0.679790 7 1 0 1.340850 -0.073501 -1.760877 8 1 0 3.415878 -0.102251 -0.422193 9 6 0 3.688369 -0.059061 2.223302 10 1 0 4.544424 -0.078856 1.555135 11 1 0 3.768170 0.819314 2.874044 12 1 0 3.734295 -0.939710 2.875004 13 7 0 1.185702 0.057716 3.568861 14 6 0 0.124297 0.239028 4.441392 15 8 0 -1.025440 0.372709 4.059256 16 6 0 0.525167 0.259625 5.895154 17 1 0 1.040787 -0.664152 6.166056 18 1 0 1.203685 1.092812 6.091924 19 1 0 -0.367214 0.369300 6.505231 20 1 0 2.091717 -0.023117 4.004231 21 1 0 -0.960977 0.054327 1.946002 22 1 0 -0.601572 0.813254 -0.423100 23 35 0 -1.014105 -1.629083 -0.617600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463305 0.000000 3 C 2.472344 1.369833 0.000000 4 C 2.824257 2.415421 1.438278 0.000000 5 C 2.440411 2.820935 2.482436 1.416338 0.000000 6 C 1.463714 2.504611 2.861938 2.418093 1.355430 7 H 2.195744 3.480939 3.943097 3.408766 2.132145 8 H 3.430937 3.901265 3.447621 2.149973 1.081350 9 C 4.305926 3.775686 2.536245 1.482054 2.492611 10 H 4.798731 4.552695 3.448551 2.137636 2.573803 11 H 4.809888 4.112889 2.821420 2.128707 3.231246 12 H 4.807036 4.116969 2.840346 2.129239 3.214656 13 N 3.772434 2.433326 1.393068 2.425699 3.730783 14 C 4.464614 3.004558 2.497361 3.753195 4.968744 15 O 4.220713 2.825598 2.901312 4.316484 5.315404 16 C 5.938573 4.485515 3.778854 4.812746 6.152139 17 H 6.302146 4.881476 4.049183 4.925818 6.294054 18 H 6.317647 4.917510 4.059905 4.901932 6.266731 19 H 6.541972 5.082484 4.601298 5.758580 7.046526 20 H 4.526521 3.307322 2.054640 2.547982 3.959944 21 H 2.189618 1.077817 2.127582 3.403457 3.898321 22 H 1.094736 2.117096 3.235660 3.658864 3.211664 23 Br 2.018603 2.829131 3.902158 4.317631 3.859130 6 7 8 9 10 6 C 0.000000 7 H 1.081572 0.000000 8 H 2.118381 2.469543 0.000000 9 C 3.750582 4.624364 2.659842 0.000000 10 H 3.928460 4.610733 2.276838 1.086126 0.000000 11 H 4.406793 5.307682 3.440722 1.096073 1.774486 12 H 4.390558 5.288695 3.416758 1.096524 1.771844 13 N 4.252095 5.333610 4.574689 2.843854 3.918514 14 C 5.265755 6.328176 5.882638 4.208490 5.288577 15 O 5.302254 6.298602 6.327265 5.077120 6.123554 16 C 6.629572 7.706564 6.956726 4.856944 5.924927 17 H 6.878241 7.954569 7.025796 4.787602 5.820535 18 H 6.869317 7.940125 6.982527 4.739905 5.754632 19 H 7.391266 8.452343 7.907171 5.913220 6.987738 20 H 4.748304 5.814019 4.620919 2.392132 3.466547 21 H 3.475803 4.365283 4.978928 4.658989 5.520866 22 H 2.118850 2.519719 4.120444 5.115465 5.584850 23 Br 2.810323 3.045116 4.689792 5.713927 6.166135 11 12 13 14 15 11 H 0.000000 12 H 1.759350 0.000000 13 N 2.780636 2.823406 0.000000 14 C 4.008880 4.107929 1.385917 0.000000 15 O 4.958112 5.077399 2.286670 1.218931 0.000000 16 C 4.467374 4.567079 2.426668 1.508160 2.405762 17 H 4.525111 4.261683 2.699540 2.151779 3.127775 18 H 4.123849 4.569869 2.727195 2.149019 3.101497 19 H 5.521724 5.631557 3.336301 2.125556 2.532995 20 H 2.190321 2.193937 1.008436 2.032381 3.142670 21 H 4.879682 4.888429 2.691081 2.727436 2.138076 22 H 5.474106 5.722772 4.438574 4.951758 4.523855 23 Br 6.407525 5.934714 5.021045 5.511732 5.087267 16 17 18 19 20 16 C 0.000000 17 H 1.092069 0.000000 18 H 1.092386 1.766057 0.000000 19 H 1.086539 1.779194 1.778207 0.000000 20 H 2.471763 2.487743 2.528311 3.529212 0.000000 21 H 4.224521 4.725688 4.790917 4.608507 3.682560 22 H 6.441769 6.949608 6.766287 6.946495 5.249246 23 Br 6.953600 7.153437 7.572649 7.426084 5.795393 21 22 23 21 H 0.000000 22 H 2.513520 0.000000 23 Br 3.067368 2.484557 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 -1.361844 0.109343 0.837414 2 6 0 -0.013571 -0.376537 0.541872 3 6 0 0.979379 0.473017 0.131080 4 6 0 0.667111 1.866316 -0.041688 5 6 0 -0.634522 2.356896 0.224947 6 6 0 -1.628391 1.535342 0.642637 7 1 0 -2.621636 1.907660 0.853924 8 1 0 -0.820848 3.412954 0.085874 9 6 0 1.703615 2.818976 -0.504920 10 1 0 1.320054 3.833334 -0.565132 11 1 0 2.564876 2.806438 0.172906 12 1 0 2.076451 2.527897 -1.494178 13 7 0 2.281079 0.058219 -0.141241 14 6 0 2.840032 -1.191742 0.073085 15 8 0 2.205655 -2.125524 0.532878 16 6 0 4.296065 -1.283557 -0.309124 17 1 0 4.436571 -1.018019 -1.359059 18 1 0 4.892803 -0.595364 0.293869 19 1 0 4.640561 -2.300541 -0.142894 20 1 0 2.911334 0.754104 -0.509296 21 1 0 0.189863 -1.426789 0.673307 22 1 0 -1.685915 -0.218340 1.830413 23 35 0 -2.645833 -0.883857 -0.362454 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9999246 0.3982021 0.3003653 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 950.9586652722 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= 1.21D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.40D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385007/Gau-130898.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000079 0.000080 0.000000 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= 10864227. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1483 262. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1270 201. Error on total polarization charges = 0.01442 SCF Done: E(RB3LYP) = -3053.64964434 A.U. after 10 cycles NFock= 10 Conv=0.20D-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 -0.000004845 0.000001910 0.000004605 2 6 -0.000005466 0.000000164 0.000000639 3 6 0.000002721 0.000000974 -0.000003926 4 6 -0.000004402 0.000001384 -0.000001976 5 6 -0.000004567 0.000003830 -0.000001801 6 6 -0.000009927 0.000003754 -0.000000347 7 1 -0.000010802 0.000006179 -0.000000180 8 1 -0.000007603 0.000006849 -0.000006462 9 6 -0.000001627 0.000007528 -0.000006036 10 1 -0.000001402 0.000005967 -0.000009157 11 1 0.000001303 0.000001308 -0.000005669 12 1 0.000002937 0.000000958 -0.000008781 13 7 0.000002953 -0.000005823 0.000004720 14 6 0.000006897 -0.000003161 0.000004829 15 8 0.000002812 -0.000005567 0.000007222 16 6 0.000009212 -0.000006844 0.000000941 17 1 0.000012000 -0.000005665 0.000000440 18 1 0.000008979 -0.000005533 0.000001872 19 1 0.000010508 -0.000008599 0.000004322 20 1 0.000005477 0.000000717 -0.000003171 21 1 -0.000000406 -0.000002731 0.000007703 22 1 -0.000009049 0.000001658 0.000006519 23 35 -0.000005702 0.000000743 0.000003692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012000 RMS 0.000005470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003250 RMS 0.000000761 Search for a local minimum. Step number 19 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 16 17 18 19 DE= 2.80D-07 DEPred=-2.65D-07 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.53D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 1 1 1 0 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00081 0.00283 0.00417 0.00715 0.00787 Eigenvalues --- 0.01588 0.01674 0.01739 0.01808 0.01893 Eigenvalues --- 0.02068 0.02232 0.02531 0.03459 0.04031 Eigenvalues --- 0.06746 0.07048 0.07355 0.07459 0.07514 Eigenvalues --- 0.11868 0.12750 0.14247 0.15435 0.15953 Eigenvalues --- 0.15994 0.15999 0.16005 0.16065 0.16151 Eigenvalues --- 0.16333 0.16415 0.17192 0.20541 0.22386 Eigenvalues --- 0.22657 0.23193 0.24811 0.25077 0.29238 Eigenvalues --- 0.31291 0.33783 0.33948 0.34067 0.34222 Eigenvalues --- 0.34453 0.34524 0.34661 0.35144 0.35212 Eigenvalues --- 0.35418 0.35710 0.35746 0.36086 0.36379 Eigenvalues --- 0.38710 0.42233 0.45114 0.47083 0.48237 Eigenvalues --- 0.52895 0.56680 0.91870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.47077628D-10. 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 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 9 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.13645 0.64236 0.00000 0.00000 0.00000 En-DIIS coefs: 0.22119 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009526 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76525 -0.00000 0.00005 -0.00005 -0.00000 2.76524 R2 2.76602 -0.00000 0.00000 -0.00001 -0.00000 2.76601 R3 2.06875 0.00000 0.00004 -0.00004 0.00000 2.06875 R4 3.81461 0.00000 -0.00021 0.00022 0.00001 3.81462 R5 2.58861 0.00000 -0.00007 0.00007 0.00000 2.58861 R6 2.03678 0.00000 -0.00001 0.00001 0.00000 2.03678 R7 2.71795 -0.00000 0.00002 -0.00003 -0.00000 2.71795 R8 2.63252 0.00000 -0.00005 0.00005 0.00001 2.63252 R9 2.67649 -0.00000 0.00002 -0.00002 -0.00000 2.67649 R10 2.80068 0.00000 -0.00002 0.00002 -0.00000 2.80067 R11 2.56139 0.00000 -0.00002 0.00002 0.00000 2.56139 R12 2.04346 0.00000 -0.00000 0.00000 0.00000 2.04346 R13 2.04387 -0.00000 -0.00000 0.00000 -0.00000 2.04387 R14 2.05248 0.00000 -0.00001 0.00001 0.00000 2.05248 R15 2.07128 -0.00000 -0.00001 -0.00000 -0.00001 2.07127 R16 2.07213 0.00000 0.00001 -0.00000 0.00001 2.07214 R17 2.61900 0.00000 -0.00001 0.00001 0.00000 2.61900 R18 1.90567 0.00000 0.00002 -0.00002 0.00000 1.90567 R19 2.30345 0.00000 -0.00000 0.00000 0.00000 2.30345 R20 2.85001 -0.00000 0.00003 -0.00004 -0.00000 2.85001 R21 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R22 2.06431 0.00000 -0.00003 0.00003 0.00000 2.06431 R23 2.05326 -0.00000 -0.00001 0.00001 0.00000 2.05326 A1 2.05375 0.00000 -0.00004 0.00004 0.00000 2.05376 A2 1.93539 -0.00000 -0.00008 0.00008 0.00000 1.93539 A3 1.87827 0.00000 0.00013 -0.00012 0.00000 1.87827 A4 1.93736 0.00000 -0.00023 0.00024 0.00001 1.93737 A5 1.85919 -0.00000 0.00027 -0.00029 -0.00001 1.85918 A6 1.77582 0.00000 -0.00001 0.00000 -0.00001 1.77582 A7 2.12061 -0.00000 0.00003 -0.00003 -0.00000 2.12060 A8 2.06330 0.00000 -0.00021 0.00022 0.00001 2.06331 A9 2.09911 -0.00000 0.00018 -0.00019 -0.00001 2.09910 A10 2.07081 0.00000 -0.00000 0.00001 0.00000 2.07081 A11 2.15470 -0.00000 -0.00013 0.00014 0.00000 2.15470 A12 2.05764 -0.00000 0.00013 -0.00014 -0.00000 2.05764 A13 2.10884 -0.00000 -0.00003 0.00003 -0.00000 2.10884 A14 2.10412 0.00000 -0.00003 0.00003 0.00000 2.10412 A15 2.07023 -0.00000 0.00006 -0.00006 -0.00000 2.07022 A16 2.11992 -0.00000 0.00002 -0.00002 -0.00000 2.11991 A17 2.06282 0.00000 -0.00004 0.00005 0.00000 2.06283 A18 2.10045 -0.00000 0.00002 -0.00002 -0.00000 2.10044 A19 2.09207 0.00000 0.00001 -0.00001 0.00000 2.09207 A20 2.06758 0.00000 -0.00002 0.00002 0.00000 2.06759 A21 2.12342 -0.00000 0.00001 -0.00001 -0.00000 2.12341 A22 1.95053 0.00000 -0.00000 0.00000 -0.00000 1.95053 A23 1.92719 0.00000 -0.00003 0.00009 0.00005 1.92724 A24 1.92746 -0.00000 -0.00002 -0.00002 -0.00004 1.92742 A25 1.89912 -0.00000 0.00007 -0.00007 -0.00000 1.89912 A26 1.89439 -0.00000 0.00003 -0.00004 -0.00001 1.89438 A27 1.86263 0.00000 -0.00004 0.00004 0.00000 1.86263 A28 2.23340 -0.00000 -0.00033 0.00032 -0.00000 2.23340 A29 2.03741 -0.00000 0.00014 -0.00015 -0.00001 2.03740 A30 2.01169 0.00000 0.00005 -0.00004 0.00001 2.01170 A31 2.14047 0.00000 -0.00007 0.00007 0.00000 2.14047 A32 1.98787 0.00000 0.00003 -0.00002 0.00001 1.98788 A33 2.15485 -0.00000 0.00004 -0.00005 -0.00001 2.15484 A34 1.93164 0.00000 -0.00025 0.00026 0.00002 1.93165 A35 1.92746 0.00000 0.00018 -0.00018 -0.00000 1.92745 A36 1.90108 -0.00000 0.00008 -0.00009 -0.00001 1.90106 A37 1.88308 -0.00000 0.00002 -0.00003 -0.00000 1.88308 A38 1.91121 0.00000 -0.00006 0.00006 0.00000 1.91122 A39 1.90923 0.00000 0.00002 -0.00002 0.00000 1.90923 D1 0.02973 0.00000 0.00064 -0.00064 0.00000 0.02974 D2 -3.13167 0.00000 0.00055 -0.00054 0.00001 -3.13166 D3 -2.22687 0.00000 0.00109 -0.00111 -0.00002 -2.22688 D4 0.89491 -0.00000 0.00100 -0.00100 -0.00001 0.89491 D5 2.12813 -0.00000 0.00107 -0.00108 -0.00001 2.12812 D6 -1.03327 -0.00000 0.00098 -0.00098 -0.00000 -1.03327 D7 -0.01992 -0.00000 0.00014 -0.00014 -0.00001 -0.01993 D8 3.13792 0.00000 0.00022 -0.00022 0.00000 3.13792 D9 2.23576 -0.00000 -0.00024 0.00025 0.00001 2.23577 D10 -0.88959 0.00000 -0.00016 0.00017 0.00002 -0.88957 D11 -2.12826 -0.00000 -0.00021 0.00021 -0.00000 -2.12826 D12 1.02958 -0.00000 -0.00013 0.00013 0.00000 1.02959 D13 -0.02743 -0.00000 -0.00122 0.00123 0.00001 -0.02742 D14 3.12381 -0.00000 -0.00038 0.00040 0.00002 3.12383 D15 3.13438 -0.00000 -0.00111 0.00111 0.00000 3.13438 D16 0.00243 -0.00000 -0.00028 0.00028 0.00001 0.00244 D17 0.01558 -0.00000 0.00106 -0.00107 -0.00002 0.01556 D18 -3.12482 -0.00000 0.00121 -0.00121 0.00000 -3.12482 D19 -3.13512 0.00000 0.00027 -0.00029 -0.00002 -3.13514 D20 0.00767 0.00000 0.00042 -0.00043 -0.00001 0.00766 D21 -0.12649 -0.00000 -0.00699 0.00703 0.00004 -0.12644 D22 3.05678 0.00000 -0.00276 0.00292 0.00016 3.05694 D23 3.02468 -0.00000 -0.00616 0.00621 0.00005 3.02473 D24 -0.07524 0.00000 -0.00193 0.00210 0.00017 -0.07507 D25 -0.00648 0.00000 -0.00030 0.00031 0.00001 -0.00646 D26 3.13590 0.00000 -0.00041 0.00041 0.00000 3.13590 D27 3.13394 0.00000 -0.00045 0.00045 -0.00000 3.13394 D28 -0.00686 0.00000 -0.00056 0.00055 -0.00001 -0.00688 D29 -3.12049 0.00000 -0.00003 0.00021 0.00018 -3.12031 D30 -1.00395 0.00000 0.00003 0.00018 0.00021 -1.00374 D31 1.05199 0.00000 -0.00005 0.00027 0.00022 1.05221 D32 0.02228 0.00000 0.00012 0.00008 0.00019 0.02247 D33 2.13882 0.00000 0.00018 0.00005 0.00023 2.13904 D34 -2.08843 0.00000 0.00010 0.00014 0.00024 -2.08820 D35 0.00908 -0.00000 -0.00029 0.00029 -0.00000 0.00907 D36 3.13389 -0.00000 -0.00038 0.00037 -0.00001 3.13388 D37 -3.13332 0.00000 -0.00018 0.00019 0.00001 -3.13331 D38 -0.00851 -0.00000 -0.00027 0.00027 0.00000 -0.00850 D39 0.02142 0.00000 0.00221 -0.00212 0.00008 0.02151 D40 -3.11672 0.00000 0.00194 -0.00187 0.00007 -3.11664 D41 3.12186 -0.00000 -0.00197 0.00193 -0.00004 3.12183 D42 -0.01628 -0.00000 -0.00223 0.00218 -0.00005 -0.01632 D43 -1.00426 0.00000 -0.00120 0.00127 0.00007 -1.00419 D44 1.07982 0.00000 -0.00122 0.00129 0.00007 1.07989 D45 -3.10632 0.00000 -0.00103 0.00109 0.00007 -3.10626 D46 2.14082 -0.00000 -0.00147 0.00153 0.00006 2.14088 D47 -2.05829 0.00000 -0.00148 0.00155 0.00007 -2.05822 D48 0.03876 -0.00000 -0.00129 0.00135 0.00006 0.03881 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000351 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-6.246843D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4633 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4637 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,23) 2.0186 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3698 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0778 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4383 -DE/DX = 0.0 ! ! R8 R(3,13) 1.3931 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4163 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4821 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3554 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0813 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0816 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0861 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0961 -DE/DX = 0.0 ! ! R16 R(9,12) 1.0965 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3859 -DE/DX = 0.0 ! ! R18 R(13,20) 1.0084 -DE/DX = 0.0 ! ! R19 R(14,15) 1.2189 -DE/DX = 0.0 ! ! R20 R(14,16) 1.5082 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0921 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0924 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0865 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.6714 -DE/DX = 0.0 ! ! A2 A(2,1,22) 110.8894 -DE/DX = 0.0 ! ! A3 A(2,1,23) 107.6169 -DE/DX = 0.0 ! ! A4 A(6,1,22) 111.0026 -DE/DX = 0.0 ! ! A5 A(6,1,23) 106.5239 -DE/DX = 0.0 ! ! A6 A(22,1,23) 101.7472 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.5017 -DE/DX = 0.0 ! ! A8 A(1,2,21) 118.2182 -DE/DX = 0.0 ! ! A9 A(3,2,21) 120.2703 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.6487 -DE/DX = 0.0 ! ! A11 A(2,3,13) 123.4551 -DE/DX = 0.0 ! ! A12 A(4,3,13) 117.894 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.8275 -DE/DX = 0.0 ! ! A14 A(3,4,9) 120.5572 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.6152 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.4622 -DE/DX = 0.0 ! ! A17 A(4,5,8) 118.191 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.3467 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.8666 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.4639 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.6627 -DE/DX = 0.0 ! ! A22 A(4,9,10) 111.757 -DE/DX = 0.0 ! ! A23 A(4,9,11) 110.42 -DE/DX = 0.0 ! ! A24 A(4,9,12) 110.4352 -DE/DX = 0.0 ! ! A25 A(10,9,11) 108.8116 -DE/DX = 0.0 ! ! A26 A(10,9,12) 108.5406 -DE/DX = 0.0 ! ! A27 A(11,9,12) 106.7207 -DE/DX = 0.0 ! ! A28 A(3,13,14) 127.9647 -DE/DX = 0.0 ! ! A29 A(3,13,20) 116.7351 -DE/DX = 0.0 ! ! A30 A(14,13,20) 115.2615 -DE/DX = 0.0 ! ! A31 A(13,14,15) 122.6397 -DE/DX = 0.0 ! ! A32 A(13,14,16) 113.8964 -DE/DX = 0.0 ! ! A33 A(15,14,16) 123.4636 -DE/DX = 0.0 ! ! A34 A(14,16,17) 110.6746 -DE/DX = 0.0 ! ! A35 A(14,16,18) 110.435 -DE/DX = 0.0 ! ! A36 A(14,16,19) 108.9237 -DE/DX = 0.0 ! ! A37 A(17,16,18) 107.8926 -DE/DX = 0.0 ! ! A38 A(17,16,19) 109.5045 -DE/DX = 0.0 ! ! A39 A(18,16,19) 109.391 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.7037 -DE/DX = 0.0 ! ! D2 D(6,1,2,21) -179.4314 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) -127.5901 -DE/DX = 0.0 ! ! D4 D(22,1,2,21) 51.2748 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) 121.9329 -DE/DX = 0.0 ! ! D6 D(23,1,2,21) -59.2022 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.1414 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 179.7896 -DE/DX = 0.0 ! ! D9 D(22,1,6,5) 128.0993 -DE/DX = 0.0 ! ! D10 D(22,1,6,7) -50.9697 -DE/DX = 0.0 ! ! D11 D(23,1,6,5) -121.9401 -DE/DX = 0.0 ! ! D12 D(23,1,6,7) 58.9909 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -1.5715 -DE/DX = 0.0 ! ! D14 D(1,2,3,13) 178.9811 -DE/DX = 0.0 ! ! D15 D(21,2,3,4) 179.5867 -DE/DX = 0.0 ! ! D16 D(21,2,3,13) 0.1392 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.8925 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -179.0389 -DE/DX = 0.0 ! ! D19 D(13,3,4,5) -179.6291 -DE/DX = 0.0 ! ! D20 D(13,3,4,9) 0.4394 -DE/DX = 0.0 ! ! D21 D(2,3,13,14) -7.2471 -DE/DX = 0.0 ! ! D22 D(2,3,13,20) 175.1406 -DE/DX = 0.0 ! ! D23 D(4,3,13,14) 173.3016 -DE/DX = 0.0 ! ! D24 D(4,3,13,20) -4.3107 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.371 -DE/DX = 0.0 ! ! D26 D(3,4,5,8) 179.6739 -DE/DX = 0.0 ! ! D27 D(9,4,5,6) 179.5618 -DE/DX = 0.0 ! ! D28 D(9,4,5,8) -0.3933 -DE/DX = 0.0 ! ! D29 D(3,4,9,10) -178.7907 -DE/DX = 0.0 ! ! D30 D(3,4,9,11) -57.5219 -DE/DX = 0.0 ! ! D31 D(3,4,9,12) 60.2745 -DE/DX = 0.0 ! ! D32 D(5,4,9,10) 1.2763 -DE/DX = 0.0 ! ! D33 D(5,4,9,11) 122.5451 -DE/DX = 0.0 ! ! D34 D(5,4,9,12) -119.6585 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 0.5201 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 179.5585 -DE/DX = 0.0 ! ! D37 D(8,5,6,1) -179.5258 -DE/DX = 0.0 ! ! D38 D(8,5,6,7) -0.4874 -DE/DX = 0.0 ! ! D39 D(3,13,14,15) 1.2275 -DE/DX = 0.0 ! ! D40 D(3,13,14,16) -178.5747 -DE/DX = 0.0 ! ! D41 D(20,13,14,15) 178.8696 -DE/DX = 0.0 ! ! D42 D(20,13,14,16) -0.9326 -DE/DX = 0.0 ! ! D43 D(13,14,16,17) -57.5397 -DE/DX = 0.0 ! ! D44 D(13,14,16,18) 61.8691 -DE/DX = 0.0 ! ! D45 D(13,14,16,19) -177.9791 -DE/DX = 0.0 ! ! D46 D(15,14,16,17) 122.66 -DE/DX = 0.0 ! ! D47 D(15,14,16,18) -117.9313 -DE/DX = 0.0 ! ! D48 D(15,14,16,19) 2.2206 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010739 0.002460 -0.015504 2 6 0 -0.005907 0.020918 1.447590 3 6 0 1.153783 0.019900 2.176672 4 6 0 2.408711 -0.034465 1.476071 5 6 0 2.448969 -0.067053 0.060680 6 6 0 1.313731 -0.055797 -0.679790 7 1 0 1.340850 -0.073501 -1.760877 8 1 0 3.415878 -0.102251 -0.422193 9 6 0 3.688369 -0.059061 2.223302 10 1 0 4.544424 -0.078856 1.555135 11 1 0 3.768170 0.819314 2.874044 12 1 0 3.734295 -0.939710 2.875004 13 7 0 1.185702 0.057716 3.568861 14 6 0 0.124297 0.239028 4.441392 15 8 0 -1.025440 0.372709 4.059256 16 6 0 0.525167 0.259625 5.895154 17 1 0 1.040787 -0.664152 6.166056 18 1 0 1.203685 1.092812 6.091924 19 1 0 -0.367214 0.369300 6.505231 20 1 0 2.091717 -0.023117 4.004231 21 1 0 -0.960977 0.054327 1.946002 22 1 0 -0.601572 0.813254 -0.423100 23 35 0 -1.014105 -1.629083 -0.617600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463305 0.000000 3 C 2.472344 1.369833 0.000000 4 C 2.824257 2.415421 1.438278 0.000000 5 C 2.440411 2.820935 2.482436 1.416338 0.000000 6 C 1.463714 2.504611 2.861938 2.418093 1.355430 7 H 2.195744 3.480939 3.943097 3.408766 2.132145 8 H 3.430937 3.901265 3.447621 2.149973 1.081350 9 C 4.305926 3.775686 2.536245 1.482054 2.492611 10 H 4.798731 4.552695 3.448551 2.137636 2.573803 11 H 4.809888 4.112889 2.821420 2.128707 3.231246 12 H 4.807036 4.116969 2.840346 2.129239 3.214656 13 N 3.772434 2.433326 1.393068 2.425699 3.730783 14 C 4.464614 3.004558 2.497361 3.753195 4.968744 15 O 4.220713 2.825598 2.901312 4.316484 5.315404 16 C 5.938573 4.485515 3.778854 4.812746 6.152139 17 H 6.302146 4.881476 4.049183 4.925818 6.294054 18 H 6.317647 4.917510 4.059905 4.901932 6.266731 19 H 6.541972 5.082484 4.601298 5.758580 7.046526 20 H 4.526521 3.307322 2.054640 2.547982 3.959944 21 H 2.189618 1.077817 2.127582 3.403457 3.898321 22 H 1.094736 2.117096 3.235660 3.658864 3.211664 23 Br 2.018603 2.829131 3.902158 4.317631 3.859130 6 7 8 9 10 6 C 0.000000 7 H 1.081572 0.000000 8 H 2.118381 2.469543 0.000000 9 C 3.750582 4.624364 2.659842 0.000000 10 H 3.928460 4.610733 2.276838 1.086126 0.000000 11 H 4.406793 5.307682 3.440722 1.096073 1.774486 12 H 4.390558 5.288695 3.416758 1.096524 1.771844 13 N 4.252095 5.333610 4.574689 2.843854 3.918514 14 C 5.265755 6.328176 5.882638 4.208490 5.288577 15 O 5.302254 6.298602 6.327265 5.077120 6.123554 16 C 6.629572 7.706564 6.956726 4.856944 5.924927 17 H 6.878241 7.954569 7.025796 4.787602 5.820535 18 H 6.869317 7.940125 6.982527 4.739905 5.754632 19 H 7.391266 8.452343 7.907171 5.913220 6.987738 20 H 4.748304 5.814019 4.620919 2.392132 3.466547 21 H 3.475803 4.365283 4.978928 4.658989 5.520866 22 H 2.118850 2.519719 4.120444 5.115465 5.584850 23 Br 2.810323 3.045116 4.689792 5.713927 6.166135 11 12 13 14 15 11 H 0.000000 12 H 1.759350 0.000000 13 N 2.780636 2.823406 0.000000 14 C 4.008880 4.107929 1.385917 0.000000 15 O 4.958112 5.077399 2.286670 1.218931 0.000000 16 C 4.467374 4.567079 2.426668 1.508160 2.405762 17 H 4.525111 4.261683 2.699540 2.151779 3.127775 18 H 4.123849 4.569869 2.727195 2.149019 3.101497 19 H 5.521724 5.631557 3.336301 2.125556 2.532995 20 H 2.190321 2.193937 1.008436 2.032381 3.142670 21 H 4.879682 4.888429 2.691081 2.727436 2.138076 22 H 5.474106 5.722772 4.438574 4.951758 4.523855 23 Br 6.407525 5.934714 5.021045 5.511732 5.087267 16 17 18 19 20 16 C 0.000000 17 H 1.092069 0.000000 18 H 1.092386 1.766057 0.000000 19 H 1.086539 1.779194 1.778207 0.000000 20 H 2.471763 2.487743 2.528311 3.529212 0.000000 21 H 4.224521 4.725688 4.790917 4.608507 3.682560 22 H 6.441769 6.949608 6.766287 6.946495 5.249246 23 Br 6.953600 7.153437 7.572649 7.426084 5.795393 21 22 23 21 H 0.000000 22 H 2.513520 0.000000 23 Br 3.067368 2.484557 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 -1.361844 0.109343 0.837414 2 6 0 -0.013571 -0.376537 0.541872 3 6 0 0.979379 0.473017 0.131080 4 6 0 0.667111 1.866316 -0.041688 5 6 0 -0.634522 2.356896 0.224947 6 6 0 -1.628391 1.535342 0.642637 7 1 0 -2.621636 1.907660 0.853924 8 1 0 -0.820848 3.412954 0.085874 9 6 0 1.703615 2.818976 -0.504920 10 1 0 1.320054 3.833334 -0.565132 11 1 0 2.564876 2.806438 0.172906 12 1 0 2.076451 2.527897 -1.494178 13 7 0 2.281079 0.058219 -0.141241 14 6 0 2.840032 -1.191742 0.073085 15 8 0 2.205655 -2.125524 0.532878 16 6 0 4.296065 -1.283557 -0.309124 17 1 0 4.436571 -1.018019 -1.359059 18 1 0 4.892803 -0.595364 0.293869 19 1 0 4.640561 -2.300541 -0.142894 20 1 0 2.911334 0.754104 -0.509296 21 1 0 0.189863 -1.426789 0.673307 22 1 0 -1.685915 -0.218340 1.830413 23 35 0 -2.645833 -0.883857 -0.362454 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9999246 0.3982021 0.3003653 ********************************************************************** 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 -- -482.85198 -62.50587 -56.32641 -56.32147 -56.32143 Alpha occ. eigenvalues -- -19.12906 -14.38796 -10.31221 -10.29171 -10.28513 Alpha occ. eigenvalues -- -10.28340 -10.25968 -10.24950 -10.23413 -10.21081 Alpha occ. eigenvalues -- -10.18643 -8.72392 -6.55695 -6.54133 -6.54115 Alpha occ. eigenvalues -- -2.66667 -2.66239 -2.66224 -2.64985 -2.64985 Alpha occ. eigenvalues -- -1.08156 -0.99048 -0.92665 -0.86347 -0.82282 Alpha occ. eigenvalues -- -0.79935 -0.76212 -0.73363 -0.68714 -0.65902 Alpha occ. eigenvalues -- -0.61840 -0.59147 -0.54291 -0.53136 -0.51384 Alpha occ. eigenvalues -- -0.50425 -0.48876 -0.48065 -0.46749 -0.45183 Alpha occ. eigenvalues -- -0.44914 -0.44528 -0.42150 -0.41584 -0.40956 Alpha occ. eigenvalues -- -0.40720 -0.37517 -0.35246 -0.32335 -0.31764 Alpha occ. eigenvalues -- -0.29466 -0.28024 Alpha virt. eigenvalues -- -0.17849 -0.06558 -0.05516 -0.01206 -0.00654 Alpha virt. eigenvalues -- 0.00365 0.01333 0.02720 0.03003 0.03565 Alpha virt. eigenvalues -- 0.04123 0.04608 0.04866 0.05182 0.05705 Alpha virt. eigenvalues -- 0.06179 0.06427 0.06943 0.07284 0.07567 Alpha virt. eigenvalues -- 0.08427 0.08958 0.09617 0.09766 0.10237 Alpha virt. eigenvalues -- 0.10775 0.11058 0.12067 0.13412 0.13721 Alpha virt. eigenvalues -- 0.13895 0.14303 0.14376 0.15223 0.16283 Alpha virt. eigenvalues -- 0.16371 0.16881 0.17413 0.17608 0.18372 Alpha virt. eigenvalues -- 0.18576 0.18740 0.19721 0.19819 0.19939 Alpha virt. eigenvalues -- 0.20689 0.21078 0.21362 0.21904 0.22294 Alpha virt. eigenvalues -- 0.22843 0.23063 0.24200 0.24425 0.24819 Alpha virt. eigenvalues -- 0.25874 0.26529 0.27243 0.27336 0.27786 Alpha virt. eigenvalues -- 0.28784 0.28917 0.29964 0.30544 0.31569 Alpha virt. eigenvalues -- 0.32527 0.32954 0.33448 0.33923 0.35385 Alpha virt. eigenvalues -- 0.35679 0.36220 0.37829 0.37850 0.38959 Alpha virt. eigenvalues -- 0.40236 0.40687 0.41648 0.41987 0.44071 Alpha virt. eigenvalues -- 0.44338 0.44844 0.46535 0.46610 0.47493 Alpha virt. eigenvalues -- 0.47770 0.49394 0.50405 0.51438 0.52268 Alpha virt. eigenvalues -- 0.52764 0.53194 0.53499 0.54366 0.55611 Alpha virt. eigenvalues -- 0.56494 0.57284 0.57550 0.57967 0.58233 Alpha virt. eigenvalues -- 0.60397 0.61737 0.62189 0.62365 0.63376 Alpha virt. eigenvalues -- 0.63559 0.64375 0.64729 0.66059 0.66175 Alpha virt. eigenvalues -- 0.68365 0.68658 0.69318 0.69810 0.70968 Alpha virt. eigenvalues -- 0.71610 0.72769 0.73680 0.74324 0.74657 Alpha virt. eigenvalues -- 0.76139 0.76791 0.77974 0.78563 0.80290 Alpha virt. eigenvalues -- 0.80647 0.81002 0.82300 0.82770 0.83658 Alpha virt. eigenvalues -- 0.85450 0.86629 0.88859 0.91667 0.92633 Alpha virt. eigenvalues -- 0.93316 0.95214 0.98896 0.99517 1.00232 Alpha virt. eigenvalues -- 1.01311 1.02752 1.05952 1.06841 1.07676 Alpha virt. eigenvalues -- 1.09526 1.10171 1.11003 1.12561 1.12894 Alpha virt. eigenvalues -- 1.13855 1.14487 1.16131 1.17266 1.18274 Alpha virt. eigenvalues -- 1.21031 1.21536 1.22964 1.24306 1.24455 Alpha virt. eigenvalues -- 1.26171 1.27739 1.28180 1.28422 1.30918 Alpha virt. eigenvalues -- 1.31414 1.32797 1.32942 1.34364 1.38984 Alpha virt. eigenvalues -- 1.39792 1.42268 1.43027 1.44411 1.45265 Alpha virt. eigenvalues -- 1.50005 1.51335 1.51933 1.57390 1.57916 Alpha virt. eigenvalues -- 1.58365 1.60743 1.63302 1.64780 1.67726 Alpha virt. eigenvalues -- 1.69677 1.71060 1.72643 1.75512 1.77956 Alpha virt. eigenvalues -- 1.78873 1.80666 1.82516 1.83870 1.85362 Alpha virt. eigenvalues -- 1.87227 1.87332 1.90124 1.91769 1.93431 Alpha virt. eigenvalues -- 1.94122 1.96542 1.97673 1.98412 2.01057 Alpha virt. eigenvalues -- 2.03898 2.04765 2.05591 2.07209 2.11027 Alpha virt. eigenvalues -- 2.12187 2.16280 2.17726 2.19169 2.21311 Alpha virt. eigenvalues -- 2.24102 2.25506 2.26780 2.28182 2.29196 Alpha virt. eigenvalues -- 2.32833 2.33412 2.34901 2.37321 2.38534 Alpha virt. eigenvalues -- 2.39834 2.46531 2.48185 2.52480 2.54757 Alpha virt. eigenvalues -- 2.60073 2.60917 2.62674 2.64253 2.64635 Alpha virt. eigenvalues -- 2.67654 2.69898 2.72389 2.75078 2.77459 Alpha virt. eigenvalues -- 2.78044 2.80373 2.81717 2.84279 2.86052 Alpha virt. eigenvalues -- 2.86739 2.88239 2.91490 2.92961 2.95203 Alpha virt. eigenvalues -- 2.97242 3.04644 3.07198 3.08605 3.11689 Alpha virt. eigenvalues -- 3.12718 3.14912 3.15476 3.17137 3.20116 Alpha virt. eigenvalues -- 3.22542 3.23279 3.26324 3.27803 3.28799 Alpha virt. eigenvalues -- 3.30439 3.32382 3.34203 3.35905 3.37325 Alpha virt. eigenvalues -- 3.38285 3.39883 3.42233 3.43211 3.44341 Alpha virt. eigenvalues -- 3.45685 3.47036 3.47596 3.50102 3.50516 Alpha virt. eigenvalues -- 3.52601 3.52619 3.55922 3.56962 3.57599 Alpha virt. eigenvalues -- 3.58482 3.59231 3.60540 3.65385 3.66428 Alpha virt. eigenvalues -- 3.69467 3.70626 3.71351 3.72777 3.74794 Alpha virt. eigenvalues -- 3.77117 3.79167 3.81839 3.85997 3.88426 Alpha virt. eigenvalues -- 3.90697 3.92314 3.93636 4.01842 4.04341 Alpha virt. eigenvalues -- 4.12638 4.15029 4.16988 4.19178 4.27431 Alpha virt. eigenvalues -- 4.32405 4.34594 4.36385 4.44581 4.54560 Alpha virt. eigenvalues -- 4.65030 4.82554 4.95583 5.03109 5.04315 Alpha virt. eigenvalues -- 5.06992 5.11606 5.14371 5.34362 5.42118 Alpha virt. eigenvalues -- 5.53245 5.71720 6.09263 6.20293 6.21058 Alpha virt. eigenvalues -- 6.29067 6.30565 6.35701 6.80681 6.85424 Alpha virt. eigenvalues -- 6.89676 7.04247 7.22154 7.28477 7.55146 Alpha virt. eigenvalues -- 7.58625 7.72097 23.66108 23.82743 23.92534 Alpha virt. eigenvalues -- 23.93601 23.98495 24.03277 24.08586 24.14624 Alpha virt. eigenvalues -- 24.22593 35.69753 48.05777 50.01392 289.75541 Alpha virt. eigenvalues -- 289.78886 289.953311020.89007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.729949 -0.702162 -1.239645 -1.109100 -0.674842 -0.287414 2 C -0.702162 7.442042 0.717784 -1.987798 0.398722 -0.111100 3 C -1.239645 0.717784 11.021238 -3.356014 0.368041 -0.377638 4 C -1.109100 -1.987798 -3.356014 12.620514 -1.252244 0.487108 5 C -0.674842 0.398722 0.368041 -1.252244 6.824329 0.320876 6 C -0.287414 -0.111100 -0.377638 0.487108 0.320876 5.629471 7 H -0.008017 -0.012573 -0.010843 0.015372 -0.021973 0.394365 8 H 0.009225 0.000953 0.000996 -0.050314 0.399498 -0.011172 9 C 0.068450 -0.204244 -0.636358 0.393522 -0.331834 -0.081036 10 H 0.000993 -0.002170 0.048712 -0.091688 -0.000188 0.017616 11 H 0.007851 0.004611 -0.084051 0.039783 -0.012281 -0.003847 12 H -0.002024 -0.002511 -0.024759 0.006630 0.005817 -0.000411 13 N 0.043825 0.042723 -0.053624 -0.196436 0.041521 0.001128 14 C -0.201417 -0.062749 0.180212 -0.200917 0.092536 0.019796 15 O 0.101408 0.263325 -0.409579 -0.075704 0.006047 0.000609 16 C -0.058723 -0.032984 -0.091878 0.004351 0.056717 0.002847 17 H 0.000468 0.007194 0.001288 -0.008893 -0.000249 -0.000126 18 H -0.000056 0.003826 -0.002995 -0.003816 0.000430 -0.000067 19 H 0.000466 0.002546 -0.000974 0.000079 -0.000191 0.000046 20 H 0.004926 0.020022 -0.041372 -0.013256 -0.001383 0.000525 21 H -0.026980 0.402053 -0.035978 0.013652 0.000742 0.006525 22 H 0.368896 0.010483 -0.000863 -0.007391 0.002791 -0.026761 23 Br 0.236337 -0.061545 -0.009510 -0.011559 0.009467 0.009921 7 8 9 10 11 12 1 C -0.008017 0.009225 0.068450 0.000993 0.007851 -0.002024 2 C -0.012573 0.000953 -0.204244 -0.002170 0.004611 -0.002511 3 C -0.010843 0.000996 -0.636358 0.048712 -0.084051 -0.024759 4 C 0.015372 -0.050314 0.393522 -0.091688 0.039783 0.006630 5 C -0.021973 0.399498 -0.331834 -0.000188 -0.012281 0.005817 6 C 0.394365 -0.011172 -0.081036 0.017616 -0.003847 -0.000411 7 H 0.475328 -0.004495 0.001767 -0.000060 0.000016 0.000009 8 H -0.004495 0.503234 -0.001708 0.004559 0.000087 0.000250 9 C 0.001767 -0.001708 6.223900 0.395257 0.411176 0.373083 10 H -0.000060 0.004559 0.395257 0.482477 -0.013524 -0.014365 11 H 0.000016 0.000087 0.411176 -0.013524 0.477162 -0.028866 12 H 0.000009 0.000250 0.373083 -0.014365 -0.028866 0.474462 13 N 0.000203 -0.000107 0.050758 -0.000696 0.003623 0.002248 14 C -0.000298 -0.000133 -0.002926 -0.000100 -0.001424 0.002807 15 O 0.000007 -0.000007 -0.003346 0.000017 -0.000127 0.000031 16 C -0.000023 0.000006 -0.064888 0.000635 -0.002934 0.000203 17 H 0.000000 0.000000 -0.002417 -0.000002 0.000049 -0.000005 18 H 0.000000 0.000000 -0.002680 -0.000002 -0.000067 0.000049 19 H -0.000000 0.000000 0.000456 -0.000000 -0.000003 -0.000001 20 H 0.000002 -0.000060 -0.013997 0.000082 -0.000865 0.001215 21 H -0.000107 0.000040 -0.001499 0.000014 -0.000004 0.000007 22 H -0.003935 -0.000281 -0.000867 -0.000000 0.000015 -0.000012 23 Br -0.003918 -0.000260 0.000533 -0.000017 0.000015 0.000111 13 14 15 16 17 18 1 C 0.043825 -0.201417 0.101408 -0.058723 0.000468 -0.000056 2 C 0.042723 -0.062749 0.263325 -0.032984 0.007194 0.003826 3 C -0.053624 0.180212 -0.409579 -0.091878 0.001288 -0.002995 4 C -0.196436 -0.200917 -0.075704 0.004351 -0.008893 -0.003816 5 C 0.041521 0.092536 0.006047 0.056717 -0.000249 0.000430 6 C 0.001128 0.019796 0.000609 0.002847 -0.000126 -0.000067 7 H 0.000203 -0.000298 0.000007 -0.000023 0.000000 0.000000 8 H -0.000107 -0.000133 -0.000007 0.000006 0.000000 0.000000 9 C 0.050758 -0.002926 -0.003346 -0.064888 -0.002417 -0.002680 10 H -0.000696 -0.000100 0.000017 0.000635 -0.000002 -0.000002 11 H 0.003623 -0.001424 -0.000127 -0.002934 0.000049 -0.000067 12 H 0.002248 0.002807 0.000031 0.000203 -0.000005 0.000049 13 N 6.669853 0.419812 -0.000145 -0.069090 0.003988 0.001664 14 C 0.419812 4.967922 0.393254 -0.215342 -0.013535 -0.019756 15 O -0.000145 0.393254 8.221464 0.020746 0.000642 0.000252 16 C -0.069090 -0.215342 0.020746 5.875597 0.382838 0.392447 17 H 0.003988 -0.013535 0.000642 0.382838 0.507501 -0.026898 18 H 0.001664 -0.019756 0.000252 0.392447 -0.026898 0.507823 19 H 0.003536 -0.061847 0.004198 0.435249 -0.021032 -0.020757 20 H 0.381819 -0.035071 0.006691 0.029278 0.000904 0.000815 21 H -0.010124 -0.004627 0.001419 0.002841 -0.000016 -0.000004 22 H -0.000280 0.001967 0.000006 0.000245 0.000000 -0.000000 23 Br 0.000641 -0.010783 0.000827 -0.002304 -0.000009 -0.000002 19 20 21 22 23 1 C 0.000466 0.004926 -0.026980 0.368896 0.236337 2 C 0.002546 0.020022 0.402053 0.010483 -0.061545 3 C -0.000974 -0.041372 -0.035978 -0.000863 -0.009510 4 C 0.000079 -0.013256 0.013652 -0.007391 -0.011559 5 C -0.000191 -0.001383 0.000742 0.002791 0.009467 6 C 0.000046 0.000525 0.006525 -0.026761 0.009921 7 H -0.000000 0.000002 -0.000107 -0.003935 -0.003918 8 H 0.000000 -0.000060 0.000040 -0.000281 -0.000260 9 C 0.000456 -0.013997 -0.001499 -0.000867 0.000533 10 H -0.000000 0.000082 0.000014 -0.000000 -0.000017 11 H -0.000003 -0.000865 -0.000004 0.000015 0.000015 12 H -0.000001 0.001215 0.000007 -0.000012 0.000111 13 N 0.003536 0.381819 -0.010124 -0.000280 0.000641 14 C -0.061847 -0.035071 -0.004627 0.001967 -0.010783 15 O 0.004198 0.006691 0.001419 0.000006 0.000827 16 C 0.435249 0.029278 0.002841 0.000245 -0.002304 17 H -0.021032 0.000904 -0.000016 0.000000 -0.000009 18 H -0.020757 0.000815 -0.000004 -0.000000 -0.000002 19 H 0.501540 -0.000390 0.000049 0.000000 -0.000006 20 H -0.000390 0.379882 -0.000168 0.000009 0.000064 21 H 0.000049 -0.000168 0.448622 -0.004036 -0.004881 22 H 0.000000 0.000009 -0.004036 0.467065 -0.036272 23 Br -0.000006 0.000064 -0.004881 -0.036272 34.857504 Mulliken charges: 1 1 C -0.262416 2 C -0.136446 3 C 0.037809 4 C 0.784118 5 C -0.232352 6 C 0.008737 7 H 0.179173 8 H 0.149687 9 C -0.571102 10 H 0.172453 11 H 0.203603 12 H 0.206031 13 N -0.336839 14 C 0.752617 15 O -0.532035 16 C -0.665835 17 H 0.168310 18 H 0.169795 19 H 0.157037 20 H 0.280328 21 H 0.212458 22 H 0.229222 23 Br 0.025646 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033194 2 C 0.076012 3 C 0.037809 4 C 0.784118 5 C -0.082664 6 C 0.187910 9 C 0.010985 13 N -0.056511 14 C 0.752617 15 O -0.532035 16 C -0.170693 23 Br 0.025646 Electronic spatial extent (au): = 3402.3788 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4698 Y= 9.6208 Z= 0.2712 Tot= 10.2310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.8629 YY= -66.2460 ZZ= -77.6391 XY= 6.6538 XZ= -10.0410 YZ= 1.4083 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.3865 YY= -1.9967 ZZ= -13.3898 XY= 6.6538 XZ= -10.0410 YZ= 1.4083 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.7377 YYY= 52.2682 ZZZ= -8.3287 XYY= -26.8369 XXY= 9.9058 XXZ= -14.7841 XZZ= -26.6999 YZZ= -8.1507 YYZ= -14.3428 XYZ= -3.3412 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2181.2020 YYYY= -1062.1953 ZZZZ= -188.0052 XXXY= 38.5954 XXXZ= -15.6841 YYYX= 122.6268 YYYZ= 6.4503 ZZZX= 6.4236 ZZZY= 1.9240 XXYY= -578.0769 XXZZ= -444.2804 YYZZ= -236.8812 XXYZ= 33.1118 YYXZ= -17.8755 ZZXY= 33.7715 N-N= 9.509586652722D+02 E-N=-9.152187053346D+03 KE= 3.048752888625D+03 B after Tr= 0.071099 -0.092516 0.008054 Rot= 0.999925 0.008791 0.002053 -0.008216 Ang= 1.40 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,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,5,B7,4,A6,3,D5,0 C,4,B8,3,A7,2,D6,0 H,9,B9,4,A8,3,D7,0 H,9,B10,4,A9,3,D8,0 H,9,B11,4,A10,3,D9,0 N,3,B12,4,A11,5,D10,0 C,13,B13,3,A12,4,D11,0 O,14,B14,13,A13,3,D12,0 C,14,B15,13,A14,3,D13,0 H,16,B16,14,A15,13,D14,0 H,16,B17,14,A16,13,D15,0 H,16,B18,14,A17,13,D16,0 H,13,B19,3,A18,4,D17,0 H,2,B20,3,A19,4,D18,0 H,1,B21,2,A20,3,D19,0 Br,1,B22,2,A21,3,D20,0 Variables: B1=1.46330523 B2=1.36983263 B3=1.43827772 B4=1.41633756 B5=1.46371382 B6=1.08157192 B7=1.08134997 B8=1.48205408 B9=1.08612552 B10=1.09607301 B11=1.09652448 B12=1.39306811 B13=1.385917 B14=1.21893086 B15=1.50816032 B16=1.09206907 B17=1.09238583 B18=1.08653911 B19=1.00843648 B20=1.07781696 B21=1.0947361 B22=2.01860266 A1=121.50174816 A2=118.64868074 A3=120.82753581 A4=117.67136325 A5=118.46388543 A6=118.191043 A7=120.55721182 A8=111.75702362 A9=110.42003215 A10=110.43520443 A11=117.89401861 A12=127.96466098 A13=122.63965393 A14=113.89642409 A15=110.67462315 A16=110.43504763 A17=108.92369521 A18=116.73508504 A19=120.27025149 A20=110.88939275 A21=107.61690138 D1=-1.57146485 D2=0.89254494 D3=1.70367447 D4=179.78956529 D5=179.67387777 D6=-179.03894893 D7=-178.7907137 D8=-57.5218874 D9=60.27451947 D10=-179.62910058 D11=173.30159347 D12=1.22750759 D13=-178.57469531 D14=-57.5396639 D15=61.86908258 D16=-177.97908536 D17=-4.31071964 D18=179.58665365 D19=-127.59010513 D20=121.93290988 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C9H11Br1N1O1(1+)\ANZOVI NO\12-May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Wa ter)\\C9H11ONBr(+1) 2-methylacetanilide arenium 5-bromo H2O\\1,1\C,0.0 107389388,0.0024595489,-0.0155037815\C,-0.005907057,0.0209182001,1.447 5903302\C,1.153782839,0.0198999072,2.1766717662\C,2.4087112881,-0.0344 6459,1.4760706693\C,2.4489693509,-0.0670527642,0.0606804798\C,1.313730 7832,-0.0557965584,-0.6797903368\H,1.3408496348,-0.0735013091,-1.76087 72572\H,3.4158778863,-0.1022506042,-0.4221929518\C,3.6883691244,-0.059 0614677,2.2233023002\H,4.5444237904,-0.0788559352,1.5551352344\H,3.768 1695386,0.8193140641,2.8740437019\H,3.7342953386,-0.9397098275,2.87500 4069\N,1.1857023987,0.0577156868,3.5688606421\C,0.1242968848,0.2390276 5,4.4413915735\O,-1.0254397515,0.3727094847,4.059256417\C,0.525167127, 0.2596245018,5.8951544077\H,1.0407867446,-0.6641523721,6.1660557796\H, 1.2036853572,1.0928121909,6.0919235314\H,-0.3672144544,0.3693004507,6. 5052310715\H,2.0917170759,-0.023117035,4.0042313025\H,-0.9609774772,0. 0543272247,1.9460015382\H,-0.6015722749,0.8132537304,-0.4231002724\Br, -1.0141050481,-1.6290830847,-0.6176002449\\Version=ES64L-G16RevC.01\St ate=1-A\HF=-3053.6496443\RMSD=2.018e-09\RMSF=5.470e-06\Dipole=3.897826 3,1.0044707,0.011092\Quadrupole=2.1506896,-11.4155584,9.2648688,3.5581 279,8.5286601,-1.2626177\PG=C01 [X(C9H11Br1N1O1)]\\@ The archive entry for this job was punched. I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 4 hours 42 minutes 29.6 seconds. Elapsed time: 0 days 4 hours 43 minutes 31.7 seconds. File lengths (MBytes): RWF= 169 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 17:32:02 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-1704971/385007/Gau-130898.chk" ----------------------------------------------------- C9H11ONBr(+1) 2-methylacetanilide arenium 5-bromo H2O ----------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0107389388,0.0024595489,-0.0155037815 C,0,-0.005907057,0.0209182001,1.4475903302 C,0,1.153782839,0.0198999072,2.1766717662 C,0,2.4087112881,-0.03446459,1.4760706693 C,0,2.4489693509,-0.0670527642,0.0606804798 C,0,1.3137307832,-0.0557965584,-0.6797903368 H,0,1.3408496348,-0.0735013091,-1.7608772572 H,0,3.4158778863,-0.1022506042,-0.4221929518 C,0,3.6883691244,-0.0590614677,2.2233023002 H,0,4.5444237904,-0.0788559352,1.5551352344 H,0,3.7681695386,0.8193140641,2.8740437019 H,0,3.7342953386,-0.9397098275,2.875004069 N,0,1.1857023987,0.0577156868,3.5688606421 C,0,0.1242968848,0.23902765,4.4413915735 O,0,-1.0254397515,0.3727094847,4.059256417 C,0,0.525167127,0.2596245018,5.8951544077 H,0,1.0407867446,-0.6641523721,6.1660557796 H,0,1.2036853572,1.0928121909,6.0919235314 H,0,-0.3672144544,0.3693004507,6.5052310715 H,0,2.0917170759,-0.023117035,4.0042313025 H,0,-0.9609774772,0.0543272247,1.9460015382 H,0,-0.6015722749,0.8132537304,-0.4231002724 Br,0,-1.0141050481,-1.6290830847,-0.6176002449 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4633 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4637 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0947 calculate D2E/DX2 analytically ! ! R4 R(1,23) 2.0186 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3698 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.0778 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4383 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.3931 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4163 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4821 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3554 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0813 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0816 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0861 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0961 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.0965 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.3859 calculate D2E/DX2 analytically ! ! R18 R(13,20) 1.0084 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.2189 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.5082 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0921 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0924 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.0865 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.6714 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 110.8894 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 107.6169 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 111.0026 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 106.5239 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 101.7472 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.5017 calculate D2E/DX2 analytically ! ! A8 A(1,2,21) 118.2182 calculate D2E/DX2 analytically ! ! A9 A(3,2,21) 120.2703 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.6487 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 123.4551 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 117.894 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.8275 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 120.5572 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.6152 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.4622 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 118.191 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 120.3467 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.8666 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 118.4639 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 121.6627 calculate D2E/DX2 analytically ! ! A22 A(4,9,10) 111.757 calculate D2E/DX2 analytically ! ! A23 A(4,9,11) 110.42 calculate D2E/DX2 analytically ! ! A24 A(4,9,12) 110.4352 calculate D2E/DX2 analytically ! ! A25 A(10,9,11) 108.8116 calculate D2E/DX2 analytically ! ! A26 A(10,9,12) 108.5406 calculate D2E/DX2 analytically ! ! A27 A(11,9,12) 106.7207 calculate D2E/DX2 analytically ! ! A28 A(3,13,14) 127.9647 calculate D2E/DX2 analytically ! ! A29 A(3,13,20) 116.7351 calculate D2E/DX2 analytically ! ! A30 A(14,13,20) 115.2615 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 122.6397 calculate D2E/DX2 analytically ! ! A32 A(13,14,16) 113.8964 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 123.4636 calculate D2E/DX2 analytically ! ! A34 A(14,16,17) 110.6746 calculate D2E/DX2 analytically ! ! A35 A(14,16,18) 110.435 calculate D2E/DX2 analytically ! ! A36 A(14,16,19) 108.9237 calculate D2E/DX2 analytically ! ! A37 A(17,16,18) 107.8926 calculate D2E/DX2 analytically ! ! A38 A(17,16,19) 109.5045 calculate D2E/DX2 analytically ! ! A39 A(18,16,19) 109.391 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.7037 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,21) -179.4314 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) -127.5901 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,21) 51.2748 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,3) 121.9329 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,21) -59.2022 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.1414 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 179.7896 calculate D2E/DX2 analytically ! ! D9 D(22,1,6,5) 128.0993 calculate D2E/DX2 analytically ! ! D10 D(22,1,6,7) -50.9697 calculate D2E/DX2 analytically ! ! D11 D(23,1,6,5) -121.9401 calculate D2E/DX2 analytically ! ! D12 D(23,1,6,7) 58.9909 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -1.5715 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,13) 178.9811 calculate D2E/DX2 analytically ! ! D15 D(21,2,3,4) 179.5867 calculate D2E/DX2 analytically ! ! D16 D(21,2,3,13) 0.1392 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.8925 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) -179.0389 calculate D2E/DX2 analytically ! ! D19 D(13,3,4,5) -179.6291 calculate D2E/DX2 analytically ! ! D20 D(13,3,4,9) 0.4394 calculate D2E/DX2 analytically ! ! D21 D(2,3,13,14) -7.2471 calculate D2E/DX2 analytically ! ! D22 D(2,3,13,20) 175.1406 calculate D2E/DX2 analytically ! ! D23 D(4,3,13,14) 173.3016 calculate D2E/DX2 analytically ! ! D24 D(4,3,13,20) -4.3107 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.371 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,8) 179.6739 calculate D2E/DX2 analytically ! ! D27 D(9,4,5,6) 179.5618 calculate D2E/DX2 analytically ! ! D28 D(9,4,5,8) -0.3933 calculate D2E/DX2 analytically ! ! D29 D(3,4,9,10) -178.7907 calculate D2E/DX2 analytically ! ! D30 D(3,4,9,11) -57.5219 calculate D2E/DX2 analytically ! ! D31 D(3,4,9,12) 60.2745 calculate D2E/DX2 analytically ! ! D32 D(5,4,9,10) 1.2763 calculate D2E/DX2 analytically ! ! D33 D(5,4,9,11) 122.5451 calculate D2E/DX2 analytically ! ! D34 D(5,4,9,12) -119.6585 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) 0.5201 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) 179.5585 calculate D2E/DX2 analytically ! ! D37 D(8,5,6,1) -179.5258 calculate D2E/DX2 analytically ! ! D38 D(8,5,6,7) -0.4874 calculate D2E/DX2 analytically ! ! D39 D(3,13,14,15) 1.2275 calculate D2E/DX2 analytically ! ! D40 D(3,13,14,16) -178.5747 calculate D2E/DX2 analytically ! ! D41 D(20,13,14,15) 178.8696 calculate D2E/DX2 analytically ! ! D42 D(20,13,14,16) -0.9326 calculate D2E/DX2 analytically ! ! D43 D(13,14,16,17) -57.5397 calculate D2E/DX2 analytically ! ! D44 D(13,14,16,18) 61.8691 calculate D2E/DX2 analytically ! ! D45 D(13,14,16,19) -177.9791 calculate D2E/DX2 analytically ! ! D46 D(15,14,16,17) 122.66 calculate D2E/DX2 analytically ! ! D47 D(15,14,16,18) -117.9313 calculate D2E/DX2 analytically ! ! D48 D(15,14,16,19) 2.2206 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 0.010739 0.002460 -0.015504 2 6 0 -0.005907 0.020918 1.447590 3 6 0 1.153783 0.019900 2.176672 4 6 0 2.408711 -0.034465 1.476071 5 6 0 2.448969 -0.067053 0.060680 6 6 0 1.313731 -0.055797 -0.679790 7 1 0 1.340850 -0.073501 -1.760877 8 1 0 3.415878 -0.102251 -0.422193 9 6 0 3.688369 -0.059061 2.223302 10 1 0 4.544424 -0.078856 1.555135 11 1 0 3.768170 0.819314 2.874044 12 1 0 3.734295 -0.939710 2.875004 13 7 0 1.185702 0.057716 3.568861 14 6 0 0.124297 0.239028 4.441392 15 8 0 -1.025440 0.372709 4.059256 16 6 0 0.525167 0.259625 5.895154 17 1 0 1.040787 -0.664152 6.166056 18 1 0 1.203685 1.092812 6.091924 19 1 0 -0.367214 0.369300 6.505231 20 1 0 2.091717 -0.023117 4.004231 21 1 0 -0.960977 0.054327 1.946002 22 1 0 -0.601572 0.813254 -0.423100 23 35 0 -1.014105 -1.629083 -0.617600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463305 0.000000 3 C 2.472344 1.369833 0.000000 4 C 2.824257 2.415421 1.438278 0.000000 5 C 2.440411 2.820935 2.482436 1.416338 0.000000 6 C 1.463714 2.504611 2.861938 2.418093 1.355430 7 H 2.195744 3.480939 3.943097 3.408766 2.132145 8 H 3.430937 3.901265 3.447621 2.149973 1.081350 9 C 4.305926 3.775686 2.536245 1.482054 2.492611 10 H 4.798731 4.552695 3.448551 2.137636 2.573803 11 H 4.809888 4.112889 2.821420 2.128707 3.231246 12 H 4.807036 4.116969 2.840346 2.129239 3.214656 13 N 3.772434 2.433326 1.393068 2.425699 3.730783 14 C 4.464614 3.004558 2.497361 3.753195 4.968744 15 O 4.220713 2.825598 2.901312 4.316484 5.315404 16 C 5.938573 4.485515 3.778854 4.812746 6.152139 17 H 6.302146 4.881476 4.049183 4.925818 6.294054 18 H 6.317647 4.917510 4.059905 4.901932 6.266731 19 H 6.541972 5.082484 4.601298 5.758580 7.046526 20 H 4.526521 3.307322 2.054640 2.547982 3.959944 21 H 2.189618 1.077817 2.127582 3.403457 3.898321 22 H 1.094736 2.117096 3.235660 3.658864 3.211664 23 Br 2.018603 2.829131 3.902158 4.317631 3.859130 6 7 8 9 10 6 C 0.000000 7 H 1.081572 0.000000 8 H 2.118381 2.469543 0.000000 9 C 3.750582 4.624364 2.659842 0.000000 10 H 3.928460 4.610733 2.276838 1.086126 0.000000 11 H 4.406793 5.307682 3.440722 1.096073 1.774486 12 H 4.390558 5.288695 3.416758 1.096524 1.771844 13 N 4.252095 5.333610 4.574689 2.843854 3.918514 14 C 5.265755 6.328176 5.882638 4.208490 5.288577 15 O 5.302254 6.298602 6.327265 5.077120 6.123554 16 C 6.629572 7.706564 6.956726 4.856944 5.924927 17 H 6.878241 7.954569 7.025796 4.787602 5.820535 18 H 6.869317 7.940125 6.982527 4.739905 5.754632 19 H 7.391266 8.452343 7.907171 5.913220 6.987738 20 H 4.748304 5.814019 4.620919 2.392132 3.466547 21 H 3.475803 4.365283 4.978928 4.658989 5.520866 22 H 2.118850 2.519719 4.120444 5.115465 5.584850 23 Br 2.810323 3.045116 4.689792 5.713927 6.166135 11 12 13 14 15 11 H 0.000000 12 H 1.759350 0.000000 13 N 2.780636 2.823406 0.000000 14 C 4.008880 4.107929 1.385917 0.000000 15 O 4.958112 5.077399 2.286670 1.218931 0.000000 16 C 4.467374 4.567079 2.426668 1.508160 2.405762 17 H 4.525111 4.261683 2.699540 2.151779 3.127775 18 H 4.123849 4.569869 2.727195 2.149019 3.101497 19 H 5.521724 5.631557 3.336301 2.125556 2.532995 20 H 2.190321 2.193937 1.008436 2.032381 3.142670 21 H 4.879682 4.888429 2.691081 2.727436 2.138076 22 H 5.474106 5.722772 4.438574 4.951758 4.523855 23 Br 6.407525 5.934714 5.021045 5.511732 5.087267 16 17 18 19 20 16 C 0.000000 17 H 1.092069 0.000000 18 H 1.092386 1.766057 0.000000 19 H 1.086539 1.779194 1.778207 0.000000 20 H 2.471763 2.487743 2.528311 3.529212 0.000000 21 H 4.224521 4.725688 4.790917 4.608507 3.682560 22 H 6.441769 6.949608 6.766287 6.946495 5.249246 23 Br 6.953600 7.153437 7.572649 7.426084 5.795393 21 22 23 21 H 0.000000 22 H 2.513520 0.000000 23 Br 3.067368 2.484557 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 -1.361844 0.109343 0.837414 2 6 0 -0.013571 -0.376537 0.541872 3 6 0 0.979379 0.473017 0.131080 4 6 0 0.667111 1.866316 -0.041688 5 6 0 -0.634522 2.356896 0.224947 6 6 0 -1.628391 1.535342 0.642637 7 1 0 -2.621636 1.907660 0.853924 8 1 0 -0.820848 3.412954 0.085874 9 6 0 1.703615 2.818976 -0.504920 10 1 0 1.320054 3.833334 -0.565132 11 1 0 2.564876 2.806438 0.172906 12 1 0 2.076451 2.527897 -1.494178 13 7 0 2.281079 0.058219 -0.141241 14 6 0 2.840032 -1.191742 0.073085 15 8 0 2.205655 -2.125524 0.532878 16 6 0 4.296065 -1.283557 -0.309124 17 1 0 4.436571 -1.018019 -1.359059 18 1 0 4.892803 -0.595364 0.293869 19 1 0 4.640561 -2.300541 -0.142894 20 1 0 2.911334 0.754104 -0.509296 21 1 0 0.189863 -1.426789 0.673307 22 1 0 -1.685915 -0.218340 1.830413 23 35 0 -2.645833 -0.883857 -0.362454 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9999246 0.3982021 0.3003653 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 950.9586652722 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= 1.21D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.40D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385007/Gau-130898.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= 10864227. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 972. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1555 1164. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1560 1162. Error on total polarization charges = 0.01442 SCF Done: E(RB3LYP) = -3053.64964434 A.U. after 1 cycles NFock= 1 Conv=0.32D-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 0.18586564D+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. CalDSu exits because no D1Ps are significant. 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= 2.35D+02 9.35D+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= 4.10D+01 1.17D+00. 69 vectors produced by pass 2 Test12= 2.83D-14 1.39D-09 XBig12= 9.69D-01 1.55D-01. 69 vectors produced by pass 3 Test12= 2.83D-14 1.39D-09 XBig12= 7.17D-03 7.98D-03. 69 vectors produced by pass 4 Test12= 2.83D-14 1.39D-09 XBig12= 1.83D-05 4.22D-04. 65 vectors produced by pass 5 Test12= 2.83D-14 1.39D-09 XBig12= 3.66D-08 1.42D-05. 23 vectors produced by pass 6 Test12= 2.83D-14 1.39D-09 XBig12= 5.74D-11 6.51D-07. 3 vectors produced by pass 7 Test12= 2.83D-14 1.39D-09 XBig12= 6.47D-14 3.41D-08. 1 vectors produced by pass 8 Test12= 2.83D-14 1.39D-09 XBig12= 9.91D-17 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 437 with 72 vectors. Isotropic polarizability for W= 0.000000 196.37 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 -- -482.85198 -62.50587 -56.32641 -56.32147 -56.32143 Alpha occ. eigenvalues -- -19.12906 -14.38796 -10.31221 -10.29171 -10.28513 Alpha occ. eigenvalues -- -10.28340 -10.25968 -10.24950 -10.23413 -10.21081 Alpha occ. eigenvalues -- -10.18643 -8.72392 -6.55695 -6.54133 -6.54115 Alpha occ. eigenvalues -- -2.66667 -2.66239 -2.66224 -2.64985 -2.64985 Alpha occ. eigenvalues -- -1.08156 -0.99048 -0.92665 -0.86347 -0.82282 Alpha occ. eigenvalues -- -0.79935 -0.76212 -0.73363 -0.68714 -0.65902 Alpha occ. eigenvalues -- -0.61840 -0.59147 -0.54291 -0.53136 -0.51384 Alpha occ. eigenvalues -- -0.50425 -0.48876 -0.48065 -0.46749 -0.45183 Alpha occ. eigenvalues -- -0.44914 -0.44528 -0.42150 -0.41584 -0.40956 Alpha occ. eigenvalues -- -0.40720 -0.37517 -0.35246 -0.32335 -0.31764 Alpha occ. eigenvalues -- -0.29466 -0.28024 Alpha virt. eigenvalues -- -0.17849 -0.06558 -0.05516 -0.01206 -0.00654 Alpha virt. eigenvalues -- 0.00365 0.01333 0.02720 0.03003 0.03565 Alpha virt. eigenvalues -- 0.04123 0.04608 0.04866 0.05182 0.05705 Alpha virt. eigenvalues -- 0.06179 0.06427 0.06943 0.07284 0.07567 Alpha virt. eigenvalues -- 0.08427 0.08958 0.09617 0.09766 0.10237 Alpha virt. eigenvalues -- 0.10775 0.11058 0.12067 0.13412 0.13721 Alpha virt. eigenvalues -- 0.13895 0.14303 0.14376 0.15223 0.16283 Alpha virt. eigenvalues -- 0.16371 0.16881 0.17413 0.17608 0.18372 Alpha virt. eigenvalues -- 0.18576 0.18740 0.19721 0.19819 0.19939 Alpha virt. eigenvalues -- 0.20689 0.21078 0.21362 0.21904 0.22294 Alpha virt. eigenvalues -- 0.22843 0.23063 0.24200 0.24425 0.24819 Alpha virt. eigenvalues -- 0.25874 0.26529 0.27243 0.27336 0.27786 Alpha virt. eigenvalues -- 0.28784 0.28917 0.29964 0.30544 0.31569 Alpha virt. eigenvalues -- 0.32527 0.32954 0.33448 0.33923 0.35385 Alpha virt. eigenvalues -- 0.35679 0.36220 0.37829 0.37850 0.38959 Alpha virt. eigenvalues -- 0.40236 0.40687 0.41648 0.41987 0.44071 Alpha virt. eigenvalues -- 0.44338 0.44844 0.46535 0.46610 0.47493 Alpha virt. eigenvalues -- 0.47770 0.49394 0.50405 0.51438 0.52268 Alpha virt. eigenvalues -- 0.52764 0.53194 0.53499 0.54366 0.55611 Alpha virt. eigenvalues -- 0.56494 0.57284 0.57550 0.57967 0.58233 Alpha virt. eigenvalues -- 0.60397 0.61737 0.62189 0.62365 0.63376 Alpha virt. eigenvalues -- 0.63559 0.64375 0.64729 0.66059 0.66175 Alpha virt. eigenvalues -- 0.68365 0.68658 0.69318 0.69810 0.70968 Alpha virt. eigenvalues -- 0.71610 0.72769 0.73680 0.74324 0.74657 Alpha virt. eigenvalues -- 0.76139 0.76791 0.77974 0.78563 0.80290 Alpha virt. eigenvalues -- 0.80647 0.81002 0.82300 0.82770 0.83658 Alpha virt. eigenvalues -- 0.85450 0.86629 0.88859 0.91667 0.92633 Alpha virt. eigenvalues -- 0.93316 0.95214 0.98896 0.99517 1.00232 Alpha virt. eigenvalues -- 1.01311 1.02752 1.05952 1.06841 1.07676 Alpha virt. eigenvalues -- 1.09526 1.10171 1.11003 1.12561 1.12894 Alpha virt. eigenvalues -- 1.13855 1.14487 1.16131 1.17266 1.18274 Alpha virt. eigenvalues -- 1.21031 1.21536 1.22964 1.24306 1.24455 Alpha virt. eigenvalues -- 1.26171 1.27739 1.28180 1.28422 1.30918 Alpha virt. eigenvalues -- 1.31414 1.32797 1.32942 1.34364 1.38984 Alpha virt. eigenvalues -- 1.39792 1.42268 1.43027 1.44411 1.45265 Alpha virt. eigenvalues -- 1.50005 1.51335 1.51933 1.57390 1.57916 Alpha virt. eigenvalues -- 1.58365 1.60743 1.63302 1.64780 1.67726 Alpha virt. eigenvalues -- 1.69677 1.71060 1.72643 1.75512 1.77956 Alpha virt. eigenvalues -- 1.78873 1.80666 1.82516 1.83870 1.85362 Alpha virt. eigenvalues -- 1.87227 1.87332 1.90124 1.91769 1.93431 Alpha virt. eigenvalues -- 1.94122 1.96542 1.97673 1.98412 2.01057 Alpha virt. eigenvalues -- 2.03898 2.04765 2.05591 2.07209 2.11027 Alpha virt. eigenvalues -- 2.12187 2.16280 2.17726 2.19169 2.21311 Alpha virt. eigenvalues -- 2.24102 2.25506 2.26780 2.28182 2.29196 Alpha virt. eigenvalues -- 2.32833 2.33412 2.34901 2.37321 2.38534 Alpha virt. eigenvalues -- 2.39834 2.46531 2.48185 2.52480 2.54757 Alpha virt. eigenvalues -- 2.60073 2.60917 2.62674 2.64253 2.64635 Alpha virt. eigenvalues -- 2.67654 2.69898 2.72389 2.75078 2.77459 Alpha virt. eigenvalues -- 2.78044 2.80373 2.81717 2.84279 2.86052 Alpha virt. eigenvalues -- 2.86739 2.88239 2.91490 2.92961 2.95203 Alpha virt. eigenvalues -- 2.97242 3.04644 3.07198 3.08605 3.11689 Alpha virt. eigenvalues -- 3.12718 3.14912 3.15476 3.17137 3.20116 Alpha virt. eigenvalues -- 3.22542 3.23279 3.26324 3.27803 3.28799 Alpha virt. eigenvalues -- 3.30439 3.32382 3.34203 3.35905 3.37325 Alpha virt. eigenvalues -- 3.38285 3.39883 3.42233 3.43211 3.44341 Alpha virt. eigenvalues -- 3.45685 3.47036 3.47596 3.50102 3.50516 Alpha virt. eigenvalues -- 3.52601 3.52619 3.55922 3.56962 3.57599 Alpha virt. eigenvalues -- 3.58482 3.59231 3.60540 3.65385 3.66428 Alpha virt. eigenvalues -- 3.69467 3.70626 3.71351 3.72777 3.74794 Alpha virt. eigenvalues -- 3.77117 3.79167 3.81839 3.85997 3.88426 Alpha virt. eigenvalues -- 3.90697 3.92314 3.93636 4.01842 4.04341 Alpha virt. eigenvalues -- 4.12638 4.15029 4.16988 4.19178 4.27431 Alpha virt. eigenvalues -- 4.32405 4.34594 4.36385 4.44581 4.54560 Alpha virt. eigenvalues -- 4.65030 4.82554 4.95584 5.03109 5.04315 Alpha virt. eigenvalues -- 5.06992 5.11606 5.14371 5.34362 5.42118 Alpha virt. eigenvalues -- 5.53245 5.71720 6.09263 6.20293 6.21058 Alpha virt. eigenvalues -- 6.29067 6.30565 6.35701 6.80681 6.85424 Alpha virt. eigenvalues -- 6.89676 7.04247 7.22154 7.28477 7.55146 Alpha virt. eigenvalues -- 7.58625 7.72097 23.66108 23.82743 23.92534 Alpha virt. eigenvalues -- 23.93601 23.98495 24.03277 24.08586 24.14624 Alpha virt. eigenvalues -- 24.22593 35.69753 48.05777 50.01392 289.75541 Alpha virt. eigenvalues -- 289.78886 289.953311020.89007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.729949 -0.702162 -1.239645 -1.109100 -0.674842 -0.287414 2 C -0.702162 7.442041 0.717784 -1.987798 0.398722 -0.111100 3 C -1.239645 0.717784 11.021237 -3.356013 0.368041 -0.377638 4 C -1.109100 -1.987798 -3.356013 12.620513 -1.252244 0.487108 5 C -0.674842 0.398722 0.368041 -1.252244 6.824329 0.320876 6 C -0.287414 -0.111100 -0.377638 0.487108 0.320876 5.629471 7 H -0.008017 -0.012573 -0.010843 0.015372 -0.021973 0.394365 8 H 0.009225 0.000953 0.000996 -0.050314 0.399498 -0.011172 9 C 0.068450 -0.204244 -0.636357 0.393522 -0.331834 -0.081036 10 H 0.000993 -0.002170 0.048712 -0.091688 -0.000188 0.017616 11 H 0.007851 0.004611 -0.084051 0.039783 -0.012281 -0.003847 12 H -0.002024 -0.002511 -0.024759 0.006630 0.005817 -0.000411 13 N 0.043825 0.042723 -0.053624 -0.196436 0.041521 0.001128 14 C -0.201417 -0.062749 0.180212 -0.200917 0.092536 0.019796 15 O 0.101407 0.263325 -0.409579 -0.075704 0.006047 0.000609 16 C -0.058723 -0.032984 -0.091878 0.004351 0.056717 0.002847 17 H 0.000468 0.007194 0.001288 -0.008893 -0.000249 -0.000126 18 H -0.000056 0.003826 -0.002995 -0.003816 0.000430 -0.000067 19 H 0.000466 0.002546 -0.000974 0.000079 -0.000191 0.000046 20 H 0.004926 0.020022 -0.041372 -0.013256 -0.001383 0.000525 21 H -0.026980 0.402053 -0.035978 0.013652 0.000742 0.006525 22 H 0.368896 0.010483 -0.000863 -0.007391 0.002791 -0.026761 23 Br 0.236337 -0.061545 -0.009510 -0.011559 0.009467 0.009921 7 8 9 10 11 12 1 C -0.008017 0.009225 0.068450 0.000993 0.007851 -0.002024 2 C -0.012573 0.000953 -0.204244 -0.002170 0.004611 -0.002511 3 C -0.010843 0.000996 -0.636357 0.048712 -0.084051 -0.024759 4 C 0.015372 -0.050314 0.393522 -0.091688 0.039783 0.006630 5 C -0.021973 0.399498 -0.331834 -0.000188 -0.012281 0.005817 6 C 0.394365 -0.011172 -0.081036 0.017616 -0.003847 -0.000411 7 H 0.475328 -0.004495 0.001767 -0.000060 0.000016 0.000009 8 H -0.004495 0.503234 -0.001708 0.004559 0.000087 0.000250 9 C 0.001767 -0.001708 6.223901 0.395257 0.411176 0.373083 10 H -0.000060 0.004559 0.395257 0.482477 -0.013524 -0.014365 11 H 0.000016 0.000087 0.411176 -0.013524 0.477162 -0.028866 12 H 0.000009 0.000250 0.373083 -0.014365 -0.028866 0.474462 13 N 0.000203 -0.000107 0.050758 -0.000696 0.003623 0.002248 14 C -0.000298 -0.000133 -0.002926 -0.000100 -0.001424 0.002807 15 O 0.000007 -0.000007 -0.003346 0.000017 -0.000127 0.000031 16 C -0.000023 0.000006 -0.064888 0.000635 -0.002934 0.000203 17 H 0.000000 0.000000 -0.002417 -0.000002 0.000049 -0.000005 18 H 0.000000 0.000000 -0.002680 -0.000002 -0.000067 0.000049 19 H -0.000000 0.000000 0.000456 -0.000000 -0.000003 -0.000001 20 H 0.000002 -0.000060 -0.013997 0.000082 -0.000865 0.001215 21 H -0.000107 0.000040 -0.001499 0.000014 -0.000004 0.000007 22 H -0.003935 -0.000281 -0.000867 -0.000000 0.000015 -0.000012 23 Br -0.003918 -0.000260 0.000533 -0.000017 0.000015 0.000111 13 14 15 16 17 18 1 C 0.043825 -0.201417 0.101407 -0.058723 0.000468 -0.000056 2 C 0.042723 -0.062749 0.263325 -0.032984 0.007194 0.003826 3 C -0.053624 0.180212 -0.409579 -0.091878 0.001288 -0.002995 4 C -0.196436 -0.200917 -0.075704 0.004351 -0.008893 -0.003816 5 C 0.041521 0.092536 0.006047 0.056717 -0.000249 0.000430 6 C 0.001128 0.019796 0.000609 0.002847 -0.000126 -0.000067 7 H 0.000203 -0.000298 0.000007 -0.000023 0.000000 0.000000 8 H -0.000107 -0.000133 -0.000007 0.000006 0.000000 0.000000 9 C 0.050758 -0.002926 -0.003346 -0.064888 -0.002417 -0.002680 10 H -0.000696 -0.000100 0.000017 0.000635 -0.000002 -0.000002 11 H 0.003623 -0.001424 -0.000127 -0.002934 0.000049 -0.000067 12 H 0.002248 0.002807 0.000031 0.000203 -0.000005 0.000049 13 N 6.669853 0.419812 -0.000145 -0.069090 0.003988 0.001664 14 C 0.419812 4.967922 0.393254 -0.215342 -0.013535 -0.019756 15 O -0.000145 0.393254 8.221464 0.020746 0.000642 0.000252 16 C -0.069090 -0.215342 0.020746 5.875597 0.382838 0.392447 17 H 0.003988 -0.013535 0.000642 0.382838 0.507501 -0.026898 18 H 0.001664 -0.019756 0.000252 0.392447 -0.026898 0.507823 19 H 0.003536 -0.061847 0.004198 0.435249 -0.021032 -0.020757 20 H 0.381819 -0.035071 0.006691 0.029278 0.000904 0.000815 21 H -0.010124 -0.004627 0.001419 0.002841 -0.000016 -0.000004 22 H -0.000280 0.001967 0.000006 0.000245 0.000000 -0.000000 23 Br 0.000641 -0.010783 0.000827 -0.002304 -0.000009 -0.000002 19 20 21 22 23 1 C 0.000466 0.004926 -0.026980 0.368896 0.236337 2 C 0.002546 0.020022 0.402053 0.010483 -0.061545 3 C -0.000974 -0.041372 -0.035978 -0.000863 -0.009510 4 C 0.000079 -0.013256 0.013652 -0.007391 -0.011559 5 C -0.000191 -0.001383 0.000742 0.002791 0.009467 6 C 0.000046 0.000525 0.006525 -0.026761 0.009921 7 H -0.000000 0.000002 -0.000107 -0.003935 -0.003918 8 H 0.000000 -0.000060 0.000040 -0.000281 -0.000260 9 C 0.000456 -0.013997 -0.001499 -0.000867 0.000533 10 H -0.000000 0.000082 0.000014 -0.000000 -0.000017 11 H -0.000003 -0.000865 -0.000004 0.000015 0.000015 12 H -0.000001 0.001215 0.000007 -0.000012 0.000111 13 N 0.003536 0.381819 -0.010124 -0.000280 0.000641 14 C -0.061847 -0.035071 -0.004627 0.001967 -0.010783 15 O 0.004198 0.006691 0.001419 0.000006 0.000827 16 C 0.435249 0.029278 0.002841 0.000245 -0.002304 17 H -0.021032 0.000904 -0.000016 0.000000 -0.000009 18 H -0.020757 0.000815 -0.000004 -0.000000 -0.000002 19 H 0.501540 -0.000390 0.000049 0.000000 -0.000006 20 H -0.000390 0.379882 -0.000168 0.000009 0.000064 21 H 0.000049 -0.000168 0.448622 -0.004036 -0.004881 22 H 0.000000 0.000009 -0.004036 0.467065 -0.036272 23 Br -0.000006 0.000064 -0.004881 -0.036272 34.857503 Mulliken charges: 1 1 C -0.262416 2 C -0.136446 3 C 0.037809 4 C 0.784118 5 C -0.232352 6 C 0.008737 7 H 0.179173 8 H 0.149687 9 C -0.571102 10 H 0.172453 11 H 0.203603 12 H 0.206031 13 N -0.336839 14 C 0.752617 15 O -0.532035 16 C -0.665835 17 H 0.168310 18 H 0.169795 19 H 0.157037 20 H 0.280328 21 H 0.212458 22 H 0.229222 23 Br 0.025646 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033194 2 C 0.076012 3 C 0.037809 4 C 0.784118 5 C -0.082664 6 C 0.187910 9 C 0.010985 13 N -0.056511 14 C 0.752617 15 O -0.532035 16 C -0.170693 23 Br 0.025646 APT charges: 1 1 C 0.049504 2 C 0.054225 3 C 0.220782 4 C 0.956940 5 C -0.476290 6 C 0.268779 7 H 0.113097 8 H 0.098441 9 C -0.287334 10 H 0.045907 11 H 0.082218 12 H 0.080810 13 N -1.205221 14 C 1.535555 15 O -0.971919 16 C -0.144381 17 H 0.028989 18 H 0.032384 19 H 0.029369 20 H 0.277688 21 H 0.193972 22 H 0.180550 23 Br -0.164065 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.230055 2 C 0.248197 3 C 0.220782 4 C 0.956940 5 C -0.377849 6 C 0.381876 9 C -0.078399 13 N -0.927533 14 C 1.535555 15 O -0.971919 16 C -0.053639 23 Br -0.164065 Electronic spatial extent (au): = 3402.3788 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4698 Y= 9.6208 Z= 0.2712 Tot= 10.2310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.8629 YY= -66.2460 ZZ= -77.6391 XY= 6.6538 XZ= -10.0410 YZ= 1.4083 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.3865 YY= -1.9967 ZZ= -13.3898 XY= 6.6538 XZ= -10.0410 YZ= 1.4083 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.7377 YYY= 52.2682 ZZZ= -8.3287 XYY= -26.8369 XXY= 9.9058 XXZ= -14.7841 XZZ= -26.6999 YZZ= -8.1507 YYZ= -14.3428 XYZ= -3.3412 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2181.2020 YYYY= -1062.1952 ZZZZ= -188.0052 XXXY= 38.5954 XXXZ= -15.6841 YYYX= 122.6268 YYYZ= 6.4503 ZZZX= 6.4236 ZZZY= 1.9240 XXYY= -578.0769 XXZZ= -444.2804 YYZZ= -236.8812 XXYZ= 33.1118 YYXZ= -17.8755 ZZXY= 33.7715 N-N= 9.509586652722D+02 E-N=-9.152187052852D+03 KE= 3.048752888657D+03 Exact polarizability: 249.432 20.953 216.079 -12.810 -8.096 123.610 Approx polarizability: 274.183 35.886 258.529 -14.876 -11.583 152.524 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 --- -8.0199 0.0085 0.0086 0.0115 5.8170 14.6930 Low frequencies --- 20.4893 29.0229 54.6459 Diagonal vibrational polarizability: 118.2529029 172.9700141 439.7165256 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 -- 19.7514 27.5902 54.6353 Red. masses -- 1.3723 3.2839 5.3365 Frc consts -- 0.0003 0.0015 0.0094 IR Inten -- 0.6883 14.5404 6.4107 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.00 0.01 -0.05 -0.01 -0.03 -0.01 0.18 2 6 0.00 -0.02 -0.05 0.00 -0.04 -0.08 -0.02 0.01 0.22 3 6 -0.00 -0.02 -0.04 -0.01 -0.03 -0.06 -0.05 -0.01 0.09 4 6 0.00 -0.01 -0.01 -0.00 -0.02 0.02 -0.09 -0.03 -0.01 5 6 0.01 -0.01 0.02 0.01 -0.02 0.07 -0.08 -0.03 0.03 6 6 0.01 -0.02 0.03 0.02 -0.04 0.07 -0.05 -0.01 0.13 7 1 0.02 -0.02 0.07 0.03 -0.04 0.12 -0.04 -0.02 0.14 8 1 0.01 -0.01 0.05 0.01 -0.02 0.13 -0.10 -0.04 -0.03 9 6 -0.00 -0.01 -0.01 -0.00 -0.00 0.04 -0.13 -0.06 -0.17 10 1 0.00 -0.00 0.03 0.02 0.02 0.17 -0.15 -0.07 -0.24 11 1 0.02 -0.04 -0.04 0.04 -0.10 -0.02 -0.08 0.01 -0.24 12 1 -0.04 0.02 -0.03 -0.08 0.09 -0.01 -0.20 -0.15 -0.18 13 7 -0.01 -0.02 -0.08 -0.02 -0.03 -0.12 -0.07 -0.02 0.03 14 6 0.02 0.00 -0.00 0.03 0.02 0.04 -0.07 -0.03 -0.00 15 8 0.04 0.02 0.06 0.10 0.09 0.28 -0.03 -0.00 0.09 16 6 0.03 0.03 0.05 -0.01 -0.02 -0.11 -0.11 -0.05 -0.15 17 1 0.18 0.56 0.21 -0.18 -0.43 -0.24 -0.15 0.20 -0.09 18 1 0.03 -0.34 0.48 0.04 0.26 -0.47 -0.02 -0.24 -0.01 19 1 -0.09 -0.09 -0.42 0.08 0.07 0.24 -0.17 -0.11 -0.40 20 1 -0.02 -0.03 -0.12 -0.07 -0.07 -0.28 -0.10 -0.04 -0.06 21 1 -0.00 -0.03 -0.08 -0.01 -0.05 -0.14 0.01 0.02 0.30 22 1 0.03 -0.04 -0.00 0.04 -0.10 -0.02 -0.14 -0.06 0.11 23 35 -0.02 0.01 0.00 -0.02 0.02 -0.03 0.13 0.05 -0.06 4 5 6 A A A Frequencies -- 64.1561 113.0644 147.6984 Red. masses -- 3.2692 4.6658 3.7496 Frc consts -- 0.0079 0.0351 0.0482 IR Inten -- 3.3566 2.1749 6.4721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.05 -0.01 -0.03 -0.02 0.03 -0.02 -0.11 2 6 -0.02 0.07 0.02 0.02 -0.04 0.08 0.04 0.03 -0.13 3 6 -0.00 0.05 0.01 0.04 -0.03 0.14 0.07 0.08 0.05 4 6 0.03 0.06 0.04 0.01 -0.05 0.01 0.04 0.07 0.04 5 6 0.01 0.06 -0.06 -0.01 -0.05 -0.11 0.06 0.05 0.19 6 6 -0.03 0.07 -0.13 -0.01 -0.04 -0.10 0.05 0.01 0.09 7 1 -0.04 0.07 -0.22 -0.02 -0.05 -0.17 0.06 0.00 0.14 8 1 0.03 0.06 -0.07 -0.02 -0.07 -0.21 0.06 0.07 0.30 9 6 0.09 0.06 0.18 0.02 -0.07 -0.01 -0.05 0.06 -0.18 10 1 0.14 0.09 0.30 -0.02 -0.09 -0.19 -0.13 0.02 -0.36 11 1 0.09 -0.08 0.17 -0.06 0.07 0.09 -0.02 0.26 -0.21 12 1 0.07 0.17 0.14 0.15 -0.18 0.07 -0.06 -0.12 -0.13 13 7 -0.02 0.01 -0.01 0.08 0.03 0.24 0.09 0.08 0.14 14 6 -0.06 -0.01 -0.02 0.11 0.01 0.04 -0.01 0.02 0.05 15 8 -0.05 0.04 0.10 0.19 -0.03 0.05 -0.08 0.06 0.03 16 6 -0.10 -0.09 -0.17 0.05 0.08 -0.22 -0.05 -0.14 -0.04 17 1 -0.13 0.20 -0.10 -0.12 0.32 -0.18 -0.07 -0.06 -0.02 18 1 0.02 -0.35 0.00 0.15 -0.06 -0.16 0.09 -0.28 -0.01 19 1 -0.22 -0.18 -0.48 0.07 0.04 -0.50 -0.18 -0.21 -0.16 20 1 -0.03 -0.04 -0.11 0.04 0.06 0.23 0.14 0.07 0.19 21 1 -0.03 0.07 0.06 0.03 -0.03 0.15 0.03 0.01 -0.27 22 1 -0.04 0.15 -0.03 -0.05 0.01 -0.02 0.11 -0.07 -0.09 23 35 0.03 -0.06 0.01 -0.09 0.03 -0.01 -0.03 -0.05 -0.02 7 8 9 A A A Frequencies -- 184.3505 197.4371 283.7195 Red. masses -- 2.2028 1.3917 4.0571 Frc consts -- 0.0441 0.0320 0.1924 IR Inten -- 5.6948 4.9201 2.8283 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 0.03 -0.03 0.04 -0.01 0.00 0.03 0.07 2 6 0.06 -0.03 -0.05 -0.04 0.01 -0.00 0.09 0.07 0.29 3 6 0.03 0.01 -0.05 -0.03 -0.01 -0.02 0.06 0.02 0.05 4 6 -0.04 -0.00 -0.06 0.01 -0.01 -0.00 0.04 0.03 0.05 5 6 -0.08 -0.07 -0.12 0.04 0.04 0.06 0.03 0.01 0.08 6 6 -0.01 -0.09 0.01 0.01 0.06 0.03 -0.01 0.01 -0.05 7 1 -0.01 -0.13 0.07 0.02 0.08 0.03 -0.05 -0.00 -0.23 8 1 -0.14 -0.09 -0.18 0.08 0.05 0.10 0.03 0.01 0.07 9 6 -0.06 0.08 0.08 0.05 -0.05 -0.00 -0.05 0.10 -0.01 10 1 -0.21 0.01 -0.22 -0.04 -0.11 -0.48 -0.16 0.04 -0.13 11 1 -0.31 0.34 0.42 -0.22 0.27 0.36 -0.08 0.26 0.03 12 1 0.38 -0.01 0.28 0.49 -0.33 0.25 0.04 0.05 0.03 13 7 0.05 0.03 -0.00 -0.05 -0.02 -0.04 0.03 -0.02 -0.18 14 6 -0.00 0.01 0.00 -0.01 -0.00 -0.01 0.07 0.00 -0.08 15 8 -0.05 0.04 0.01 0.02 -0.01 0.02 0.05 0.05 -0.01 16 6 -0.01 -0.11 0.01 -0.01 0.06 -0.01 0.10 -0.14 0.04 17 1 0.02 -0.11 0.01 -0.03 0.07 -0.01 0.26 -0.24 0.04 18 1 0.05 -0.18 0.02 -0.04 0.09 -0.01 0.11 -0.17 0.07 19 1 -0.11 -0.15 -0.00 0.04 0.08 -0.01 -0.04 -0.17 0.16 20 1 0.06 0.03 0.02 -0.04 -0.01 0.01 0.02 0.02 -0.14 21 1 0.09 -0.02 -0.05 -0.07 0.00 -0.01 0.15 0.11 0.52 22 1 0.10 -0.11 0.03 -0.04 0.05 -0.01 -0.17 0.06 0.03 23 35 0.01 0.03 0.01 0.01 -0.02 -0.00 -0.07 -0.03 -0.04 10 11 12 A A A Frequencies -- 292.2214 337.7962 350.2897 Red. masses -- 5.6687 4.1772 3.7450 Frc consts -- 0.2852 0.2808 0.2707 IR Inten -- 6.8902 3.3341 2.8407 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.08 0.07 0.06 0.01 0.15 0.10 -0.11 -0.05 2 6 0.06 -0.08 0.10 0.05 0.07 0.07 0.12 -0.03 0.05 3 6 0.00 -0.03 0.04 0.00 0.06 -0.08 0.05 0.04 0.05 4 6 0.04 -0.07 0.00 0.04 0.06 -0.18 0.09 0.06 0.08 5 6 0.05 -0.06 -0.04 0.03 0.01 -0.12 0.07 -0.04 0.05 6 6 0.08 -0.08 0.03 0.13 0.05 0.24 0.07 -0.15 -0.15 7 1 0.09 -0.07 0.04 0.22 0.13 0.54 -0.00 -0.23 -0.37 8 1 0.03 -0.07 -0.08 -0.02 0.00 -0.12 -0.03 -0.06 0.04 9 6 0.20 -0.24 0.00 0.10 0.13 0.00 0.00 0.11 -0.05 10 1 0.40 -0.17 -0.00 0.12 0.15 0.18 -0.12 0.06 -0.15 11 1 0.20 -0.39 0.00 0.04 -0.03 0.07 0.03 0.29 -0.09 12 1 0.13 -0.31 -0.01 0.17 0.32 -0.02 -0.01 0.04 -0.03 13 7 0.02 0.15 -0.02 -0.00 -0.02 0.07 -0.06 -0.06 -0.06 14 6 -0.05 0.19 -0.04 -0.05 -0.05 0.05 -0.13 -0.06 0.02 15 8 -0.20 0.29 -0.04 -0.01 -0.09 0.02 -0.09 -0.07 0.06 16 6 -0.07 0.06 0.00 -0.06 0.07 -0.01 -0.14 0.17 0.00 17 1 -0.02 0.03 0.00 -0.15 0.13 -0.01 -0.24 0.25 0.01 18 1 -0.03 0.02 0.01 -0.10 0.12 -0.02 -0.29 0.30 0.00 19 1 -0.15 0.03 0.03 0.06 0.11 -0.07 0.12 0.25 -0.05 20 1 -0.04 0.19 -0.04 0.02 -0.09 -0.03 0.02 -0.09 0.01 21 1 0.09 -0.06 0.15 0.14 0.10 0.16 0.22 -0.01 0.05 22 1 -0.02 -0.10 0.04 -0.01 -0.15 0.07 0.07 -0.04 -0.03 23 35 -0.03 -0.01 -0.02 -0.05 -0.05 -0.04 -0.00 0.02 0.01 13 14 15 A A A Frequencies -- 427.8437 451.3521 523.1826 Red. masses -- 3.1903 3.1057 3.7944 Frc consts -- 0.3441 0.3728 0.6119 IR Inten -- 1.1309 2.3638 38.0898 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.10 0.06 -0.07 -0.04 0.08 0.11 -0.06 2 6 -0.01 0.04 -0.09 0.10 0.07 0.02 0.12 0.11 0.00 3 6 0.05 0.11 0.21 -0.04 0.13 -0.10 0.18 0.01 0.01 4 6 0.04 0.10 0.19 -0.11 0.14 -0.05 -0.08 -0.06 0.03 5 6 -0.09 -0.00 -0.15 -0.13 0.08 0.10 -0.10 0.02 0.00 6 6 -0.02 0.00 0.07 -0.07 -0.09 -0.03 -0.10 0.08 0.04 7 1 -0.01 -0.00 0.13 -0.14 -0.24 -0.09 -0.11 0.02 0.13 8 1 -0.21 -0.06 -0.43 -0.22 0.08 0.21 0.02 0.03 -0.03 9 6 0.07 -0.02 -0.02 0.12 -0.10 -0.02 -0.11 -0.13 0.06 10 1 0.14 -0.01 -0.25 0.45 0.02 -0.07 -0.02 -0.10 0.01 11 1 0.15 0.06 -0.12 0.05 -0.37 0.07 -0.13 -0.22 0.08 12 1 -0.07 -0.30 0.00 0.12 -0.26 0.03 -0.08 -0.19 0.08 13 7 -0.04 -0.02 -0.11 -0.02 0.04 0.02 0.17 -0.04 -0.02 14 6 -0.01 -0.02 -0.05 -0.02 -0.00 0.01 0.01 -0.13 -0.02 15 8 0.05 -0.03 0.01 0.10 -0.09 -0.00 -0.15 0.00 0.05 16 6 0.01 -0.03 0.01 -0.03 -0.05 0.02 0.05 0.08 -0.03 17 1 0.10 -0.06 0.02 0.01 -0.08 0.02 -0.05 0.21 -0.01 18 1 -0.03 -0.01 0.04 0.01 -0.09 0.02 -0.17 0.25 0.00 19 1 -0.02 -0.02 0.08 -0.12 -0.07 0.05 0.40 0.19 -0.10 20 1 0.01 -0.00 0.02 0.02 -0.05 -0.09 0.14 -0.21 -0.40 21 1 -0.08 -0.03 -0.53 0.28 0.13 0.19 0.02 0.09 0.04 22 1 0.04 -0.10 0.07 0.09 -0.08 -0.03 0.13 0.02 -0.08 23 35 -0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.01 -0.01 -0.01 16 17 18 A A A Frequencies -- 527.2688 564.2460 590.3094 Red. masses -- 1.2557 5.0732 3.5199 Frc consts -- 0.2057 0.9516 0.7227 IR Inten -- 119.6804 13.0843 3.3287 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.21 0.05 -0.16 0.14 0.08 0.23 2 6 0.02 0.01 0.01 0.12 -0.16 0.05 0.02 -0.05 -0.06 3 6 0.02 -0.00 -0.02 -0.03 -0.03 0.13 -0.04 -0.05 -0.19 4 6 -0.02 -0.01 -0.01 -0.12 -0.04 0.00 0.01 0.01 0.16 5 6 -0.02 0.01 -0.00 0.02 0.21 -0.09 0.01 0.08 0.00 6 6 -0.01 0.01 0.01 0.20 0.11 0.01 0.03 0.04 -0.06 7 1 -0.01 -0.00 0.04 0.21 -0.03 0.29 -0.06 -0.06 -0.35 8 1 0.00 0.01 0.00 0.10 0.23 -0.06 -0.01 0.05 -0.20 9 6 -0.01 -0.02 0.01 -0.18 -0.09 0.07 -0.06 -0.04 0.03 10 1 0.03 -0.01 0.07 -0.20 -0.10 0.12 -0.10 -0.06 -0.14 11 1 0.01 -0.05 -0.01 -0.20 -0.10 0.09 0.04 0.11 -0.10 12 1 -0.05 -0.02 -0.00 -0.15 -0.02 0.06 -0.20 -0.22 0.03 13 7 -0.01 -0.03 -0.10 -0.08 0.05 -0.01 0.01 0.02 0.00 14 6 0.02 0.00 0.07 -0.08 0.05 -0.08 0.05 0.06 0.20 15 8 -0.02 -0.00 0.01 0.12 -0.04 0.01 -0.01 -0.04 -0.07 16 6 0.00 0.01 -0.01 -0.12 -0.03 0.04 -0.02 0.00 0.02 17 1 -0.14 0.04 -0.03 0.11 -0.11 0.05 -0.37 0.01 -0.03 18 1 0.10 -0.02 -0.08 -0.15 -0.06 0.12 0.27 -0.09 -0.18 19 1 0.02 -0.00 -0.09 -0.28 -0.05 0.19 -0.10 -0.06 -0.19 20 1 0.28 0.23 0.89 -0.08 0.07 0.02 -0.06 -0.08 -0.31 21 1 0.02 0.02 0.06 0.10 -0.17 0.02 0.02 -0.04 -0.00 22 1 0.03 -0.00 -0.01 0.09 0.14 -0.16 0.10 0.06 0.20 23 35 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.02 -0.01 -0.02 19 20 21 A A A Frequencies -- 622.7735 650.5011 700.9814 Red. masses -- 2.6887 5.1170 2.5272 Frc consts -- 0.6144 1.2757 0.7316 IR Inten -- 3.3843 2.2018 5.4966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.14 0.06 -0.07 -0.00 0.07 0.04 0.18 2 6 0.01 0.01 0.06 -0.03 -0.18 0.03 -0.01 -0.01 -0.07 3 6 0.03 0.03 0.14 -0.14 -0.04 0.04 0.05 0.04 0.17 4 6 -0.01 -0.01 -0.05 -0.09 0.15 -0.01 -0.05 -0.04 -0.17 5 6 -0.01 -0.01 -0.02 -0.08 0.24 -0.02 0.03 0.02 0.11 6 6 0.01 -0.01 0.03 0.10 -0.02 -0.02 -0.02 -0.02 -0.09 7 1 0.06 0.03 0.22 0.05 -0.18 0.04 -0.09 -0.07 -0.34 8 1 0.01 0.00 0.08 -0.21 0.22 0.02 0.02 0.01 0.06 9 6 0.01 0.01 -0.01 0.05 0.08 -0.03 -0.02 -0.02 -0.04 10 1 0.02 0.01 0.04 0.17 0.13 -0.06 0.06 0.03 0.25 11 1 -0.06 -0.07 0.08 0.02 -0.02 -0.00 -0.24 -0.28 0.24 12 1 0.10 0.09 0.00 0.05 0.00 -0.01 0.29 0.32 -0.01 13 7 -0.04 -0.03 -0.11 -0.08 -0.11 0.05 -0.01 -0.00 -0.02 14 6 0.07 0.08 0.24 0.08 -0.11 0.01 -0.00 0.00 -0.00 15 8 -0.02 -0.03 -0.10 -0.19 0.07 0.03 0.00 0.00 -0.00 16 6 0.01 0.00 0.03 0.30 -0.02 -0.08 -0.00 -0.00 0.00 17 1 -0.43 0.00 -0.04 0.22 0.06 -0.07 -0.00 -0.00 0.00 18 1 0.38 -0.10 -0.24 0.22 0.06 -0.08 -0.01 0.00 0.00 19 1 -0.09 -0.07 -0.23 0.51 0.04 -0.15 -0.01 -0.00 0.00 20 1 -0.14 -0.13 -0.48 -0.13 -0.07 0.06 0.01 0.01 0.03 21 1 -0.01 -0.02 -0.10 0.01 -0.17 -0.01 -0.11 -0.07 -0.44 22 1 -0.07 -0.01 -0.14 -0.06 0.04 -0.00 0.09 0.10 0.21 23 35 0.01 0.01 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.01 22 23 24 A A A Frequencies -- 780.6829 810.5818 834.2875 Red. masses -- 4.7588 1.3013 4.1222 Frc consts -- 1.7088 0.5038 1.6905 IR Inten -- 1.6123 29.3251 4.5747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.01 0.03 0.03 0.06 0.27 0.19 -0.09 2 6 -0.04 0.28 -0.04 0.01 0.01 0.02 0.03 0.05 -0.05 3 6 -0.07 0.18 -0.02 -0.00 0.01 -0.00 -0.03 -0.02 0.04 4 6 0.02 0.01 -0.01 -0.00 0.01 -0.00 0.04 -0.07 0.01 5 6 0.16 -0.08 -0.02 -0.02 -0.03 -0.05 -0.03 -0.15 0.03 6 6 0.23 -0.09 -0.03 -0.02 -0.05 -0.12 -0.14 -0.00 0.06 7 1 0.27 0.07 -0.17 0.16 0.06 0.58 -0.21 -0.18 0.04 8 1 0.07 -0.11 -0.07 0.15 0.09 0.65 0.05 -0.15 -0.04 9 6 -0.20 -0.16 0.09 0.01 0.00 0.03 0.08 0.03 -0.03 10 1 -0.15 -0.14 0.08 -0.02 -0.01 -0.10 -0.08 -0.02 0.01 11 1 -0.20 -0.24 0.09 0.08 0.07 -0.07 0.10 0.17 -0.05 12 1 -0.19 -0.22 0.11 -0.11 -0.11 0.01 0.07 0.14 -0.06 13 7 -0.14 -0.02 0.04 -0.01 0.00 0.01 -0.22 -0.11 0.08 14 6 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.02 0.05 -0.00 15 8 -0.04 -0.00 0.01 -0.00 -0.00 0.00 -0.01 0.05 -0.01 16 6 0.15 -0.01 -0.04 0.01 -0.00 -0.00 0.08 0.02 -0.03 17 1 0.20 -0.05 -0.05 0.01 -0.00 -0.00 0.21 -0.12 -0.05 18 1 0.19 -0.05 -0.03 0.01 -0.00 0.00 0.22 -0.11 -0.01 19 1 0.09 -0.03 -0.02 0.00 -0.00 0.00 -0.18 -0.06 0.06 20 1 -0.10 -0.06 0.04 -0.00 0.00 0.01 -0.30 -0.07 0.04 21 1 0.23 0.34 -0.03 -0.05 -0.02 -0.18 -0.00 0.10 0.32 22 1 0.05 -0.07 0.03 -0.01 0.23 0.11 0.42 -0.02 -0.11 23 35 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 25 26 27 A A A Frequencies -- 925.4008 953.7537 964.1136 Red. masses -- 1.5257 4.1176 2.6491 Frc consts -- 0.7698 2.2068 1.4508 IR Inten -- 30.0229 5.0924 29.5086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.04 -0.03 -0.06 0.03 0.07 0.15 -0.05 2 6 -0.06 -0.03 -0.15 0.10 -0.13 -0.02 -0.13 0.01 0.01 3 6 0.02 0.01 0.10 -0.04 0.10 0.02 -0.05 -0.01 0.03 4 6 -0.01 0.00 -0.03 0.01 -0.06 -0.00 -0.03 0.01 0.02 5 6 -0.01 0.03 -0.03 0.05 -0.04 -0.02 -0.00 -0.08 0.03 6 6 0.01 0.01 -0.00 -0.13 0.13 0.00 0.10 -0.12 0.02 7 1 0.02 0.03 -0.02 -0.09 0.29 -0.06 0.08 -0.24 0.08 8 1 0.05 0.07 0.22 0.33 0.02 0.06 -0.25 -0.15 -0.12 9 6 0.00 0.00 0.02 0.05 -0.04 0.00 0.02 0.01 -0.02 10 1 -0.01 -0.00 -0.06 -0.23 -0.14 0.06 0.06 0.03 0.01 11 1 0.05 0.04 -0.05 0.07 0.22 -0.03 -0.01 -0.01 0.03 12 1 -0.07 -0.07 0.01 0.00 0.17 -0.07 0.03 0.03 -0.02 13 7 0.02 -0.02 -0.03 -0.04 0.25 -0.06 0.04 0.19 -0.07 14 6 0.02 -0.00 0.00 -0.16 0.00 0.05 -0.01 -0.05 0.02 15 8 0.00 0.01 -0.01 -0.06 -0.17 0.06 0.00 -0.07 0.02 16 6 -0.02 -0.01 0.01 0.18 -0.00 -0.05 0.03 -0.08 0.02 17 1 -0.05 0.02 0.01 0.25 -0.05 -0.06 -0.17 0.15 0.05 18 1 -0.05 0.02 0.00 0.23 -0.05 -0.05 -0.16 0.13 -0.03 19 1 0.02 0.01 -0.01 0.18 -0.01 -0.05 0.42 0.03 -0.13 20 1 0.00 -0.01 -0.05 0.01 0.20 -0.09 -0.02 0.24 -0.08 21 1 0.22 0.15 0.83 0.36 -0.09 0.03 -0.42 -0.01 0.26 22 1 0.29 -0.00 0.16 0.05 -0.13 0.03 -0.01 0.29 -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 -- 1005.6829 1013.5586 1020.2021 Red. masses -- 1.4103 1.3608 1.7854 Frc consts -- 0.8404 0.8237 1.0949 IR Inten -- 30.2022 5.3796 74.9443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 -0.03 -0.05 -0.01 0.00 -0.04 -0.00 2 6 0.02 -0.07 -0.01 -0.00 0.05 0.01 0.06 -0.04 0.00 3 6 0.02 -0.01 -0.00 -0.00 0.00 -0.02 -0.04 0.03 -0.01 4 6 -0.01 0.05 0.01 0.01 -0.04 0.04 0.01 0.02 0.00 5 6 0.04 -0.06 0.05 -0.02 0.08 0.06 0.06 -0.05 0.03 6 6 -0.01 0.00 -0.03 -0.01 -0.03 -0.06 -0.07 0.06 -0.02 7 1 0.11 0.17 0.25 0.09 -0.05 0.44 0.03 0.24 0.15 8 1 -0.08 -0.14 -0.35 -0.17 -0.00 -0.41 0.13 -0.07 -0.22 9 6 -0.06 0.06 -0.01 0.05 -0.06 -0.03 -0.03 0.02 -0.00 10 1 0.35 0.21 -0.08 -0.30 -0.18 0.19 0.13 0.08 -0.03 11 1 -0.11 -0.31 0.06 0.01 0.23 0.03 -0.05 -0.13 0.02 12 1 0.01 -0.22 0.10 0.12 0.31 -0.10 -0.01 -0.10 0.04 13 7 0.02 -0.01 -0.00 0.01 -0.01 0.00 -0.08 0.00 0.02 14 6 -0.04 0.02 0.01 0.00 0.00 -0.00 0.08 -0.03 -0.02 15 8 -0.02 -0.03 0.01 -0.00 0.00 -0.00 0.03 0.06 -0.03 16 6 0.02 0.06 -0.02 -0.00 0.00 -0.00 -0.04 -0.12 0.05 17 1 0.17 -0.11 -0.05 0.00 -0.01 -0.00 -0.34 0.22 0.09 18 1 0.16 -0.10 0.01 0.01 -0.01 0.00 -0.31 0.20 -0.03 19 1 -0.24 -0.02 0.07 -0.02 -0.00 0.01 0.49 0.03 -0.15 20 1 0.09 -0.07 -0.00 -0.01 0.00 -0.00 -0.16 0.08 0.03 21 1 0.03 -0.06 0.13 0.08 0.07 0.03 0.26 -0.01 -0.08 22 1 0.13 0.37 0.17 0.31 0.28 0.23 0.17 0.06 0.09 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 -- 1040.5808 1045.7409 1060.0679 Red. masses -- 1.7093 1.2843 1.7497 Frc consts -- 1.0905 0.8275 1.1584 IR Inten -- 24.1104 6.5486 9.0162 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.04 -0.02 -0.04 -0.00 -0.00 -0.00 2 6 -0.01 -0.01 -0.03 0.02 0.00 0.05 0.00 0.00 0.00 3 6 -0.01 -0.00 -0.03 -0.01 -0.01 -0.02 -0.00 0.00 -0.00 4 6 0.05 0.03 0.17 0.00 0.00 0.04 -0.00 -0.00 -0.00 5 6 -0.01 -0.01 -0.07 -0.03 -0.02 -0.07 0.00 -0.00 0.00 6 6 -0.01 0.00 -0.02 0.03 0.01 0.09 0.00 0.00 0.00 7 1 0.04 0.04 0.13 -0.10 -0.06 -0.38 -0.01 -0.00 -0.02 8 1 0.08 0.05 0.24 0.07 0.05 0.32 -0.00 -0.00 -0.00 9 6 -0.05 -0.03 -0.15 -0.00 0.00 -0.02 0.00 0.00 0.00 10 1 0.10 0.06 0.34 0.03 0.02 0.04 -0.00 -0.00 -0.01 11 1 -0.37 -0.29 0.29 -0.05 -0.04 0.04 0.01 0.01 -0.01 12 1 0.44 0.32 -0.04 0.07 0.05 -0.01 -0.01 -0.01 0.00 13 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.02 14 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.05 0.05 0.18 15 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 16 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.05 -0.15 17 1 0.02 0.01 0.00 -0.02 0.00 0.00 0.60 0.09 -0.01 18 1 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.56 0.02 0.31 19 1 0.01 0.00 0.01 0.01 -0.00 -0.01 0.13 0.10 0.34 20 1 0.01 0.00 0.02 -0.00 0.01 0.01 -0.02 0.00 -0.02 21 1 0.07 0.04 0.20 -0.06 -0.04 -0.17 0.00 -0.00 -0.03 22 1 -0.18 -0.18 -0.12 0.57 0.45 0.35 0.02 0.03 0.02 23 35 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 34 35 36 A A A Frequencies -- 1116.8701 1187.3263 1222.9797 Red. masses -- 1.5055 1.3237 2.6359 Frc consts -- 1.1064 1.0995 2.3228 IR Inten -- 3.4167 2.9886 22.8837 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 -0.00 0.02 0.03 -0.01 -0.06 0.01 0.02 2 6 -0.06 0.08 0.05 0.00 -0.06 0.03 0.11 0.07 -0.05 3 6 0.01 -0.07 0.00 -0.03 0.04 -0.00 0.15 -0.14 -0.01 4 6 -0.00 -0.04 0.01 0.01 0.10 -0.02 -0.08 -0.12 0.04 5 6 0.03 0.06 -0.01 -0.01 -0.05 0.02 -0.09 0.03 0.02 6 6 -0.03 0.02 -0.05 0.01 0.02 -0.03 0.09 -0.01 -0.03 7 1 0.01 0.03 0.13 0.21 0.58 -0.11 0.27 0.52 -0.16 8 1 0.22 0.09 -0.08 -0.45 -0.12 0.15 -0.50 -0.03 0.14 9 6 -0.02 0.05 -0.01 0.01 -0.06 0.01 0.03 0.06 -0.02 10 1 0.21 0.14 -0.08 -0.20 -0.13 0.07 0.19 0.12 -0.07 11 1 -0.02 -0.13 -0.00 -0.01 0.07 0.03 0.06 0.02 -0.05 12 1 0.01 -0.10 0.05 -0.03 0.06 -0.04 0.08 0.02 0.00 13 7 0.00 0.04 -0.01 0.02 -0.02 -0.00 -0.10 0.01 0.03 14 6 -0.02 -0.00 0.01 0.03 -0.02 -0.00 -0.11 0.07 0.01 15 8 -0.00 -0.02 0.01 -0.00 0.01 -0.00 0.02 -0.01 -0.00 16 6 0.01 0.00 -0.00 -0.01 0.02 -0.00 0.04 -0.05 0.00 17 1 0.03 -0.01 -0.00 -0.00 -0.02 -0.01 0.02 0.09 0.03 18 1 0.02 -0.01 -0.00 0.00 -0.02 0.02 -0.00 0.06 -0.08 19 1 -0.00 -0.00 0.00 -0.07 -0.00 0.02 0.23 0.00 -0.07 20 1 -0.05 0.09 -0.02 0.07 -0.05 -0.01 -0.20 0.10 0.03 21 1 -0.42 0.01 -0.01 -0.24 -0.10 0.03 0.01 0.07 0.01 22 1 0.54 -0.54 0.01 0.30 -0.30 -0.03 -0.09 -0.02 -0.01 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 -- 1236.3040 1264.6338 1302.0680 Red. masses -- 2.8071 2.8417 1.5187 Frc consts -- 2.5279 2.6777 1.5170 IR Inten -- 97.2205 485.1307 76.6480 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.00 -0.03 -0.04 0.01 0.00 0.05 -0.01 2 6 0.00 0.05 -0.01 0.07 -0.00 -0.03 -0.06 0.01 0.03 3 6 -0.07 0.01 0.02 0.15 -0.07 -0.03 -0.07 -0.07 0.03 4 6 -0.20 -0.10 0.07 0.16 0.09 -0.06 0.13 -0.05 -0.03 5 6 0.00 -0.05 0.01 0.00 0.05 -0.01 -0.03 0.02 0.00 6 6 0.05 0.01 -0.01 -0.05 -0.00 0.02 -0.00 0.03 -0.01 7 1 0.16 0.33 -0.10 -0.11 -0.15 0.04 -0.05 -0.13 0.05 8 1 0.19 -0.04 -0.04 -0.26 0.03 0.06 -0.48 -0.04 0.14 9 6 0.07 0.05 -0.03 -0.06 -0.05 0.03 -0.04 0.02 0.01 10 1 0.18 0.10 -0.07 -0.08 -0.06 0.04 0.03 0.04 -0.01 11 1 0.05 0.13 0.00 -0.03 -0.09 0.00 0.03 -0.15 -0.07 12 1 0.02 0.12 -0.06 -0.02 -0.08 0.04 0.08 -0.12 0.09 13 7 0.01 0.06 -0.02 -0.14 0.11 0.01 0.04 0.02 -0.02 14 6 0.20 -0.16 -0.01 0.13 -0.14 0.00 0.01 0.01 -0.01 15 8 -0.05 -0.01 0.02 -0.03 -0.01 0.01 -0.02 -0.03 0.01 16 6 -0.05 0.09 -0.01 -0.01 0.05 -0.01 -0.00 0.01 -0.00 17 1 -0.04 -0.15 -0.06 -0.04 -0.09 -0.04 0.00 -0.00 -0.00 18 1 0.01 -0.10 0.13 -0.01 -0.06 0.10 0.00 -0.00 0.00 19 1 -0.44 -0.03 0.13 -0.28 -0.03 0.08 -0.02 -0.00 0.01 20 1 -0.25 0.30 -0.02 -0.49 0.42 0.01 -0.06 0.12 -0.01 21 1 0.35 0.11 -0.11 -0.33 -0.05 0.13 0.68 0.11 -0.25 22 1 -0.05 0.02 -0.02 -0.14 0.16 0.05 0.18 -0.16 -0.03 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 -- 1367.4231 1375.7504 1397.4990 Red. masses -- 2.4672 1.2309 1.3011 Frc consts -- 2.7180 1.3726 1.4971 IR Inten -- 120.3395 105.6735 42.7704 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.21 -0.02 0.01 -0.02 -0.00 -0.02 0.02 0.00 2 6 -0.10 0.09 -0.01 -0.01 -0.02 0.01 0.01 0.00 -0.00 3 6 -0.04 -0.07 0.03 -0.00 0.06 -0.01 -0.00 -0.02 0.00 4 6 0.05 0.03 -0.02 0.02 -0.04 0.00 -0.02 0.04 -0.00 5 6 -0.02 -0.00 0.00 -0.03 0.00 0.01 0.02 -0.00 -0.00 6 6 -0.07 0.06 0.04 0.01 0.01 -0.00 -0.00 -0.02 0.00 7 1 0.04 0.50 -0.16 0.02 0.05 -0.02 -0.00 -0.01 0.01 8 1 -0.10 -0.01 0.03 -0.00 0.00 -0.00 0.06 0.00 -0.02 9 6 -0.01 -0.00 0.00 -0.09 -0.03 0.03 -0.02 -0.03 0.01 10 1 -0.06 -0.02 0.02 0.21 0.08 -0.09 0.06 0.00 -0.03 11 1 -0.01 -0.05 0.01 0.37 0.07 -0.54 0.05 0.07 -0.08 12 1 -0.01 -0.05 0.01 0.59 0.21 0.21 0.08 0.10 0.01 13 7 0.05 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 14 6 -0.03 0.03 -0.00 0.01 -0.02 0.00 0.03 -0.02 -0.00 15 8 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 16 6 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.14 0.01 0.04 17 1 0.09 0.02 0.02 -0.06 -0.02 -0.02 0.59 0.01 0.12 18 1 0.06 -0.00 -0.07 -0.04 -0.01 0.05 0.45 -0.11 -0.39 19 1 0.07 0.02 -0.03 -0.03 -0.01 0.02 0.37 0.14 -0.15 20 1 0.00 0.05 -0.01 0.10 -0.10 0.00 -0.10 0.09 -0.00 21 1 -0.03 0.12 0.02 -0.11 -0.04 0.04 0.05 0.01 -0.02 22 1 -0.44 0.58 0.02 -0.03 0.04 0.00 0.04 -0.04 -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 -- 1413.8366 1460.9885 1462.1149 Red. masses -- 2.5831 1.0780 1.0540 Frc consts -- 3.0422 1.3557 1.3276 IR Inten -- 458.4812 18.9624 16.0835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 2 6 0.02 0.04 -0.01 -0.00 -0.01 0.00 0.01 0.01 -0.00 3 6 -0.01 -0.18 0.04 0.00 0.03 -0.00 -0.00 -0.02 0.01 4 6 -0.07 0.21 -0.02 0.00 -0.02 -0.01 -0.01 0.01 -0.02 5 6 0.07 -0.01 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.05 -0.08 0.03 0.01 0.01 -0.00 -0.01 -0.01 0.00 7 1 0.01 0.11 -0.03 0.00 -0.01 -0.00 0.00 0.03 -0.02 8 1 0.30 0.02 -0.09 -0.00 -0.00 0.00 0.03 0.01 -0.01 9 6 -0.05 -0.11 0.04 -0.01 0.00 -0.02 -0.02 -0.01 -0.04 10 1 0.21 -0.01 -0.13 0.07 0.05 0.25 0.16 0.10 0.63 11 1 0.10 0.31 -0.14 -0.00 0.17 -0.01 0.01 0.46 -0.04 12 1 0.12 0.40 -0.06 0.02 -0.20 0.06 0.06 -0.44 0.13 13 7 0.06 -0.04 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 14 6 -0.05 0.08 -0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 15 8 -0.01 -0.04 0.01 -0.02 -0.02 0.01 0.01 0.00 -0.00 16 6 0.07 -0.02 -0.01 0.02 -0.05 0.00 -0.01 0.02 0.00 17 1 -0.20 0.11 -0.02 0.15 0.54 0.16 -0.05 -0.23 -0.06 18 1 -0.19 0.14 0.06 0.01 0.36 -0.43 -0.02 -0.12 0.17 19 1 -0.18 -0.09 0.06 -0.38 -0.14 0.17 0.14 0.05 -0.10 20 1 -0.27 0.27 0.01 -0.05 0.04 -0.01 -0.00 -0.01 -0.03 21 1 0.24 0.08 -0.09 -0.05 -0.02 0.01 0.02 0.01 -0.02 22 1 0.07 -0.05 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 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 -- 1471.7156 1473.5619 1493.5908 Red. masses -- 1.0454 1.6049 1.5979 Frc consts -- 1.3341 2.0533 2.1002 IR Inten -- 17.0107 116.6619 93.0218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 -0.01 0.06 -0.01 0.02 0.00 -0.01 2 6 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.09 -0.05 0.04 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.07 0.07 -0.03 4 6 0.00 0.01 -0.00 0.08 0.01 -0.02 0.10 -0.04 -0.02 5 6 -0.01 0.00 0.00 -0.14 0.04 0.03 -0.11 0.00 0.03 6 6 -0.00 -0.01 0.00 0.01 -0.13 0.02 0.03 -0.00 -0.01 7 1 0.01 0.03 -0.01 0.19 0.41 -0.13 0.08 0.12 -0.04 8 1 0.04 0.01 -0.01 0.58 0.15 -0.19 0.16 0.04 -0.05 9 6 0.00 0.00 -0.00 0.01 0.04 -0.01 -0.03 -0.07 0.02 10 1 -0.02 -0.00 0.03 -0.35 -0.11 0.07 0.56 0.17 -0.16 11 1 0.01 0.00 -0.01 0.05 -0.30 -0.06 -0.21 0.39 0.25 12 1 0.01 -0.03 0.01 0.10 -0.21 0.09 -0.34 0.27 -0.19 13 7 -0.00 0.01 0.00 -0.01 0.02 -0.00 -0.01 -0.01 0.01 14 6 -0.01 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 15 8 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 16 6 -0.01 -0.01 -0.05 -0.00 0.00 0.00 -0.00 0.00 -0.00 17 1 -0.29 0.37 0.03 0.04 -0.02 0.00 -0.01 -0.03 -0.01 18 1 0.33 -0.40 0.08 -0.03 0.04 -0.02 0.01 -0.04 0.03 19 1 0.20 0.18 0.65 -0.03 -0.02 -0.06 0.04 0.01 -0.00 20 1 0.01 -0.02 -0.01 0.00 0.01 0.01 -0.07 0.05 -0.00 21 1 0.02 0.00 -0.01 0.13 -0.00 -0.04 0.12 -0.03 -0.03 22 1 0.00 -0.00 -0.00 0.05 -0.01 -0.02 0.02 0.00 -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 -- 1545.4815 1560.9442 1637.7953 Red. masses -- 2.5855 2.3205 4.5410 Frc consts -- 3.6384 3.3312 7.1766 IR Inten -- 718.9180 37.4994 264.8574 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.01 -0.04 0.01 0.05 0.04 -0.03 2 6 -0.16 -0.02 0.05 -0.08 -0.03 0.03 -0.21 -0.11 0.08 3 6 0.18 -0.10 -0.03 0.10 0.05 -0.04 0.22 0.18 -0.09 4 6 -0.09 0.11 0.00 -0.05 0.07 0.00 -0.11 -0.07 0.04 5 6 -0.00 -0.06 0.01 -0.11 -0.12 0.05 0.23 0.13 -0.09 6 6 0.03 0.06 -0.02 0.11 0.16 -0.06 -0.16 -0.18 0.08 7 1 -0.01 -0.10 0.02 -0.01 -0.28 0.06 -0.02 0.31 -0.05 8 1 0.09 -0.05 -0.01 0.19 -0.09 -0.03 -0.33 0.08 0.07 9 6 0.02 -0.02 -0.00 0.02 0.01 -0.01 0.01 0.03 -0.00 10 1 -0.13 -0.07 0.07 -0.28 -0.10 0.10 -0.14 -0.03 0.03 11 1 0.05 0.04 -0.04 0.11 -0.16 -0.11 0.05 -0.15 -0.08 12 1 0.06 0.02 0.01 0.16 -0.13 0.08 0.09 -0.11 0.07 13 7 -0.12 0.10 0.01 0.05 -0.07 0.01 0.01 -0.07 0.01 14 6 -0.01 -0.09 0.03 -0.03 0.07 -0.02 -0.03 0.04 -0.00 15 8 0.03 0.05 -0.02 -0.01 -0.03 0.01 0.00 -0.01 0.00 16 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 17 1 0.07 0.08 0.03 -0.05 -0.06 -0.02 -0.01 -0.02 -0.01 18 1 0.01 0.08 -0.09 0.00 -0.06 0.07 0.01 -0.02 0.02 19 1 -0.11 -0.04 0.02 0.10 0.03 -0.02 0.05 0.01 -0.01 20 1 0.54 -0.50 -0.02 -0.55 0.47 0.03 -0.41 0.32 0.03 21 1 0.44 0.06 -0.14 0.04 -0.03 -0.01 0.30 -0.06 -0.08 22 1 0.07 -0.05 -0.01 0.02 -0.06 0.00 0.04 0.04 -0.01 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 -- 1731.0593 3012.5662 3044.6634 Red. masses -- 6.4538 1.0426 1.0380 Frc consts -- 11.3944 5.5751 5.6693 IR Inten -- 321.1564 31.4642 0.9891 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.02 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.07 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.02 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 0.01 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 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 -0.02 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 6 0.00 -0.00 -0.00 0.05 0.01 -0.02 -0.00 -0.00 -0.00 10 1 0.01 -0.00 -0.00 0.11 -0.25 0.01 0.00 -0.00 -0.00 11 1 -0.00 0.02 0.00 -0.51 0.00 -0.42 0.00 -0.00 0.00 12 1 -0.01 0.02 -0.01 -0.23 0.18 0.63 -0.00 0.00 0.00 13 7 -0.11 0.03 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 0.35 0.38 -0.21 -0.00 -0.00 0.00 -0.00 0.00 0.00 15 8 -0.18 -0.25 0.13 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 -0.04 -0.02 0.02 -0.00 -0.00 0.00 0.05 0.02 -0.02 17 1 -0.14 -0.07 -0.01 0.00 0.00 -0.00 -0.08 -0.16 0.64 18 1 -0.10 -0.04 0.11 0.00 0.00 0.00 -0.35 -0.41 -0.37 19 1 0.19 0.06 -0.07 0.00 -0.00 0.00 -0.11 0.35 -0.06 20 1 0.46 -0.48 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 21 1 -0.07 -0.02 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 22 1 -0.01 0.01 0.00 -0.01 -0.01 0.02 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 -- 3048.9362 3054.5011 3102.3970 Red. masses -- 1.0812 1.0961 1.1006 Frc consts -- 5.9218 6.0254 6.2412 IR Inten -- 63.1968 0.4844 3.5853 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.07 -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 0.00 -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 0.02 -0.00 -0.00 -0.00 0.00 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 6 -0.00 -0.00 -0.00 -0.03 -0.02 -0.08 -0.00 -0.00 -0.00 10 1 -0.00 0.01 -0.00 -0.01 0.01 -0.02 -0.00 0.00 -0.00 11 1 0.02 -0.00 0.02 0.58 -0.01 0.43 0.00 -0.00 0.00 12 1 -0.00 0.00 0.01 -0.25 0.18 0.62 -0.00 0.00 0.00 13 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.02 -0.09 17 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.10 -0.18 0.67 18 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.39 0.45 0.38 19 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 20 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 21 1 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 -0.31 -0.32 0.89 0.01 0.01 -0.02 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 -- 3152.8637 3155.8355 3204.4107 Red. masses -- 1.0972 1.1015 1.0897 Frc consts -- 6.4259 6.4632 6.5924 IR Inten -- 14.4477 7.3515 1.5018 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 -0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.08 0.01 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 0.02 0.01 7 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.42 -0.16 -0.09 8 1 0.01 -0.05 0.01 -0.00 0.00 -0.00 -0.15 0.86 -0.11 9 6 0.04 -0.08 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 -0.35 0.90 -0.05 0.00 -0.01 0.00 -0.01 0.04 -0.00 11 1 -0.14 -0.01 -0.12 0.00 0.00 0.00 -0.00 0.00 -0.00 12 1 -0.05 0.03 0.16 0.00 -0.00 -0.00 -0.00 0.00 0.01 13 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.01 -0.09 0.02 0.00 0.00 -0.00 17 1 0.00 0.00 -0.00 0.03 0.05 -0.25 -0.00 -0.00 0.00 18 1 0.00 0.00 0.00 0.14 0.15 0.15 -0.00 -0.00 -0.00 19 1 -0.00 0.01 -0.00 -0.29 0.87 -0.14 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 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -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 -- 3218.5920 3250.2958 3625.3185 Red. masses -- 1.0969 1.0922 1.0770 Frc consts -- 6.6947 6.7980 8.3395 IR Inten -- 3.2420 42.0234 96.6314 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 0.01 -0.09 0.01 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 0.04 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 -0.07 0.02 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 7 1 0.81 -0.30 -0.17 0.02 -0.01 -0.00 -0.00 0.00 0.00 8 1 0.08 -0.45 0.06 0.00 -0.01 0.00 0.00 0.00 -0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 1 0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 13 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 -0.05 0.03 14 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 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 0.00 0.00 -0.00 18 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 20 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.62 0.69 -0.36 21 1 0.00 -0.02 0.00 -0.17 0.97 -0.12 0.00 -0.00 0.00 22 1 0.00 0.01 -0.01 0.01 0.00 -0.01 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 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 -- 1804.877224 4532.224538 6008.488162 X 0.999311 -0.031567 -0.019502 Y 0.031294 0.999410 -0.014190 Z 0.019938 0.013570 0.999709 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04799 0.01911 0.01442 Rotational constants (GHZ): 0.99992 0.39820 0.30037 Zero-point vibrational energy 479571.8 (Joules/Mol) 114.62041 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 28.42 39.70 78.61 92.31 162.67 (Kelvin) 212.51 265.24 284.07 408.21 420.44 486.01 503.99 615.57 649.40 752.74 758.62 811.82 849.32 896.03 935.93 1008.56 1123.23 1166.25 1200.35 1331.45 1372.24 1387.14 1446.95 1458.28 1467.84 1497.16 1504.59 1525.20 1606.93 1708.30 1759.60 1778.77 1819.53 1873.39 1967.42 1979.40 2010.69 2034.20 2102.04 2103.66 2117.47 2120.13 2148.94 2223.60 2245.85 2356.42 2490.61 4334.41 4380.59 4386.74 4394.75 4463.66 4536.27 4540.54 4610.43 4630.84 4676.45 5216.02 Zero-point correction= 0.182659 (Hartree/Particle) Thermal correction to Energy= 0.195445 Thermal correction to Enthalpy= 0.196389 Thermal correction to Gibbs Free Energy= 0.140061 Sum of electronic and zero-point Energies= -3053.466985 Sum of electronic and thermal Energies= -3053.454199 Sum of electronic and thermal Enthalpies= -3053.453255 Sum of electronic and thermal Free Energies= -3053.509584 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.644 45.569 118.553 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.175 Rotational 0.889 2.981 32.264 Vibrational 120.866 39.607 44.115 Vibration 1 0.593 1.986 6.659 Vibration 2 0.593 1.984 5.996 Vibration 3 0.596 1.976 4.642 Vibration 4 0.597 1.971 4.325 Vibration 5 0.607 1.939 3.216 Vibration 6 0.617 1.905 2.702 Vibration 7 0.631 1.861 2.284 Vibration 8 0.637 1.843 2.157 Vibration 9 0.682 1.704 1.511 Vibration 10 0.688 1.688 1.461 Vibration 11 0.718 1.600 1.223 Vibration 12 0.727 1.575 1.165 Vibration 13 0.789 1.410 0.866 Vibration 14 0.810 1.358 0.792 Vibration 15 0.878 1.199 0.603 Vibration 16 0.882 1.190 0.593 Vibration 17 0.920 1.109 0.515 Vibration 18 0.948 1.052 0.467 Q Log10(Q) Ln(Q) Total Bot 0.377255D-64 -64.423365 -148.340281 Total V=0 0.392632D+20 19.593986 45.116820 Vib (Bot) 0.111087D-78 -78.954336 -181.799077 Vib (Bot) 1 0.104876D+02 1.020678 2.350198 Vib (Bot) 2 0.750526D+01 0.875366 2.015604 Vib (Bot) 3 0.378191D+01 0.577711 1.330228 Vib (Bot) 4 0.321714D+01 0.507470 1.168493 Vib (Bot) 5 0.181026D+01 0.257742 0.593472 Vib (Bot) 6 0.137376D+01 0.137911 0.317553 Vib (Bot) 7 0.108785D+01 0.036569 0.084204 Vib (Bot) 8 0.101090D+01 0.004708 0.010842 Vib (Bot) 9 0.676310D+00 -0.169854 -0.391104 Vib (Bot) 10 0.653617D+00 -0.184677 -0.425234 Vib (Bot) 11 0.550458D+00 -0.259275 -0.597004 Vib (Bot) 12 0.526606D+00 -0.278514 -0.641303 Vib (Bot) 13 0.407932D+00 -0.389412 -0.896654 Vib (Bot) 14 0.379523D+00 -0.420761 -0.968839 Vib (Bot) 15 0.307621D+00 -0.511984 -1.178886 Vib (Bot) 16 0.304086D+00 -0.517003 -1.190444 Vib (Bot) 17 0.274311D+00 -0.561757 -1.293493 Vib (Bot) 18 0.255469D+00 -0.592662 -1.364655 Vib (V=0) 0.115615D+06 5.063015 11.658023 Vib (V=0) 1 0.109996D+02 1.041375 2.397855 Vib (V=0) 2 0.802190D+01 0.904277 2.082175 Vib (V=0) 3 0.431482D+01 0.634962 1.462055 Vib (V=0) 4 0.375576D+01 0.574698 1.323292 Vib (V=0) 5 0.237804D+01 0.376220 0.866279 Vib (V=0) 6 0.196192D+01 0.292682 0.673925 Vib (V=0) 7 0.169725D+01 0.229747 0.529012 Vib (V=0) 8 0.162779D+01 0.211600 0.487226 Vib (V=0) 9 0.134107D+01 0.127451 0.293466 Vib (V=0) 10 0.132293D+01 0.121537 0.279849 Vib (V=0) 11 0.124364D+01 0.094696 0.218045 Vib (V=0) 12 0.122616D+01 0.088548 0.203890 Vib (V=0) 13 0.114530D+01 0.058918 0.135664 Vib (V=0) 14 0.112772D+01 0.052203 0.120202 Vib (V=0) 15 0.108705D+01 0.036251 0.083470 Vib (V=0) 16 0.108521D+01 0.035513 0.081772 Vib (V=0) 17 0.107030D+01 0.029507 0.067943 Vib (V=0) 18 0.106148D+01 0.025913 0.059668 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.135320D+09 8.131363 18.723155 Rotational 0.250962D+07 6.399608 14.735641 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004868 0.000001897 0.000004636 2 6 -0.000005494 0.000000169 0.000000642 3 6 0.000002695 0.000000971 -0.000003881 4 6 -0.000004397 0.000001384 -0.000001988 5 6 -0.000004552 0.000003829 -0.000001844 6 6 -0.000009928 0.000003756 -0.000000346 7 1 -0.000010801 0.000006179 -0.000000190 8 1 -0.000007603 0.000006850 -0.000006461 9 6 -0.000001608 0.000007528 -0.000006032 10 1 -0.000001398 0.000005967 -0.000009162 11 1 0.000001304 0.000001315 -0.000005663 12 1 0.000002937 0.000000952 -0.000008777 13 7 0.000002948 -0.000005817 0.000004730 14 6 0.000006918 -0.000003166 0.000004810 15 8 0.000002809 -0.000005565 0.000007223 16 6 0.000009212 -0.000006847 0.000000946 17 1 0.000011999 -0.000005665 0.000000441 18 1 0.000008979 -0.000005533 0.000001872 19 1 0.000010507 -0.000008599 0.000004323 20 1 0.000005470 0.000000717 -0.000003175 21 1 -0.000000383 -0.000002731 0.000007689 22 1 -0.000009050 0.000001661 0.000006517 23 35 -0.000005697 0.000000747 0.000003690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011999 RMS 0.000005470 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003242 RMS 0.000000760 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 --- 0.00003 0.00082 0.00263 0.00375 0.00574 Eigenvalues --- 0.00876 0.01192 0.01276 0.01825 0.02011 Eigenvalues --- 0.02270 0.02349 0.02723 0.03106 0.03973 Eigenvalues --- 0.04511 0.05140 0.05401 0.05579 0.05602 Eigenvalues --- 0.08768 0.10208 0.11311 0.11587 0.12052 Eigenvalues --- 0.12269 0.12604 0.13168 0.13265 0.13492 Eigenvalues --- 0.14041 0.14188 0.15393 0.17796 0.18439 Eigenvalues --- 0.19932 0.20485 0.21759 0.22418 0.23064 Eigenvalues --- 0.28889 0.30010 0.31947 0.32119 0.32675 Eigenvalues --- 0.33508 0.33532 0.33958 0.34342 0.34854 Eigenvalues --- 0.35072 0.35363 0.36077 0.36298 0.36441 Eigenvalues --- 0.37318 0.39428 0.42003 0.45617 0.48341 Eigenvalues --- 0.52976 0.60130 0.79143 Angle between quadratic step and forces= 85.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00179816 RMS(Int)= 0.00000441 Iteration 2 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76525 -0.00000 0.00000 -0.00000 -0.00000 2.76524 R2 2.76602 -0.00000 0.00000 0.00000 0.00000 2.76602 R3 2.06875 0.00000 0.00000 -0.00000 -0.00000 2.06875 R4 3.81461 0.00000 0.00000 0.00001 0.00001 3.81462 R5 2.58861 0.00000 0.00000 0.00000 0.00000 2.58861 R6 2.03678 0.00000 0.00000 0.00000 0.00000 2.03678 R7 2.71795 -0.00000 0.00000 -0.00002 -0.00002 2.71793 R8 2.63252 0.00000 0.00000 0.00002 0.00002 2.63253 R9 2.67649 -0.00000 0.00000 0.00000 0.00000 2.67649 R10 2.80068 0.00000 0.00000 0.00000 0.00000 2.80068 R11 2.56139 0.00000 0.00000 0.00000 0.00000 2.56139 R12 2.04346 0.00000 0.00000 -0.00000 -0.00000 2.04346 R13 2.04387 -0.00000 0.00000 0.00000 0.00000 2.04387 R14 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 R15 2.07128 -0.00000 0.00000 -0.00002 -0.00002 2.07126 R16 2.07213 0.00000 0.00000 0.00001 0.00001 2.07214 R17 2.61900 0.00000 0.00000 -0.00001 -0.00001 2.61900 R18 1.90567 0.00000 0.00000 -0.00000 -0.00000 1.90567 R19 2.30345 0.00000 0.00000 0.00000 0.00000 2.30345 R20 2.85001 -0.00000 0.00000 -0.00001 -0.00001 2.85000 R21 2.06371 0.00000 0.00000 -0.00005 -0.00005 2.06366 R22 2.06431 0.00000 0.00000 0.00005 0.00005 2.06436 R23 2.05326 -0.00000 0.00000 0.00000 0.00000 2.05326 A1 2.05375 0.00000 0.00000 -0.00000 -0.00000 2.05375 A2 1.93539 -0.00000 0.00000 0.00002 0.00002 1.93541 A3 1.87827 0.00000 0.00000 -0.00003 -0.00003 1.87824 A4 1.93736 0.00000 0.00000 0.00002 0.00002 1.93738 A5 1.85919 -0.00000 0.00000 -0.00003 -0.00003 1.85917 A6 1.77582 0.00000 0.00000 0.00001 0.00001 1.77583 A7 2.12061 -0.00000 0.00000 -0.00001 -0.00001 2.12060 A8 2.06330 0.00000 0.00000 0.00001 0.00001 2.06331 A9 2.09911 -0.00000 0.00000 -0.00001 -0.00001 2.09911 A10 2.07081 0.00000 0.00000 0.00001 0.00001 2.07082 A11 2.15470 -0.00000 0.00000 -0.00003 -0.00003 2.15467 A12 2.05764 -0.00000 0.00000 0.00002 0.00002 2.05766 A13 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A14 2.10412 0.00000 0.00000 0.00000 0.00000 2.10412 A15 2.07023 -0.00000 0.00000 0.00000 0.00000 2.07023 A16 2.11992 -0.00000 0.00000 -0.00000 -0.00000 2.11991 A17 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A18 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10044 A19 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A20 2.06758 0.00000 0.00000 -0.00000 -0.00000 2.06758 A21 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12341 A22 1.95053 0.00000 0.00000 -0.00000 -0.00000 1.95053 A23 1.92719 0.00000 0.00000 0.00006 0.00006 1.92725 A24 1.92746 -0.00000 0.00000 -0.00005 -0.00005 1.92741 A25 1.89912 -0.00000 0.00000 0.00002 0.00002 1.89914 A26 1.89439 -0.00000 0.00000 -0.00003 -0.00003 1.89436 A27 1.86263 0.00000 0.00000 0.00000 0.00000 1.86263 A28 2.23340 -0.00000 0.00000 -0.00003 -0.00003 2.23338 A29 2.03741 -0.00000 0.00000 0.00002 0.00002 2.03743 A30 2.01169 0.00000 0.00000 -0.00002 -0.00002 2.01168 A31 2.14047 0.00000 0.00000 0.00001 0.00001 2.14048 A32 1.98787 0.00000 0.00000 -0.00002 -0.00002 1.98785 A33 2.15485 -0.00000 0.00000 0.00000 0.00000 2.15485 A34 1.93164 0.00000 0.00000 0.00045 0.00045 1.93208 A35 1.92746 0.00000 0.00000 -0.00050 -0.00050 1.92695 A36 1.90108 -0.00000 0.00000 0.00002 0.00002 1.90110 A37 1.88308 -0.00000 0.00000 0.00001 0.00001 1.88309 A38 1.91121 0.00000 0.00000 0.00018 0.00018 1.91139 A39 1.90923 0.00000 0.00000 -0.00015 -0.00015 1.90908 D1 0.02973 0.00000 0.00000 0.00004 0.00004 0.02977 D2 -3.13167 0.00000 0.00000 0.00005 0.00005 -3.13162 D3 -2.22687 0.00000 0.00000 -0.00001 -0.00001 -2.22688 D4 0.89491 -0.00000 0.00000 0.00000 0.00000 0.89492 D5 2.12813 -0.00000 0.00000 -0.00002 -0.00002 2.12811 D6 -1.03327 -0.00000 0.00000 -0.00001 -0.00001 -1.03328 D7 -0.01992 -0.00000 0.00000 -0.00000 -0.00000 -0.01992 D8 3.13792 0.00000 0.00000 0.00001 0.00001 3.13793 D9 2.23576 -0.00000 0.00000 0.00005 0.00005 2.23580 D10 -0.88959 0.00000 0.00000 0.00006 0.00006 -0.88953 D11 -2.12826 -0.00000 0.00000 0.00006 0.00006 -2.12820 D12 1.02958 -0.00000 0.00000 0.00007 0.00007 1.02965 D13 -0.02743 -0.00000 0.00000 -0.00001 -0.00001 -0.02744 D14 3.12381 -0.00000 0.00000 0.00005 0.00005 3.12386 D15 3.13438 -0.00000 0.00000 -0.00003 -0.00003 3.13435 D16 0.00243 -0.00000 0.00000 0.00004 0.00004 0.00247 D17 0.01558 -0.00000 0.00000 -0.00005 -0.00005 0.01553 D18 -3.12482 -0.00000 0.00000 -0.00004 -0.00004 -3.12485 D19 -3.13512 0.00000 0.00000 -0.00011 -0.00011 -3.13523 D20 0.00767 0.00000 0.00000 -0.00010 -0.00010 0.00757 D21 -0.12649 -0.00000 0.00000 -0.00096 -0.00096 -0.12744 D22 3.05678 0.00000 0.00000 -0.00019 -0.00019 3.05659 D23 3.02468 -0.00000 0.00000 -0.00089 -0.00089 3.02379 D24 -0.07524 0.00000 0.00000 -0.00012 -0.00012 -0.07536 D25 -0.00648 0.00000 0.00000 0.00009 0.00009 -0.00639 D26 3.13590 0.00000 0.00000 0.00003 0.00003 3.13593 D27 3.13394 0.00000 0.00000 0.00007 0.00007 3.13402 D28 -0.00686 0.00000 0.00000 0.00001 0.00001 -0.00685 D29 -3.12049 0.00000 0.00000 0.00037 0.00037 -3.12012 D30 -1.00395 0.00000 0.00000 0.00043 0.00043 -1.00352 D31 1.05199 0.00000 0.00000 0.00044 0.00044 1.05243 D32 0.02228 0.00000 0.00000 0.00038 0.00038 0.02266 D33 2.13882 0.00000 0.00000 0.00044 0.00044 2.13926 D34 -2.08843 0.00000 0.00000 0.00045 0.00045 -2.08798 D35 0.00908 -0.00000 0.00000 -0.00006 -0.00006 0.00902 D36 3.13389 -0.00000 0.00000 -0.00007 -0.00007 3.13382 D37 -3.13332 0.00000 0.00000 0.00000 0.00000 -3.13331 D38 -0.00851 -0.00000 0.00000 -0.00001 -0.00001 -0.00851 D39 0.02142 0.00000 0.00000 0.00060 0.00060 0.02202 D40 -3.11672 0.00000 0.00000 0.00097 0.00097 -3.11575 D41 3.12186 -0.00000 0.00000 -0.00016 -0.00016 3.12170 D42 -0.01628 -0.00000 0.00000 0.00021 0.00021 -0.01607 D43 -1.00426 0.00000 0.00000 0.00599 0.00599 -0.99826 D44 1.07982 0.00000 0.00000 0.00597 0.00597 1.08579 D45 -3.10632 0.00000 0.00000 0.00549 0.00549 -3.10084 D46 2.14082 -0.00000 0.00000 0.00636 0.00636 2.14718 D47 -2.05829 0.00000 0.00000 0.00634 0.00634 -2.05195 D48 0.03876 -0.00000 0.00000 0.00586 0.00586 0.04461 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.009588 0.001800 NO RMS Displacement 0.001798 0.001200 NO Predicted change in Energy=-4.761403D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4633 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4637 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,23) 2.0186 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3698 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0778 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4383 -DE/DX = 0.0 ! ! R8 R(3,13) 1.3931 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4163 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4821 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3554 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0813 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0816 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0861 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0961 -DE/DX = 0.0 ! ! R16 R(9,12) 1.0965 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3859 -DE/DX = 0.0 ! ! R18 R(13,20) 1.0084 -DE/DX = 0.0 ! ! R19 R(14,15) 1.2189 -DE/DX = 0.0 ! ! R20 R(14,16) 1.5082 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0921 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0924 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0865 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.6714 -DE/DX = 0.0 ! ! A2 A(2,1,22) 110.8894 -DE/DX = 0.0 ! ! A3 A(2,1,23) 107.6169 -DE/DX = 0.0 ! ! A4 A(6,1,22) 111.0026 -DE/DX = 0.0 ! ! A5 A(6,1,23) 106.5239 -DE/DX = 0.0 ! ! A6 A(22,1,23) 101.7472 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.5017 -DE/DX = 0.0 ! ! A8 A(1,2,21) 118.2182 -DE/DX = 0.0 ! ! A9 A(3,2,21) 120.2703 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.6487 -DE/DX = 0.0 ! ! A11 A(2,3,13) 123.4551 -DE/DX = 0.0 ! ! A12 A(4,3,13) 117.894 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.8275 -DE/DX = 0.0 ! ! A14 A(3,4,9) 120.5572 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.6152 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.4622 -DE/DX = 0.0 ! ! A17 A(4,5,8) 118.191 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.3467 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.8666 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.4639 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.6627 -DE/DX = 0.0 ! ! A22 A(4,9,10) 111.757 -DE/DX = 0.0 ! ! A23 A(4,9,11) 110.42 -DE/DX = 0.0 ! ! A24 A(4,9,12) 110.4352 -DE/DX = 0.0 ! ! A25 A(10,9,11) 108.8116 -DE/DX = 0.0 ! ! A26 A(10,9,12) 108.5406 -DE/DX = 0.0 ! ! A27 A(11,9,12) 106.7207 -DE/DX = 0.0 ! ! A28 A(3,13,14) 127.9647 -DE/DX = 0.0 ! ! A29 A(3,13,20) 116.7351 -DE/DX = 0.0 ! ! A30 A(14,13,20) 115.2615 -DE/DX = 0.0 ! ! A31 A(13,14,15) 122.6397 -DE/DX = 0.0 ! ! A32 A(13,14,16) 113.8964 -DE/DX = 0.0 ! ! A33 A(15,14,16) 123.4636 -DE/DX = 0.0 ! ! A34 A(14,16,17) 110.6746 -DE/DX = 0.0 ! ! A35 A(14,16,18) 110.435 -DE/DX = 0.0 ! ! A36 A(14,16,19) 108.9237 -DE/DX = 0.0 ! ! A37 A(17,16,18) 107.8926 -DE/DX = 0.0 ! ! A38 A(17,16,19) 109.5045 -DE/DX = 0.0 ! ! A39 A(18,16,19) 109.391 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.7037 -DE/DX = 0.0 ! ! D2 D(6,1,2,21) -179.4314 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) -127.5901 -DE/DX = 0.0 ! ! D4 D(22,1,2,21) 51.2748 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) 121.9329 -DE/DX = 0.0 ! ! D6 D(23,1,2,21) -59.2022 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.1414 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 179.7896 -DE/DX = 0.0 ! ! D9 D(22,1,6,5) 128.0993 -DE/DX = 0.0 ! ! D10 D(22,1,6,7) -50.9697 -DE/DX = 0.0 ! ! D11 D(23,1,6,5) -121.9401 -DE/DX = 0.0 ! ! D12 D(23,1,6,7) 58.9909 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -1.5715 -DE/DX = 0.0 ! ! D14 D(1,2,3,13) 178.9811 -DE/DX = 0.0 ! ! D15 D(21,2,3,4) 179.5867 -DE/DX = 0.0 ! ! D16 D(21,2,3,13) 0.1392 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.8925 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -179.0389 -DE/DX = 0.0 ! ! D19 D(13,3,4,5) -179.6291 -DE/DX = 0.0 ! ! D20 D(13,3,4,9) 0.4394 -DE/DX = 0.0 ! ! D21 D(2,3,13,14) -7.2471 -DE/DX = 0.0 ! ! D22 D(2,3,13,20) 175.1406 -DE/DX = 0.0 ! ! D23 D(4,3,13,14) 173.3016 -DE/DX = 0.0 ! ! D24 D(4,3,13,20) -4.3107 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.371 -DE/DX = 0.0 ! ! D26 D(3,4,5,8) 179.6739 -DE/DX = 0.0 ! ! D27 D(9,4,5,6) 179.5618 -DE/DX = 0.0 ! ! D28 D(9,4,5,8) -0.3933 -DE/DX = 0.0 ! ! D29 D(3,4,9,10) -178.7907 -DE/DX = 0.0 ! ! D30 D(3,4,9,11) -57.5219 -DE/DX = 0.0 ! ! D31 D(3,4,9,12) 60.2745 -DE/DX = 0.0 ! ! D32 D(5,4,9,10) 1.2763 -DE/DX = 0.0 ! ! D33 D(5,4,9,11) 122.5451 -DE/DX = 0.0 ! ! D34 D(5,4,9,12) -119.6585 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 0.5201 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 179.5585 -DE/DX = 0.0 ! ! D37 D(8,5,6,1) -179.5258 -DE/DX = 0.0 ! ! D38 D(8,5,6,7) -0.4874 -DE/DX = 0.0 ! ! D39 D(3,13,14,15) 1.2275 -DE/DX = 0.0 ! ! D40 D(3,13,14,16) -178.5747 -DE/DX = 0.0 ! ! D41 D(20,13,14,15) 178.8696 -DE/DX = 0.0 ! ! D42 D(20,13,14,16) -0.9326 -DE/DX = 0.0 ! ! D43 D(13,14,16,17) -57.5397 -DE/DX = 0.0 ! ! D44 D(13,14,16,18) 61.8691 -DE/DX = 0.0 ! ! D45 D(13,14,16,19) -177.9791 -DE/DX = 0.0 ! ! D46 D(15,14,16,17) 122.66 -DE/DX = 0.0 ! ! D47 D(15,14,16,18) -117.9313 -DE/DX = 0.0 ! ! D48 D(15,14,16,19) 2.2206 -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 0.402519D+01 0.102310D+02 0.341270D+02 x 0.389783D+01 0.990728D+01 0.330471D+02 y 0.100447D+01 0.255311D+01 0.851626D+01 z 0.110919D-01 0.281929D-01 0.940413D-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 0.196374D+03 0.290996D+02 0.323776D+02 aniso 0.121462D+03 0.179989D+02 0.200264D+02 xx 0.229989D+03 0.340809D+02 0.379201D+02 yx 0.182258D+02 0.270079D+01 0.300503D+01 yy 0.127582D+03 0.189056D+02 0.210354D+02 zx 0.247630D+02 0.366949D+01 0.408286D+01 zy 0.205535D+02 0.304572D+01 0.338882D+01 zz 0.231550D+03 0.343122D+02 0.381774D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.02856701 0.00677992 0.02073067 6 -2.65924370 -0.64288138 0.00659313 6 -3.85081453 -1.51662280 2.13206457 6 -2.39019529 -1.85408353 4.39921460 6 0.21964897 -1.26271381 4.45014594 6 1.43039612 -0.37659116 2.37418742 1 3.42009946 0.08949228 2.40983437 1 1.23781190 -1.53771513 6.20041107 6 -3.58953842 -2.83280728 6.73319483 1 -2.25290183 -2.94264579 8.28690371 1 -5.17058170 -1.61921472 7.29683214 1 -4.37543459 -4.72188238 6.40533936 7 -6.41173623 -2.12065569 2.21555784 6 -8.22106835 -1.72740476 0.36330231 8 -7.72358086 -0.78667806 -1.67958795 6 -10.84160489 -2.55901211 1.11415132 1 -10.85345382 -4.55884878 1.62348214 1 -11.49794976 -1.48408252 2.74972881 1 -12.11732415 -2.24593323 -0.46395011 1 -7.06057996 -2.88182817 3.83765270 1 -3.70357418 -0.38376876 -1.72277169 1 0.33016011 1.91486452 -0.71953086 35 1.74775628 -2.13427194 -2.62719410 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.402519D+01 0.102310D+02 0.341270D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.402519D+01 0.102310D+02 0.341270D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.196374D+03 0.290996D+02 0.323776D+02 aniso 0.121462D+03 0.179989D+02 0.200264D+02 xx 0.231418D+03 0.342926D+02 0.381557D+02 yx 0.136373D+02 0.202084D+01 0.224849D+01 yy 0.125122D+03 0.185411D+02 0.206298D+02 zx -0.260006D+02 -0.385289D+01 -0.428691D+01 zy -0.157397D+02 -0.233238D+01 -0.259512D+01 zz 0.232581D+03 0.344649D+02 0.383474D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C9H11Br1N1O1(1+)\ANZOVI NO\12-May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3L YP/6-311+G(2d,p) Freq\\C9H11ONBr(+1) 2-methylacetanilide arenium 5-bro mo H2O\\1,1\C,0.0107389388,0.0024595489,-0.0155037815\C,-0.005907057,0 .0209182001,1.4475903302\C,1.153782839,0.0198999072,2.1766717662\C,2.4 087112881,-0.03446459,1.4760706693\C,2.4489693509,-0.0670527642,0.0606 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"I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 1 hours 58 minutes 44.3 seconds. Elapsed time: 0 days 1 hours 59 minutes 8.9 seconds. File lengths (MBytes): RWF= 437 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 19:31:11 2026.