Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556312/Gau-5869.inp" -scrdir="/scratch/webmo-13362/556312/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5870. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------------------------- C9H10O4N(+1) orthoa arenium nitration of ethyl benzoate isomer 1 ---------------------------------------------------------------- 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 C 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 C 9 B9 7 A8 6 D7 0 C 10 B10 9 A9 7 D8 0 H 11 B11 10 A10 9 D9 0 H 11 B12 10 A11 9 D10 0 H 11 B13 10 A12 9 D11 0 H 10 B14 9 A13 7 D12 0 H 10 B15 9 A14 7 D13 0 H 5 B16 6 A15 1 D14 0 H 4 B17 5 A16 6 D15 0 H 3 B18 4 A17 5 D16 0 H 2 B19 1 A18 6 D17 0 N 1 B20 2 A19 3 D18 0 O 21 B21 1 A20 2 D19 0 O 21 B22 1 A21 2 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.47393 B2 1.37067 B3 1.41319 B4 1.41465 B5 1.47733 B6 1.50992 B7 1.20995 B8 1.32847 B9 1.47533 B10 1.51227 B11 1.09464 B12 1.09414 B13 1.09422 B14 1.09315 B15 1.09299 B16 1.08553 B17 1.08764 B18 1.08488 B19 1.08667 B20 1.64755 B21 1.20712 B22 1.20553 B23 1.10022 A1 120.91611 A2 119.05925 A3 122.68303 A4 117.42206 A5 121.08836 A6 121.37327 A7 111.06108 A8 116.44366 A9 107.6292 A10 108.86516 A11 111.3555 A12 111.39473 A13 107.22638 A14 107.11318 A15 119.17621 A16 118.52253 A17 120.02296 A18 117.27052 A19 105.85892 A20 113.30053 A21 116.325 A22 111.04902 D1 -2.63493 D2 2.25546 D3 1.809 D4 -178.13877 D5 -170.85002 D6 10.27603 D7 -179.84958 D8 -179.66364 D9 -179.97048 D10 -60.99048 D11 61.01805 D12 -57.79223 D13 58.52082 D14 -179.5932 D15 178.42958 D16 179.95592 D17 -176.63395 D18 128.52758 D19 58.50812 D20 -121.06067 D21 -125.27068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4739 estimate D2E/DX2 ! ! R2 R(1,6) 1.4773 estimate D2E/DX2 ! ! R3 R(1,21) 1.6475 estimate D2E/DX2 ! ! R4 R(1,24) 1.1002 estimate D2E/DX2 ! ! R5 R(2,3) 1.3707 estimate D2E/DX2 ! ! R6 R(2,20) 1.0867 estimate D2E/DX2 ! ! R7 R(3,4) 1.4132 estimate D2E/DX2 ! ! R8 R(3,19) 1.0849 estimate D2E/DX2 ! ! R9 R(4,5) 1.4147 estimate D2E/DX2 ! ! R10 R(4,18) 1.0876 estimate D2E/DX2 ! ! R11 R(5,6) 1.3714 estimate D2E/DX2 ! ! R12 R(5,17) 1.0855 estimate D2E/DX2 ! ! R13 R(6,7) 1.5099 estimate D2E/DX2 ! ! R14 R(7,8) 1.2099 estimate D2E/DX2 ! ! R15 R(7,9) 1.3285 estimate D2E/DX2 ! ! R16 R(9,10) 1.4753 estimate D2E/DX2 ! ! R17 R(10,11) 1.5123 estimate D2E/DX2 ! ! R18 R(10,15) 1.0931 estimate D2E/DX2 ! ! R19 R(10,16) 1.093 estimate D2E/DX2 ! ! R20 R(11,12) 1.0946 estimate D2E/DX2 ! ! R21 R(11,13) 1.0941 estimate D2E/DX2 ! ! R22 R(11,14) 1.0942 estimate D2E/DX2 ! ! R23 R(21,22) 1.2071 estimate D2E/DX2 ! ! R24 R(21,23) 1.2055 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.4221 estimate D2E/DX2 ! ! A2 A(2,1,21) 105.8589 estimate D2E/DX2 ! ! A3 A(2,1,24) 111.049 estimate D2E/DX2 ! ! A4 A(6,1,21) 112.6222 estimate D2E/DX2 ! ! A5 A(6,1,24) 109.5152 estimate D2E/DX2 ! ! A6 A(21,1,24) 98.7626 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.9161 estimate D2E/DX2 ! ! A8 A(1,2,20) 117.2705 estimate D2E/DX2 ! ! A9 A(3,2,20) 121.7944 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.0593 estimate D2E/DX2 ! ! A11 A(2,3,19) 120.8771 estimate D2E/DX2 ! ! A12 A(4,3,19) 120.023 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.683 estimate D2E/DX2 ! ! A14 A(3,4,18) 118.7918 estimate D2E/DX2 ! ! A15 A(5,4,18) 118.5225 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.9268 estimate D2E/DX2 ! ! A17 A(4,5,17) 120.8964 estimate D2E/DX2 ! ! A18 A(6,5,17) 119.1762 estimate D2E/DX2 ! ! A19 A(1,6,5) 119.945 estimate D2E/DX2 ! ! A20 A(1,6,7) 121.0884 estimate D2E/DX2 ! ! A21 A(5,6,7) 118.925 estimate D2E/DX2 ! ! A22 A(6,7,8) 121.3733 estimate D2E/DX2 ! ! A23 A(6,7,9) 111.0611 estimate D2E/DX2 ! ! A24 A(8,7,9) 127.5545 estimate D2E/DX2 ! ! A25 A(7,9,10) 116.4437 estimate D2E/DX2 ! ! A26 A(9,10,11) 107.6292 estimate D2E/DX2 ! ! A27 A(9,10,15) 107.2264 estimate D2E/DX2 ! ! A28 A(9,10,16) 107.1132 estimate D2E/DX2 ! ! A29 A(11,10,15) 113.0139 estimate D2E/DX2 ! ! A30 A(11,10,16) 113.0208 estimate D2E/DX2 ! ! A31 A(15,10,16) 108.5119 estimate D2E/DX2 ! ! A32 A(10,11,12) 108.8652 estimate D2E/DX2 ! ! A33 A(10,11,13) 111.3555 estimate D2E/DX2 ! ! A34 A(10,11,14) 111.3947 estimate D2E/DX2 ! ! A35 A(12,11,13) 108.0142 estimate D2E/DX2 ! ! A36 A(12,11,14) 108.0203 estimate D2E/DX2 ! ! A37 A(13,11,14) 109.0743 estimate D2E/DX2 ! ! A38 A(1,21,22) 113.3005 estimate D2E/DX2 ! ! A39 A(1,21,23) 116.325 estimate D2E/DX2 ! ! A40 A(22,21,23) 130.3727 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 1.809 estimate D2E/DX2 ! ! D2 D(6,1,2,20) -176.6339 estimate D2E/DX2 ! ! D3 D(21,1,2,3) 128.5276 estimate D2E/DX2 ! ! D4 D(21,1,2,20) -49.9154 estimate D2E/DX2 ! ! D5 D(24,1,2,3) -125.2707 estimate D2E/DX2 ! ! D6 D(24,1,2,20) 56.2864 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.5118 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -178.1388 estimate D2E/DX2 ! ! D9 D(21,1,6,5) -123.8604 estimate D2E/DX2 ! ! D10 D(21,1,6,7) 58.5127 estimate D2E/DX2 ! ! D11 D(24,1,6,5) 127.3079 estimate D2E/DX2 ! ! D12 D(24,1,6,7) -50.319 estimate D2E/DX2 ! ! D13 D(2,1,21,22) 58.5081 estimate D2E/DX2 ! ! D14 D(2,1,21,23) -121.0607 estimate D2E/DX2 ! ! D15 D(6,1,21,22) -171.9195 estimate D2E/DX2 ! ! D16 D(6,1,21,23) 8.5117 estimate D2E/DX2 ! ! D17 D(24,1,21,22) -56.426 estimate D2E/DX2 ! ! D18 D(24,1,21,23) 124.0052 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -2.6349 estimate D2E/DX2 ! ! D20 D(1,2,3,19) 179.6849 estimate D2E/DX2 ! ! D21 D(20,2,3,4) 175.7367 estimate D2E/DX2 ! ! D22 D(20,2,3,19) -1.9435 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 2.2555 estimate D2E/DX2 ! ! D24 D(2,3,4,18) -177.1473 estimate D2E/DX2 ! ! D25 D(19,3,4,5) 179.9559 estimate D2E/DX2 ! ! D26 D(19,3,4,18) 0.5531 estimate D2E/DX2 ! ! D27 D(3,4,5,6) -0.9748 estimate D2E/DX2 ! ! D28 D(3,4,5,17) 178.734 estimate D2E/DX2 ! ! D29 D(18,4,5,6) 178.4296 estimate D2E/DX2 ! ! D30 D(18,4,5,17) -1.8616 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 0.1206 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 177.7988 estimate D2E/DX2 ! ! D33 D(17,5,6,1) -179.5932 estimate D2E/DX2 ! ! D34 D(17,5,6,7) -1.915 estimate D2E/DX2 ! ! D35 D(1,6,7,8) -170.85 estimate D2E/DX2 ! ! D36 D(1,6,7,9) 10.276 estimate D2E/DX2 ! ! D37 D(5,6,7,8) 11.4993 estimate D2E/DX2 ! ! D38 D(5,6,7,9) -167.3747 estimate D2E/DX2 ! ! D39 D(6,7,9,10) -179.8496 estimate D2E/DX2 ! ! D40 D(8,7,9,10) 1.3631 estimate D2E/DX2 ! ! D41 D(7,9,10,11) -179.6636 estimate D2E/DX2 ! ! D42 D(7,9,10,15) -57.7922 estimate D2E/DX2 ! ! D43 D(7,9,10,16) 58.5208 estimate D2E/DX2 ! ! D44 D(9,10,11,12) -179.9705 estimate D2E/DX2 ! ! D45 D(9,10,11,13) -60.9905 estimate D2E/DX2 ! ! D46 D(9,10,11,14) 61.0181 estimate D2E/DX2 ! ! D47 D(15,10,11,12) 61.8268 estimate D2E/DX2 ! ! D48 D(15,10,11,13) -179.1932 estimate D2E/DX2 ! ! D49 D(15,10,11,14) -57.1846 estimate D2E/DX2 ! ! D50 D(16,10,11,12) -61.9036 estimate D2E/DX2 ! ! D51 D(16,10,11,13) 57.0764 estimate D2E/DX2 ! ! D52 D(16,10,11,14) 179.085 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= 126 maximum allowed number of steps= 144. 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 1.473928 3 6 0 1.175925 0.000000 2.178153 4 6 0 2.398808 -0.056789 1.472153 5 6 0 2.465312 -0.067243 0.059106 6 6 0 1.310683 -0.041396 -0.680373 7 6 0 1.408827 -0.002478 -2.186593 8 8 0 2.458772 -0.199493 -2.754729 9 8 0 0.234204 0.289522 -2.734160 10 6 0 0.194309 0.355227 -4.207483 11 6 0 -1.220022 0.705742 -4.612178 12 1 0 -1.272707 0.759370 -5.704235 13 1 0 -1.930794 -0.055171 -4.276089 14 1 0 -1.520729 1.678183 -4.210613 15 1 0 0.926089 1.105587 -4.518008 16 1 0 0.516807 -0.619728 -4.581756 17 1 0 3.421769 -0.090849 -0.453743 18 1 0 3.327593 -0.103969 2.036159 19 1 0 1.175193 0.005121 3.263019 20 1 0 -0.965536 -0.026246 1.971833 21 7 0 -0.987182 -1.239832 -0.450225 22 8 0 -2.111441 -1.134093 -0.023604 23 8 0 -0.488520 -2.099503 -1.132582 24 1 0 -0.592919 0.838319 -0.395162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473928 0.000000 3 C 2.475308 1.370669 0.000000 4 C 2.815091 2.399480 1.413189 0.000000 5 C 2.466937 2.843239 2.481412 1.414650 0.000000 6 C 1.477333 2.522026 2.862000 2.411974 1.371373 7 C 2.601152 3.922271 4.370957 3.790704 2.482643 8 O 3.697822 4.895600 5.100865 4.229715 2.816949 9 O 2.759403 4.224533 5.010138 4.743259 3.592695 10 C 4.226921 5.695821 6.470403 6.106377 4.851775 11 C 4.822728 6.247176 7.235139 7.120145 6.000007 12 H 5.893617 7.329560 8.288817 8.102263 6.918972 13 H 4.692116 6.065781 7.163239 7.196370 6.174125 14 H 4.781022 6.119062 7.134744 7.118056 6.096354 15 H 4.742612 6.163056 6.791415 6.277105 4.969377 16 H 4.652272 6.109210 6.820181 6.364639 5.063547 17 H 3.452917 3.928443 3.461061 2.180982 1.085532 18 H 3.902516 3.376357 2.158853 1.087645 2.157224 19 H 3.468198 2.140549 1.084878 2.169854 3.454664 20 H 2.195694 1.086673 2.151537 3.401385 3.928222 21 N 1.647547 2.492804 3.622787 4.069404 3.681589 22 O 2.396854 2.826120 4.115905 4.872394 4.700179 23 O 2.435017 3.382375 4.259021 4.392492 3.778271 24 H 1.100220 2.132564 3.233193 3.638476 3.221673 6 7 8 9 10 6 C 0.000000 7 C 1.509916 0.000000 8 O 2.376143 1.209949 0.000000 9 O 2.342297 1.328470 2.277775 0.000000 10 C 3.720767 2.384744 2.746998 1.475327 0.000000 11 C 4.735164 3.646352 4.219371 2.411424 1.512274 12 H 5.705639 4.488300 4.852106 3.363463 2.134416 13 H 4.841130 3.939777 4.647973 2.680220 2.165456 14 H 4.841120 3.937458 4.634834 2.681060 2.166005 15 H 4.023795 2.626089 2.676098 2.080092 1.093146 16 H 4.023120 2.629353 2.699231 2.078511 1.092988 17 H 2.123791 2.657539 2.496739 3.937709 4.970518 18 H 3.383990 4.639353 4.869968 5.699108 7.000814 19 H 3.945993 5.454623 6.156519 6.077211 7.542752 20 H 3.495082 4.788598 5.839203 4.866771 6.298787 21 N 2.601807 3.207316 4.274066 3.007834 4.249368 22 O 3.651886 4.283849 5.405495 3.856922 5.003939 23 O 2.770818 3.018009 3.863668 2.965607 3.993366 24 H 2.116352 2.814809 3.994675 2.540909 3.922614 11 12 13 14 15 11 C 0.000000 12 H 1.094642 0.000000 13 H 1.094140 1.770920 0.000000 14 H 1.094222 1.771056 1.782403 0.000000 15 H 2.185072 2.522242 3.093165 2.531655 0.000000 16 H 2.185034 2.522743 2.530397 3.093493 1.774341 17 H 6.282783 7.094268 6.577350 6.455372 4.917126 18 H 8.095481 9.045541 8.215686 8.105828 7.084304 19 H 8.261153 9.325918 8.154075 8.119255 7.862408 20 H 6.629462 7.722277 6.322111 6.437076 6.854001 21 N 4.600144 5.628761 4.114737 4.789572 5.070351 22 O 5.023408 6.046342 4.390938 5.078275 5.868768 23 O 4.529026 5.448680 4.017596 4.981028 4.871841 24 H 4.265449 5.352999 4.201170 4.015453 4.401895 16 17 18 19 20 16 H 0.000000 17 H 5.075333 0.000000 18 H 7.208559 2.491717 0.000000 19 H 7.897113 4.344033 2.479901 0.000000 20 H 6.745301 5.013585 4.294314 2.500173 0.000000 21 N 4.440277 4.556206 5.107795 4.473695 2.709174 22 O 5.286682 5.647105 5.906511 4.785568 2.553858 23 O 3.885513 4.448131 5.346569 5.149630 3.763420 24 H 4.570006 4.121225 4.708465 4.147617 2.547348 21 22 23 24 21 N 0.000000 22 O 1.207123 0.000000 23 O 1.205533 2.189914 0.000000 24 H 2.115936 2.516818 3.030756 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942764 0.541301 -0.490441 2 6 0 2.374165 0.817759 -0.707524 3 6 0 3.314489 -0.165473 -0.540856 4 6 0 2.900999 -1.443248 -0.101059 5 6 0 1.544233 -1.768694 0.132406 6 6 0 0.571821 -0.818874 -0.049038 7 6 0 -0.873298 -1.204415 0.157929 8 8 0 -1.177071 -2.256490 0.672553 9 8 0 -1.689396 -0.267616 -0.312416 10 6 0 -3.135254 -0.522904 -0.167803 11 6 0 -3.870522 0.653102 -0.770599 12 1 0 -4.947737 0.484541 -0.673463 13 1 0 -3.625642 1.584632 -0.251535 14 1 0 -3.640016 0.765252 -1.834371 15 1 0 -3.349708 -1.466869 -0.675649 16 1 0 -3.334260 -0.649961 0.899378 17 1 0 1.257022 -2.766020 0.450572 18 1 0 3.655815 -2.206327 0.074822 19 1 0 4.367399 0.037396 -0.705732 20 1 0 2.649698 1.833627 -0.977620 21 7 0 0.409991 1.709834 0.541594 22 8 0 0.568941 2.829164 0.118532 23 8 0 -0.060930 1.328461 1.583754 24 1 0 0.348763 0.815422 -1.375034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0255040 0.5472261 0.4037234 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 903.8064322664 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+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= 24. 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= 230 RedAO= T EigKep= 6.11D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 11988003. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1578 242. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1997 509. Error on total polarization charges = 0.00543 SCF Done: E(RB3LYP) = -704.297682827 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0093 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24979 -19.24866 -19.22865 -19.17794 -14.63610 Alpha occ. eigenvalues -- -10.36178 -10.31238 -10.30461 -10.29944 -10.29850 Alpha occ. eigenvalues -- -10.26932 -10.26670 -10.26130 -10.19048 -1.29288 Alpha occ. eigenvalues -- -1.13932 -1.13111 -1.05566 -0.94375 -0.85235 Alpha occ. eigenvalues -- -0.84153 -0.79176 -0.74012 -0.70038 -0.66650 Alpha occ. eigenvalues -- -0.65309 -0.61296 -0.59881 -0.59416 -0.57497 Alpha occ. eigenvalues -- -0.56737 -0.54132 -0.53156 -0.51722 -0.51096 Alpha occ. eigenvalues -- -0.49712 -0.49209 -0.45278 -0.44070 -0.42906 Alpha occ. eigenvalues -- -0.41563 -0.40746 -0.40150 -0.37944 -0.37654 Alpha occ. eigenvalues -- -0.36993 -0.35968 -0.34750 -0.33173 -0.32930 Alpha occ. eigenvalues -- -0.31677 Alpha virt. eigenvalues -- -0.19677 -0.10912 -0.08401 -0.00363 0.00564 Alpha virt. eigenvalues -- 0.05697 0.08791 0.09449 0.10176 0.11721 Alpha virt. eigenvalues -- 0.12744 0.13359 0.14489 0.15066 0.15461 Alpha virt. eigenvalues -- 0.16859 0.17873 0.19109 0.19928 0.21703 Alpha virt. eigenvalues -- 0.22859 0.23356 0.25337 0.25614 0.30908 Alpha virt. eigenvalues -- 0.33582 0.36429 0.41247 0.43318 0.45636 Alpha virt. eigenvalues -- 0.46656 0.47917 0.48922 0.50079 0.51328 Alpha virt. eigenvalues -- 0.51754 0.53080 0.53483 0.53946 0.54349 Alpha virt. eigenvalues -- 0.54846 0.56765 0.57127 0.58056 0.59816 Alpha virt. eigenvalues -- 0.63324 0.63902 0.64256 0.66921 0.68387 Alpha virt. eigenvalues -- 0.71214 0.72373 0.72736 0.75047 0.76041 Alpha virt. eigenvalues -- 0.77227 0.78065 0.78603 0.80163 0.80354 Alpha virt. eigenvalues -- 0.81808 0.84161 0.84721 0.87201 0.87895 Alpha virt. eigenvalues -- 0.89352 0.89768 0.90515 0.90780 0.93514 Alpha virt. eigenvalues -- 0.94287 0.95043 0.95869 0.98743 0.99125 Alpha virt. eigenvalues -- 1.00950 1.01891 1.05502 1.07794 1.08974 Alpha virt. eigenvalues -- 1.10991 1.12756 1.15563 1.17017 1.21313 Alpha virt. eigenvalues -- 1.23084 1.26751 1.27991 1.29075 1.31811 Alpha virt. eigenvalues -- 1.35377 1.36226 1.37687 1.38076 1.40152 Alpha virt. eigenvalues -- 1.42569 1.44703 1.46982 1.51330 1.53043 Alpha virt. eigenvalues -- 1.56172 1.58806 1.60602 1.63640 1.65317 Alpha virt. eigenvalues -- 1.68952 1.70279 1.72227 1.73504 1.75587 Alpha virt. eigenvalues -- 1.76991 1.79174 1.81789 1.83225 1.84633 Alpha virt. eigenvalues -- 1.85537 1.87630 1.88529 1.91735 1.92285 Alpha virt. eigenvalues -- 1.94141 1.94649 1.96636 1.97891 2.01672 Alpha virt. eigenvalues -- 2.03615 2.05364 2.07395 2.10100 2.10746 Alpha virt. eigenvalues -- 2.12549 2.13038 2.15383 2.17504 2.18735 Alpha virt. eigenvalues -- 2.24746 2.26279 2.28598 2.31883 2.32398 Alpha virt. eigenvalues -- 2.35682 2.40788 2.43150 2.48257 2.49769 Alpha virt. eigenvalues -- 2.50641 2.53438 2.54093 2.59059 2.59632 Alpha virt. eigenvalues -- 2.64322 2.66007 2.67967 2.69501 2.72180 Alpha virt. eigenvalues -- 2.78035 2.81610 2.83046 2.86646 2.89739 Alpha virt. eigenvalues -- 2.92777 3.01880 3.10574 3.13168 3.27032 Alpha virt. eigenvalues -- 3.60862 3.78648 3.83236 3.95532 3.99976 Alpha virt. eigenvalues -- 4.07273 4.13619 4.18443 4.26140 4.34976 Alpha virt. eigenvalues -- 4.39001 4.42665 4.53109 4.65665 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.437896 0.334238 -0.035127 -0.037604 -0.044981 0.272686 2 C 0.334238 4.918903 0.556393 -0.012724 -0.028709 -0.032740 3 C -0.035127 0.556393 4.811795 0.483910 -0.040039 -0.021818 4 C -0.037604 -0.012724 0.483910 4.885697 0.430345 -0.006797 5 C -0.044981 -0.028709 -0.040039 0.430345 4.933657 0.542780 6 C 0.272686 -0.032740 -0.021818 -0.006797 0.542780 5.043009 7 C -0.039926 0.002999 0.000136 0.005236 -0.030158 0.329151 8 O 0.003632 -0.000034 -0.000007 0.000758 0.001928 -0.087878 9 O 0.005670 0.000594 -0.000014 -0.000047 0.003762 -0.097507 10 C -0.000433 -0.000004 0.000000 0.000001 -0.000109 0.006813 11 C -0.000072 0.000000 0.000000 -0.000000 -0.000000 -0.000091 12 H 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000004 13 H 0.000026 0.000000 -0.000000 0.000000 0.000000 -0.000029 14 H -0.000006 0.000000 0.000000 0.000000 -0.000000 -0.000024 15 H 0.000035 0.000001 -0.000000 0.000000 0.000019 -0.000346 16 H 0.000046 0.000001 -0.000000 -0.000000 -0.000012 -0.000010 17 H 0.005128 -0.000298 0.003762 -0.032513 0.363861 -0.042782 18 H 0.000327 0.004377 -0.033637 0.362328 -0.032567 0.003646 19 H 0.004587 -0.037315 0.373642 -0.034505 0.003857 -0.000089 20 H -0.038884 0.355588 -0.022224 0.003656 0.000331 0.003158 21 N 0.192172 -0.031649 0.001329 -0.000750 0.001471 -0.023166 22 O -0.096690 0.001274 0.000590 0.000001 -0.000064 0.004845 23 O -0.090265 0.000200 0.000105 0.000099 -0.000256 0.003586 24 H 0.338750 -0.019944 -0.000088 0.000158 0.000831 -0.024591 7 8 9 10 11 12 1 C -0.039926 0.003632 0.005670 -0.000433 -0.000072 0.000001 2 C 0.002999 -0.000034 0.000594 -0.000004 0.000000 0.000000 3 C 0.000136 -0.000007 -0.000014 0.000000 0.000000 -0.000000 4 C 0.005236 0.000758 -0.000047 0.000001 -0.000000 0.000000 5 C -0.030158 0.001928 0.003762 -0.000109 -0.000000 -0.000000 6 C 0.329151 -0.087878 -0.097507 0.006813 -0.000091 0.000004 7 C 4.253958 0.549119 0.279873 -0.014138 0.003601 -0.000032 8 O 0.549119 8.058433 -0.073585 0.001661 0.000660 0.000010 9 O 0.279873 -0.073585 8.275690 0.175421 -0.039536 0.002552 10 C -0.014138 0.001661 0.175421 4.837604 0.377969 -0.028179 11 C 0.003601 0.000660 -0.039536 0.377969 5.077117 0.369531 12 H -0.000032 0.000010 0.002552 -0.028179 0.369531 0.529475 13 H -0.000052 -0.000008 0.000162 -0.030084 0.376234 -0.025020 14 H 0.000040 -0.000007 0.000182 -0.030085 0.376192 -0.024999 15 H -0.004129 0.004998 -0.031620 0.377918 -0.034812 -0.000512 16 H -0.002879 0.004550 -0.032375 0.377602 -0.035402 -0.000497 17 H -0.006803 0.013609 0.000315 -0.000013 -0.000000 -0.000000 18 H -0.000085 0.000002 0.000000 -0.000000 0.000000 -0.000000 19 H 0.000002 0.000000 -0.000000 0.000000 -0.000000 0.000000 20 H -0.000062 0.000000 0.000003 -0.000000 -0.000000 -0.000000 21 N -0.002769 -0.000046 0.000464 -0.000005 0.000009 -0.000000 22 O 0.000075 -0.000000 -0.000143 0.000000 0.000002 0.000000 23 O 0.004831 -0.000187 -0.001410 0.000117 -0.000054 0.000000 24 H -0.002855 0.000035 0.007352 -0.000242 0.000053 -0.000000 13 14 15 16 17 18 1 C 0.000026 -0.000006 0.000035 0.000046 0.005128 0.000327 2 C 0.000000 0.000000 0.000001 0.000001 -0.000298 0.004377 3 C -0.000000 0.000000 -0.000000 -0.000000 0.003762 -0.033637 4 C 0.000000 0.000000 0.000000 -0.000000 -0.032513 0.362328 5 C 0.000000 -0.000000 0.000019 -0.000012 0.363861 -0.032567 6 C -0.000029 -0.000024 -0.000346 -0.000010 -0.042782 0.003646 7 C -0.000052 0.000040 -0.004129 -0.002879 -0.006803 -0.000085 8 O -0.000008 -0.000007 0.004998 0.004550 0.013609 0.000002 9 O 0.000162 0.000182 -0.031620 -0.032375 0.000315 0.000000 10 C -0.030084 -0.030085 0.377918 0.377602 -0.000013 -0.000000 11 C 0.376234 0.376192 -0.034812 -0.035402 -0.000000 0.000000 12 H -0.025020 -0.024999 -0.000512 -0.000497 -0.000000 -0.000000 13 H 0.533013 -0.029000 0.004406 -0.005056 0.000000 0.000000 14 H -0.029000 0.533264 -0.005045 0.004414 0.000000 0.000000 15 H 0.004406 -0.005045 0.539109 -0.039938 -0.000002 0.000000 16 H -0.005056 0.004414 -0.039938 0.539515 -0.000001 0.000000 17 H 0.000000 0.000000 -0.000002 -0.000001 0.463419 -0.003658 18 H 0.000000 0.000000 0.000000 0.000000 -0.003658 0.445926 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000066 -0.004019 20 H 0.000000 -0.000000 0.000000 -0.000000 0.000009 -0.000099 21 N 0.000074 0.000001 0.000001 -0.000026 -0.000014 0.000001 22 O -0.000008 -0.000001 -0.000000 -0.000001 0.000001 -0.000000 23 O 0.000049 0.000001 0.000000 0.000097 0.000005 -0.000000 24 H 0.000000 0.000069 -0.000006 0.000027 -0.000114 0.000010 19 20 21 22 23 24 1 C 0.004587 -0.038884 0.192172 -0.096690 -0.090265 0.338750 2 C -0.037315 0.355588 -0.031649 0.001274 0.000200 -0.019944 3 C 0.373642 -0.022224 0.001329 0.000590 0.000105 -0.000088 4 C -0.034505 0.003656 -0.000750 0.000001 0.000099 0.000158 5 C 0.003857 0.000331 0.001471 -0.000064 -0.000256 0.000831 6 C -0.000089 0.003158 -0.023166 0.004845 0.003586 -0.024591 7 C 0.000002 -0.000062 -0.002769 0.000075 0.004831 -0.002855 8 O 0.000000 0.000000 -0.000046 -0.000000 -0.000187 0.000035 9 O -0.000000 0.000003 0.000464 -0.000143 -0.001410 0.007352 10 C 0.000000 -0.000000 -0.000005 0.000000 0.000117 -0.000242 11 C -0.000000 -0.000000 0.000009 0.000002 -0.000054 0.000053 12 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 13 H -0.000000 0.000000 0.000074 -0.000008 0.000049 0.000000 14 H -0.000000 -0.000000 0.000001 -0.000001 0.000001 0.000069 15 H -0.000000 0.000000 0.000001 -0.000000 0.000000 -0.000006 16 H 0.000000 -0.000000 -0.000026 -0.000001 0.000097 0.000027 17 H -0.000066 0.000009 -0.000014 0.000001 0.000005 -0.000114 18 H -0.004019 -0.000099 0.000001 -0.000000 -0.000000 0.000010 19 H 0.460310 -0.003937 -0.000024 0.000001 0.000001 -0.000089 20 H -0.003937 0.435194 -0.003986 0.009466 0.000175 -0.001011 21 N -0.000024 -0.003986 5.756068 0.274645 0.329527 -0.017326 22 O 0.000001 0.009466 0.274645 8.191051 -0.080542 -0.000874 23 O 0.000001 0.000175 0.329527 -0.080542 8.147835 0.000993 24 H -0.000089 -0.001011 -0.017326 -0.000874 0.000993 0.398169 Mulliken charges: 1 1 C -0.211206 2 C -0.011152 3 C -0.078709 4 C -0.047248 5 C -0.105946 6 C 0.128190 7 C 0.674866 8 O -0.477642 9 O -0.475803 10 C -0.051814 11 C -0.471401 12 H 0.177666 13 H 0.175292 14 H 0.175005 15 H 0.189924 16 H 0.189947 17 H 0.236156 18 H 0.257449 19 H 0.237643 20 H 0.262624 21 N 0.523999 22 O -0.303629 23 O -0.314906 24 H 0.320694 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.109488 2 C 0.251472 3 C 0.158934 4 C 0.210202 5 C 0.130210 6 C 0.128190 7 C 0.674866 8 O -0.477642 9 O -0.475803 10 C 0.328057 11 C 0.056562 21 N 0.523999 22 O -0.303629 23 O -0.314906 Electronic spatial extent (au): = 2774.8558 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.2021 Y= -1.5985 Z= -3.9392 Tot= 9.2384 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8867 YY= -75.0804 ZZ= -76.5260 XY= -8.0839 XZ= -1.5263 YZ= -1.2281 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 31.2777 YY= -14.9161 ZZ= -16.3616 XY= -8.0839 XZ= -1.5263 YZ= -1.2281 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 57.1446 YYY= -7.4877 ZZZ= -0.0015 XYY= 31.8275 XXY= -16.7666 XXZ= -16.5295 XZZ= -1.0282 YZZ= 5.6652 YYZ= -6.2696 XYZ= -8.5223 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1599.2763 YYYY= -1008.8632 ZZZZ= -257.7009 XXXY= -48.0400 XXXZ= -35.0603 YYYX= -55.9277 YYYZ= 7.3725 ZZZX= 0.9718 ZZZY= -3.9044 XXYY= -459.2876 XXZZ= -410.1769 YYZZ= -209.4650 XXYZ= -7.8783 YYXZ= 8.7114 ZZXY= 10.6834 N-N= 9.038064322664D+02 E-N=-3.433523507397D+03 KE= 6.977827257817D+02 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 -0.005009953 -0.004382005 -0.003404092 2 6 -0.000130463 -0.000589538 0.000980643 3 6 0.001649513 0.000812083 -0.000633284 4 6 -0.001523510 -0.000081157 0.004551998 5 6 -0.003801306 0.000550114 -0.006274948 6 6 0.003631141 -0.001879133 0.000951639 7 6 -0.003660014 0.001091265 0.008447295 8 8 0.002961069 -0.000765430 -0.006054321 9 8 0.001113594 -0.000380705 -0.005487307 10 6 0.001411206 -0.000315291 0.004327418 11 6 -0.000325091 0.000097306 -0.000746274 12 1 0.000316009 -0.000053306 -0.000249270 13 1 0.000320976 0.000011298 0.000580252 14 1 0.000322469 -0.000216927 0.000546106 15 1 -0.000759946 0.000226815 -0.000188550 16 1 -0.000730428 0.000050941 -0.000333339 17 1 -0.000553535 0.000503625 0.001524737 18 1 -0.000971584 -0.000133122 -0.000556086 19 1 0.000044759 0.000065460 -0.001068922 20 1 0.001095152 -0.000057425 -0.000243542 21 7 0.010674563 0.013700642 0.006022253 22 8 -0.004742720 -0.004114682 -0.001313864 23 8 -0.002188161 -0.005429752 -0.003099906 24 1 0.000856261 0.001288924 0.001721363 ------------------------------------------------------------------- Cartesian Forces: Max 0.013700642 RMS 0.003287124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007547714 RMS 0.001628827 Search for a local minimum. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00604 0.00635 0.00695 Eigenvalues --- 0.01184 0.01354 0.01372 0.01661 0.01905 Eigenvalues --- 0.01936 0.02054 0.02199 0.02241 0.02638 Eigenvalues --- 0.04396 0.05340 0.05460 0.05594 0.05928 Eigenvalues --- 0.06282 0.07466 0.11326 0.13545 0.15985 Eigenvalues --- 0.15994 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17768 0.20166 0.20777 0.21939 Eigenvalues --- 0.21994 0.22956 0.24976 0.24997 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.31123 0.31359 Eigenvalues --- 0.33393 0.33658 0.34282 0.34329 0.34339 Eigenvalues --- 0.34452 0.34470 0.34592 0.35086 0.35110 Eigenvalues --- 0.35200 0.35334 0.35411 0.41530 0.42614 Eigenvalues --- 0.48041 0.50781 0.59868 0.99979 1.01324 Eigenvalues --- 1.02091 RFO step: Lambda=-1.26974453D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04028433 RMS(Int)= 0.00125366 Iteration 2 RMS(Cart)= 0.00149122 RMS(Int)= 0.00047303 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00047302 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78532 0.00032 0.00000 0.00120 0.00118 2.78650 R2 2.79175 0.00069 0.00000 0.00221 0.00218 2.79394 R3 3.11341 -0.00582 0.00000 -0.02785 -0.02785 3.08557 R4 2.07911 -0.00009 0.00000 -0.00028 -0.00028 2.07884 R5 2.59019 -0.00120 0.00000 -0.00232 -0.00232 2.58787 R6 2.05351 -0.00108 0.00000 -0.00307 -0.00307 2.05045 R7 2.67054 -0.00310 0.00000 -0.00732 -0.00729 2.66325 R8 2.05012 -0.00107 0.00000 -0.00301 -0.00301 2.04711 R9 2.67330 0.00269 0.00000 0.00595 0.00597 2.67927 R10 2.05535 -0.00111 0.00000 -0.00316 -0.00316 2.05219 R11 2.59152 -0.00449 0.00000 -0.00887 -0.00887 2.58265 R12 2.05136 -0.00122 0.00000 -0.00344 -0.00344 2.04792 R13 2.85333 -0.00077 0.00000 -0.00246 -0.00246 2.85087 R14 2.28647 0.00554 0.00000 0.00553 0.00553 2.29200 R15 2.51044 -0.00097 0.00000 -0.00162 -0.00162 2.50882 R16 2.78796 -0.00395 0.00000 -0.01120 -0.01120 2.77676 R17 2.85778 -0.00067 0.00000 -0.00215 -0.00215 2.85563 R18 2.06575 -0.00031 0.00000 -0.00088 -0.00088 2.06486 R19 2.06545 -0.00014 0.00000 -0.00040 -0.00040 2.06505 R20 2.06857 0.00023 0.00000 0.00068 0.00068 2.06925 R21 2.06762 -0.00003 0.00000 -0.00009 -0.00009 2.06753 R22 2.06778 -0.00009 0.00000 -0.00026 -0.00026 2.06752 R23 2.28113 0.00360 0.00000 0.00354 0.00354 2.28468 R24 2.27813 0.00472 0.00000 0.00461 0.00461 2.28274 A1 2.04940 0.00017 0.00000 -0.00024 -0.00033 2.04908 A2 1.84759 0.00068 0.00000 0.00393 0.00396 1.85155 A3 1.93817 -0.00098 0.00000 -0.01281 -0.01281 1.92537 A4 1.96563 -0.00105 0.00000 -0.00467 -0.00464 1.96099 A5 1.91140 0.00036 0.00000 0.00272 0.00271 1.91412 A6 1.72373 0.00090 0.00000 0.01292 0.01293 1.73667 A7 2.11038 -0.00006 0.00000 0.00059 0.00047 2.11085 A8 2.04676 0.00032 0.00000 0.00172 0.00170 2.04846 A9 2.12571 -0.00026 0.00000 -0.00185 -0.00187 2.12384 A10 2.07798 -0.00027 0.00000 -0.00125 -0.00128 2.07670 A11 2.10970 0.00018 0.00000 0.00087 0.00088 2.11058 A12 2.09480 0.00008 0.00000 0.00030 0.00031 2.09510 A13 2.14122 0.00031 0.00000 0.00079 0.00078 2.14200 A14 2.07331 -0.00018 0.00000 -0.00055 -0.00055 2.07276 A15 2.06861 -0.00013 0.00000 -0.00025 -0.00025 2.06836 A16 2.09312 0.00042 0.00000 0.00158 0.00155 2.09466 A17 2.11004 -0.00131 0.00000 -0.00765 -0.00764 2.10240 A18 2.08002 0.00090 0.00000 0.00606 0.00607 2.08609 A19 2.09343 -0.00058 0.00000 -0.00202 -0.00215 2.09129 A20 2.11339 -0.00050 0.00000 -0.00244 -0.00245 2.11095 A21 2.07563 0.00107 0.00000 0.00385 0.00385 2.07948 A22 2.11836 0.00446 0.00000 0.01795 0.01777 2.13613 A23 1.93838 -0.00001 0.00000 0.00017 -0.00001 1.93837 A24 2.22625 -0.00444 0.00000 -0.01747 -0.01765 2.20860 A25 2.03233 0.00094 0.00000 0.00374 0.00374 2.03607 A26 1.87848 -0.00108 0.00000 -0.00541 -0.00542 1.87306 A27 1.87145 0.00072 0.00000 0.00454 0.00452 1.87597 A28 1.86948 0.00079 0.00000 0.00523 0.00521 1.87469 A29 1.97246 -0.00035 0.00000 -0.00413 -0.00413 1.96833 A30 1.97258 -0.00042 0.00000 -0.00446 -0.00446 1.96812 A31 1.89389 0.00045 0.00000 0.00511 0.00508 1.89897 A32 1.90006 -0.00014 0.00000 0.00075 0.00075 1.90081 A33 1.94352 -0.00056 0.00000 -0.00424 -0.00426 1.93926 A34 1.94420 -0.00061 0.00000 -0.00464 -0.00465 1.93955 A35 1.88520 0.00053 0.00000 0.00497 0.00497 1.89017 A36 1.88531 0.00054 0.00000 0.00485 0.00486 1.89017 A37 1.90371 0.00030 0.00000 -0.00109 -0.00112 1.90258 A38 1.97747 0.00455 0.00000 0.01844 0.01554 1.99301 A39 2.03025 0.00300 0.00000 0.01230 0.00940 2.03965 A40 2.27543 -0.00755 0.00000 -0.02969 -0.03263 2.24281 D1 0.03157 0.00041 0.00000 0.02955 0.02956 0.06114 D2 -3.08284 0.00018 0.00000 0.01034 0.01033 -3.07251 D3 2.24323 -0.00029 0.00000 0.02645 0.02647 2.26970 D4 -0.87119 -0.00052 0.00000 0.00723 0.00724 -0.86395 D5 -2.18639 0.00067 0.00000 0.03794 0.03792 -2.14847 D6 0.98238 0.00044 0.00000 0.01872 0.01868 1.00107 D7 -0.00893 -0.00029 0.00000 -0.03005 -0.03002 -0.03896 D8 -3.10911 -0.00001 0.00000 -0.01263 -0.01264 -3.12175 D9 -2.16177 -0.00045 0.00000 -0.03118 -0.03117 -2.19294 D10 1.02124 -0.00017 0.00000 -0.01377 -0.01379 1.00745 D11 2.22194 -0.00119 0.00000 -0.04581 -0.04581 2.17613 D12 -0.87823 -0.00091 0.00000 -0.02839 -0.02844 -0.90667 D13 1.02116 0.00002 0.00000 0.05000 0.04992 1.07107 D14 -2.11291 -0.00044 0.00000 -0.07950 -0.07933 -2.19224 D15 -3.00056 0.00002 0.00000 0.04940 0.04925 -2.95131 D16 0.14856 -0.00044 0.00000 -0.08010 -0.07999 0.06856 D17 -0.98482 0.00052 0.00000 0.05770 0.05755 -0.92727 D18 2.16430 0.00006 0.00000 -0.07179 -0.07169 2.09261 D19 -0.04599 -0.00033 0.00000 -0.01555 -0.01555 -0.06154 D20 3.13609 -0.00020 0.00000 -0.01306 -0.01306 3.12303 D21 3.06718 -0.00008 0.00000 0.00460 0.00458 3.07177 D22 -0.03392 0.00005 0.00000 0.00709 0.00707 -0.02685 D23 0.03937 0.00015 0.00000 0.00121 0.00120 0.04057 D24 -3.09180 0.00011 0.00000 0.00324 0.00323 -3.08857 D25 3.14082 0.00002 0.00000 -0.00124 -0.00125 3.13957 D26 0.00965 -0.00002 0.00000 0.00079 0.00078 0.01043 D27 -0.01701 -0.00004 0.00000 -0.00208 -0.00209 -0.01910 D28 3.11950 -0.00027 0.00000 -0.00537 -0.00537 3.11413 D29 3.11418 0.00000 0.00000 -0.00411 -0.00412 3.11006 D30 -0.03249 -0.00023 0.00000 -0.00740 -0.00740 -0.03989 D31 0.00210 0.00010 0.00000 0.01696 0.01696 0.01906 D32 3.10317 -0.00021 0.00000 -0.00022 -0.00025 3.10292 D33 -3.13449 0.00034 0.00000 0.02024 0.02025 -3.11424 D34 -0.03342 0.00003 0.00000 0.00305 0.00304 -0.03039 D35 -2.98190 0.00006 0.00000 0.00654 0.00667 -2.97522 D36 0.17935 -0.00039 0.00000 -0.02603 -0.02619 0.15316 D37 0.20070 0.00037 0.00000 0.02392 0.02408 0.22478 D38 -2.92124 -0.00007 0.00000 -0.00866 -0.00879 -2.93003 D39 -3.13897 0.00024 0.00000 0.01533 0.01505 -3.12392 D40 0.02379 -0.00038 0.00000 -0.02027 -0.02000 0.00379 D41 -3.13572 -0.00003 0.00000 -0.00169 -0.00169 -3.13742 D42 -1.00866 -0.00064 0.00000 -0.00708 -0.00711 -1.01577 D43 1.02138 0.00063 0.00000 0.00369 0.00371 1.02509 D44 -3.14108 -0.00002 0.00000 0.00047 0.00047 -3.14060 D45 -1.06448 0.00021 0.00000 0.00450 0.00449 -1.05999 D46 1.06497 -0.00023 0.00000 -0.00318 -0.00317 1.06180 D47 1.07908 0.00000 0.00000 0.00083 0.00083 1.07991 D48 -3.12751 0.00023 0.00000 0.00486 0.00484 -3.12267 D49 -0.99806 -0.00021 0.00000 -0.00282 -0.00282 -1.00088 D50 -1.08042 0.00001 0.00000 0.00078 0.00079 -1.07963 D51 0.99617 0.00024 0.00000 0.00481 0.00480 1.00098 D52 3.12562 -0.00020 0.00000 -0.00287 -0.00285 3.12277 Item Value Threshold Converged? Maximum Force 0.007548 0.000450 NO RMS Force 0.001629 0.000300 NO Maximum Displacement 0.214143 0.001800 NO RMS Displacement 0.040729 0.001200 NO Predicted change in Energy=-6.593799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008872 0.008843 0.000761 2 6 0 0.004364 -0.019159 1.475041 3 6 0 1.176627 -0.015767 2.182964 4 6 0 2.398177 -0.060798 1.481537 5 6 0 2.469431 -0.061422 0.065519 6 6 0 1.322093 -0.039709 -0.676748 7 6 0 1.421189 0.010143 -2.181279 8 8 0 2.460661 -0.196301 -2.771152 9 8 0 0.243217 0.285645 -2.728116 10 6 0 0.194482 0.341344 -4.195651 11 6 0 -1.227389 0.671799 -4.586305 12 1 0 -1.293544 0.718891 -5.678289 13 1 0 -1.921806 -0.096263 -4.232895 14 1 0 -1.532370 1.641431 -4.181555 15 1 0 0.909641 1.101450 -4.519275 16 1 0 0.520807 -0.631750 -4.570832 17 1 0 3.429965 -0.071230 -0.436190 18 1 0 3.324022 -0.108392 2.047120 19 1 0 1.172859 -0.019100 3.266239 20 1 0 -0.960518 -0.050036 1.970399 21 7 0 -0.981806 -1.197689 -0.477686 22 8 0 -2.126412 -1.074801 -0.108289 23 8 0 -0.522480 -2.008902 -1.245902 24 1 0 -0.565642 0.872056 -0.366601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474552 0.000000 3 C 2.475130 1.369440 0.000000 4 C 2.811819 2.394183 1.409330 0.000000 5 C 2.462414 2.839911 2.481331 1.417810 0.000000 6 C 1.478487 2.523296 2.863510 2.411762 1.366681 7 C 2.599219 3.921343 4.371167 3.791538 2.480329 8 O 3.706326 4.908658 5.120996 4.255306 2.839889 9 O 2.752873 4.220958 5.008075 4.741841 3.588994 10 C 4.213654 5.685319 6.463658 6.103151 4.847183 11 C 4.796773 6.223709 7.216304 7.106345 5.986949 12 H 5.869588 7.307490 8.272893 8.093196 6.910875 13 H 4.654289 6.024667 7.125308 7.163675 6.144960 14 H 4.746845 6.092306 7.112811 7.100521 6.078796 15 H 4.736656 6.164991 6.799961 6.290971 4.980518 16 H 4.644556 6.098734 6.813464 6.362521 5.061438 17 H 3.449814 3.923042 3.455514 2.177699 1.083713 18 H 3.897633 3.369772 2.153680 1.085973 2.158536 19 H 3.466841 2.138637 1.083286 2.165249 3.453622 20 H 2.196055 1.085049 2.147964 3.394103 3.923424 21 N 1.632812 2.484876 3.624201 4.068828 3.673856 22 O 2.397001 2.856837 4.157097 4.901801 4.709450 23 O 2.430596 3.411769 4.314704 4.445702 3.803161 24 H 1.100072 2.123868 3.213100 3.615253 3.204650 6 7 8 9 10 6 C 0.000000 7 C 1.508615 0.000000 8 O 2.389014 1.212877 0.000000 9 O 2.340500 1.327611 2.269622 0.000000 10 C 3.714753 2.381638 2.730169 1.469400 0.000000 11 C 4.721307 3.638256 4.201201 2.400971 1.511136 12 H 5.694949 4.483434 4.835605 3.354527 2.134240 13 H 4.813757 3.923782 4.620900 2.664120 2.161380 14 H 4.822641 3.922463 4.616361 2.665211 2.161584 15 H 4.029563 2.630373 2.673155 2.077958 1.092678 16 H 4.019510 2.632998 2.681697 2.077082 1.092776 17 H 2.121789 2.662168 2.531253 3.941529 4.977159 18 H 3.381108 4.638338 4.895801 5.696447 6.997747 19 H 3.945864 5.453254 6.175753 6.073664 7.534384 20 H 3.495398 4.786709 5.848775 4.861863 6.285490 21 N 2.586213 3.183626 4.255977 2.960641 4.192319 22 O 3.645099 4.249690 5.376228 3.785425 4.909026 23 O 2.757554 2.954542 3.809335 2.836934 3.839102 24 H 2.119210 2.825500 4.010208 2.564154 3.939679 11 12 13 14 15 11 C 0.000000 12 H 1.094999 0.000000 13 H 1.094090 1.774360 0.000000 14 H 1.094084 1.774353 1.781537 0.000000 15 H 2.180823 2.518667 3.087656 2.523697 0.000000 16 H 2.180750 2.518444 2.523352 3.087786 1.777029 17 H 6.282237 7.100383 6.561787 6.448701 4.939515 18 H 8.082473 9.038155 8.182753 8.089673 7.100035 19 H 8.240205 9.307650 8.112947 8.096003 7.870143 20 H 6.601715 7.694451 6.277505 6.405827 6.851226 21 N 4.520624 5.551281 4.024715 4.699188 5.019767 22 O 4.889936 5.910659 4.244028 4.931764 5.780180 23 O 4.340662 5.261316 3.812929 4.791958 4.737112 24 H 4.275970 5.363518 4.210113 4.010035 4.412912 16 17 18 19 20 16 H 0.000000 17 H 5.086517 0.000000 18 H 7.206192 2.485847 0.000000 19 H 7.887977 4.336499 2.474212 0.000000 20 H 6.732044 5.006842 4.285624 2.496288 0.000000 21 N 4.396814 4.553500 5.108950 4.477570 2.703828 22 O 5.207528 5.655793 5.940283 4.836024 2.594301 23 O 3.747019 4.475715 5.408466 5.214681 3.791256 24 H 4.595363 4.106034 4.681540 4.124811 2.543177 21 22 23 24 21 N 0.000000 22 O 1.208998 0.000000 23 O 1.207974 2.176994 0.000000 24 H 2.114090 2.508580 3.012466 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951977 0.557516 -0.475148 2 6 0 2.381716 0.871768 -0.652340 3 6 0 3.339559 -0.094584 -0.497206 4 6 0 2.947525 -1.385663 -0.090220 5 6 0 1.592189 -1.744226 0.121170 6 6 0 0.604708 -0.814675 -0.048040 7 6 0 -0.834247 -1.230124 0.132871 8 8 0 -1.146642 -2.286363 0.640649 9 8 0 -1.661265 -0.293177 -0.315151 10 6 0 -3.099209 -0.562326 -0.177274 11 6 0 -3.836262 0.624524 -0.753183 12 1 0 -4.913655 0.451208 -0.662574 13 1 0 -3.589252 1.542489 -0.211559 14 1 0 -3.598106 0.760607 -1.812326 15 1 0 -3.311862 -1.491888 -0.710790 16 1 0 -3.303464 -0.711715 0.885798 17 1 0 1.330017 -2.755420 0.409588 18 1 0 3.714602 -2.135305 0.079978 19 1 0 4.388521 0.132555 -0.644160 20 1 0 2.640216 1.895690 -0.901528 21 7 0 0.361829 1.692046 0.540057 22 8 0 0.443361 2.822952 0.120437 23 8 0 -0.206221 1.296337 1.529975 24 1 0 0.388589 0.816224 -1.383896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0409268 0.5528287 0.4054285 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.5399733510 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+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= 24. 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= 230 RedAO= T EigKep= 6.02D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556312/Gau-5870.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999928 -0.003965 0.004707 -0.010289 Ang= -1.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 11761200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1966. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1977 1292. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1966. Iteration 1 A^-1*A deviation from orthogonality is 1.18D-13 for 1320 1281. Error on total polarization charges = 0.00540 SCF Done: E(RB3LYP) = -704.297402136 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0093 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 -0.004639070 -0.008919355 0.000391117 2 6 0.000083830 0.001466961 0.000725733 3 6 0.000865447 0.000478605 0.000256492 4 6 -0.000449785 -0.000268101 0.001753244 5 6 -0.001305264 0.000490218 -0.002354658 6 6 0.002890735 0.000569470 -0.001251894 7 6 -0.001774836 -0.003335697 0.001713436 8 8 0.001401017 0.001004335 -0.000071089 9 8 0.000440347 0.002235052 -0.002900428 10 6 0.000647334 -0.000105519 0.002866800 11 6 -0.000716878 0.000217780 -0.000888035 12 1 -0.000082337 0.000016001 0.000135565 13 1 -0.000002386 0.000031238 0.000132189 14 1 -0.000040447 -0.000009679 0.000108460 15 1 -0.000028722 -0.000002341 -0.000244398 16 1 0.000026298 0.000001307 -0.000139517 17 1 0.000377925 0.000045114 0.000400924 18 1 0.000189977 0.000017874 -0.000164255 19 1 -0.000048969 -0.000120558 0.000077193 20 1 -0.000279902 -0.000496132 -0.000075885 21 7 0.001375291 0.016763388 -0.011088838 22 8 -0.002749446 -0.003269747 0.007133469 23 8 0.003285547 -0.007639444 0.002826737 24 1 0.000534294 0.000829229 0.000657638 ------------------------------------------------------------------- Cartesian Forces: Max 0.016763388 RMS 0.003171590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005413305 RMS 0.001521638 Search for a local minimum. Step number 2 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 2.81D-04 DEPred=-6.59D-04 R=-4.26D-01 Trust test=-4.26D-01 RLast= 2.05D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00530 0.00604 0.00630 0.00696 Eigenvalues --- 0.01256 0.01347 0.01614 0.01898 0.01932 Eigenvalues --- 0.02030 0.02166 0.02234 0.02635 0.03477 Eigenvalues --- 0.04350 0.05389 0.05503 0.05689 0.05932 Eigenvalues --- 0.06062 0.07405 0.10817 0.12751 0.13516 Eigenvalues --- 0.15985 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16021 0.16373 0.18146 0.20193 0.21963 Eigenvalues --- 0.21990 0.22817 0.23503 0.24971 0.24999 Eigenvalues --- 0.25000 0.25000 0.25832 0.31181 0.31360 Eigenvalues --- 0.33506 0.33663 0.34278 0.34328 0.34338 Eigenvalues --- 0.34373 0.34464 0.34479 0.34622 0.35102 Eigenvalues --- 0.35225 0.35355 0.35425 0.41564 0.42139 Eigenvalues --- 0.47490 0.50370 0.59892 0.96716 1.01299 Eigenvalues --- 1.01759 RFO step: Lambda=-5.25757623D-03 EMin= 2.26770046D-03 Quartic linear search produced a step of -0.58796. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.02698210 RMS(Int)= 0.00177890 Iteration 2 RMS(Cart)= 0.00178181 RMS(Int)= 0.00096352 Iteration 3 RMS(Cart)= 0.00000438 RMS(Int)= 0.00096351 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78650 0.00108 -0.00069 0.00339 0.00269 2.78919 R2 2.79394 0.00227 -0.00128 0.00637 0.00508 2.79902 R3 3.08557 -0.00515 0.01637 -0.06886 -0.05249 3.03308 R4 2.07884 0.00015 0.00016 -0.00056 -0.00040 2.07844 R5 2.58787 0.00049 0.00136 -0.00520 -0.00385 2.58402 R6 2.05045 0.00023 0.00180 -0.00699 -0.00519 2.04526 R7 2.66325 -0.00050 0.00429 -0.01721 -0.01292 2.65033 R8 2.04711 0.00008 0.00177 -0.00694 -0.00517 2.04195 R9 2.67927 0.00146 -0.00351 0.01453 0.01102 2.69030 R10 2.05219 0.00008 0.00186 -0.00729 -0.00543 2.04676 R11 2.58265 -0.00083 0.00521 -0.02102 -0.01579 2.56686 R12 2.04792 0.00015 0.00202 -0.00789 -0.00587 2.04205 R13 2.85087 -0.00072 0.00145 -0.00615 -0.00470 2.84616 R14 2.29200 0.00106 -0.00325 0.01317 0.00992 2.30192 R15 2.50882 0.00067 0.00095 -0.00356 -0.00261 2.50621 R16 2.77676 -0.00196 0.00659 -0.02710 -0.02051 2.75625 R17 2.85563 0.00099 0.00126 -0.00436 -0.00309 2.85254 R18 2.06486 0.00005 0.00052 -0.00202 -0.00150 2.06336 R19 2.06505 0.00005 0.00024 -0.00090 -0.00066 2.06438 R20 2.06925 -0.00013 -0.00040 0.00149 0.00109 2.07034 R21 2.06753 0.00002 0.00006 -0.00021 -0.00015 2.06738 R22 2.06752 0.00004 0.00015 -0.00058 -0.00043 2.06709 R23 2.28468 0.00445 -0.00208 0.00918 0.00709 2.29177 R24 2.28274 0.00459 -0.00271 0.01171 0.00899 2.29173 A1 2.04908 -0.00032 0.00019 -0.00096 -0.00080 2.04827 A2 1.85155 -0.00106 -0.00233 0.00776 0.00545 1.85700 A3 1.92537 -0.00032 0.00753 -0.02945 -0.02196 1.90340 A4 1.96099 0.00158 0.00273 -0.00884 -0.00610 1.95490 A5 1.91412 -0.00030 -0.00160 0.00565 0.00397 1.91809 A6 1.73667 0.00056 -0.00760 0.03012 0.02255 1.75922 A7 2.11085 0.00034 -0.00028 0.00142 0.00110 2.11196 A8 2.04846 -0.00037 -0.00100 0.00325 0.00223 2.05069 A9 2.12384 0.00002 0.00110 -0.00445 -0.00336 2.12048 A10 2.07670 -0.00022 0.00075 -0.00310 -0.00237 2.07433 A11 2.11058 0.00006 -0.00052 0.00203 0.00152 2.11210 A12 2.09510 0.00016 -0.00018 0.00086 0.00068 2.09579 A13 2.14200 0.00017 -0.00046 0.00188 0.00142 2.14343 A14 2.07276 0.00016 0.00032 -0.00098 -0.00066 2.07210 A15 2.06836 -0.00033 0.00015 -0.00090 -0.00075 2.06760 A16 2.09466 0.00057 -0.00091 0.00396 0.00305 2.09771 A17 2.10240 -0.00083 0.00449 -0.01833 -0.01385 2.08855 A18 2.08609 0.00026 -0.00357 0.01430 0.01072 2.09681 A19 2.09129 -0.00053 0.00126 -0.00539 -0.00418 2.08711 A20 2.11095 0.00157 0.00144 -0.00438 -0.00300 2.10795 A21 2.07948 -0.00106 -0.00226 0.00803 0.00570 2.08518 A22 2.13613 -0.00107 -0.01045 0.03992 0.02957 2.16570 A23 1.93837 0.00114 0.00001 0.00066 0.00076 1.93913 A24 2.20860 -0.00003 0.01038 -0.04096 -0.03049 2.17811 A25 2.03607 0.00090 -0.00220 0.00935 0.00715 2.04322 A26 1.87306 0.00007 0.00319 -0.01229 -0.00911 1.86395 A27 1.87597 0.00014 -0.00266 0.01064 0.00794 1.88392 A28 1.87469 0.00002 -0.00306 0.01194 0.00883 1.88352 A29 1.96833 -0.00015 0.00243 -0.00952 -0.00709 1.96124 A30 1.96812 -0.00005 0.00262 -0.01020 -0.00758 1.96055 A31 1.89897 -0.00001 -0.00299 0.01115 0.00811 1.90708 A32 1.90081 0.00019 -0.00044 0.00172 0.00128 1.90209 A33 1.93926 -0.00010 0.00250 -0.00975 -0.00728 1.93198 A34 1.93955 -0.00004 0.00273 -0.01056 -0.00786 1.93170 A35 1.89017 0.00000 -0.00292 0.01110 0.00819 1.89836 A36 1.89017 -0.00002 -0.00286 0.01086 0.00801 1.89818 A37 1.90258 -0.00004 0.00066 -0.00225 -0.00165 1.90093 A38 1.99301 0.00008 -0.00914 0.04730 0.03219 2.02520 A39 2.03965 0.00156 -0.00553 0.03429 0.02279 2.06244 A40 2.24281 -0.00036 0.01918 -0.06408 -0.05089 2.19191 D1 0.06114 -0.00058 -0.01738 0.04590 0.02854 0.08967 D2 -3.07251 -0.00035 -0.00607 0.01513 0.00906 -3.06345 D3 2.26970 0.00041 -0.01556 0.03992 0.02439 2.29409 D4 -0.86395 0.00063 -0.00426 0.00916 0.00491 -0.85904 D5 -2.14847 0.00041 -0.02229 0.06587 0.04350 -2.10497 D6 1.00107 0.00063 -0.01099 0.03510 0.02402 1.02509 D7 -0.03896 0.00055 0.01765 -0.04570 -0.02802 -0.06698 D8 -3.12175 0.00093 0.00743 -0.01140 -0.00398 -3.12573 D9 -2.19294 0.00089 0.01833 -0.04790 -0.02955 -2.22249 D10 1.00745 0.00128 0.00811 -0.01359 -0.00551 1.00194 D11 2.17613 -0.00044 0.02694 -0.08265 -0.05573 2.12040 D12 -0.90667 -0.00005 0.01672 -0.04835 -0.03169 -0.93836 D13 1.07107 -0.00502 -0.02935 -0.07906 -0.10821 0.96286 D14 -2.19224 0.00495 0.04664 0.05333 0.09984 -2.09240 D15 -2.95131 -0.00512 -0.02896 -0.08063 -0.10941 -3.06073 D16 0.06856 0.00485 0.04703 0.05177 0.09863 0.16720 D17 -0.92727 -0.00455 -0.03384 -0.06132 -0.09502 -1.02229 D18 2.09261 0.00541 0.04215 0.07107 0.11303 2.20564 D19 -0.06154 0.00022 0.00914 -0.02646 -0.01733 -0.07887 D20 3.12303 0.00026 0.00768 -0.02070 -0.01303 3.11001 D21 3.07177 -0.00001 -0.00269 0.00569 0.00296 3.07472 D22 -0.02685 0.00002 -0.00416 0.01145 0.00726 -0.01959 D23 0.04057 0.00018 -0.00071 0.00589 0.00517 0.04574 D24 -3.08857 -0.00006 -0.00190 0.00581 0.00391 -3.08466 D25 3.13957 0.00015 0.00074 0.00022 0.00093 3.14051 D26 0.01043 -0.00009 -0.00046 0.00014 -0.00033 0.01011 D27 -0.01910 -0.00024 0.00123 -0.00656 -0.00535 -0.02446 D28 3.11413 -0.00035 0.00316 -0.01619 -0.01301 3.10112 D29 3.11006 0.00001 0.00242 -0.00649 -0.00409 3.10597 D30 -0.03989 -0.00011 0.00435 -0.01611 -0.01175 -0.05164 D31 0.01906 -0.00015 -0.00997 0.02705 0.01707 0.03613 D32 3.10292 -0.00044 0.00015 -0.00704 -0.00694 3.09598 D33 -3.11424 -0.00003 -0.01191 0.03674 0.02488 -3.08937 D34 -0.03039 -0.00032 -0.00179 0.00265 0.00087 -0.02952 D35 -2.97522 -0.00077 -0.00392 0.00892 0.00495 -2.97027 D36 0.15316 0.00190 0.01540 -0.02025 -0.00487 0.14830 D37 0.22478 -0.00040 -0.01416 0.04344 0.02929 0.25407 D38 -2.93003 0.00227 0.00517 0.01427 0.01947 -2.91055 D39 -3.12392 -0.00152 -0.00885 0.00926 0.00044 -3.12348 D40 0.00379 0.00127 0.01176 -0.02063 -0.00890 -0.00511 D41 -3.13742 0.00001 0.00100 -0.00248 -0.00149 -3.13890 D42 -1.01577 -0.00005 0.00418 -0.01474 -0.01061 -1.02639 D43 1.02509 0.00002 -0.00218 0.00984 0.00771 1.03281 D44 -3.14060 0.00003 -0.00028 0.00046 0.00018 -3.14043 D45 -1.05999 0.00010 -0.00264 0.00930 0.00664 -1.05335 D46 1.06180 -0.00004 0.00186 -0.00759 -0.00571 1.05609 D47 1.07991 -0.00010 -0.00049 0.00079 0.00030 1.08021 D48 -3.12267 -0.00003 -0.00285 0.00963 0.00676 -3.11591 D49 -1.00088 -0.00017 0.00166 -0.00726 -0.00559 -1.00647 D50 -1.07963 0.00008 -0.00046 0.00134 0.00089 -1.07875 D51 1.00098 0.00014 -0.00282 0.01019 0.00735 1.00833 D52 3.12277 0.00001 0.00168 -0.00670 -0.00500 3.11777 Item Value Threshold Converged? Maximum Force 0.005413 0.000450 NO RMS Force 0.001522 0.000300 NO Maximum Displacement 0.098066 0.001800 NO RMS Displacement 0.027232 0.001200 NO Predicted change in Energy=-2.440193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007267 0.009896 -0.017300 2 6 0 -0.004511 -0.025800 1.458199 3 6 0 1.161373 -0.009641 2.172518 4 6 0 2.380062 -0.055106 1.479903 5 6 0 2.459687 -0.062927 0.058509 6 6 0 1.325718 -0.054260 -0.689207 7 6 0 1.428696 -0.002936 -2.190931 8 8 0 2.453066 -0.221428 -2.812826 9 8 0 0.255851 0.282111 -2.740537 10 6 0 0.202246 0.341522 -4.196885 11 6 0 -1.220940 0.681797 -4.567483 12 1 0 -1.302129 0.734538 -5.658775 13 1 0 -1.909909 -0.084399 -4.199888 14 1 0 -1.509018 1.649285 -4.146168 15 1 0 0.911403 1.102545 -4.528780 16 1 0 0.510648 -0.632129 -4.584547 17 1 0 3.427092 -0.060760 -0.422981 18 1 0 3.300833 -0.096244 2.048756 19 1 0 1.152314 -0.006529 3.253027 20 1 0 -0.968382 -0.054012 1.949666 21 7 0 -0.974838 -1.161454 -0.506740 22 8 0 -2.104900 -1.126695 -0.067968 23 8 0 -0.512747 -2.044818 -1.197291 24 1 0 -0.544441 0.897727 -0.359457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475978 0.000000 3 C 2.475408 1.367405 0.000000 4 C 2.806421 2.384852 1.402493 0.000000 5 C 2.454672 2.834217 2.481430 1.423644 0.000000 6 C 1.481178 2.526197 2.866787 2.411779 1.358323 7 C 2.597171 3.920555 4.371635 3.792471 2.475181 8 O 3.721614 4.931492 5.154316 4.296569 2.875713 9 O 2.748075 4.218054 5.004317 4.736887 3.579190 10 C 4.197252 5.670771 6.450777 6.093120 4.834045 11 C 4.760684 6.187830 7.181999 7.076801 5.958308 12 H 5.836597 7.274149 8.243287 8.071108 6.890177 13 H 4.602010 5.970588 7.074314 7.117916 6.101457 14 H 4.694068 6.039734 7.057536 7.048586 6.030058 15 H 4.729143 6.160842 6.797561 6.292963 4.979832 16 H 4.639541 6.094900 6.816808 6.372223 5.067615 17 H 3.444528 3.913561 3.445680 2.171927 1.080605 18 H 3.889400 3.358425 2.144786 1.083100 2.160954 19 H 3.465031 2.135421 1.080552 2.157243 3.452152 20 H 2.196572 1.082304 2.141842 3.381236 3.915126 21 N 1.605037 2.468244 3.615037 4.052914 3.649964 22 O 2.399095 2.820069 4.115353 4.864062 4.688610 23 O 2.425828 3.374369 4.277877 4.415276 3.786858 24 H 1.099863 2.109100 3.184967 3.583832 3.181562 6 7 8 9 10 6 C 0.000000 7 C 1.506126 0.000000 8 O 2.410107 1.218124 0.000000 9 O 2.337887 1.326230 2.255334 0.000000 10 C 3.704408 2.376275 2.701615 1.458545 0.000000 11 C 4.697688 3.624560 4.170487 2.382938 1.509500 12 H 5.676653 4.475178 4.807784 3.338878 2.134181 13 H 4.774419 3.897285 4.580204 2.637148 2.154673 14 H 4.784180 3.896531 4.579899 2.638129 2.154354 15 H 4.031399 2.637275 2.659724 2.073807 1.091885 16 H 4.021437 2.639716 2.660951 2.073917 1.092425 17 H 2.118181 2.668816 2.585711 3.942765 4.980343 18 H 3.376282 4.635574 4.936533 5.687917 6.985765 19 H 3.946334 5.450970 6.207472 6.067105 7.518308 20 H 3.496648 4.784677 5.866486 4.858984 6.269522 21 N 2.559635 3.155257 4.237005 2.930584 4.154713 22 O 3.647629 4.272717 5.397111 3.834123 4.952428 23 O 2.756887 2.987609 3.838066 2.896023 3.899154 24 H 2.124267 2.838796 4.031944 2.586308 3.948766 11 12 13 14 15 11 C 0.000000 12 H 1.095578 0.000000 13 H 1.094011 1.780001 0.000000 14 H 1.093859 1.779759 1.780241 0.000000 15 H 2.173802 2.512377 3.078442 2.510727 0.000000 16 H 2.173728 2.511554 2.511387 3.078324 1.781238 17 H 6.271562 7.100110 6.538285 6.414948 4.953742 18 H 8.051485 9.015736 8.136186 8.034838 7.100032 19 H 8.201616 9.273278 8.057867 8.035701 7.864134 20 H 6.563417 7.656473 6.221288 6.352378 6.844084 21 N 4.466294 5.499579 3.959009 4.629367 4.986021 22 O 4.929266 5.946911 4.265814 4.969191 5.828073 23 O 4.392512 5.315335 3.848493 4.830614 4.799262 24 H 4.267524 5.355697 4.192611 3.979250 4.420937 16 17 18 19 20 16 H 0.000000 17 H 5.113780 0.000000 18 H 7.216164 2.475214 0.000000 19 H 7.888643 4.323261 2.464640 0.000000 20 H 6.724411 4.994966 4.270573 2.489649 0.000000 21 N 4.372113 4.538230 5.093780 4.471518 2.694513 22 O 5.242631 5.644926 5.896126 4.784686 2.552092 23 O 3.810057 4.478658 5.373747 5.170336 3.751567 24 H 4.615741 4.086050 4.644739 4.092273 2.533295 21 22 23 24 21 N 0.000000 22 O 1.212753 0.000000 23 O 1.212733 2.157145 0.000000 24 H 2.108830 2.572603 3.059664 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942365 0.541296 -0.482939 2 6 0 2.376373 0.844973 -0.655888 3 6 0 3.325015 -0.129341 -0.512398 4 6 0 2.923960 -1.409218 -0.102453 5 6 0 1.561305 -1.756262 0.120018 6 6 0 0.585014 -0.824791 -0.035731 7 6 0 -0.855830 -1.223998 0.145973 8 8 0 -1.215425 -2.263149 0.670075 9 8 0 -1.672879 -0.285394 -0.312654 10 6 0 -3.104764 -0.529096 -0.179736 11 6 0 -3.807842 0.668208 -0.771966 12 1 0 -4.890550 0.522548 -0.689388 13 1 0 -3.533693 1.581702 -0.236029 14 1 0 -3.548214 0.785242 -1.828102 15 1 0 -3.339336 -1.453635 -0.711164 16 1 0 -3.326685 -0.657454 0.882180 17 1 0 1.305895 -2.768501 0.399027 18 1 0 3.682552 -2.164546 0.062242 19 1 0 4.372433 0.086268 -0.667380 20 1 0 2.644579 1.862171 -0.910360 21 7 0 0.355698 1.668035 0.498093 22 8 0 0.530578 2.817528 0.153344 23 8 0 -0.134766 1.313235 1.548942 24 1 0 0.409493 0.781567 -1.414613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0404280 0.5536909 0.4071321 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 907.6061694475 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+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= 24. 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= 230 RedAO= T EigKep= 5.90D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556312/Gau-5870.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999984 -0.002892 0.003952 -0.002863 Ang= -0.65 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999971 0.001053 -0.000801 0.007440 Ang= 0.87 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11868363. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1967. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1986 1290. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1967. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1964 591. Error on total polarization charges = 0.00536 SCF Done: E(RB3LYP) = -704.297444571 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0092 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 -0.007028000 -0.008747746 -0.005041567 2 6 -0.000376119 0.002199423 0.000987430 3 6 -0.001368721 0.000369663 0.000839806 4 6 0.002294444 -0.000279251 -0.004204386 5 6 0.003769306 0.000727172 0.005675540 6 6 -0.000718464 0.003276318 -0.005206994 7 6 0.003101854 -0.006022814 -0.009790744 8 8 -0.001539451 0.001979228 0.009976760 9 8 -0.002570759 0.002671639 0.003802886 10 6 -0.000938883 0.000064748 -0.000601667 11 6 -0.001284596 0.000396521 -0.001133281 12 1 -0.000703049 0.000126971 0.000783046 13 1 -0.000602421 0.000080825 -0.000615415 14 1 -0.000670937 0.000334251 -0.000587685 15 1 0.001234023 -0.000299558 -0.000210612 16 1 0.001260156 -0.000066346 0.000096135 17 1 0.001998351 -0.000686881 -0.001517413 18 1 0.002156985 0.000010225 0.000551946 19 1 -0.000395703 -0.000081361 0.002045439 20 1 -0.002204512 -0.000934907 0.000201590 21 7 -0.002263413 -0.011361163 0.006795743 22 8 -0.002887221 0.010538421 0.002285388 23 8 0.008747960 0.003264813 -0.005112030 24 1 0.000989172 0.002439810 -0.000019911 ------------------------------------------------------------------- Cartesian Forces: Max 0.011361163 RMS 0.003729744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014156197 RMS 0.002592041 Search for a local minimum. Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 1 DE= 2.38D-04 DEPred=-2.44D-03 R=-9.76D-02 Trust test=-9.76D-02 RLast= 3.00D-01 DXMaxT set to 7.50D-02 ITU= -1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53209. Iteration 1 RMS(Cart)= 0.02265148 RMS(Int)= 0.00033371 Iteration 2 RMS(Cart)= 0.00036361 RMS(Int)= 0.00006190 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00006190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78919 0.00191 -0.00206 0.00000 -0.00204 2.78715 R2 2.79902 0.00197 -0.00387 0.00000 -0.00385 2.79517 R3 3.03308 -0.00519 0.04274 0.00000 0.04274 3.07582 R4 2.07844 0.00148 0.00036 0.00000 0.00036 2.07880 R5 2.58402 0.00305 0.00328 0.00000 0.00328 2.58730 R6 2.04526 0.00208 0.00439 0.00000 0.00439 2.04965 R7 2.65033 0.00529 0.01075 0.00000 0.01074 2.66106 R8 2.04195 0.00205 0.00435 0.00000 0.00435 2.04630 R9 2.69030 -0.00150 -0.00904 0.00000 -0.00906 2.68123 R10 2.04676 0.00212 0.00457 0.00000 0.00457 2.05133 R11 2.56686 0.00591 0.01312 0.00000 0.01312 2.57998 R12 2.04205 0.00246 0.00495 0.00000 0.00495 2.04700 R13 2.84616 -0.00193 0.00381 0.00000 0.00381 2.84998 R14 2.30192 -0.00674 -0.00822 0.00000 -0.00822 2.29370 R15 2.50621 0.00387 0.00225 0.00000 0.00225 2.50846 R16 2.75625 0.00235 0.01687 0.00000 0.01687 2.77312 R17 2.85254 0.00367 0.00279 0.00000 0.00279 2.85533 R18 2.06336 0.00066 0.00127 0.00000 0.00127 2.06463 R19 2.06438 0.00038 0.00057 0.00000 0.00057 2.06495 R20 2.07034 -0.00072 -0.00094 0.00000 -0.00094 2.06940 R21 2.06738 0.00012 0.00013 0.00000 0.00013 2.06751 R22 2.06709 0.00025 0.00036 0.00000 0.00036 2.06746 R23 2.29177 0.00382 -0.00566 0.00000 -0.00566 2.28611 R24 2.29173 0.00387 -0.00724 0.00000 -0.00724 2.28449 A1 2.04827 -0.00027 0.00060 0.00000 0.00068 2.04895 A2 1.85700 -0.00022 -0.00501 0.00000 -0.00504 1.85196 A3 1.90340 -0.00009 0.01850 0.00000 0.01851 1.92192 A4 1.95490 0.00109 0.00571 0.00000 0.00568 1.96057 A5 1.91809 -0.00108 -0.00356 0.00000 -0.00351 1.91457 A6 1.75922 0.00073 -0.01888 0.00000 -0.01891 1.74031 A7 2.11196 -0.00031 -0.00084 0.00000 -0.00072 2.11124 A8 2.05069 -0.00067 -0.00209 0.00000 -0.00207 2.04862 A9 2.12048 0.00099 0.00278 0.00000 0.00281 2.12329 A10 2.07433 0.00054 0.00194 0.00000 0.00197 2.07630 A11 2.11210 -0.00066 -0.00128 0.00000 -0.00129 2.11081 A12 2.09579 0.00012 -0.00053 0.00000 -0.00054 2.09525 A13 2.14343 -0.00026 -0.00117 0.00000 -0.00117 2.14226 A14 2.07210 0.00081 0.00064 0.00000 0.00064 2.07274 A15 2.06760 -0.00055 0.00053 0.00000 0.00053 2.06814 A16 2.09771 -0.00038 -0.00245 0.00000 -0.00242 2.09529 A17 2.08855 0.00067 0.01143 0.00000 0.01143 2.09998 A18 2.09681 -0.00028 -0.00893 0.00000 -0.00894 2.08787 A19 2.08711 0.00074 0.00336 0.00000 0.00348 2.09060 A20 2.10795 0.00047 0.00290 0.00000 0.00293 2.11087 A21 2.08518 -0.00119 -0.00508 0.00000 -0.00504 2.08014 A22 2.16570 -0.00848 -0.02519 0.00000 -0.02511 2.14059 A23 1.93913 -0.00027 -0.00040 0.00000 -0.00032 1.93880 A24 2.17811 0.00881 0.02561 0.00000 0.02569 2.20380 A25 2.04322 0.00071 -0.00580 0.00000 -0.00580 2.03742 A26 1.86395 0.00227 0.00773 0.00000 0.00774 1.87169 A27 1.88392 -0.00103 -0.00663 0.00000 -0.00660 1.87732 A28 1.88352 -0.00125 -0.00747 0.00000 -0.00744 1.87608 A29 1.96124 0.00022 0.00597 0.00000 0.00597 1.96721 A30 1.96055 0.00045 0.00641 0.00000 0.00640 1.96695 A31 1.90708 -0.00072 -0.00702 0.00000 -0.00698 1.90010 A32 1.90209 0.00068 -0.00108 0.00000 -0.00109 1.90100 A33 1.93198 0.00077 0.00614 0.00000 0.00616 1.93815 A34 1.93170 0.00092 0.00665 0.00000 0.00668 1.93838 A35 1.89836 -0.00090 -0.00700 0.00000 -0.00701 1.89135 A36 1.89818 -0.00093 -0.00684 0.00000 -0.00685 1.89132 A37 1.90093 -0.00060 0.00148 0.00000 0.00153 1.90246 A38 2.02520 -0.00705 -0.02540 0.00000 -0.02516 2.00003 A39 2.06244 -0.00672 -0.01713 0.00000 -0.01689 2.04555 A40 2.19191 0.01416 0.04444 0.00000 0.04467 2.23659 D1 0.08967 -0.00086 -0.03091 0.00000 -0.03093 0.05874 D2 -3.06345 -0.00046 -0.01032 0.00000 -0.01032 -3.07377 D3 2.29409 0.00022 -0.02706 0.00000 -0.02709 2.26700 D4 -0.85904 0.00063 -0.00647 0.00000 -0.00647 -0.86551 D5 -2.10497 0.00092 -0.04332 0.00000 -0.04327 -2.14824 D6 1.02509 0.00132 -0.02272 0.00000 -0.02265 1.00244 D7 -0.06698 0.00083 0.03088 0.00000 0.03085 -0.03613 D8 -3.12573 0.00072 0.00885 0.00000 0.00886 -3.11687 D9 -2.22249 0.00040 0.03231 0.00000 0.03228 -2.19020 D10 1.00194 0.00028 0.01027 0.00000 0.01030 1.01224 D11 2.12040 -0.00046 0.05403 0.00000 0.05404 2.17444 D12 -0.93836 -0.00058 0.03199 0.00000 0.03206 -0.90630 D13 0.96286 0.00297 0.03102 0.00000 0.03097 0.99383 D14 -2.09240 -0.00234 -0.01091 0.00000 -0.01096 -2.10336 D15 -3.06073 0.00323 0.03201 0.00000 0.03203 -3.02870 D16 0.16720 -0.00208 -0.00992 0.00000 -0.00990 0.15730 D17 -1.02229 0.00284 0.01994 0.00000 0.01996 -1.00232 D18 2.20564 -0.00247 -0.02199 0.00000 -0.02196 2.18368 D19 -0.07887 0.00033 0.01749 0.00000 0.01750 -0.06137 D20 3.11001 0.00035 0.01388 0.00000 0.01387 3.12388 D21 3.07472 -0.00007 -0.00401 0.00000 -0.00397 3.07075 D22 -0.01959 -0.00005 -0.00763 0.00000 -0.00760 -0.02719 D23 0.04574 0.00019 -0.00339 0.00000 -0.00338 0.04236 D24 -3.08466 0.00004 -0.00380 0.00000 -0.00380 -3.08845 D25 3.14051 0.00015 0.00017 0.00000 0.00018 3.14069 D26 0.01011 -0.00000 -0.00024 0.00000 -0.00023 0.00988 D27 -0.02446 -0.00014 0.00396 0.00000 0.00398 -0.02048 D28 3.10112 0.00005 0.00978 0.00000 0.00977 3.11089 D29 3.10597 0.00002 0.00437 0.00000 0.00439 3.11036 D30 -0.05164 0.00021 0.01019 0.00000 0.01018 -0.04145 D31 0.03613 -0.00036 -0.01811 0.00000 -0.01810 0.01803 D32 3.09598 -0.00017 0.00383 0.00000 0.00387 3.09985 D33 -3.08937 -0.00057 -0.02401 0.00000 -0.02404 -3.11340 D34 -0.02952 -0.00037 -0.00208 0.00000 -0.00206 -0.03158 D35 -2.97027 -0.00105 -0.00619 0.00000 -0.00629 -2.97655 D36 0.14830 0.00213 0.01652 0.00000 0.01667 0.16497 D37 0.25407 -0.00126 -0.02840 0.00000 -0.02854 0.22553 D38 -2.91055 0.00193 -0.00569 0.00000 -0.00559 -2.91614 D39 -3.12348 -0.00153 -0.00824 0.00000 -0.00801 -3.13148 D40 -0.00511 0.00140 0.01538 0.00000 0.01514 0.01003 D41 -3.13890 0.00007 0.00169 0.00000 0.00169 -3.13721 D42 -1.02639 0.00103 0.00943 0.00000 0.00947 -1.01691 D43 1.03281 -0.00105 -0.00608 0.00000 -0.00612 1.02668 D44 -3.14043 0.00006 -0.00035 0.00000 -0.00035 -3.14077 D45 -1.05335 -0.00015 -0.00592 0.00000 -0.00591 -1.05926 D46 1.05609 0.00022 0.00472 0.00000 0.00471 1.06080 D47 1.08021 -0.00023 -0.00060 0.00000 -0.00059 1.07961 D48 -3.11591 -0.00043 -0.00617 0.00000 -0.00615 -3.12206 D49 -1.00647 -0.00007 0.00447 0.00000 0.00446 -1.00200 D50 -1.07875 0.00021 -0.00089 0.00000 -0.00090 -1.07964 D51 1.00833 0.00001 -0.00647 0.00000 -0.00646 1.00187 D52 3.11777 0.00037 0.00418 0.00000 0.00416 3.12193 Item Value Threshold Converged? Maximum Force 0.014156 0.000450 NO RMS Force 0.002592 0.000300 NO Maximum Displacement 0.079239 0.001800 NO RMS Displacement 0.022572 0.001200 NO Predicted change in Energy=-7.481488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003342 0.004501 -0.008055 2 6 0 -0.002099 -0.012278 1.466737 3 6 0 1.169201 -0.004635 2.175643 4 6 0 2.390130 -0.055945 1.475889 5 6 0 2.462734 -0.065075 0.058930 6 6 0 1.317742 -0.047359 -0.684460 7 6 0 1.418154 -0.002543 -2.188589 8 8 0 2.456515 -0.209801 -2.781969 9 8 0 0.244409 0.286309 -2.737164 10 6 0 0.198070 0.348836 -4.202573 11 6 0 -1.220459 0.694714 -4.591409 12 1 0 -1.286448 0.747795 -5.683210 13 1 0 -1.921327 -0.068550 -4.240381 14 1 0 -1.515253 1.664947 -4.180686 15 1 0 0.919478 1.104073 -4.523298 16 1 0 0.513892 -0.625613 -4.583035 17 1 0 3.424519 -0.076534 -0.439286 18 1 0 3.315188 -0.100240 2.042154 19 1 0 1.164599 -0.000515 3.258479 20 1 0 -0.966838 -0.039545 1.961666 21 7 0 -0.981684 -1.203386 -0.477093 22 8 0 -2.108793 -1.131001 -0.043620 23 8 0 -0.499985 -2.074482 -1.163097 24 1 0 -0.570647 0.866611 -0.378756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474897 0.000000 3 C 2.475449 1.369143 0.000000 4 C 2.811139 2.392646 1.408174 0.000000 5 C 2.461287 2.839034 2.481402 1.418848 0.000000 6 C 1.479142 2.524056 2.864277 2.411888 1.365266 7 C 2.599321 3.921558 4.371327 3.791568 2.479193 8 O 3.709256 4.912769 5.126128 4.261154 2.844590 9 O 2.754190 4.221694 5.007550 4.740366 3.586444 10 C 4.213130 5.684324 6.461399 6.100321 4.843597 11 C 4.793874 6.219757 7.210587 7.100138 5.980706 12 H 5.867148 7.304040 8.267885 8.088011 6.905743 13 H 4.649976 6.021444 7.121855 7.159928 6.140364 14 H 4.740682 6.082442 7.099064 7.085925 6.065616 15 H 4.736643 6.162472 6.794660 6.284800 4.974471 16 H 4.646305 6.102636 6.818708 6.368309 5.065573 17 H 3.449199 3.921577 3.453908 2.176759 1.083227 18 H 3.896492 3.367973 2.152259 1.085518 2.158956 19 H 3.466812 2.138145 1.082853 2.163938 3.453467 20 H 2.196131 1.084629 2.147014 3.391974 3.922120 21 N 1.627656 2.481289 3.619436 4.062006 3.667027 22 O 2.398280 2.823274 4.115711 4.868774 4.695271 23 O 2.430973 3.378846 4.268212 4.403579 3.782693 24 H 1.100053 2.121682 3.211090 3.613450 3.203281 6 7 8 9 10 6 C 0.000000 7 C 1.508142 0.000000 8 O 2.392223 1.213774 0.000000 9 O 2.340292 1.327422 2.267498 0.000000 10 C 3.713186 2.380800 2.725943 1.467474 0.000000 11 C 4.717773 3.636206 4.196708 2.398095 1.510976 12 H 5.692237 4.482215 4.831558 3.351966 2.134302 13 H 4.810051 3.919993 4.616537 2.660075 2.160435 14 H 4.814711 3.918399 4.609341 2.660979 2.160579 15 H 4.027540 2.631377 2.668515 2.077193 1.092556 16 H 4.022367 2.634251 2.681515 2.076406 1.092724 17 H 2.121196 2.662899 2.538298 3.940177 4.975263 18 H 3.380386 4.637614 4.901171 5.693942 6.993905 19 H 3.946190 5.452966 6.180603 6.072623 7.531502 20 H 3.495905 4.786875 5.852385 4.863363 6.285355 21 N 2.582007 3.182839 4.256862 2.971601 4.204808 22 O 3.650493 4.279447 5.402703 3.847272 4.980805 23 O 2.764498 3.003968 3.852100 2.933452 3.949451 24 H 2.120096 2.825996 4.012207 2.561865 3.934538 11 12 13 14 15 11 C 0.000000 12 H 1.095080 0.000000 13 H 1.094079 1.775174 0.000000 14 H 1.094052 1.775134 1.781425 0.000000 15 H 2.179804 2.517626 3.086302 2.521880 0.000000 16 H 2.179750 2.517510 2.521512 3.086419 1.777606 17 H 6.277800 7.097285 6.559455 6.436783 4.934391 18 H 8.075160 9.031913 8.178773 8.072966 7.091893 19 H 8.233625 9.301687 8.109283 8.080627 7.863603 20 H 6.598959 7.691955 6.275131 6.398010 6.849876 21 N 4.537333 5.568091 4.041425 4.714725 5.030960 22 O 4.980438 6.000924 4.333214 5.028412 5.850940 23 O 4.465519 5.386575 3.938737 4.911206 4.838289 24 H 4.265941 5.353850 4.196547 3.998036 4.410679 16 17 18 19 20 16 H 0.000000 17 H 5.093515 0.000000 18 H 7.212240 2.483960 0.000000 19 H 7.893257 4.334338 2.472737 0.000000 20 H 6.735662 5.004993 4.283213 2.495250 0.000000 21 N 4.407871 4.548170 5.101632 4.473022 2.702275 22 O 5.266895 5.646768 5.901906 4.785076 2.552745 23 O 3.850084 4.462895 5.359740 5.159701 3.758066 24 H 4.591178 4.105428 4.679244 4.122191 2.540799 21 22 23 24 21 N 0.000000 22 O 1.209757 0.000000 23 O 1.208902 2.175235 0.000000 24 H 2.112701 2.543356 3.044702 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942596 0.541318 -0.486904 2 6 0 2.375452 0.830539 -0.683359 3 6 0 3.319585 -0.148692 -0.527565 4 6 0 2.911819 -1.427535 -0.101838 5 6 0 1.552244 -1.763032 0.126475 6 6 0 0.578010 -0.821681 -0.042864 7 6 0 -0.865174 -1.213652 0.152251 8 8 0 -1.195034 -2.259879 0.671720 9 8 0 -1.681734 -0.276075 -0.312753 10 6 0 -3.121069 -0.525842 -0.173426 11 6 0 -3.841342 0.660090 -0.771606 12 1 0 -4.921205 0.502238 -0.681171 13 1 0 -3.582620 1.583503 -0.244937 14 1 0 -3.597294 0.774396 -1.831948 15 1 0 -3.345115 -1.460989 -0.692061 16 1 0 -3.330730 -0.653309 0.891394 17 1 0 1.279823 -2.767646 0.426338 18 1 0 3.668364 -2.187060 0.068783 19 1 0 4.369966 0.060113 -0.687787 20 1 0 2.647643 1.847050 -0.946107 21 7 0 0.384028 1.690420 0.521477 22 8 0 0.551716 2.824390 0.134819 23 8 0 -0.095746 1.321588 1.568006 24 1 0 0.376623 0.799497 -1.394172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0321872 0.5502171 0.4052771 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 905.5239729136 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+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= 24. 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= 230 RedAO= T EigKep= 6.00D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556312/Gau-5870.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.001346 0.001857 -0.001332 Ang= -0.30 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 0.001546 -0.002096 0.001531 Ang= 0.35 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= 11808768. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 270 239. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1783 377. Error on total polarization charges = 0.00540 SCF Done: E(RB3LYP) = -704.298408024 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0093 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 -0.006260933 -0.006714069 -0.004276056 2 6 -0.000220208 0.000747012 0.001000403 3 6 0.000254173 0.000614023 0.000045018 4 6 0.000200356 -0.000195014 0.000460051 5 6 -0.000333560 0.000629886 -0.000810287 6 6 0.001756472 0.000546690 -0.001906538 7 6 -0.000269471 -0.002236394 -0.000086638 8 8 0.000500222 0.000531773 0.001547846 9 8 -0.000591326 0.000972177 -0.001208341 10 6 0.000339521 -0.000130503 0.002091158 11 6 -0.000759321 0.000234029 -0.000913530 12 1 -0.000166383 0.000032049 0.000229855 13 1 -0.000099082 0.000049447 0.000014599 14 1 -0.000130326 0.000037206 0.000009281 15 1 0.000168653 -0.000029686 -0.000182307 16 1 0.000201042 -0.000000831 -0.000117545 17 1 0.000603356 -0.000067539 0.000077496 18 1 0.000483946 -0.000072264 -0.000047515 19 1 -0.000153235 -0.000000609 0.000377735 20 1 -0.000434178 -0.000470763 -0.000038535 21 7 0.004989584 0.002316588 0.006676739 22 8 -0.003585619 0.002592553 0.000063917 23 8 0.002606203 -0.001213814 -0.003910325 24 1 0.000900113 0.001828053 0.000903518 ------------------------------------------------------------------- Cartesian Forces: Max 0.006714069 RMS 0.001878958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005986926 RMS 0.000983881 Search for a local minimum. Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 1 4 ITU= 0 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00604 0.00621 0.00695 0.01053 Eigenvalues --- 0.01324 0.01409 0.01675 0.01904 0.01931 Eigenvalues --- 0.02045 0.02206 0.02244 0.02635 0.04234 Eigenvalues --- 0.05401 0.05487 0.05573 0.05809 0.05933 Eigenvalues --- 0.07255 0.07576 0.11101 0.13333 0.13511 Eigenvalues --- 0.15986 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16051 0.16362 0.18269 0.20192 0.21980 Eigenvalues --- 0.21998 0.22975 0.24893 0.24971 0.25000 Eigenvalues --- 0.25000 0.25424 0.29671 0.31239 0.32413 Eigenvalues --- 0.33547 0.33820 0.34295 0.34331 0.34339 Eigenvalues --- 0.34460 0.34474 0.34598 0.34708 0.35127 Eigenvalues --- 0.35256 0.35385 0.36516 0.41584 0.43075 Eigenvalues --- 0.47756 0.51267 0.60285 0.96320 1.01654 Eigenvalues --- 1.02556 RFO step: Lambda=-1.04973858D-03 EMin= 2.30257651D-03 Quartic linear search produced a step of -0.00076. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.937 Iteration 1 RMS(Cart)= 0.06563972 RMS(Int)= 0.00113404 Iteration 2 RMS(Cart)= 0.00251545 RMS(Int)= 0.00028862 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00028862 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78715 0.00106 -0.00000 0.00459 0.00459 2.79174 R2 2.79517 0.00127 -0.00000 0.00688 0.00689 2.80206 R3 3.07582 -0.00599 0.00003 -0.05274 -0.05271 3.02311 R4 2.07880 0.00066 0.00000 0.00157 0.00158 2.08037 R5 2.58730 0.00076 0.00000 -0.00024 -0.00025 2.58706 R6 2.04965 0.00038 0.00000 -0.00127 -0.00126 2.04839 R7 2.66106 0.00079 0.00001 -0.00461 -0.00462 2.65644 R8 2.04630 0.00038 0.00000 -0.00136 -0.00135 2.04494 R9 2.68123 0.00073 -0.00001 0.00690 0.00689 2.68812 R10 2.05133 0.00039 0.00000 -0.00144 -0.00143 2.04990 R11 2.57998 0.00019 0.00001 -0.00708 -0.00706 2.57292 R12 2.04700 0.00050 0.00000 -0.00134 -0.00133 2.04567 R13 2.84998 -0.00145 0.00000 -0.00647 -0.00646 2.84351 R14 2.29370 -0.00042 -0.00001 0.00433 0.00433 2.29803 R15 2.50846 0.00121 0.00000 0.00079 0.00079 2.50925 R16 2.77312 -0.00111 0.00001 -0.01298 -0.01297 2.76016 R17 2.85533 0.00134 0.00000 0.00293 0.00293 2.85826 R18 2.06463 0.00014 0.00000 -0.00029 -0.00029 2.06434 R19 2.06495 0.00010 0.00000 -0.00001 -0.00001 2.06494 R20 2.06940 -0.00022 -0.00000 -0.00013 -0.00013 2.06927 R21 2.06751 0.00004 0.00000 0.00004 0.00004 2.06755 R22 2.06746 0.00007 0.00000 0.00000 0.00000 2.06746 R23 2.28611 0.00352 -0.00000 0.00706 0.00706 2.29317 R24 2.28449 0.00413 -0.00000 0.00843 0.00842 2.29292 A1 2.04895 -0.00005 0.00000 -0.00134 -0.00140 2.04756 A2 1.85196 0.00034 -0.00000 0.00552 0.00553 1.85749 A3 1.92192 -0.00057 0.00001 -0.02045 -0.02056 1.90136 A4 1.96057 -0.00012 0.00000 0.00196 0.00197 1.96254 A5 1.91457 -0.00028 -0.00000 -0.00472 -0.00494 1.90963 A6 1.74031 0.00081 -0.00001 0.02271 0.02276 1.76307 A7 2.11124 -0.00020 -0.00000 0.00064 0.00064 2.11188 A8 2.04862 -0.00013 -0.00000 -0.00056 -0.00056 2.04806 A9 2.12329 0.00034 0.00000 -0.00005 -0.00006 2.12323 A10 2.07630 0.00010 0.00000 -0.00090 -0.00093 2.07537 A11 2.11081 -0.00021 -0.00000 -0.00038 -0.00038 2.11043 A12 2.09525 0.00010 -0.00000 0.00099 0.00099 2.09623 A13 2.14226 0.00005 -0.00000 0.00072 0.00071 2.14297 A14 2.07274 0.00028 0.00000 0.00159 0.00160 2.07434 A15 2.06814 -0.00033 0.00000 -0.00229 -0.00228 2.06585 A16 2.09529 0.00004 -0.00000 0.00196 0.00197 2.09727 A17 2.09998 -0.00038 0.00001 -0.00905 -0.00905 2.09092 A18 2.08787 0.00033 -0.00001 0.00705 0.00704 2.09490 A19 2.09060 0.00006 0.00000 -0.00184 -0.00187 2.08873 A20 2.11087 -0.00007 0.00000 -0.00063 -0.00071 2.11016 A21 2.08014 0.00000 -0.00000 0.00135 0.00126 2.08140 A22 2.14059 -0.00168 -0.00002 0.00668 0.00496 2.14554 A23 1.93880 -0.00009 -0.00000 0.00095 -0.00072 1.93808 A24 2.20380 0.00177 0.00002 -0.00762 -0.00926 2.19454 A25 2.03742 0.00081 -0.00000 0.00670 0.00669 2.04411 A26 1.87169 0.00044 0.00001 -0.00164 -0.00163 1.87006 A27 1.87732 -0.00010 -0.00000 0.00427 0.00427 1.88158 A28 1.87608 -0.00016 -0.00000 0.00388 0.00387 1.87995 A29 1.96721 -0.00008 0.00000 -0.00370 -0.00370 1.96351 A30 1.96695 -0.00000 0.00000 -0.00345 -0.00345 1.96350 A31 1.90010 -0.00011 -0.00000 0.00135 0.00133 1.90143 A32 1.90100 0.00024 -0.00000 0.00237 0.00237 1.90337 A33 1.93815 0.00006 0.00000 -0.00322 -0.00322 1.93493 A34 1.93838 0.00010 0.00000 -0.00315 -0.00315 1.93523 A35 1.89135 -0.00013 -0.00000 0.00317 0.00317 1.89453 A36 1.89132 -0.00014 -0.00000 0.00308 0.00308 1.89440 A37 1.90246 -0.00013 0.00000 -0.00194 -0.00195 1.90051 A38 2.00003 -0.00080 -0.00002 0.01143 0.01092 2.01095 A39 2.04555 -0.00139 -0.00001 0.00638 0.00587 2.05142 A40 2.23659 0.00231 0.00003 -0.01535 -0.01582 2.22077 D1 0.05874 -0.00017 -0.00002 0.01389 0.01391 0.07265 D2 -3.07377 -0.00010 -0.00001 0.01000 0.01003 -3.06374 D3 2.26700 -0.00007 -0.00002 0.02028 0.02030 2.28729 D4 -0.86551 -0.00001 -0.00000 0.01639 0.01642 -0.84909 D5 -2.14824 0.00079 -0.00003 0.04036 0.04022 -2.10802 D6 1.00244 0.00085 -0.00002 0.03647 0.03634 1.03878 D7 -0.03613 0.00023 0.00002 -0.01192 -0.01191 -0.04804 D8 -3.11687 0.00031 0.00001 0.00954 0.00953 -3.10735 D9 -2.19020 -0.00011 0.00002 -0.02029 -0.02027 -2.21047 D10 1.01224 -0.00003 0.00001 0.00117 0.00117 1.01340 D11 2.17444 -0.00087 0.00004 -0.04599 -0.04595 2.12849 D12 -0.90630 -0.00079 0.00002 -0.02452 -0.02451 -0.93082 D13 0.99383 0.00146 0.00002 0.06239 0.06242 1.05625 D14 -2.10336 -0.00140 -0.00001 0.00890 0.00891 -2.09445 D15 -3.02870 0.00158 0.00002 0.06630 0.06632 -2.96238 D16 0.15730 -0.00128 -0.00001 0.01281 0.01280 0.17010 D17 -1.00232 0.00166 0.00001 0.07393 0.07393 -0.92839 D18 2.18368 -0.00120 -0.00001 0.02044 0.02042 2.20409 D19 -0.06137 -0.00003 0.00001 -0.01169 -0.01170 -0.07307 D20 3.12388 0.00006 0.00001 -0.00391 -0.00392 3.11997 D21 3.07075 -0.00009 -0.00000 -0.00763 -0.00766 3.06309 D22 -0.02719 -0.00001 -0.00001 0.00015 0.00013 -0.02706 D23 0.04236 0.00016 -0.00000 0.00748 0.00748 0.04983 D24 -3.08845 0.00007 -0.00000 0.00444 0.00444 -3.08401 D25 3.14069 0.00007 0.00000 -0.00026 -0.00028 3.14041 D26 0.00988 -0.00002 -0.00000 -0.00330 -0.00332 0.00656 D27 -0.02048 -0.00009 0.00000 -0.00581 -0.00581 -0.02628 D28 3.11089 -0.00012 0.00001 -0.00988 -0.00985 3.10104 D29 3.11036 0.00000 0.00000 -0.00275 -0.00276 3.10760 D30 -0.04145 -0.00002 0.00001 -0.00682 -0.00681 -0.04826 D31 0.01803 -0.00011 -0.00001 0.00812 0.00811 0.02614 D32 3.09985 -0.00019 0.00000 -0.01303 -0.01304 3.08682 D33 -3.11340 -0.00008 -0.00002 0.01226 0.01226 -3.10115 D34 -0.03158 -0.00016 -0.00000 -0.00889 -0.00889 -0.04047 D35 -2.97655 -0.00044 -0.00000 -0.01627 -0.01641 -2.99297 D36 0.16497 0.00070 0.00001 0.08551 0.08562 0.25059 D37 0.22553 -0.00036 -0.00002 0.00517 0.00504 0.23057 D38 -2.91614 0.00078 -0.00000 0.10695 0.10708 -2.80906 D39 -3.13148 -0.00067 -0.00001 -0.05812 -0.05773 3.09397 D40 0.01003 0.00052 0.00001 0.04818 0.04779 0.05783 D41 -3.13721 0.00001 0.00000 -0.00143 -0.00143 -3.13864 D42 -1.01691 0.00011 0.00001 -0.00437 -0.00437 -1.02129 D43 1.02668 -0.00015 -0.00000 0.00142 0.00143 1.02811 D44 -3.14077 0.00002 -0.00000 0.00078 0.00078 -3.13999 D45 -1.05926 0.00004 -0.00000 0.00423 0.00422 -1.05504 D46 1.06080 -0.00002 0.00000 -0.00260 -0.00259 1.05820 D47 1.07961 -0.00010 -0.00000 -0.00128 -0.00128 1.07833 D48 -3.12206 -0.00008 -0.00000 0.00217 0.00216 -3.11990 D49 -1.00200 -0.00014 0.00000 -0.00466 -0.00465 -1.00666 D50 -1.07964 0.00010 -0.00000 0.00251 0.00251 -1.07714 D51 1.00187 0.00013 -0.00000 0.00596 0.00595 1.00782 D52 3.12193 0.00007 0.00000 -0.00087 -0.00087 3.12106 Item Value Threshold Converged? Maximum Force 0.005987 0.000450 NO RMS Force 0.000984 0.000300 NO Maximum Displacement 0.212492 0.001800 NO RMS Displacement 0.065796 0.001200 NO Predicted change in Energy=-5.494153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010720 -0.061598 -0.014208 2 6 0 -0.008721 -0.022366 1.462596 3 6 0 1.164246 0.054311 2.164355 4 6 0 2.380875 0.005957 1.461823 5 6 0 2.448593 -0.060317 0.042490 6 6 0 1.305441 -0.110255 -0.695392 7 6 0 1.398903 -0.108131 -2.197207 8 8 0 2.440791 -0.297681 -2.794996 9 8 0 0.243138 0.246547 -2.746361 10 6 0 0.202540 0.352209 -4.202581 11 6 0 -1.201530 0.768763 -4.580475 12 1 0 -1.267510 0.856037 -5.670008 13 1 0 -1.931724 0.025803 -4.245980 14 1 0 -1.453384 1.737134 -4.138007 15 1 0 0.952287 1.086791 -4.505258 16 1 0 0.474609 -0.622695 -4.614372 17 1 0 3.412152 -0.057580 -0.450866 18 1 0 3.309577 0.012205 2.022338 19 1 0 1.163261 0.103015 3.245395 20 1 0 -0.969442 -0.061698 1.963031 21 7 0 -0.960649 -1.278718 -0.433131 22 8 0 -2.112319 -1.187259 -0.061846 23 8 0 -0.468319 -2.175983 -1.084871 24 1 0 -0.587657 0.795792 -0.393651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477326 0.000000 3 C 2.477926 1.369013 0.000000 4 C 2.811220 2.389764 1.405730 0.000000 5 C 2.459966 2.838403 2.482941 1.422492 0.000000 6 C 1.482787 2.528173 2.867956 2.413222 1.361528 7 C 2.598978 3.922106 4.370889 3.790222 2.473940 8 O 3.714623 4.919654 5.133092 4.268055 2.847408 9 O 2.761169 4.225052 5.000052 4.726163 3.568737 10 C 4.214165 5.681476 6.446045 6.078693 4.820328 11 C 4.791484 6.210265 7.183319 7.065753 5.948326 12 H 5.865974 7.295902 8.242175 8.055828 6.876174 13 H 4.648203 6.023960 7.118865 7.153874 6.130707 14 H 4.724662 6.045630 7.028773 7.004043 5.994398 15 H 4.734523 6.145652 6.752383 6.230178 4.923088 16 H 4.659601 6.125646 6.847268 6.399156 5.089130 17 H 3.450614 3.919814 3.450359 2.173924 1.082522 18 H 3.895810 3.365354 2.150439 1.084760 2.160174 19 H 3.468478 2.137202 1.082137 2.161743 3.455047 20 H 2.197413 1.083959 2.146302 3.388276 3.920643 21 N 1.599763 2.465435 3.610966 4.050559 3.651526 22 O 2.384555 2.847108 4.151306 4.892251 4.699234 23 O 2.413782 3.367327 4.265789 4.400502 3.775627 24 H 1.100887 2.109550 3.187844 3.588705 3.184643 6 7 8 9 10 6 C 0.000000 7 C 1.504722 0.000000 8 O 2.394261 1.216064 0.000000 9 O 2.337150 1.327840 2.264560 0.000000 10 C 3.705488 2.380068 2.722760 1.460613 0.000000 11 C 4.706532 3.634716 4.194251 2.392436 1.512525 12 H 5.683362 4.483272 4.832004 3.346827 2.137342 13 H 4.806706 3.912606 4.618320 2.650964 2.159515 14 H 4.782840 3.912448 4.594426 2.652681 2.159692 15 H 4.009079 2.637120 2.656577 2.074276 1.092403 16 H 4.038723 2.638519 2.698450 2.073313 1.092717 17 H 2.121509 2.665602 2.548752 3.924849 4.954282 18 H 3.378996 4.633542 4.904847 5.674368 6.965551 19 H 3.949114 5.451791 6.186999 6.063692 7.513816 20 H 3.499238 4.787358 5.858686 4.872754 6.289645 21 N 2.563055 3.170129 4.255659 3.021020 4.268686 22 O 3.639011 4.248878 5.384447 3.848453 4.987406 23 O 2.750482 2.999970 3.862054 3.022478 4.069634 24 H 2.120327 2.831309 4.016670 2.554825 3.915243 11 12 13 14 15 11 C 0.000000 12 H 1.095012 0.000000 13 H 1.094102 1.777168 0.000000 14 H 1.094053 1.777050 1.780202 0.000000 15 H 2.178469 2.517417 3.083900 2.518943 0.000000 16 H 2.178703 2.517140 2.519266 3.084295 1.778320 17 H 6.246805 7.069185 6.554911 6.363132 4.878383 18 H 8.032410 8.990771 8.170877 7.975652 7.022895 19 H 8.202420 9.271467 8.105898 8.001987 7.815686 20 H 6.600076 7.693788 6.283746 6.379080 6.844767 21 N 4.631486 5.663587 4.145187 4.802526 5.083027 22 O 5.007351 6.028287 4.360173 5.059778 5.857219 23 O 4.629079 5.554758 4.120925 5.060087 4.935875 24 H 4.231674 5.320317 4.152088 3.956742 4.400161 16 17 18 19 20 16 H 0.000000 17 H 5.126724 0.000000 18 H 7.244726 2.476313 0.000000 19 H 7.923183 4.329624 2.472000 0.000000 20 H 6.757383 5.002527 4.280068 2.493995 0.000000 21 N 4.469128 4.540141 5.092214 4.466736 2.687528 22 O 5.266538 5.652193 5.931230 4.830329 2.583250 23 O 3.969785 4.466279 5.358677 5.158206 3.743132 24 H 4.577663 4.090231 4.651821 4.097354 2.536730 21 22 23 24 21 N 0.000000 22 O 1.213491 0.000000 23 O 1.213359 2.174142 0.000000 24 H 2.108145 2.523327 3.053437 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940919 0.547390 -0.456789 2 6 0 2.374729 0.798080 -0.709449 3 6 0 3.295489 -0.209874 -0.607344 4 6 0 2.870807 -1.476516 -0.169923 5 6 0 1.510102 -1.776054 0.116857 6 6 0 0.557848 -0.809801 0.001409 7 6 0 -0.884323 -1.166313 0.240634 8 8 0 -1.230020 -2.211645 0.756953 9 8 0 -1.694479 -0.260211 -0.293958 10 6 0 -3.130267 -0.508471 -0.192617 11 6 0 -3.831621 0.647517 -0.870501 12 1 0 -4.914101 0.493402 -0.811016 13 1 0 -3.587274 1.593900 -0.378858 14 1 0 -3.546847 0.712215 -1.924858 15 1 0 -3.338756 -1.465553 -0.676220 16 1 0 -3.380333 -0.585181 0.868332 17 1 0 1.231161 -2.778724 0.414682 18 1 0 3.609825 -2.259469 -0.037487 19 1 0 4.342622 -0.029264 -0.812071 20 1 0 2.664673 1.808878 -0.972486 21 7 0 0.451751 1.692026 0.548083 22 8 0 0.563511 2.826826 0.132990 23 8 0 0.006753 1.343362 1.621698 24 1 0 0.368560 0.803215 -1.361725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0175159 0.5472338 0.4074553 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 904.9243445456 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+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= 24. 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= 230 RedAO= T EigKep= 5.96D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556312/Gau-5870.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999966 0.004781 -0.002471 0.006214 Ang= 0.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 12012003. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 6.25D-15 for 1590 250. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 360. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1680 190. Error on total polarization charges = 0.00539 SCF Done: E(RB3LYP) = -704.298388877 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0093 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 -0.004118792 -0.006843661 -0.001140942 2 6 0.000850296 0.000855829 0.001137536 3 6 -0.001099276 0.000038562 0.000471659 4 6 0.000739810 0.000415297 -0.002539872 5 6 0.002151828 0.000644860 0.003053590 6 6 -0.001315350 -0.001802776 -0.001460188 7 6 0.005835085 0.009113643 -0.004885293 8 8 -0.002847829 -0.003859967 0.004176317 9 8 -0.002844187 -0.003406787 0.002759203 10 6 -0.000688088 -0.000106845 -0.000885190 11 6 -0.000287894 0.000009778 -0.000223049 12 1 -0.000201237 0.000057245 0.000349275 13 1 -0.000258370 0.000046102 -0.000306720 14 1 -0.000243602 0.000189581 -0.000276307 15 1 0.000654433 -0.000081479 0.000009670 16 1 0.000514949 0.000013967 -0.000163592 17 1 0.000720749 -0.000420135 -0.000764516 18 1 0.000906547 -0.000131014 0.000281628 19 1 -0.000138916 0.000092887 0.000896741 20 1 -0.001029980 -0.000357702 0.000090880 21 7 -0.002342981 0.001989477 -0.002835137 22 8 0.000166383 0.002005819 0.002710095 23 8 0.004047965 0.000235034 -0.000487825 24 1 0.000828456 0.001302286 0.000032036 ------------------------------------------------------------------- Cartesian Forces: Max 0.009113643 RMS 0.002240630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005082403 RMS 0.001293901 Search for a local minimum. Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 1 5 4 DE= 1.91D-05 DEPred=-5.49D-04 R=-3.48D-02 Trust test=-3.48D-02 RLast= 2.29D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00603 0.00606 0.00695 0.00942 Eigenvalues --- 0.01358 0.01660 0.01902 0.01926 0.02037 Eigenvalues --- 0.02205 0.02244 0.02630 0.03622 0.04842 Eigenvalues --- 0.05413 0.05537 0.05687 0.05845 0.05924 Eigenvalues --- 0.07308 0.07392 0.10952 0.12013 0.13504 Eigenvalues --- 0.15980 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16050 0.16233 0.18422 0.20356 0.21986 Eigenvalues --- 0.22000 0.22978 0.24889 0.24942 0.24998 Eigenvalues --- 0.25009 0.25628 0.29296 0.31246 0.31623 Eigenvalues --- 0.33284 0.33663 0.34286 0.34330 0.34339 Eigenvalues --- 0.34456 0.34471 0.34627 0.34890 0.35124 Eigenvalues --- 0.35258 0.35383 0.35959 0.41454 0.42963 Eigenvalues --- 0.48006 0.51291 0.60079 0.95585 1.01394 Eigenvalues --- 1.01710 RFO step: Lambda=-9.53015696D-04 EMin= 2.42302266D-03 Quartic linear search produced a step of -0.51198. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.550 Iteration 1 RMS(Cart)= 0.04086880 RMS(Int)= 0.00039669 Iteration 2 RMS(Cart)= 0.00087834 RMS(Int)= 0.00004434 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00004434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79174 0.00145 -0.00235 0.00427 0.00192 2.79366 R2 2.80206 0.00053 -0.00353 0.00499 0.00146 2.80352 R3 3.02311 -0.00418 0.02699 -0.03930 -0.01231 3.01080 R4 2.08037 0.00057 -0.00081 0.00182 0.00102 2.08139 R5 2.58706 0.00086 0.00013 0.00091 0.00104 2.58810 R6 2.04839 0.00097 0.00065 0.00058 0.00123 2.04961 R7 2.65644 0.00240 0.00237 -0.00000 0.00237 2.65882 R8 2.04494 0.00090 0.00069 0.00046 0.00115 2.04609 R9 2.68812 -0.00105 -0.00353 0.00310 -0.00042 2.68770 R10 2.04990 0.00092 0.00073 0.00046 0.00119 2.05109 R11 2.57292 0.00269 0.00362 -0.00163 0.00198 2.57490 R12 2.04567 0.00099 0.00068 0.00066 0.00134 2.04701 R13 2.84351 -0.00055 0.00331 -0.00497 -0.00166 2.84185 R14 2.29803 -0.00389 -0.00222 0.00077 -0.00145 2.29658 R15 2.50925 0.00148 -0.00040 0.00175 0.00134 2.51060 R16 2.76016 0.00153 0.00664 -0.00586 0.00078 2.76093 R17 2.85826 0.00109 -0.00150 0.00383 0.00233 2.86059 R18 2.06434 0.00039 0.00015 0.00032 0.00047 2.06481 R19 2.06494 0.00019 0.00001 0.00025 0.00025 2.06519 R20 2.06927 -0.00033 0.00007 -0.00054 -0.00048 2.06880 R21 2.06755 0.00005 -0.00002 0.00010 0.00007 2.06763 R22 2.06746 0.00010 -0.00000 0.00015 0.00015 2.06761 R23 2.29317 0.00083 -0.00361 0.00471 0.00110 2.29426 R24 2.29292 0.00172 -0.00431 0.00574 0.00142 2.29434 A1 2.04756 -0.00055 0.00072 -0.00154 -0.00081 2.04675 A2 1.85749 0.00175 -0.00283 0.00770 0.00486 1.86235 A3 1.90136 -0.00028 0.01053 -0.01474 -0.00417 1.89719 A4 1.96254 -0.00072 -0.00101 0.00245 0.00144 1.96398 A5 1.90963 -0.00007 0.00253 -0.00670 -0.00407 1.90556 A6 1.76307 -0.00004 -0.01165 0.01498 0.00331 1.76637 A7 2.11188 0.00004 -0.00033 0.00006 -0.00028 2.11161 A8 2.04806 -0.00044 0.00029 -0.00139 -0.00110 2.04696 A9 2.12323 0.00040 0.00003 0.00135 0.00138 2.12461 A10 2.07537 0.00013 0.00048 -0.00019 0.00029 2.07566 A11 2.11043 -0.00021 0.00019 -0.00088 -0.00068 2.10975 A12 2.09623 0.00008 -0.00050 0.00085 0.00035 2.09659 A13 2.14297 0.00010 -0.00036 0.00052 0.00016 2.14313 A14 2.07434 0.00018 -0.00082 0.00168 0.00086 2.07520 A15 2.06585 -0.00029 0.00117 -0.00222 -0.00106 2.06480 A16 2.09727 -0.00042 -0.00101 0.00052 -0.00050 2.09677 A17 2.09092 0.00059 0.00464 -0.00406 0.00058 2.09150 A18 2.09490 -0.00017 -0.00360 0.00357 -0.00003 2.09487 A19 2.08873 0.00070 0.00096 -0.00013 0.00084 2.08957 A20 2.11016 -0.00101 0.00036 -0.00116 -0.00075 2.10941 A21 2.08140 0.00033 -0.00065 0.00073 0.00012 2.08152 A22 2.14554 -0.00252 -0.00254 -0.00182 -0.00445 2.14109 A23 1.93808 -0.00096 0.00037 0.00013 0.00041 1.93849 A24 2.19454 0.00403 0.00474 0.00411 0.00876 2.20330 A25 2.04411 -0.00057 -0.00343 0.00361 0.00018 2.04429 A26 1.87006 0.00097 0.00084 0.00162 0.00245 1.87251 A27 1.88158 -0.00060 -0.00218 0.00115 -0.00104 1.88055 A28 1.87995 -0.00035 -0.00198 0.00149 -0.00049 1.87946 A29 1.96351 0.00021 0.00190 -0.00128 0.00062 1.96413 A30 1.96350 0.00006 0.00177 -0.00108 0.00069 1.96419 A31 1.90143 -0.00033 -0.00068 -0.00160 -0.00227 1.89916 A32 1.90337 0.00012 -0.00121 0.00169 0.00048 1.90385 A33 1.93493 0.00039 0.00165 -0.00062 0.00103 1.93596 A34 1.93523 0.00038 0.00161 -0.00052 0.00110 1.93632 A35 1.89453 -0.00034 -0.00162 0.00045 -0.00118 1.89335 A36 1.89440 -0.00035 -0.00158 0.00036 -0.00122 1.89318 A37 1.90051 -0.00023 0.00100 -0.00131 -0.00031 1.90020 A38 2.01095 -0.00175 -0.00559 0.00150 -0.00386 2.00710 A39 2.05142 -0.00332 -0.00301 -0.00285 -0.00562 2.04581 A40 2.22077 0.00508 0.00810 0.00118 0.00951 2.23028 D1 0.07265 -0.00009 -0.00712 0.01337 0.00624 0.07889 D2 -3.06374 -0.00011 -0.00514 0.00967 0.00452 -3.05921 D3 2.28729 0.00003 -0.01039 0.02221 0.01181 2.29910 D4 -0.84909 0.00002 -0.00841 0.01851 0.01009 -0.83900 D5 -2.10802 0.00067 -0.02059 0.03656 0.01602 -2.09200 D6 1.03878 0.00065 -0.01861 0.03286 0.01430 1.05308 D7 -0.04804 0.00017 0.00610 -0.01171 -0.00561 -0.05364 D8 -3.10735 -0.00010 -0.00488 -0.00382 -0.00869 -3.11603 D9 -2.21047 -0.00117 0.01038 -0.02345 -0.01307 -2.22354 D10 1.01340 -0.00145 -0.00060 -0.01556 -0.01615 0.99726 D11 2.12849 -0.00069 0.02352 -0.03899 -0.01547 2.11303 D12 -0.93082 -0.00097 0.01255 -0.03110 -0.01854 -0.94936 D13 1.05625 -0.00089 -0.03196 0.00310 -0.02886 1.02738 D14 -2.09445 0.00034 -0.00456 -0.01538 -0.01994 -2.11439 D15 -2.96238 -0.00076 -0.03395 0.00890 -0.02504 -2.98743 D16 0.17010 0.00047 -0.00656 -0.00957 -0.01612 0.15398 D17 -0.92839 -0.00116 -0.03785 0.01053 -0.02732 -0.95571 D18 2.20409 0.00007 -0.01045 -0.00794 -0.01840 2.18570 D19 -0.07307 0.00002 0.00599 -0.00865 -0.00265 -0.07572 D20 3.11997 -0.00001 0.00201 -0.00379 -0.00178 3.11819 D21 3.06309 0.00003 0.00392 -0.00480 -0.00086 3.06223 D22 -0.02706 0.00001 -0.00006 0.00007 0.00001 -0.02705 D23 0.04983 -0.00004 -0.00383 0.00199 -0.00184 0.04800 D24 -3.08401 0.00014 -0.00227 0.00472 0.00245 -3.08156 D25 3.14041 -0.00003 0.00014 -0.00289 -0.00273 3.13767 D26 0.00656 0.00015 0.00170 -0.00015 0.00156 0.00812 D27 -0.02628 0.00015 0.00297 -0.00051 0.00247 -0.02382 D28 3.10104 0.00025 0.00504 0.00156 0.00660 3.10764 D29 3.10760 -0.00002 0.00141 -0.00321 -0.00179 3.10581 D30 -0.04826 0.00008 0.00349 -0.00114 0.00234 -0.04592 D31 0.02614 -0.00019 -0.00415 0.00563 0.00148 0.02763 D32 3.08682 0.00002 0.00668 -0.00222 0.00447 3.09128 D33 -3.10115 -0.00030 -0.00628 0.00362 -0.00266 -3.10381 D34 -0.04047 -0.00009 0.00455 -0.00423 0.00032 -0.04015 D35 -2.99297 0.00267 0.00840 0.02617 0.03454 -2.95842 D36 0.25059 -0.00305 -0.04384 0.00141 -0.04239 0.20820 D37 0.23057 0.00238 -0.00258 0.03407 0.03145 0.26202 D38 -2.80906 -0.00335 -0.05482 0.00931 -0.04549 -2.85455 D39 3.09397 0.00271 0.02956 0.00920 0.03882 3.13279 D40 0.05783 -0.00273 -0.02447 -0.01598 -0.04051 0.01732 D41 -3.13864 -0.00001 0.00073 -0.00073 0.00000 -3.13864 D42 -1.02129 0.00045 0.00224 -0.00070 0.00154 -1.01974 D43 1.02811 -0.00043 -0.00073 -0.00118 -0.00192 1.02619 D44 -3.13999 -0.00008 -0.00040 0.00023 -0.00017 -3.14017 D45 -1.05504 -0.00019 -0.00216 0.00147 -0.00069 -1.05573 D46 1.05820 0.00004 0.00133 -0.00097 0.00036 1.05856 D47 1.07833 -0.00008 0.00065 -0.00148 -0.00082 1.07751 D48 -3.11990 -0.00019 -0.00111 -0.00024 -0.00134 -3.12124 D49 -1.00666 0.00004 0.00238 -0.00267 -0.00029 -1.00695 D50 -1.07714 0.00014 -0.00128 0.00247 0.00119 -1.07595 D51 1.00782 0.00004 -0.00305 0.00371 0.00067 1.00849 D52 3.12106 0.00027 0.00044 0.00128 0.00172 3.12278 Item Value Threshold Converged? Maximum Force 0.005082 0.000450 NO RMS Force 0.001294 0.000300 NO Maximum Displacement 0.158767 0.001800 NO RMS Displacement 0.040886 0.001200 NO Predicted change in Energy=-6.230261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003534 -0.035352 -0.013433 2 6 0 -0.006686 -0.032853 1.464905 3 6 0 1.164746 0.020888 2.172409 4 6 0 2.384788 -0.018956 1.472756 5 6 0 2.457628 -0.055766 0.052831 6 6 0 1.315819 -0.081480 -0.690287 7 6 0 1.414457 -0.054260 -2.190646 8 8 0 2.451598 -0.275790 -2.784120 9 8 0 0.248415 0.267365 -2.740147 10 6 0 0.197542 0.343691 -4.198289 11 6 0 -1.216676 0.725802 -4.579667 12 1 0 -1.288331 0.790046 -5.670188 13 1 0 -1.932123 -0.023908 -4.228646 14 1 0 -1.486674 1.698058 -4.156644 15 1 0 0.932730 1.085744 -4.518819 16 1 0 0.488181 -0.633379 -4.592226 17 1 0 3.423551 -0.053807 -0.437458 18 1 0 3.312363 -0.033322 2.036202 19 1 0 1.159585 0.044356 3.254888 20 1 0 -0.970577 -0.078516 1.960085 21 7 0 -0.966291 -1.219313 -0.471443 22 8 0 -2.111000 -1.131642 -0.076568 23 8 0 -0.482849 -2.091967 -1.163416 24 1 0 -0.562222 0.844643 -0.369261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478343 0.000000 3 C 2.479101 1.369562 0.000000 4 C 2.813025 2.391527 1.406984 0.000000 5 C 2.462138 2.840302 2.483954 1.422268 0.000000 6 C 1.483560 2.529078 2.868506 2.413578 1.362576 7 C 2.598329 3.922136 4.370840 3.789894 2.474145 8 O 3.709743 4.914915 5.129442 4.265140 2.845477 9 O 2.755012 4.223467 5.003361 4.732296 3.575719 10 C 4.206795 5.679371 6.451780 6.089032 4.831105 11 C 4.785558 6.210997 7.194345 7.082163 5.964176 12 H 5.859255 7.295843 8.253212 8.072666 6.892064 13 H 4.635473 6.010317 7.110985 7.151345 6.132045 14 H 4.729759 6.065331 7.063982 7.044608 6.029353 15 H 4.736239 6.159442 6.779402 6.263211 4.952610 16 H 4.643789 6.106911 6.829794 6.384250 5.078279 17 H 3.453266 3.922492 3.452417 2.174663 1.083233 18 H 3.898228 3.367857 2.152615 1.085391 2.159823 19 H 3.470031 2.137800 1.082746 2.163591 3.456603 20 H 2.198137 1.084608 2.148154 3.391093 3.923101 21 N 1.593248 2.465355 3.615158 4.055921 3.654028 22 O 2.376394 2.830480 4.137237 4.883706 4.695382 23 O 2.404553 3.372648 4.278604 4.412497 3.777801 24 H 1.101425 2.107792 3.181364 3.581020 3.179370 6 7 8 9 10 6 C 0.000000 7 C 1.503844 0.000000 8 O 2.389955 1.215298 0.000000 9 O 2.337300 1.328552 2.269575 0.000000 10 C 3.706398 2.381151 2.732105 1.461024 0.000000 11 C 4.710893 3.638514 4.205165 2.395932 1.513761 12 H 5.686877 4.486104 4.842775 3.349615 2.138583 13 H 4.803376 3.918414 4.622458 2.656165 2.161371 14 H 4.799620 3.918205 4.614097 2.657796 2.161626 15 H 4.020800 2.636677 2.677670 2.074056 1.092651 16 H 4.026749 2.638363 2.692977 2.073409 1.092851 17 H 2.123022 2.666481 2.549664 3.935355 4.970813 18 H 3.379682 4.633436 4.902572 5.682579 6.979479 19 H 3.950272 5.452386 6.183963 6.067982 7.520969 20 H 3.500298 4.787227 5.853006 4.868035 6.282383 21 N 2.559410 3.159266 4.233281 2.971992 4.205575 22 O 3.636286 4.249579 5.374069 3.823442 4.949197 23 O 2.738817 2.967697 3.812632 2.930406 3.950420 24 H 2.118442 2.834207 4.021197 2.571280 3.935689 11 12 13 14 15 11 C 0.000000 12 H 1.094759 0.000000 13 H 1.094142 1.776242 0.000000 14 H 1.094134 1.776131 1.780106 0.000000 15 H 2.180186 2.519166 3.085922 2.521828 0.000000 16 H 2.180382 2.518756 2.522205 3.086322 1.777188 17 H 6.268763 7.091923 6.561802 6.404036 4.915310 18 H 8.053458 9.012922 8.170254 8.023701 7.062809 19 H 8.215305 9.284682 8.097320 8.041656 7.846431 20 H 6.593622 7.686120 6.263222 6.390380 6.852320 21 N 4.552326 5.582847 4.059359 4.728907 5.029992 22 O 4.952556 5.971453 4.301025 5.004399 5.823632 23 O 4.488774 5.409787 3.971511 4.932684 4.833265 24 H 4.262623 5.350705 4.186390 3.990890 4.417222 16 17 18 19 20 16 H 0.000000 17 H 5.120000 0.000000 18 H 7.229947 2.476243 0.000000 19 H 7.904891 4.332274 2.475011 0.000000 20 H 6.735624 5.005715 4.283854 2.495837 0.000000 21 N 4.409043 4.542055 5.099190 4.472332 2.685845 22 O 5.234040 5.650064 5.923088 4.814384 2.560780 23 O 3.850600 4.465543 5.373939 5.175218 3.748083 24 H 4.595795 4.086349 4.644296 4.091398 2.538667 21 22 23 24 21 N 0.000000 22 O 1.214072 0.000000 23 O 1.214112 2.180444 0.000000 24 H 2.105618 2.527861 3.043134 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941531 0.558014 -0.455794 2 6 0 2.376614 0.843701 -0.666547 3 6 0 3.316348 -0.146406 -0.555690 4 6 0 2.908371 -1.429123 -0.146058 5 6 0 1.548443 -1.761275 0.105173 6 6 0 0.578086 -0.813077 -0.021087 7 6 0 -0.860099 -1.201031 0.185457 8 8 0 -1.188678 -2.244634 0.714492 9 8 0 -1.679142 -0.278912 -0.308420 10 6 0 -3.113610 -0.528990 -0.188615 11 6 0 -3.829340 0.646000 -0.819962 12 1 0 -4.910187 0.489107 -0.744787 13 1 0 -3.577702 1.578689 -0.306234 14 1 0 -3.565735 0.742179 -1.877502 15 1 0 -3.330600 -1.472681 -0.694825 16 1 0 -3.343992 -0.638000 0.874101 17 1 0 1.284223 -2.772937 0.388231 18 1 0 3.660763 -2.198376 -0.003833 19 1 0 4.364570 0.060122 -0.731517 20 1 0 2.649987 1.865217 -0.907686 21 7 0 0.392272 1.678257 0.535068 22 8 0 0.516421 2.819162 0.138967 23 8 0 -0.094703 1.303139 1.582068 24 1 0 0.393515 0.801958 -1.379540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0324756 0.5506895 0.4074909 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.5107779755 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+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= 24. 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= 230 RedAO= T EigKep= 5.99D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556312/Gau-5870.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000561 0.000245 -0.001017 Ang= -0.14 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999955 -0.005414 0.002736 -0.007225 Ang= -1.08 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= 11796867. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 1980 1294. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1868 406. Error on total polarization charges = 0.00541 SCF Done: E(RB3LYP) = -704.299022557 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0093 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 -0.003175217 -0.005467052 -0.000891702 2 6 0.000953774 0.000890784 0.001071935 3 6 -0.000909336 0.000224607 0.000112761 4 6 0.000505862 -0.000098102 -0.002039250 5 6 0.001572424 0.000512897 0.002759834 6 6 -0.000311629 0.000888854 -0.000637545 7 6 0.002084809 0.000031962 -0.003903470 8 8 -0.001990220 0.000021042 0.002633337 9 8 -0.000473222 -0.000069333 0.001923525 10 6 -0.000556169 0.000067475 -0.000997188 11 6 0.000161622 -0.000038660 0.000182746 12 1 -0.000051019 0.000009610 0.000164220 13 1 -0.000122898 -0.000013189 -0.000195885 14 1 -0.000108956 0.000111662 -0.000182007 15 1 0.000345380 -0.000023008 -0.000101059 16 1 0.000280698 -0.000048463 -0.000083045 17 1 0.000244316 -0.000208784 -0.000527664 18 1 0.000449809 0.000043244 0.000204584 19 1 -0.000067546 0.000047733 0.000471931 20 1 -0.000514942 -0.000446392 -0.000018221 21 7 -0.000304564 0.002276740 -0.001100348 22 8 0.000236214 0.000234089 0.000775921 23 8 0.000893721 -0.000258479 0.000328919 24 1 0.000857091 0.001310763 0.000047672 ------------------------------------------------------------------- Cartesian Forces: Max 0.005467052 RMS 0.001228514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002988354 RMS 0.000577702 Search for a local minimum. Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 1 5 4 6 DE= -6.15D-04 DEPred=-6.23D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 8.4090D-02 5.6785D-01 Trust test= 9.86D-01 RLast= 1.89D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00556 0.00604 0.00695 0.00809 Eigenvalues --- 0.01370 0.01658 0.01905 0.01927 0.02034 Eigenvalues --- 0.02203 0.02244 0.02639 0.03296 0.05373 Eigenvalues --- 0.05515 0.05630 0.05693 0.05889 0.05925 Eigenvalues --- 0.07225 0.07439 0.11186 0.12923 0.13519 Eigenvalues --- 0.15978 0.15999 0.16000 0.16000 0.16011 Eigenvalues --- 0.16023 0.16124 0.18656 0.20392 0.21977 Eigenvalues --- 0.22001 0.22960 0.24898 0.24933 0.24996 Eigenvalues --- 0.25014 0.25985 0.28834 0.31255 0.32918 Eigenvalues --- 0.33204 0.33653 0.34289 0.34330 0.34339 Eigenvalues --- 0.34452 0.34469 0.34634 0.35092 0.35191 Eigenvalues --- 0.35267 0.35399 0.35747 0.41845 0.42589 Eigenvalues --- 0.48324 0.50900 0.60371 0.98732 1.00026 Eigenvalues --- 1.01674 RFO step: Lambda=-4.01948705D-04 EMin= 2.41294983D-03 Quartic linear search produced a step of 0.23856. Iteration 1 RMS(Cart)= 0.02453564 RMS(Int)= 0.00039118 Iteration 2 RMS(Cart)= 0.00057799 RMS(Int)= 0.00010125 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00010125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79366 0.00101 0.00155 0.00620 0.00781 2.80148 R2 2.80352 0.00082 0.00199 0.00612 0.00818 2.81170 R3 3.01080 -0.00218 -0.01551 -0.03733 -0.05284 2.95796 R4 2.08139 0.00060 0.00062 0.00354 0.00416 2.08555 R5 2.58810 0.00014 0.00019 -0.00005 0.00013 2.58823 R6 2.04961 0.00047 -0.00001 0.00134 0.00133 2.05095 R7 2.65882 0.00131 -0.00054 0.00266 0.00206 2.66087 R8 2.04609 0.00047 -0.00005 0.00139 0.00134 2.04743 R9 2.68770 -0.00120 0.00154 -0.00176 -0.00028 2.68742 R10 2.05109 0.00049 -0.00006 0.00145 0.00139 2.05248 R11 2.57490 0.00192 -0.00121 0.00303 0.00183 2.57672 R12 2.04701 0.00046 0.00000 0.00126 0.00126 2.04828 R13 2.84185 0.00053 -0.00194 0.00043 -0.00151 2.84034 R14 2.29658 -0.00299 0.00069 -0.00295 -0.00226 2.29432 R15 2.51060 0.00017 0.00051 0.00044 0.00095 2.51155 R16 2.76093 0.00122 -0.00291 0.00036 -0.00255 2.75839 R17 2.86059 0.00014 0.00126 0.00126 0.00252 2.86311 R18 2.06481 0.00024 0.00004 0.00096 0.00101 2.06582 R19 2.06519 0.00015 0.00006 0.00067 0.00073 2.06592 R20 2.06880 -0.00016 -0.00014 -0.00071 -0.00086 2.06794 R21 2.06763 0.00003 0.00003 0.00015 0.00018 2.06781 R22 2.06761 0.00005 0.00004 0.00021 0.00025 2.06786 R23 2.29426 0.00005 0.00195 0.00262 0.00456 2.29883 R24 2.29434 0.00036 0.00235 0.00372 0.00607 2.30041 A1 2.04675 -0.00054 -0.00053 -0.00358 -0.00445 2.04230 A2 1.86235 0.00053 0.00248 0.01556 0.01798 1.88033 A3 1.89719 -0.00006 -0.00590 -0.01702 -0.02346 1.87373 A4 1.96398 0.00047 0.00081 0.01068 0.01143 1.97541 A5 1.90556 -0.00046 -0.00215 -0.01903 -0.02170 1.88386 A6 1.76637 0.00015 0.00622 0.01574 0.02226 1.78863 A7 2.11161 0.00016 0.00009 0.00060 0.00078 2.11238 A8 2.04696 -0.00035 -0.00040 -0.00284 -0.00330 2.04366 A9 2.12461 0.00019 0.00032 0.00226 0.00252 2.12713 A10 2.07566 0.00017 -0.00015 0.00032 0.00014 2.07581 A11 2.10975 -0.00015 -0.00025 -0.00110 -0.00135 2.10840 A12 2.09659 -0.00001 0.00032 0.00062 0.00094 2.09753 A13 2.14313 0.00010 0.00021 0.00082 0.00097 2.14409 A14 2.07520 0.00001 0.00059 0.00071 0.00133 2.07652 A15 2.06480 -0.00011 -0.00080 -0.00156 -0.00233 2.06247 A16 2.09677 -0.00007 0.00035 0.00017 0.00052 2.09728 A17 2.09150 0.00041 -0.00202 0.00053 -0.00150 2.09000 A18 2.09487 -0.00034 0.00167 -0.00065 0.00102 2.09589 A19 2.08957 0.00019 -0.00024 0.00070 0.00056 2.09013 A20 2.10941 -0.00004 -0.00035 -0.00115 -0.00157 2.10784 A21 2.08152 -0.00015 0.00033 0.00059 0.00086 2.08237 A22 2.14109 -0.00157 0.00012 -0.00591 -0.00581 2.13528 A23 1.93849 0.00002 -0.00007 0.00018 0.00008 1.93857 A24 2.20330 0.00156 -0.00012 0.00593 0.00578 2.20908 A25 2.04429 -0.00062 0.00164 -0.00158 0.00006 2.04435 A26 1.87251 0.00035 0.00020 0.00220 0.00240 1.87491 A27 1.88055 -0.00018 0.00077 0.00074 0.00151 1.88206 A28 1.87946 -0.00017 0.00081 0.00086 0.00167 1.88113 A29 1.96413 0.00008 -0.00074 -0.00018 -0.00092 1.96321 A30 1.96419 0.00008 -0.00066 -0.00018 -0.00084 1.96335 A31 1.89916 -0.00018 -0.00022 -0.00324 -0.00347 1.89569 A32 1.90385 -0.00003 0.00068 -0.00063 0.00005 1.90389 A33 1.93596 0.00020 -0.00052 0.00105 0.00053 1.93649 A34 1.93632 0.00022 -0.00049 0.00132 0.00083 1.93715 A35 1.89335 -0.00016 0.00048 -0.00113 -0.00065 1.89270 A36 1.89318 -0.00016 0.00044 -0.00106 -0.00061 1.89257 A37 1.90020 -0.00009 -0.00054 0.00034 -0.00020 1.90000 A38 2.00710 -0.00042 0.00168 0.00317 0.00474 2.01183 A39 2.04581 -0.00057 0.00006 -0.00079 -0.00084 2.04496 A40 2.23028 0.00099 -0.00150 -0.00238 -0.00400 2.22629 D1 0.07889 -0.00035 0.00481 0.01728 0.02220 0.10109 D2 -3.05921 -0.00030 0.00347 0.01248 0.01604 -3.04317 D3 2.29910 0.00035 0.00766 0.04271 0.05046 2.34956 D4 -0.83900 0.00039 0.00632 0.03790 0.04430 -0.79470 D5 -2.09200 0.00074 0.01342 0.06045 0.07363 -2.01837 D6 1.05308 0.00078 0.01208 0.05565 0.06747 1.12055 D7 -0.05364 0.00036 -0.00418 -0.01328 -0.01755 -0.07120 D8 -3.11603 0.00026 0.00020 -0.01545 -0.01533 -3.13136 D9 -2.22354 -0.00036 -0.00795 -0.04190 -0.04988 -2.27342 D10 0.99726 -0.00046 -0.00357 -0.04407 -0.04766 0.94960 D11 2.11303 -0.00052 -0.01465 -0.05557 -0.07007 2.04296 D12 -0.94936 -0.00062 -0.01027 -0.05774 -0.06784 -1.01720 D13 1.02738 -0.00036 0.00800 -0.00583 0.00210 1.02948 D14 -2.11439 0.00046 -0.00263 0.01930 0.01659 -2.09781 D15 -2.98743 -0.00029 0.00985 0.00971 0.01968 -2.96775 D16 0.15398 0.00053 -0.00079 0.03484 0.03417 0.18815 D17 -0.95571 -0.00054 0.01112 0.00096 0.01204 -0.94367 D18 2.18570 0.00028 0.00048 0.02609 0.02654 2.21224 D19 -0.07572 0.00013 -0.00342 -0.01082 -0.01433 -0.09005 D20 3.11819 0.00006 -0.00136 -0.00752 -0.00895 3.10925 D21 3.06223 0.00008 -0.00203 -0.00581 -0.00789 3.05433 D22 -0.02705 0.00002 0.00003 -0.00251 -0.00250 -0.02955 D23 0.04800 0.00006 0.00134 -0.00011 0.00119 0.04919 D24 -3.08156 -0.00002 0.00164 0.00290 0.00456 -3.07701 D25 3.13767 0.00012 -0.00072 -0.00344 -0.00423 3.13344 D26 0.00812 0.00004 -0.00042 -0.00043 -0.00087 0.00725 D27 -0.02382 -0.00004 -0.00080 0.00399 0.00323 -0.02059 D28 3.10764 -0.00001 -0.00078 0.00912 0.00840 3.11604 D29 3.10581 0.00005 -0.00109 0.00101 -0.00009 3.10572 D30 -0.04592 0.00007 -0.00107 0.00614 0.00509 -0.04083 D31 0.02763 -0.00016 0.00229 0.00328 0.00564 0.03327 D32 3.09128 -0.00006 -0.00204 0.00533 0.00334 3.09463 D33 -3.10381 -0.00019 0.00229 -0.00187 0.00047 -3.10334 D34 -0.04015 -0.00009 -0.00204 0.00019 -0.00183 -0.04198 D35 -2.95842 0.00031 0.00433 0.02539 0.02970 -2.92872 D36 0.20820 -0.00003 0.01031 0.01690 0.02721 0.23541 D37 0.26202 0.00020 0.00870 0.02322 0.03193 0.29394 D38 -2.85455 -0.00014 0.01469 0.01473 0.02943 -2.82512 D39 3.13279 0.00019 -0.00451 0.00531 0.00081 3.13360 D40 0.01732 -0.00011 0.00174 -0.00333 -0.00160 0.01571 D41 -3.13864 0.00001 -0.00034 0.00095 0.00061 -3.13803 D42 -1.01974 0.00021 -0.00067 0.00240 0.00173 -1.01802 D43 1.02619 -0.00019 -0.00012 -0.00056 -0.00068 1.02551 D44 -3.14017 -0.00000 0.00014 0.00011 0.00025 -3.13991 D45 -1.05573 -0.00009 0.00084 -0.00104 -0.00020 -1.05593 D46 1.05856 0.00008 -0.00053 0.00100 0.00047 1.05903 D47 1.07751 -0.00005 -0.00050 -0.00211 -0.00261 1.07490 D48 -3.12124 -0.00015 0.00020 -0.00326 -0.00306 -3.12430 D49 -1.00695 0.00003 -0.00118 -0.00122 -0.00239 -1.00934 D50 -1.07595 0.00006 0.00088 0.00247 0.00335 -1.07260 D51 1.00849 -0.00003 0.00158 0.00132 0.00290 1.01139 D52 3.12278 0.00015 0.00020 0.00337 0.00357 3.12634 Item Value Threshold Converged? Maximum Force 0.002988 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.118550 0.001800 NO RMS Displacement 0.024486 0.001200 NO Predicted change in Energy=-2.437010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007720 -0.058988 -0.010666 2 6 0 -0.004772 -0.067545 1.471784 3 6 0 1.166863 0.017560 2.175998 4 6 0 2.386800 0.003535 1.472986 5 6 0 2.458508 -0.036872 0.053250 6 6 0 1.316055 -0.088252 -0.689319 7 6 0 1.411842 -0.068850 -2.189184 8 8 0 2.446915 -0.307711 -2.777067 9 8 0 0.247895 0.263292 -2.738086 10 6 0 0.194674 0.332559 -4.195147 11 6 0 -1.216052 0.729840 -4.579240 12 1 0 -1.286975 0.788314 -5.669678 13 1 0 -1.940991 -0.008965 -4.224296 14 1 0 -1.474984 1.708013 -4.162653 15 1 0 0.938704 1.063303 -4.522989 16 1 0 0.473860 -0.649320 -4.586475 17 1 0 3.425049 -0.022014 -0.437078 18 1 0 3.317146 0.009694 2.033423 19 1 0 1.162681 0.041010 3.259192 20 1 0 -0.967404 -0.141251 1.967580 21 7 0 -0.972218 -1.193917 -0.492114 22 8 0 -2.122157 -1.096004 -0.107541 23 8 0 -0.494197 -2.072272 -1.186278 24 1 0 -0.535086 0.855124 -0.333585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482478 0.000000 3 C 2.483345 1.369630 0.000000 4 C 2.817598 2.392628 1.408073 0.000000 5 C 2.467156 2.842697 2.485431 1.422120 0.000000 6 C 1.487887 2.532860 2.871149 2.414639 1.363542 7 C 2.600230 3.925492 4.372905 3.790418 2.474883 8 O 3.706761 4.911332 5.126128 4.261859 2.843270 9 O 2.758265 4.230402 5.005308 4.730276 3.573299 10 C 4.207631 5.684538 6.452585 6.086165 4.828075 11 C 4.791053 6.222372 7.198532 7.080784 5.962399 12 H 5.863346 7.305958 8.256513 8.070325 6.889229 13 H 4.636239 6.016453 7.114999 7.154645 6.136267 14 H 4.744908 6.087776 7.072162 7.041239 6.024187 15 H 4.745136 6.173027 6.783955 6.258738 4.945923 16 H 4.638797 6.104920 6.830521 6.387693 5.083401 17 H 3.459350 3.925494 3.453859 2.174157 1.083903 18 H 3.903556 3.369947 2.155019 1.086127 2.158822 19 H 3.474450 2.137652 1.083456 2.165734 3.458799 20 H 2.200277 1.085314 2.150292 3.393563 3.925867 21 N 1.565283 2.462023 3.627969 4.071671 3.661428 22 O 2.357038 2.834663 4.155986 4.902830 4.704264 23 O 2.381604 3.365080 4.293182 4.436305 3.794436 24 H 1.103626 2.095688 3.145814 3.539253 3.147523 6 7 8 9 10 6 C 0.000000 7 C 1.503046 0.000000 8 O 2.384470 1.214099 0.000000 9 O 2.337091 1.329054 2.272279 0.000000 10 C 3.704781 2.380444 2.737423 1.459677 0.000000 11 C 4.712995 3.640893 4.212086 2.398053 1.515093 12 H 5.687539 4.486890 4.848752 3.350478 2.139448 13 H 4.807358 3.922595 4.630058 2.659730 2.162996 14 H 4.804219 3.922447 4.622151 2.661752 2.163489 15 H 4.020633 2.636716 2.683770 2.074394 1.093183 16 H 4.026402 2.638893 2.698814 2.073755 1.093237 17 H 2.125057 2.669283 2.552238 3.933236 4.968312 18 H 3.380427 4.633224 4.898864 5.679077 6.974895 19 H 3.953602 5.455176 6.181204 6.070715 7.522579 20 H 3.503728 4.790067 5.847817 4.876874 6.289207 21 N 2.549035 3.135214 4.206762 2.942197 4.171836 22 O 3.629784 4.228171 5.350158 3.792703 4.910908 23 O 2.731358 2.941514 3.780797 2.900632 3.912933 24 H 2.107896 2.843854 4.026800 2.597105 3.964503 11 12 13 14 15 11 C 0.000000 12 H 1.094305 0.000000 13 H 1.094237 1.775534 0.000000 14 H 1.094264 1.775476 1.780162 0.000000 15 H 2.181132 2.518762 3.087332 2.524160 0.000000 16 H 2.181269 2.518066 2.524427 3.087820 1.775722 17 H 6.265988 7.088011 6.567920 6.393999 4.904537 18 H 8.049584 9.007882 8.173579 8.014996 7.053624 19 H 8.220332 9.288917 8.101719 8.051084 7.852234 20 H 6.609196 7.700255 6.269346 6.423175 6.871076 21 N 4.523814 5.552971 4.033834 4.706042 4.999462 22 O 4.914348 5.931741 4.261706 4.972452 5.790307 23 O 4.459270 5.377018 3.947150 4.910326 4.797777 24 H 4.301744 5.389220 4.226210 4.033931 4.445953 16 17 18 19 20 16 H 0.000000 17 H 5.130353 0.000000 18 H 7.234751 2.473060 0.000000 19 H 7.906042 4.334131 2.478953 0.000000 20 H 6.729860 5.009017 4.287714 2.497747 0.000000 21 N 4.376245 4.551081 5.121099 4.489446 2.675485 22 O 5.196121 5.659818 5.949143 4.839199 2.559518 23 O 3.810939 4.486128 5.406236 5.193592 3.728216 24 H 4.622596 4.057432 4.599692 4.056259 2.544606 21 22 23 24 21 N 0.000000 22 O 1.216488 0.000000 23 O 1.217323 2.183352 0.000000 24 H 2.101138 2.525230 3.049328 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.946394 0.575916 -0.428024 2 6 0 2.386353 0.870329 -0.621874 3 6 0 3.326685 -0.122458 -0.544173 4 6 0 2.920911 -1.417160 -0.167659 5 6 0 1.562877 -1.758060 0.081250 6 6 0 0.588998 -0.808811 -0.017406 7 6 0 -0.846523 -1.203062 0.189944 8 8 0 -1.162876 -2.244687 0.727507 9 8 0 -1.670419 -0.288081 -0.310445 10 6 0 -3.102322 -0.544470 -0.189717 11 6 0 -3.827583 0.621768 -0.829554 12 1 0 -4.906780 0.457796 -0.752415 13 1 0 -3.582926 1.560250 -0.322851 14 1 0 -3.566169 0.712740 -1.888233 15 1 0 -3.315676 -1.493722 -0.688164 16 1 0 -3.334336 -0.648741 0.873516 17 1 0 1.303831 -2.776878 0.345351 18 1 0 3.674103 -2.190311 -0.046790 19 1 0 4.374839 0.091458 -0.715899 20 1 0 2.656665 1.900831 -0.829011 21 7 0 0.359569 1.671605 0.523404 22 8 0 0.464884 2.816066 0.124703 23 8 0 -0.130394 1.293114 1.571524 24 1 0 0.435171 0.790076 -1.382370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0374338 0.5518979 0.4079606 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 907.3898440034 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+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= 24. 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= 230 RedAO= T EigKep= 6.00D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556312/Gau-5870.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999990 -0.000712 0.001272 -0.004152 Ang= -0.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 11773083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1970. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1970 1403. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1970. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1957 1505. Error on total polarization charges = 0.00542 SCF Done: E(RB3LYP) = -704.299288703 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0093 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 0.001216774 -0.001202435 0.001204208 2 6 0.000358040 0.000350956 0.000154636 3 6 -0.000862903 0.000072114 -0.000251204 4 6 0.000308210 -0.000079235 -0.001957809 5 6 0.001007077 0.000372621 0.002653553 6 6 -0.001170822 0.000259909 0.000507751 7 6 0.000993155 0.000056832 -0.002713545 8 8 -0.001168072 0.000076005 0.000838388 9 8 0.000399016 0.000078221 0.002050058 10 6 -0.000613824 0.000260705 -0.002364477 11 6 0.000571751 -0.000174973 0.000772902 12 1 0.000038840 0.000000091 -0.000125739 13 1 -0.000019235 -0.000004011 -0.000137614 14 1 -0.000000737 0.000023176 -0.000133004 15 1 0.000074557 -0.000045629 0.000164839 16 1 0.000057486 -0.000015517 0.000191345 17 1 -0.000304793 -0.000041352 -0.000480542 18 1 -0.000105957 0.000135256 0.000167380 19 1 0.000037428 0.000002012 -0.000028444 20 1 -0.000002041 -0.000150158 -0.000063625 21 7 -0.001549201 -0.001107126 -0.001132969 22 8 0.000917566 -0.000226125 -0.000158204 23 8 -0.000583055 0.000511818 0.000930057 24 1 0.000400742 0.000846844 -0.000087940 ------------------------------------------------------------------- Cartesian Forces: Max 0.002713545 RMS 0.000831628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001624211 RMS 0.000431921 Search for a local minimum. Step number 7 out of a maximum of 126 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 2 3 1 5 4 6 7 DE= -2.66D-04 DEPred=-2.44D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 1.4142D-01 6.1512D-01 Trust test= 1.09D+00 RLast= 2.05D-01 DXMaxT set to 1.41D-01 ITU= 1 1 -1 0 -1 -1 0 Eigenvalues --- 0.00237 0.00437 0.00604 0.00695 0.00896 Eigenvalues --- 0.01404 0.01660 0.01905 0.01924 0.02047 Eigenvalues --- 0.02202 0.02244 0.02638 0.03195 0.05352 Eigenvalues --- 0.05575 0.05602 0.05666 0.05883 0.05924 Eigenvalues --- 0.07009 0.07475 0.11192 0.13530 0.15136 Eigenvalues --- 0.15888 0.15976 0.15999 0.16000 0.16001 Eigenvalues --- 0.16083 0.16091 0.18819 0.20710 0.21966 Eigenvalues --- 0.22006 0.22972 0.24490 0.24925 0.24999 Eigenvalues --- 0.25038 0.25989 0.28599 0.31212 0.33063 Eigenvalues --- 0.33478 0.33857 0.34291 0.34330 0.34339 Eigenvalues --- 0.34449 0.34471 0.34651 0.34931 0.35144 Eigenvalues --- 0.35273 0.35393 0.37760 0.42293 0.43496 Eigenvalues --- 0.48219 0.51365 0.61102 0.98926 1.00998 Eigenvalues --- 1.01679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.48475689D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.53279 -0.53279 Iteration 1 RMS(Cart)= 0.03176949 RMS(Int)= 0.00029646 Iteration 2 RMS(Cart)= 0.00042800 RMS(Int)= 0.00006552 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80148 -0.00039 0.00416 -0.00338 0.00083 2.80230 R2 2.81170 -0.00005 0.00436 -0.00244 0.00196 2.81366 R3 2.95796 0.00146 -0.02816 0.01945 -0.00871 2.94925 R4 2.08555 0.00053 0.00222 0.00056 0.00277 2.08832 R5 2.58823 -0.00070 0.00007 -0.00133 -0.00127 2.58696 R6 2.05095 -0.00002 0.00071 -0.00034 0.00037 2.05132 R7 2.66087 0.00035 0.00110 0.00037 0.00142 2.66229 R8 2.04743 -0.00003 0.00071 -0.00040 0.00032 2.04775 R9 2.68742 -0.00158 -0.00015 -0.00327 -0.00346 2.68395 R10 2.05248 -0.00000 0.00074 -0.00034 0.00040 2.05288 R11 2.57672 0.00084 0.00097 0.00105 0.00203 2.57875 R12 2.04828 -0.00006 0.00067 -0.00039 0.00028 2.04856 R13 2.84034 0.00147 -0.00080 0.00445 0.00365 2.84400 R14 2.29432 -0.00142 -0.00121 -0.00069 -0.00190 2.29241 R15 2.51155 -0.00058 0.00051 -0.00094 -0.00044 2.51111 R16 2.75839 0.00162 -0.00136 0.00502 0.00367 2.76206 R17 2.86311 -0.00068 0.00134 -0.00240 -0.00106 2.86206 R18 2.06582 -0.00003 0.00054 -0.00037 0.00017 2.06598 R19 2.06592 -0.00004 0.00039 -0.00035 0.00004 2.06596 R20 2.06794 0.00012 -0.00046 0.00057 0.00011 2.06805 R21 2.06781 -0.00003 0.00010 -0.00014 -0.00004 2.06777 R22 2.06786 -0.00003 0.00013 -0.00014 -0.00001 2.06785 R23 2.29883 -0.00094 0.00243 -0.00186 0.00057 2.29940 R24 2.30041 -0.00112 0.00323 -0.00239 0.00084 2.30125 A1 2.04230 0.00009 -0.00237 0.00256 -0.00004 2.04226 A2 1.88033 -0.00040 0.00958 -0.00404 0.00546 1.88579 A3 1.87373 -0.00004 -0.01250 0.00238 -0.01046 1.86327 A4 1.97541 0.00066 0.00609 0.00252 0.00854 1.98395 A5 1.88386 -0.00050 -0.01156 -0.00102 -0.01290 1.87096 A6 1.78863 0.00018 0.01186 -0.00303 0.00904 1.79767 A7 2.11238 -0.00008 0.00041 -0.00131 -0.00083 2.11155 A8 2.04366 -0.00003 -0.00176 0.00099 -0.00081 2.04286 A9 2.12713 0.00010 0.00134 0.00032 0.00162 2.12875 A10 2.07581 0.00017 0.00008 0.00038 0.00044 2.07624 A11 2.10840 -0.00005 -0.00072 0.00035 -0.00036 2.10805 A12 2.09753 -0.00011 0.00050 -0.00061 -0.00010 2.09742 A13 2.14409 0.00008 0.00051 0.00011 0.00058 2.14467 A14 2.07652 -0.00025 0.00071 -0.00169 -0.00096 2.07556 A15 2.06247 0.00017 -0.00124 0.00162 0.00040 2.06287 A16 2.09728 0.00003 0.00028 0.00002 0.00030 2.09758 A17 2.09000 0.00057 -0.00080 0.00373 0.00293 2.09293 A18 2.09589 -0.00059 0.00054 -0.00378 -0.00324 2.09265 A19 2.09013 -0.00027 0.00030 -0.00152 -0.00115 2.08898 A20 2.10784 0.00079 -0.00084 0.00329 0.00238 2.11022 A21 2.08237 -0.00053 0.00046 -0.00251 -0.00212 2.08026 A22 2.13528 -0.00034 -0.00310 -0.00016 -0.00328 2.13200 A23 1.93857 0.00026 0.00004 0.00074 0.00076 1.93933 A24 2.20908 0.00007 0.00308 -0.00034 0.00272 2.21180 A25 2.04435 -0.00067 0.00003 -0.00226 -0.00223 2.04212 A26 1.87491 0.00003 0.00128 -0.00050 0.00077 1.87569 A27 1.88206 -0.00012 0.00081 -0.00211 -0.00131 1.88075 A28 1.88113 -0.00014 0.00089 -0.00200 -0.00111 1.88003 A29 1.96321 0.00010 -0.00049 0.00138 0.00089 1.96410 A30 1.96335 0.00014 -0.00045 0.00169 0.00124 1.96459 A31 1.89569 -0.00003 -0.00185 0.00118 -0.00067 1.89501 A32 1.90389 -0.00013 0.00003 -0.00110 -0.00107 1.90282 A33 1.93649 0.00011 0.00028 0.00087 0.00115 1.93763 A34 1.93715 0.00010 0.00044 0.00059 0.00103 1.93818 A35 1.89270 -0.00004 -0.00035 -0.00053 -0.00088 1.89182 A36 1.89257 -0.00004 -0.00033 -0.00064 -0.00097 1.89161 A37 1.90000 -0.00001 -0.00011 0.00076 0.00065 1.90065 A38 2.01183 -0.00010 0.00252 -0.00233 0.00017 2.01200 A39 2.04496 0.00032 -0.00045 0.00034 -0.00013 2.04483 A40 2.22629 -0.00023 -0.00213 0.00202 -0.00013 2.22616 D1 0.10109 -0.00021 0.01183 -0.00246 0.00943 0.11052 D2 -3.04317 -0.00024 0.00855 -0.00269 0.00591 -3.03726 D3 2.34956 0.00041 0.02689 -0.00055 0.02639 2.37595 D4 -0.79470 0.00038 0.02360 -0.00078 0.02287 -0.77183 D5 -2.01837 0.00042 0.03923 -0.00473 0.03437 -1.98401 D6 1.12055 0.00039 0.03595 -0.00496 0.03085 1.15140 D7 -0.07120 0.00017 -0.00935 0.00146 -0.00796 -0.07916 D8 -3.13136 0.00029 -0.00817 0.01228 0.00406 -3.12730 D9 -2.27342 0.00005 -0.02658 0.00259 -0.02402 -2.29745 D10 0.94960 0.00017 -0.02539 0.01341 -0.01200 0.93759 D11 2.04296 -0.00022 -0.03733 0.00553 -0.03167 2.01129 D12 -1.01720 -0.00011 -0.03615 0.01635 -0.01965 -1.03686 D13 1.02948 -0.00028 0.00112 0.01032 0.01136 1.04084 D14 -2.09781 0.00011 0.00884 0.00805 0.01681 -2.08099 D15 -2.96775 0.00002 0.01048 0.01236 0.02293 -2.94483 D16 0.18815 0.00041 0.01820 0.01009 0.02838 0.21653 D17 -0.94367 -0.00016 0.00642 0.01053 0.01694 -0.92673 D18 2.21224 0.00023 0.01414 0.00826 0.02239 2.23462 D19 -0.09005 0.00014 -0.00764 0.00275 -0.00494 -0.09499 D20 3.10925 0.00003 -0.00477 0.00032 -0.00449 3.10476 D21 3.05433 0.00017 -0.00420 0.00299 -0.00124 3.05310 D22 -0.02955 0.00006 -0.00133 0.00056 -0.00079 -0.03034 D23 0.04919 -0.00001 0.00064 -0.00189 -0.00128 0.04791 D24 -3.07701 -0.00012 0.00243 -0.00496 -0.00252 -3.07952 D25 3.13344 0.00010 -0.00225 0.00056 -0.00174 3.13171 D26 0.00725 -0.00001 -0.00046 -0.00251 -0.00298 0.00427 D27 -0.02059 -0.00002 0.00172 0.00095 0.00270 -0.01790 D28 3.11604 -0.00007 0.00448 -0.00428 0.00023 3.11627 D29 3.10572 0.00008 -0.00005 0.00397 0.00392 3.10964 D30 -0.04083 0.00003 0.00271 -0.00127 0.00145 -0.03938 D31 0.03327 -0.00006 0.00301 -0.00083 0.00222 0.03549 D32 3.09463 -0.00011 0.00178 -0.01122 -0.00938 3.08524 D33 -3.10334 -0.00001 0.00025 0.00440 0.00466 -3.09868 D34 -0.04198 -0.00006 -0.00098 -0.00599 -0.00694 -0.04892 D35 -2.92872 0.00016 0.01583 0.03294 0.04876 -2.87996 D36 0.23541 0.00030 0.01450 0.02190 0.03641 0.27182 D37 0.29394 0.00026 0.01701 0.04367 0.06067 0.35462 D38 -2.82512 0.00040 0.01568 0.03263 0.04833 -2.77679 D39 3.13360 -0.00009 0.00043 0.00479 0.00524 3.13884 D40 0.01571 0.00007 -0.00085 -0.00683 -0.00770 0.00801 D41 -3.13803 0.00005 0.00032 0.00504 0.00536 -3.13267 D42 -1.01802 0.00012 0.00092 0.00520 0.00612 -1.01189 D43 1.02551 -0.00006 -0.00036 0.00443 0.00407 1.02957 D44 -3.13991 -0.00001 0.00013 -0.00060 -0.00047 -3.14038 D45 -1.05593 -0.00007 -0.00010 -0.00143 -0.00154 -1.05746 D46 1.05903 0.00007 0.00025 0.00052 0.00077 1.05981 D47 1.07490 0.00006 -0.00139 0.00151 0.00012 1.07503 D48 -3.12430 0.00000 -0.00163 0.00069 -0.00094 -3.12524 D49 -1.00934 0.00014 -0.00127 0.00264 0.00137 -1.00797 D50 -1.07260 -0.00007 0.00178 -0.00239 -0.00061 -1.07321 D51 1.01139 -0.00014 0.00155 -0.00322 -0.00168 1.00971 D52 3.12634 -0.00000 0.00190 -0.00127 0.00063 3.12698 Item Value Threshold Converged? Maximum Force 0.001624 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.119040 0.001800 NO RMS Displacement 0.031770 0.001200 NO Predicted change in Energy=-7.554078D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012457 -0.091810 -0.005107 2 6 0 -0.003372 -0.089665 1.477779 3 6 0 1.168512 0.030324 2.175161 4 6 0 2.386298 0.036313 1.466821 5 6 0 2.454060 -0.020106 0.049274 6 6 0 1.309813 -0.104696 -0.689456 7 6 0 1.403036 -0.089333 -2.191465 8 8 0 2.428949 -0.364406 -2.777497 9 8 0 0.246210 0.267645 -2.739269 10 6 0 0.193734 0.328521 -4.198675 11 6 0 -1.204068 0.764742 -4.585554 12 1 0 -1.272100 0.817683 -5.676517 13 1 0 -1.951418 0.050309 -4.227280 14 1 0 -1.434438 1.753416 -4.177076 15 1 0 0.959855 1.034228 -4.530758 16 1 0 0.444684 -0.663981 -4.582309 17 1 0 3.417018 0.011054 -0.447629 18 1 0 3.318069 0.072687 2.024149 19 1 0 1.168213 0.065645 3.258209 20 1 0 -0.962727 -0.181002 1.977406 21 7 0 -0.975426 -1.223991 -0.481097 22 8 0 -2.128151 -1.117361 -0.106348 23 8 0 -0.494491 -2.114701 -1.158078 24 1 0 -0.535362 0.828768 -0.321867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482915 0.000000 3 C 2.482574 1.368960 0.000000 4 C 2.817270 2.393013 1.408824 0.000000 5 C 2.468158 2.843314 2.484869 1.420287 0.000000 6 C 1.488925 2.534086 2.871277 2.414174 1.364617 7 C 2.604571 3.929547 4.374557 3.790205 2.475955 8 O 3.704176 4.909078 5.125752 4.263406 2.847772 9 O 2.769794 4.239511 5.005855 4.724900 3.568385 10 C 4.219622 5.695249 6.454836 6.081988 4.824488 11 C 4.809793 6.239847 7.202484 7.074785 5.956468 12 H 5.880372 7.322356 8.259865 8.063603 6.882647 13 H 4.648281 6.030106 7.122192 7.158126 6.140204 14 H 4.778307 6.117376 7.077804 7.028517 6.010643 15 H 4.763914 6.188171 6.783857 6.245121 4.931628 16 H 4.635422 6.103709 6.831500 6.391577 5.089570 17 H 3.459437 3.926373 3.454733 2.174429 1.084053 18 H 3.903504 3.369992 2.155271 1.086340 2.157604 19 H 3.473903 2.136975 1.083623 2.166486 3.458037 20 H 2.200301 1.085510 2.150801 3.394686 3.926578 21 N 1.560676 2.463490 3.636686 4.084598 3.673146 22 O 2.353331 2.842587 4.170186 4.917934 4.714323 23 O 2.377769 3.360016 4.298511 4.451505 3.813001 24 H 1.105093 2.089320 3.126635 3.516175 3.129692 6 7 8 9 10 6 C 0.000000 7 C 1.504978 0.000000 8 O 2.383239 1.213094 0.000000 9 O 2.339149 1.328822 2.272730 0.000000 10 C 3.707820 2.380316 2.737897 1.461618 0.000000 11 C 4.717530 3.641167 4.212227 2.399829 1.514535 12 H 5.691031 4.486046 4.847619 3.351900 2.138215 13 H 4.814130 3.926372 4.632653 2.662890 2.163307 14 H 4.811131 3.922962 4.622743 2.664467 2.163732 15 H 4.021842 2.632696 2.681107 2.075180 1.093272 16 H 4.026854 2.639090 2.698962 2.074637 1.093258 17 H 2.124192 2.665927 2.558424 3.920647 4.955874 18 H 3.380564 4.633035 4.902795 5.671373 6.967816 19 H 3.953875 5.456932 6.180950 6.071295 7.524881 20 H 3.504628 4.794239 5.843476 4.889768 6.304046 21 N 2.553145 3.141638 4.195486 2.969294 4.194951 22 O 3.631129 4.227746 5.335648 3.806324 4.922283 23 O 2.741393 2.961522 3.772605 2.953705 3.960836 24 H 2.100273 2.845293 4.030002 2.601834 3.976364 11 12 13 14 15 11 C 0.000000 12 H 1.094364 0.000000 13 H 1.094215 1.775000 0.000000 14 H 1.094259 1.774901 1.780552 0.000000 15 H 2.181328 2.518190 3.087994 2.524869 0.000000 16 H 2.181661 2.517929 2.525384 3.088547 1.775380 17 H 6.248592 7.069635 6.565623 6.362485 4.874061 18 H 8.038460 8.995828 8.176085 7.991644 7.032250 19 H 8.224418 9.292470 8.109554 8.056415 7.851724 20 H 6.635143 7.725000 6.287221 6.468550 6.894150 21 N 4.566606 5.590065 4.075572 4.768218 5.024402 22 O 4.945657 5.958523 4.286813 5.029257 5.808659 23 O 4.532359 5.442412 4.028636 4.996017 4.837959 24 H 4.316282 5.405107 4.226519 4.065212 4.471314 16 17 18 19 20 16 H 0.000000 17 H 5.136732 0.000000 18 H 7.241845 2.474526 0.000000 19 H 7.907564 4.335128 2.478877 0.000000 20 H 6.726362 5.009974 4.288561 2.498438 0.000000 21 N 4.376101 4.562896 5.137289 4.498973 2.670623 22 O 5.182593 5.669099 5.967960 4.856517 2.564569 23 O 3.835623 4.508156 5.426495 5.198276 3.713448 24 H 4.619541 4.038041 4.574317 4.037507 2.547339 21 22 23 24 21 N 0.000000 22 O 1.216792 0.000000 23 O 1.217770 2.183956 0.000000 24 H 2.105429 2.524053 3.060217 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953470 0.577109 -0.412086 2 6 0 2.395326 0.855550 -0.618388 3 6 0 3.321979 -0.150724 -0.565694 4 6 0 2.903756 -1.444573 -0.197147 5 6 0 1.547176 -1.769615 0.069789 6 6 0 0.583385 -0.806449 -0.005020 7 6 0 -0.855885 -1.190020 0.210231 8 8 0 -1.173165 -2.207689 0.789265 9 8 0 -1.675924 -0.288631 -0.319675 10 6 0 -3.110153 -0.537170 -0.187220 11 6 0 -3.834354 0.604104 -0.870477 12 1 0 -4.913541 0.443765 -0.785152 13 1 0 -3.589355 1.561553 -0.400825 14 1 0 -3.575813 0.653874 -1.932589 15 1 0 -3.324785 -1.505154 -0.647853 16 1 0 -3.339666 -0.600681 0.879786 17 1 0 1.275528 -2.787086 0.326948 18 1 0 3.648493 -2.229313 -0.098737 19 1 0 4.370550 0.050752 -0.750480 20 1 0 2.675715 1.885224 -0.817097 21 7 0 0.377249 1.682017 0.527519 22 8 0 0.476045 2.821221 0.111545 23 8 0 -0.095069 1.317964 1.589284 24 1 0 0.448827 0.780747 -1.373907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0296604 0.5491033 0.4077381 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.2869185492 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+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= 24. 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= 230 RedAO= T EigKep= 5.98D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556312/Gau-5870.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999988 0.004145 -0.000906 0.002454 Ang= 0.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 12024012. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1988 1386. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 4.03D-15 for 1451 373. Error on total polarization charges = 0.00543 SCF Done: E(RB3LYP) = -704.299344542 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0093 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 0.001952770 0.000440765 0.001271758 2 6 -0.000149152 -0.000123988 -0.000420027 3 6 -0.000203821 0.000031382 -0.000138942 4 6 0.000141853 -0.000129404 -0.000712087 5 6 0.000307930 0.000067805 0.001108484 6 6 -0.000993389 0.000846780 0.000376118 7 6 -0.000534732 -0.001818771 -0.000935796 8 8 0.000010032 0.000652372 0.000006818 9 8 0.000351017 -0.000000780 0.001729049 10 6 -0.000189494 0.000241140 -0.001729676 11 6 0.000380442 -0.000134612 0.000535312 12 1 0.000041710 -0.000010814 -0.000135760 13 1 0.000014395 0.000001240 -0.000043307 14 1 0.000035412 -0.000023696 -0.000041390 15 1 -0.000083461 -0.000040670 0.000160437 16 1 -0.000070826 -0.000008649 0.000215866 17 1 -0.000231084 -0.000025305 -0.000155712 18 1 -0.000207715 0.000122857 0.000093611 19 1 0.000092566 0.000008923 -0.000151749 20 1 0.000143442 -0.000092521 -0.000034827 21 7 -0.001265493 -0.000615377 -0.000854893 22 8 0.000876148 -0.000446972 -0.000214651 23 8 -0.000441969 0.000888775 0.000309755 24 1 0.000023420 0.000169519 -0.000238390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001952770 RMS 0.000605217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031310 RMS 0.000309177 Search for a local minimum. Step number 8 out of a maximum of 126 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 2 3 1 5 4 6 7 8 DE= -5.58D-05 DEPred=-7.55D-05 R= 7.39D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.3784D-01 4.1378D-01 Trust test= 7.39D-01 RLast= 1.38D-01 DXMaxT set to 2.38D-01 ITU= 1 1 1 -1 0 -1 -1 0 Eigenvalues --- 0.00228 0.00371 0.00604 0.00696 0.00964 Eigenvalues --- 0.01610 0.01704 0.01900 0.02025 0.02045 Eigenvalues --- 0.02217 0.02241 0.02643 0.03538 0.05347 Eigenvalues --- 0.05541 0.05626 0.05818 0.05920 0.06069 Eigenvalues --- 0.06897 0.07513 0.11117 0.13534 0.14394 Eigenvalues --- 0.15845 0.15976 0.16000 0.16000 0.16005 Eigenvalues --- 0.16080 0.16092 0.19423 0.20833 0.21964 Eigenvalues --- 0.22004 0.22988 0.24046 0.24928 0.25003 Eigenvalues --- 0.25021 0.27340 0.28149 0.31315 0.33208 Eigenvalues --- 0.33829 0.34176 0.34296 0.34331 0.34340 Eigenvalues --- 0.34460 0.34490 0.34722 0.35132 0.35139 Eigenvalues --- 0.35266 0.35401 0.37512 0.42027 0.43463 Eigenvalues --- 0.47643 0.51362 0.61200 0.98250 1.01436 Eigenvalues --- 1.01693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-1.33186272D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.44166 1.04776 -0.48941 Iteration 1 RMS(Cart)= 0.00783917 RMS(Int)= 0.00009461 Iteration 2 RMS(Cart)= 0.00006905 RMS(Int)= 0.00007220 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80230 -0.00065 0.00336 -0.00390 -0.00049 2.80181 R2 2.81366 -0.00102 0.00291 -0.00357 -0.00062 2.81304 R3 2.94925 0.00088 -0.02100 0.02153 0.00053 2.94978 R4 2.08832 0.00020 0.00049 0.00031 0.00080 2.08912 R5 2.58696 -0.00025 0.00077 -0.00110 -0.00033 2.58663 R6 2.05132 -0.00013 0.00045 -0.00035 0.00009 2.05141 R7 2.66229 -0.00012 0.00021 0.00042 0.00059 2.66288 R8 2.04775 -0.00015 0.00048 -0.00041 0.00007 2.04782 R9 2.68395 -0.00072 0.00180 -0.00323 -0.00148 2.68248 R10 2.05288 -0.00013 0.00046 -0.00035 0.00011 2.05299 R11 2.57875 0.00020 -0.00024 0.00117 0.00093 2.57968 R12 2.04856 -0.00014 0.00046 -0.00037 0.00009 2.04865 R13 2.84400 0.00022 -0.00278 0.00390 0.00113 2.84512 R14 2.29241 -0.00014 -0.00005 -0.00065 -0.00070 2.29171 R15 2.51111 -0.00069 0.00071 -0.00108 -0.00037 2.51074 R16 2.76206 0.00103 -0.00329 0.00546 0.00217 2.76423 R17 2.86206 -0.00056 0.00182 -0.00251 -0.00069 2.86136 R18 2.06598 -0.00013 0.00040 -0.00044 -0.00004 2.06594 R19 2.06596 -0.00009 0.00034 -0.00039 -0.00005 2.06590 R20 2.06805 0.00013 -0.00048 0.00060 0.00011 2.06816 R21 2.06777 -0.00002 0.00011 -0.00014 -0.00003 2.06774 R22 2.06785 -0.00004 0.00013 -0.00016 -0.00003 2.06782 R23 2.29940 -0.00094 0.00191 -0.00223 -0.00031 2.29909 R24 2.30125 -0.00099 0.00250 -0.00281 -0.00031 2.30094 A1 2.04226 0.00020 -0.00215 0.00272 0.00031 2.04257 A2 1.88579 0.00044 0.00575 -0.00341 0.00228 1.88807 A3 1.86327 -0.00002 -0.00564 0.00427 -0.00176 1.86152 A4 1.98395 -0.00050 0.00083 0.00072 0.00148 1.98543 A5 1.87096 0.00005 -0.00342 0.00060 -0.00318 1.86778 A6 1.79767 -0.00020 0.00585 -0.00558 0.00049 1.79817 A7 2.11155 -0.00014 0.00084 -0.00156 -0.00065 2.11090 A8 2.04286 0.00010 -0.00116 0.00124 0.00004 2.04290 A9 2.12875 0.00004 0.00033 0.00031 0.00060 2.12935 A10 2.07624 0.00007 -0.00018 0.00044 0.00025 2.07649 A11 2.10805 0.00006 -0.00046 0.00048 0.00003 2.10807 A12 2.09742 -0.00013 0.00052 -0.00078 -0.00025 2.09717 A13 2.14467 -0.00009 0.00015 -0.00003 0.00006 2.14474 A14 2.07556 -0.00015 0.00119 -0.00177 -0.00056 2.07501 A15 2.06287 0.00024 -0.00136 0.00182 0.00048 2.06335 A16 2.09758 -0.00010 0.00008 -0.00026 -0.00018 2.09740 A17 2.09293 0.00030 -0.00237 0.00390 0.00153 2.09446 A18 2.09265 -0.00020 0.00231 -0.00366 -0.00135 2.09130 A19 2.08898 0.00004 0.00092 -0.00126 -0.00025 2.08873 A20 2.11022 -0.00044 -0.00210 0.00240 0.00026 2.11048 A21 2.08026 0.00041 0.00160 -0.00149 0.00008 2.08034 A22 2.13200 0.00039 -0.00101 -0.00000 -0.00101 2.13099 A23 1.93933 -0.00057 -0.00038 -0.00019 -0.00057 1.93876 A24 2.21180 0.00018 0.00131 0.00017 0.00148 2.21328 A25 2.04212 -0.00036 0.00127 -0.00236 -0.00109 2.04103 A26 1.87569 -0.00011 0.00074 -0.00064 0.00010 1.87579 A27 1.88075 -0.00001 0.00147 -0.00212 -0.00065 1.88010 A28 1.88003 -0.00007 0.00144 -0.00231 -0.00088 1.87915 A29 1.96410 0.00006 -0.00094 0.00154 0.00060 1.96469 A30 1.96459 0.00007 -0.00111 0.00173 0.00063 1.96521 A31 1.89501 0.00005 -0.00132 0.00140 0.00007 1.89509 A32 1.90282 -0.00009 0.00062 -0.00110 -0.00048 1.90234 A33 1.93763 0.00003 -0.00038 0.00089 0.00051 1.93814 A34 1.93818 0.00000 -0.00017 0.00061 0.00043 1.93861 A35 1.89182 0.00001 0.00017 -0.00058 -0.00040 1.89141 A36 1.89161 0.00002 0.00024 -0.00065 -0.00041 1.89120 A37 1.90065 0.00002 -0.00046 0.00076 0.00030 1.90095 A38 2.01200 0.00045 0.00222 -0.00237 -0.00018 2.01182 A39 2.04483 -0.00024 -0.00034 -0.00047 -0.00084 2.04399 A40 2.22616 -0.00020 -0.00188 0.00290 0.00098 2.22714 D1 0.11052 0.00020 0.00560 0.00031 0.00599 0.11651 D2 -3.03726 0.00015 0.00455 -0.00101 0.00360 -3.03365 D3 2.37595 0.00007 0.00996 0.00045 0.01047 2.38642 D4 -0.77183 0.00002 0.00892 -0.00088 0.00809 -0.76374 D5 -1.98401 0.00003 0.01685 -0.00546 0.01123 -1.97278 D6 1.15140 -0.00002 0.01580 -0.00679 0.00885 1.16025 D7 -0.07916 -0.00019 -0.00415 -0.00157 -0.00579 -0.08495 D8 -3.12730 -0.00036 -0.00977 0.00286 -0.00699 -3.13429 D9 -2.29745 -0.00052 -0.01100 0.00017 -0.01085 -2.30830 D10 0.93759 -0.00069 -0.01662 0.00459 -0.01205 0.92554 D11 2.01129 -0.00005 -0.01661 0.00619 -0.01029 2.00100 D12 -1.03686 -0.00022 -0.02223 0.01061 -0.01148 -1.04834 D13 1.04084 -0.00023 -0.00532 -0.01570 -0.02110 1.01974 D14 -2.08099 -0.00026 -0.00127 -0.01818 -0.01953 -2.10052 D15 -2.94483 0.00000 -0.00317 -0.01437 -0.01744 -2.96227 D16 0.21653 -0.00002 0.00088 -0.01685 -0.01587 0.20065 D17 -0.92673 -0.00029 -0.00356 -0.01665 -0.02023 -0.94696 D18 2.23462 -0.00032 0.00049 -0.01913 -0.01866 2.21596 D19 -0.09499 -0.00008 -0.00426 0.00223 -0.00209 -0.09708 D20 3.10476 -0.00008 -0.00187 -0.00057 -0.00249 3.10227 D21 3.05310 -0.00002 -0.00317 0.00361 0.00041 3.05351 D22 -0.03034 -0.00003 -0.00079 0.00081 0.00001 -0.03033 D23 0.04791 -0.00006 0.00130 -0.00352 -0.00225 0.04567 D24 -3.07952 -0.00005 0.00364 -0.00499 -0.00134 -3.08086 D25 3.13171 -0.00006 -0.00110 -0.00069 -0.00184 3.12987 D26 0.00427 -0.00004 0.00124 -0.00216 -0.00093 0.00334 D27 -0.01790 0.00009 0.00007 0.00233 0.00243 -0.01547 D28 3.11627 0.00010 0.00398 -0.00069 0.00334 3.11961 D29 3.10964 0.00007 -0.00223 0.00376 0.00152 3.11116 D30 -0.03938 0.00008 0.00168 0.00074 0.00243 -0.03695 D31 0.03549 0.00004 0.00152 0.00019 0.00178 0.03727 D32 3.08524 0.00016 0.00688 -0.00395 0.00296 3.08821 D33 -3.09868 0.00003 -0.00238 0.00318 0.00085 -3.09783 D34 -0.04892 0.00015 0.00298 -0.00096 0.00204 -0.04689 D35 -2.87996 -0.00039 -0.01269 0.01163 -0.00106 -2.88102 D36 0.27182 0.00016 -0.00701 0.01365 0.00665 0.27846 D37 0.35462 -0.00054 -0.01825 0.01602 -0.00223 0.35238 D38 -2.77679 0.00001 -0.01258 0.01805 0.00547 -2.77131 D39 3.13884 -0.00027 -0.00253 -0.00162 -0.00414 3.13470 D40 0.00801 0.00030 0.00351 0.00052 0.00403 0.01204 D41 -3.13267 0.00001 -0.00270 0.00435 0.00166 -3.13101 D42 -1.01189 0.00001 -0.00257 0.00463 0.00206 -1.00984 D43 1.02957 0.00002 -0.00260 0.00396 0.00135 1.03092 D44 -3.14038 0.00002 0.00039 -0.00043 -0.00004 -3.14043 D45 -1.05746 -0.00000 0.00076 -0.00130 -0.00053 -1.05800 D46 1.05981 0.00005 -0.00020 0.00070 0.00050 1.06030 D47 1.07503 0.00007 -0.00135 0.00169 0.00034 1.07537 D48 -3.12524 0.00005 -0.00097 0.00083 -0.00015 -3.12538 D49 -1.00797 0.00009 -0.00193 0.00282 0.00088 -1.00709 D50 -1.07321 -0.00010 0.00198 -0.00267 -0.00069 -1.07390 D51 1.00971 -0.00012 0.00236 -0.00354 -0.00118 1.00853 D52 3.12698 -0.00007 0.00139 -0.00154 -0.00015 3.12682 Item Value Threshold Converged? Maximum Force 0.001031 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.045206 0.001800 NO RMS Displacement 0.007840 0.001200 NO Predicted change in Energy=-4.610368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012353 -0.094400 -0.002780 2 6 0 -0.002354 -0.095961 1.479841 3 6 0 1.169517 0.029408 2.175953 4 6 0 2.386936 0.042011 1.466449 5 6 0 2.453945 -0.015726 0.049702 6 6 0 1.308993 -0.105457 -0.688235 7 6 0 1.401127 -0.095347 -2.190953 8 8 0 2.428066 -0.368261 -2.775428 9 8 0 0.244936 0.263706 -2.738262 10 6 0 0.193739 0.324955 -4.198847 11 6 0 -1.201941 0.765719 -4.586804 12 1 0 -1.268348 0.818862 -5.677918 13 1 0 -1.952307 0.053778 -4.229924 14 1 0 -1.429634 1.755304 -4.179073 15 1 0 0.962889 1.027951 -4.529607 16 1 0 0.442112 -0.668545 -4.581496 17 1 0 3.415786 0.017505 -0.449328 18 1 0 3.318683 0.083965 2.023539 19 1 0 1.170208 0.064367 3.259046 20 1 0 -0.961079 -0.192099 1.979882 21 7 0 -0.980064 -1.220514 -0.484433 22 8 0 -2.127260 -1.122711 -0.091302 23 8 0 -0.506001 -2.098709 -1.182000 24 1 0 -0.531154 0.830480 -0.315203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482656 0.000000 3 C 2.481738 1.368784 0.000000 4 C 2.816706 2.393308 1.409136 0.000000 5 C 2.468111 2.843438 2.484500 1.419505 0.000000 6 C 1.488599 2.533826 2.870752 2.413788 1.365107 7 C 2.605000 3.929947 4.374823 3.790419 2.476954 8 O 3.703811 4.907993 5.124282 4.261870 2.847158 9 O 2.770793 4.240625 5.005922 4.724077 3.567989 10 C 4.222003 5.697642 6.455817 6.081591 4.824393 11 C 4.813336 6.243852 7.204225 7.074296 5.955951 12 H 5.883771 7.326196 8.261339 8.062666 6.881688 13 H 4.653399 6.035408 7.126124 7.160854 6.142889 14 H 4.782417 6.122713 7.079594 7.026627 6.008433 15 H 4.764759 6.189372 6.782648 6.241207 4.927735 16 H 4.636897 6.104523 6.832230 6.392563 5.091330 17 H 3.458911 3.926608 3.455137 2.174703 1.084100 18 H 3.903022 3.370054 2.155254 1.086398 2.157253 19 H 3.473208 2.136862 1.083658 2.166641 3.457497 20 H 2.200131 1.085559 2.151034 3.395236 3.926715 21 N 1.560957 2.465545 3.641519 4.091039 3.678211 22 O 2.353315 2.835125 4.163720 4.915398 4.715161 23 O 2.377288 3.368984 4.314173 4.468338 3.823243 24 H 1.105516 2.088086 3.120875 3.508735 3.124106 6 7 8 9 10 6 C 0.000000 7 C 1.505574 0.000000 8 O 2.382806 1.212723 0.000000 9 O 2.339040 1.328625 2.273064 0.000000 10 C 3.708563 2.380352 2.738409 1.462765 0.000000 11 C 4.718323 3.641085 4.212356 2.400537 1.514168 12 H 5.691572 4.485621 4.847389 3.352582 2.137591 13 H 4.817156 3.927488 4.634797 2.664020 2.163335 14 H 4.811284 3.923102 4.621860 2.665517 2.163707 15 H 4.020017 2.631188 2.678300 2.075679 1.093250 16 H 4.028154 2.638742 2.701123 2.074965 1.093230 17 H 2.123858 2.665492 2.556394 3.918434 4.953283 18 H 3.380599 4.633693 4.901815 5.670535 6.967168 19 H 3.953370 5.457227 6.179341 6.071538 7.526060 20 H 3.504224 4.794293 5.842115 4.891126 6.306952 21 N 2.554344 3.138197 4.194084 2.963659 4.190842 22 O 3.633040 4.232438 5.340854 3.815215 4.935049 23 O 2.740632 2.944246 3.760613 2.926921 3.932576 24 H 2.097921 2.847684 4.030716 2.606676 3.982928 11 12 13 14 15 11 C 0.000000 12 H 1.094424 0.000000 13 H 1.094200 1.774779 0.000000 14 H 1.094243 1.774676 1.780720 0.000000 15 H 2.181404 2.518086 3.088235 2.525090 0.000000 16 H 2.181754 2.517974 2.525588 3.088757 1.775387 17 H 6.245153 7.065511 6.565870 6.356810 4.866866 18 H 8.037254 8.994074 8.178633 7.988258 7.027417 19 H 8.226564 9.294361 8.113870 8.058788 7.850770 20 H 6.640542 7.730353 6.293225 6.476469 6.896638 21 N 4.563310 5.586989 4.074037 4.765287 5.019371 22 O 4.963057 5.976431 4.306150 5.047725 5.820045 23 O 4.503551 5.413564 4.001855 4.968799 4.810417 24 H 4.324433 5.413160 4.236506 4.073334 4.475752 16 17 18 19 20 16 H 0.000000 17 H 5.136946 0.000000 18 H 7.243439 2.475665 0.000000 19 H 7.908311 4.335535 2.478469 0.000000 20 H 6.726635 5.010184 4.288878 2.498884 0.000000 21 N 4.371862 4.566993 5.144979 4.504246 2.670365 22 O 5.193244 5.670418 5.965477 4.848431 2.552610 23 O 3.808000 4.516147 5.446811 5.216461 3.720182 24 H 4.625535 4.032029 4.565988 4.031975 2.549102 21 22 23 24 21 N 0.000000 22 O 1.216625 0.000000 23 O 1.217605 2.184187 0.000000 24 H 2.106355 2.532320 3.054851 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.956972 0.577264 -0.408553 2 6 0 2.399325 0.855885 -0.609195 3 6 0 3.324336 -0.151848 -0.560227 4 6 0 2.904017 -1.447257 -0.198411 5 6 0 1.547859 -1.771251 0.067786 6 6 0 0.585101 -0.806103 -0.003668 7 6 0 -0.854871 -1.187629 0.214669 8 8 0 -1.171216 -2.206500 0.791316 9 8 0 -1.673898 -0.287417 -0.318302 10 6 0 -3.109158 -0.537666 -0.187590 11 6 0 -3.833593 0.600094 -0.875634 12 1 0 -4.912672 0.438003 -0.791497 13 1 0 -3.591564 1.559580 -0.408642 14 1 0 -3.573893 0.646894 -1.937581 15 1 0 -3.320878 -1.507652 -0.645298 16 1 0 -3.339573 -0.598228 0.879364 17 1 0 1.273517 -2.788608 0.322725 18 1 0 3.648006 -2.233315 -0.104321 19 1 0 4.373415 0.048908 -0.743106 20 1 0 2.680796 1.886266 -0.802915 21 7 0 0.372316 1.684056 0.524064 22 8 0 0.491348 2.823776 0.115351 23 8 0 -0.123933 1.319417 1.574463 24 1 0 0.458299 0.776625 -1.374859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0307301 0.5493028 0.4074505 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.4460064945 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+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= 24. 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= 230 RedAO= T EigKep= 5.98D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556312/Gau-5870.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000347 0.000813 -0.000051 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 12036027. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1997 1977. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 988. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1453 373. Error on total polarization charges = 0.00543 SCF Done: E(RB3LYP) = -704.299390059 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0093 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 0.001836683 0.000369807 0.001207425 2 6 -0.000307198 -0.000054559 -0.000468578 3 6 0.000058792 0.000094161 -0.000135285 4 6 0.000047179 -0.000085735 -0.000183954 5 6 0.000016261 0.000050908 0.000444928 6 6 -0.000891293 0.000386499 0.000261839 7 6 -0.000631244 -0.000643341 -0.000095473 8 8 0.000253316 0.000176892 -0.000442761 9 8 0.000424600 -0.000053881 0.000956117 10 6 -0.000022417 0.000167257 -0.001162716 11 6 0.000265053 -0.000104643 0.000363640 12 1 0.000034137 -0.000007931 -0.000121769 13 1 0.000032496 0.000001229 0.000000493 14 1 0.000045605 -0.000033463 0.000000384 15 1 -0.000117521 -0.000025400 0.000134351 16 1 -0.000115159 0.000000898 0.000169510 17 1 -0.000207676 -0.000021305 -0.000032328 18 1 -0.000219471 0.000089388 0.000044745 19 1 0.000090711 -0.000023430 -0.000177979 20 1 0.000216358 -0.000071637 -0.000043334 21 7 -0.000531043 -0.000434848 -0.000377131 22 8 0.000575044 -0.000435260 -0.000449457 23 8 -0.000746730 0.000573141 0.000316268 24 1 -0.000106485 0.000085253 -0.000208936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836683 RMS 0.000425768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000877941 RMS 0.000238544 Search for a local minimum. Step number 9 out of a maximum of 126 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 2 3 5 4 6 7 8 9 DE= -4.55D-05 DEPred=-4.61D-05 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 5.82D-02 DXNew= 4.0000D-01 1.7467D-01 Trust test= 9.87D-01 RLast= 5.82D-02 DXMaxT set to 2.38D-01 ITU= 1 1 1 1 -1 0 -1 -1 0 Eigenvalues --- 0.00278 0.00384 0.00604 0.00697 0.01048 Eigenvalues --- 0.01622 0.01786 0.01893 0.02035 0.02155 Eigenvalues --- 0.02231 0.02269 0.02640 0.03484 0.05154 Eigenvalues --- 0.05357 0.05583 0.05710 0.05921 0.06304 Eigenvalues --- 0.07044 0.07746 0.11165 0.13486 0.13580 Eigenvalues --- 0.15933 0.15978 0.16000 0.16000 0.16017 Eigenvalues --- 0.16048 0.16097 0.19354 0.20824 0.21965 Eigenvalues --- 0.21987 0.23023 0.24335 0.24929 0.24999 Eigenvalues --- 0.25056 0.27270 0.29696 0.31319 0.33147 Eigenvalues --- 0.33566 0.34150 0.34318 0.34336 0.34349 Eigenvalues --- 0.34463 0.34494 0.34608 0.35016 0.35130 Eigenvalues --- 0.35275 0.35400 0.37292 0.41560 0.43147 Eigenvalues --- 0.47872 0.51101 0.60571 0.97917 1.01332 Eigenvalues --- 1.01777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-5.38393736D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.34238 -1.04189 -0.36774 0.06724 Iteration 1 RMS(Cart)= 0.01470680 RMS(Int)= 0.00010126 Iteration 2 RMS(Cart)= 0.00015467 RMS(Int)= 0.00000870 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80181 -0.00061 -0.00094 -0.00161 -0.00255 2.79926 R2 2.81304 -0.00078 -0.00079 -0.00207 -0.00286 2.81019 R3 2.94978 0.00082 0.00165 0.00265 0.00430 2.95408 R4 2.08912 0.00018 0.00163 -0.00003 0.00160 2.09072 R5 2.58663 -0.00015 -0.00084 0.00053 -0.00031 2.58632 R6 2.05141 -0.00020 0.00015 -0.00063 -0.00048 2.05092 R7 2.66288 -0.00034 0.00108 -0.00113 -0.00005 2.66283 R8 2.04782 -0.00018 0.00009 -0.00045 -0.00036 2.04746 R9 2.68248 -0.00036 -0.00300 0.00105 -0.00196 2.68052 R10 2.05299 -0.00016 0.00017 -0.00045 -0.00027 2.05272 R11 2.57968 -0.00005 0.00173 -0.00075 0.00098 2.58066 R12 2.04865 -0.00017 0.00012 -0.00040 -0.00028 2.04838 R13 2.84512 0.00020 0.00271 -0.00094 0.00177 2.84689 R14 2.29171 0.00039 -0.00136 0.00120 -0.00016 2.29155 R15 2.51074 -0.00063 -0.00070 -0.00061 -0.00131 2.50943 R16 2.76423 0.00061 0.00418 -0.00032 0.00386 2.76809 R17 2.86136 -0.00045 -0.00142 -0.00033 -0.00174 2.85962 R18 2.06594 -0.00014 -0.00007 -0.00039 -0.00046 2.06548 R19 2.06590 -0.00009 -0.00011 -0.00023 -0.00034 2.06556 R20 2.06816 0.00012 0.00024 0.00019 0.00043 2.06860 R21 2.06774 -0.00002 -0.00006 -0.00003 -0.00009 2.06765 R22 2.06782 -0.00004 -0.00006 -0.00008 -0.00014 2.06768 R23 2.29909 -0.00073 -0.00056 -0.00034 -0.00089 2.29819 R24 2.30094 -0.00088 -0.00057 -0.00057 -0.00115 2.29979 A1 2.04257 0.00020 0.00070 0.00138 0.00206 2.04463 A2 1.88807 0.00018 0.00349 0.00049 0.00396 1.89203 A3 1.86152 0.00000 -0.00392 0.00203 -0.00186 1.85966 A4 1.98543 -0.00023 0.00378 -0.00096 0.00280 1.98822 A5 1.86778 0.00000 -0.00668 0.00179 -0.00486 1.86293 A6 1.79817 -0.00020 0.00188 -0.00542 -0.00354 1.79462 A7 2.11090 -0.00010 -0.00117 -0.00062 -0.00181 2.10910 A8 2.04290 0.00010 0.00003 0.00089 0.00092 2.04382 A9 2.12935 -0.00001 0.00112 -0.00026 0.00086 2.13022 A10 2.07649 0.00004 0.00045 -0.00004 0.00040 2.07689 A11 2.10807 0.00007 0.00002 0.00048 0.00050 2.10858 A12 2.09717 -0.00011 -0.00044 -0.00053 -0.00096 2.09621 A13 2.14474 -0.00010 0.00020 -0.00045 -0.00027 2.14447 A14 2.07501 -0.00011 -0.00112 -0.00019 -0.00131 2.07370 A15 2.06335 0.00021 0.00092 0.00064 0.00156 2.06491 A16 2.09740 0.00001 -0.00019 0.00034 0.00014 2.09754 A17 2.09446 0.00012 0.00304 -0.00102 0.00202 2.09648 A18 2.09130 -0.00013 -0.00285 0.00068 -0.00216 2.08914 A19 2.08873 -0.00006 -0.00072 -0.00075 -0.00149 2.08724 A20 2.11048 -0.00003 0.00117 0.00076 0.00193 2.11241 A21 2.08034 0.00010 -0.00058 0.00012 -0.00046 2.07988 A22 2.13099 0.00046 -0.00196 0.00188 -0.00009 2.13090 A23 1.93876 -0.00024 -0.00055 -0.00021 -0.00077 1.93799 A24 2.21328 -0.00023 0.00241 -0.00166 0.00074 2.21402 A25 2.04103 -0.00021 -0.00214 0.00051 -0.00163 2.03940 A26 1.87579 -0.00016 0.00021 -0.00107 -0.00087 1.87492 A27 1.88010 0.00003 -0.00137 0.00037 -0.00100 1.87911 A28 1.87915 -0.00001 -0.00162 -0.00037 -0.00199 1.87716 A29 1.96469 0.00005 0.00113 0.00017 0.00130 1.96599 A30 1.96521 0.00003 0.00127 -0.00057 0.00070 1.96591 A31 1.89509 0.00007 0.00013 0.00144 0.00157 1.89665 A32 1.90234 -0.00005 -0.00097 0.00046 -0.00050 1.90184 A33 1.93814 -0.00002 0.00099 -0.00062 0.00037 1.93851 A34 1.93861 -0.00004 0.00084 -0.00061 0.00022 1.93884 A35 1.89141 0.00003 -0.00076 0.00049 -0.00027 1.89114 A36 1.89120 0.00004 -0.00080 0.00055 -0.00024 1.89095 A37 1.90095 0.00003 0.00062 -0.00022 0.00040 1.90135 A38 2.01182 0.00040 -0.00051 0.00078 0.00028 2.01210 A39 2.04399 0.00026 -0.00111 0.00183 0.00073 2.04472 A40 2.22714 -0.00065 0.00155 -0.00253 -0.00098 2.22616 D1 0.11651 0.00012 0.00938 0.00196 0.01133 0.12784 D2 -3.03365 0.00009 0.00554 0.00307 0.00860 -3.02505 D3 2.38642 0.00013 0.01859 0.00227 0.02086 2.40728 D4 -0.76374 0.00011 0.01475 0.00337 0.01813 -0.74561 D5 -1.97278 -0.00001 0.02045 -0.00277 0.01770 -1.95508 D6 1.16025 -0.00004 0.01661 -0.00166 0.01497 1.17521 D7 -0.08495 -0.00010 -0.00898 -0.00132 -0.01030 -0.09525 D8 -3.13429 -0.00016 -0.00713 -0.00293 -0.01006 3.13884 D9 -2.30830 -0.00033 -0.01843 -0.00242 -0.02086 -2.32916 D10 0.92554 -0.00039 -0.01658 -0.00403 -0.02061 0.90493 D11 2.00100 0.00003 -0.01861 0.00355 -0.01507 1.98594 D12 -1.04834 -0.00003 -0.01676 0.00194 -0.01482 -1.06316 D13 1.01974 -0.00009 -0.02505 0.00192 -0.02314 0.99660 D14 -2.10052 -0.00023 -0.02228 -0.00191 -0.02419 -2.12471 D15 -2.96227 0.00015 -0.01785 0.00346 -0.01439 -2.97666 D16 0.20065 0.00001 -0.01508 -0.00036 -0.01544 0.18522 D17 -0.94696 -0.00007 -0.02288 0.00190 -0.02098 -0.96794 D18 2.21596 -0.00021 -0.02011 -0.00192 -0.02203 2.19394 D19 -0.09708 -0.00005 -0.00333 -0.00097 -0.00428 -0.10137 D20 3.10227 -0.00003 -0.00409 0.00103 -0.00305 3.09921 D21 3.05351 -0.00002 0.00071 -0.00214 -0.00141 3.05209 D22 -0.03033 -0.00001 -0.00005 -0.00014 -0.00019 -0.03051 D23 0.04567 -0.00003 -0.00348 -0.00060 -0.00408 0.04159 D24 -3.08086 -0.00004 -0.00286 -0.00022 -0.00308 -3.08394 D25 3.12987 -0.00004 -0.00271 -0.00255 -0.00525 3.12462 D26 0.00334 -0.00004 -0.00209 -0.00217 -0.00425 -0.00091 D27 -0.01547 0.00005 0.00385 0.00124 0.00509 -0.01038 D28 3.11961 0.00005 0.00399 0.00139 0.00537 3.12498 D29 3.11116 0.00005 0.00322 0.00085 0.00407 3.11523 D30 -0.03695 0.00004 0.00336 0.00100 0.00435 -0.03259 D31 0.03727 0.00001 0.00267 -0.00025 0.00240 0.03967 D32 3.08821 0.00006 0.00093 0.00137 0.00229 3.09050 D33 -3.09783 0.00002 0.00251 -0.00039 0.00211 -3.09572 D34 -0.04689 0.00007 0.00077 0.00123 0.00200 -0.04489 D35 -2.88102 -0.00013 0.01123 0.00209 0.01333 -2.86769 D36 0.27846 0.00010 0.01803 0.00131 0.01934 0.29780 D37 0.35238 -0.00018 0.01309 0.00053 0.01363 0.36601 D38 -2.77131 0.00004 0.01989 -0.00025 0.01964 -2.75168 D39 3.13470 -0.00009 -0.00404 0.00165 -0.00239 3.13231 D40 0.01204 0.00014 0.00321 0.00077 0.00398 0.01602 D41 -3.13101 -0.00001 0.00380 -0.00268 0.00111 -3.12989 D42 -1.00984 -0.00003 0.00449 -0.00288 0.00161 -1.00823 D43 1.03092 0.00006 0.00308 -0.00118 0.00189 1.03282 D44 -3.14043 0.00002 -0.00022 0.00036 0.00014 -3.14028 D45 -1.05800 0.00002 -0.00116 0.00088 -0.00029 -1.05828 D46 1.06030 0.00002 0.00087 -0.00024 0.00063 1.06093 D47 1.07537 0.00006 0.00067 0.00049 0.00117 1.07654 D48 -3.12538 0.00006 -0.00027 0.00101 0.00074 -3.12465 D49 -1.00709 0.00006 0.00176 -0.00011 0.00165 -1.00544 D50 -1.07390 -0.00008 -0.00134 -0.00111 -0.00245 -1.07636 D51 1.00853 -0.00009 -0.00228 -0.00060 -0.00288 1.00564 D52 3.12682 -0.00008 -0.00025 -0.00172 -0.00197 3.12486 Item Value Threshold Converged? Maximum Force 0.000878 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.059048 0.001800 NO RMS Displacement 0.014716 0.001200 NO Predicted change in Energy=-2.706050D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011486 -0.103824 0.002255 2 6 0 -0.000088 -0.109288 1.483508 3 6 0 1.171596 0.031310 2.176696 4 6 0 2.387399 0.058181 1.464875 5 6 0 2.452251 -0.005129 0.049304 6 6 0 1.306482 -0.108841 -0.686488 7 6 0 1.396932 -0.107426 -2.190279 8 8 0 2.421638 -0.389158 -2.774313 9 8 0 0.244458 0.262021 -2.736832 10 6 0 0.194219 0.319131 -4.199666 11 6 0 -1.195634 0.774633 -4.587919 12 1 0 -1.261624 0.824941 -5.679423 13 1 0 -1.954241 0.072656 -4.228875 14 1 0 -1.411534 1.768222 -4.183723 15 1 0 0.972022 1.011659 -4.531460 16 1 0 0.430484 -0.679197 -4.576861 17 1 0 3.411686 0.034452 -0.453561 18 1 0 3.318635 0.115211 2.021196 19 1 0 1.174990 0.066428 3.259588 20 1 0 -0.956461 -0.217998 1.984922 21 7 0 -0.986987 -1.222660 -0.487949 22 8 0 -2.127855 -1.134150 -0.076109 23 8 0 -0.524146 -2.085623 -1.210554 24 1 0 -0.528296 0.824733 -0.305516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481307 0.000000 3 C 2.479140 1.368620 0.000000 4 C 2.814277 2.393426 1.409109 0.000000 5 C 2.466161 2.842843 2.483385 1.418470 0.000000 6 C 1.487088 2.532984 2.869783 2.413429 1.365625 7 C 2.605928 3.930443 4.374985 3.790594 2.477881 8 O 3.702815 4.906335 5.123660 4.262863 2.849777 9 O 2.775239 4.243695 5.005554 4.721027 3.564866 10 C 4.228161 5.702610 6.457251 6.079898 4.822613 11 C 4.821160 6.250829 7.205298 7.070201 5.951380 12 H 5.891257 7.332928 8.262506 8.058802 6.877513 13 H 4.659174 6.040127 7.127686 7.160226 6.142152 14 H 4.794487 6.134715 7.081268 7.018746 5.999343 15 H 4.771390 6.195269 6.782350 6.234457 4.920197 16 H 4.636237 6.102316 6.831149 6.393420 5.093457 17 H 3.456153 3.925952 3.454890 2.174885 1.083953 18 H 3.900488 3.369486 2.154297 1.086253 2.157188 19 H 3.470869 2.136854 1.083467 2.165871 3.455783 20 H 2.199314 1.085303 2.151176 3.395309 3.925716 21 N 1.563233 2.469860 3.651336 4.103725 3.687734 22 O 2.355150 2.830219 4.161707 4.917704 4.718876 23 O 2.379339 3.382086 4.339402 4.497879 3.843779 24 H 1.106360 2.086146 3.111355 3.496164 3.114197 6 7 8 9 10 6 C 0.000000 7 C 1.506510 0.000000 8 O 2.383519 1.212637 0.000000 9 O 2.338663 1.327934 2.272784 0.000000 10 C 3.709813 2.380358 2.737644 1.464810 0.000000 11 C 4.718291 3.639794 4.210490 2.400657 1.513246 12 H 5.691794 4.484568 4.845628 3.353207 2.136587 13 H 4.818066 3.926661 4.634365 2.663893 2.162749 14 H 4.810575 3.921652 4.618866 2.665416 2.162998 15 H 4.018855 2.629454 2.674180 2.076534 1.093004 16 H 4.028360 2.637559 2.701480 2.075139 1.093049 17 H 2.122892 2.663747 2.558423 3.911067 4.946355 18 H 3.380904 4.634547 4.904681 5.666653 6.964386 19 H 3.952154 5.457154 6.178159 6.071343 7.527698 20 H 3.502749 4.794057 5.838764 4.895670 6.313612 21 N 2.557345 3.134445 4.188187 2.962805 4.189178 22 O 3.635725 4.236509 5.341648 3.828396 4.950533 23 O 2.744725 2.926374 3.741788 2.903741 3.903035 24 H 2.093587 2.850922 4.033683 2.612488 3.992751 11 12 13 14 15 11 C 0.000000 12 H 1.094654 0.000000 13 H 1.094152 1.774751 0.000000 14 H 1.094170 1.774646 1.780875 0.000000 15 H 2.181307 2.518304 3.088090 2.524806 0.000000 16 H 2.181284 2.518194 2.524538 3.088276 1.776039 17 H 6.234434 7.055092 6.561069 6.339047 4.851407 18 H 8.030807 8.987881 8.177311 7.975460 7.017657 19 H 8.228291 9.296147 8.115985 8.061581 7.850802 20 H 6.651673 7.740996 6.300104 6.496487 6.906109 21 N 4.565354 5.587440 4.075285 4.773297 5.017956 22 O 4.986874 5.998793 4.328047 5.080293 5.836428 23 O 4.476444 5.383868 3.976631 4.947657 4.781222 24 H 4.334377 5.423711 4.241660 4.087881 4.488262 16 17 18 19 20 16 H 0.000000 17 H 5.137943 0.000000 18 H 7.246161 2.477822 0.000000 19 H 7.906970 4.334894 2.476128 0.000000 20 H 6.722597 5.009055 4.288215 2.499751 0.000000 21 N 4.361625 4.574914 5.159854 4.514414 2.669338 22 O 5.197004 5.674030 5.968572 4.845312 2.541525 23 O 3.771124 4.534151 5.482230 5.244098 3.726391 24 H 4.628763 4.021183 4.551471 4.023205 2.552786 21 22 23 24 21 N 0.000000 22 O 1.216152 0.000000 23 O 1.216999 2.182694 0.000000 24 H 2.106062 2.539378 3.047833 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964533 0.576465 -0.400943 2 6 0 2.406620 0.853730 -0.595312 3 6 0 3.327152 -0.158323 -0.556689 4 6 0 2.902080 -1.455347 -0.206505 5 6 0 1.546509 -1.774774 0.062664 6 6 0 0.587179 -0.804866 0.000255 7 6 0 -0.853945 -1.182011 0.224966 8 8 0 -1.170873 -2.195072 0.811270 9 8 0 -1.671137 -0.288850 -0.320808 10 6 0 -3.108307 -0.538801 -0.187636 11 6 0 -3.831498 0.588233 -0.892408 12 1 0 -4.910808 0.426801 -0.806994 13 1 0 -3.590687 1.554435 -0.438941 14 1 0 -3.571017 0.619692 -1.954654 15 1 0 -3.317596 -1.515534 -0.631313 16 1 0 -3.337650 -0.583141 0.880161 17 1 0 1.266690 -2.791562 0.313261 18 1 0 3.643589 -2.244823 -0.123814 19 1 0 4.376994 0.039160 -0.737611 20 1 0 2.691584 1.884827 -0.778387 21 7 0 0.367758 1.689378 0.520459 22 8 0 0.508141 2.828117 0.117230 23 8 0 -0.158587 1.329163 1.556939 24 1 0 0.472314 0.771816 -1.372329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0305093 0.5490903 0.4071533 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.4752214815 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+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= 24. 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= 230 RedAO= T EigKep= 5.96D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556312/Gau-5870.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001653 0.001043 0.000123 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 12012003. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1681 220. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1451 374. Error on total polarization charges = 0.00543 SCF Done: E(RB3LYP) = -704.299423667 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0093 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 0.000526038 0.000006589 0.000411314 2 6 -0.000276408 -0.000057707 -0.000359377 3 6 0.000257472 0.000061210 -0.000049145 4 6 -0.000063758 -0.000002789 0.000336525 5 6 -0.000162793 -0.000002189 -0.000340299 6 6 -0.000157622 -0.000062095 -0.000057905 7 6 -0.000454158 0.000184307 0.000529601 8 8 0.000288159 -0.000125380 -0.000364825 9 8 0.000232150 0.000040173 -0.000119073 10 6 0.000107320 -0.000064034 -0.000020551 11 6 -0.000024097 0.000017063 -0.000040239 12 1 0.000002810 0.000002038 -0.000003916 13 1 0.000022609 -0.000000788 0.000033475 14 1 0.000015973 -0.000005468 0.000027934 15 1 -0.000059643 0.000005326 0.000029619 16 1 -0.000056373 0.000003734 0.000012460 17 1 -0.000007826 -0.000010402 0.000099222 18 1 -0.000050638 0.000012609 -0.000035978 19 1 0.000006648 -0.000000025 -0.000046153 20 1 0.000083694 0.000010487 0.000019110 21 7 0.000159369 -0.000098845 0.000035159 22 8 0.000004390 -0.000042881 -0.000127062 23 8 -0.000292783 0.000115078 0.000074172 24 1 -0.000100533 0.000013988 -0.000044068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529601 RMS 0.000169356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000447788 RMS 0.000088015 Search for a local minimum. Step number 10 out of a maximum of 126 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 2 3 5 4 6 7 8 9 10 DE= -3.36D-05 DEPred=-2.71D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 8.41D-02 DXNew= 4.0000D-01 2.5226D-01 Trust test= 1.24D+00 RLast= 8.41D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 1 -1 0 -1 -1 0 Eigenvalues --- 0.00227 0.00380 0.00604 0.00698 0.01054 Eigenvalues --- 0.01642 0.01785 0.01889 0.02032 0.02171 Eigenvalues --- 0.02240 0.02307 0.02639 0.03449 0.04841 Eigenvalues --- 0.05364 0.05570 0.05677 0.05925 0.06325 Eigenvalues --- 0.07069 0.07741 0.11258 0.13522 0.13958 Eigenvalues --- 0.15976 0.15993 0.16000 0.16001 0.16026 Eigenvalues --- 0.16066 0.16135 0.19443 0.20861 0.21958 Eigenvalues --- 0.21980 0.22994 0.24581 0.24926 0.24955 Eigenvalues --- 0.25043 0.27421 0.30222 0.31328 0.32392 Eigenvalues --- 0.33396 0.34161 0.34306 0.34333 0.34340 Eigenvalues --- 0.34450 0.34468 0.34975 0.35086 0.35148 Eigenvalues --- 0.35284 0.35401 0.36727 0.41562 0.42808 Eigenvalues --- 0.48256 0.51102 0.60132 0.98288 1.00527 Eigenvalues --- 1.01813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-5.97530118D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18540 0.04320 -0.07956 -0.20061 0.05157 Iteration 1 RMS(Cart)= 0.00649978 RMS(Int)= 0.00001629 Iteration 2 RMS(Cart)= 0.00002281 RMS(Int)= 0.00000634 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79926 -0.00028 -0.00086 -0.00024 -0.00111 2.79816 R2 2.81019 -0.00013 -0.00080 0.00008 -0.00072 2.80947 R3 2.95408 0.00011 0.00235 -0.00247 -0.00013 2.95396 R4 2.09072 0.00007 0.00068 -0.00007 0.00061 2.09133 R5 2.58632 0.00009 -0.00033 0.00044 0.00011 2.58643 R6 2.05092 -0.00006 -0.00008 -0.00010 -0.00018 2.05074 R7 2.66283 -0.00024 0.00023 -0.00059 -0.00036 2.66247 R8 2.04746 -0.00005 -0.00007 -0.00005 -0.00013 2.04733 R9 2.68052 0.00015 -0.00120 0.00117 -0.00003 2.68049 R10 2.05272 -0.00006 -0.00004 -0.00012 -0.00016 2.05256 R11 2.58066 -0.00013 0.00060 -0.00055 0.00005 2.58071 R12 2.04838 -0.00005 -0.00005 -0.00008 -0.00013 2.04824 R13 2.84689 -0.00008 0.00121 -0.00117 0.00003 2.84692 R14 2.29155 0.00045 -0.00036 0.00065 0.00030 2.29185 R15 2.50943 -0.00018 -0.00044 -0.00001 -0.00045 2.50898 R16 2.76809 -0.00004 0.00189 -0.00127 0.00062 2.76871 R17 2.85962 -0.00002 -0.00077 0.00051 -0.00026 2.85936 R18 2.06548 -0.00005 -0.00012 -0.00006 -0.00018 2.06530 R19 2.06556 -0.00002 -0.00011 0.00000 -0.00010 2.06546 R20 2.06860 0.00000 0.00017 -0.00010 0.00007 2.06866 R21 2.06765 -0.00000 -0.00004 0.00002 -0.00002 2.06763 R22 2.06768 -0.00000 -0.00005 0.00003 -0.00002 2.06766 R23 2.29819 -0.00006 -0.00039 0.00033 -0.00005 2.29814 R24 2.29979 -0.00023 -0.00047 0.00026 -0.00022 2.29958 A1 2.04463 0.00009 0.00068 0.00017 0.00084 2.04547 A2 1.89203 -0.00007 0.00114 0.00003 0.00115 1.89318 A3 1.85966 -0.00001 -0.00109 -0.00025 -0.00131 1.85835 A4 1.98822 0.00005 0.00154 -0.00009 0.00144 1.98966 A5 1.86293 -0.00001 -0.00243 0.00086 -0.00153 1.86140 A6 1.79462 -0.00007 -0.00034 -0.00086 -0.00121 1.79341 A7 2.10910 -0.00001 -0.00065 0.00005 -0.00061 2.10848 A8 2.04382 0.00006 0.00023 0.00029 0.00052 2.04433 A9 2.13022 -0.00005 0.00041 -0.00034 0.00007 2.13029 A10 2.07689 0.00000 0.00019 -0.00010 0.00008 2.07698 A11 2.10858 0.00000 0.00012 -0.00006 0.00006 2.10863 A12 2.09621 -0.00000 -0.00030 0.00014 -0.00016 2.09605 A13 2.14447 -0.00006 0.00000 -0.00014 -0.00014 2.14433 A14 2.07370 0.00003 -0.00058 0.00045 -0.00013 2.07357 A15 2.06491 0.00003 0.00058 -0.00031 0.00027 2.06518 A16 2.09754 0.00003 0.00000 0.00015 0.00015 2.09769 A17 2.09648 -0.00010 0.00124 -0.00144 -0.00020 2.09629 A18 2.08914 0.00007 -0.00124 0.00129 0.00005 2.08919 A19 2.08724 -0.00006 -0.00053 -0.00017 -0.00071 2.08653 A20 2.11241 0.00013 0.00085 -0.00003 0.00082 2.11323 A21 2.07988 -0.00007 -0.00043 0.00018 -0.00025 2.07963 A22 2.13090 0.00014 -0.00044 0.00064 0.00020 2.13110 A23 1.93799 0.00011 -0.00017 0.00036 0.00019 1.93817 A24 2.21402 -0.00025 0.00058 -0.00098 -0.00040 2.21362 A25 2.03940 0.00008 -0.00089 0.00090 0.00001 2.03941 A26 1.87492 -0.00008 -0.00015 -0.00034 -0.00049 1.87444 A27 1.87911 0.00003 -0.00061 0.00042 -0.00019 1.87892 A28 1.87716 0.00004 -0.00082 0.00060 -0.00022 1.87694 A29 1.96599 0.00000 0.00056 -0.00037 0.00018 1.96618 A30 1.96591 -0.00002 0.00050 -0.00050 0.00000 1.96591 A31 1.89665 0.00003 0.00039 0.00027 0.00066 1.89731 A32 1.90184 0.00002 -0.00036 0.00046 0.00010 1.90194 A33 1.93851 -0.00005 0.00033 -0.00056 -0.00023 1.93828 A34 1.93884 -0.00002 0.00025 -0.00033 -0.00008 1.93876 A35 1.89114 0.00002 -0.00024 0.00035 0.00011 1.89125 A36 1.89095 0.00002 -0.00025 0.00037 0.00012 1.89107 A37 1.90135 0.00002 0.00025 -0.00025 -0.00000 1.90135 A38 2.01210 0.00001 -0.00021 0.00026 0.00006 2.01215 A39 2.04472 0.00023 -0.00003 0.00070 0.00067 2.04539 A40 2.22616 -0.00024 0.00023 -0.00093 -0.00070 2.22547 D1 0.12784 0.00002 0.00373 0.00047 0.00419 0.13204 D2 -3.02505 -0.00000 0.00247 -0.00003 0.00244 -3.02261 D3 2.40728 0.00010 0.00759 0.00052 0.00810 2.41538 D4 -0.74561 0.00008 0.00633 0.00001 0.00635 -0.73926 D5 -1.95508 -0.00002 0.00717 -0.00056 0.00662 -1.94846 D6 1.17521 -0.00004 0.00591 -0.00107 0.00486 1.18008 D7 -0.09525 -0.00001 -0.00351 0.00012 -0.00339 -0.09864 D8 3.13884 0.00001 -0.00207 0.00041 -0.00165 3.13719 D9 -2.32916 -0.00004 -0.00736 0.00000 -0.00736 -2.33652 D10 0.90493 -0.00002 -0.00591 0.00030 -0.00561 0.89932 D11 1.98594 0.00003 -0.00625 0.00056 -0.00570 1.98024 D12 -1.06316 0.00005 -0.00480 0.00085 -0.00396 -1.06712 D13 0.99660 -0.00001 -0.00753 0.00017 -0.00736 0.98925 D14 -2.12471 -0.00011 -0.00730 -0.00145 -0.00874 -2.13345 D15 -2.97666 0.00009 -0.00425 0.00035 -0.00390 -2.98056 D16 0.18522 -0.00000 -0.00402 -0.00126 -0.00529 0.17992 D17 -0.96794 0.00007 -0.00661 0.00083 -0.00578 -0.97372 D18 2.19394 -0.00003 -0.00638 -0.00079 -0.00717 2.18676 D19 -0.10137 -0.00001 -0.00127 -0.00081 -0.00207 -0.10343 D20 3.09921 -0.00001 -0.00134 -0.00036 -0.00170 3.09752 D21 3.05209 0.00001 0.00005 -0.00028 -0.00022 3.05187 D22 -0.03051 0.00001 -0.00002 0.00016 0.00014 -0.03037 D23 0.04159 -0.00000 -0.00152 0.00061 -0.00090 0.04068 D24 -3.08394 -0.00001 -0.00149 0.00049 -0.00100 -3.08494 D25 3.12462 0.00000 -0.00143 0.00016 -0.00126 3.12336 D26 -0.00091 -0.00001 -0.00140 0.00005 -0.00135 -0.00226 D27 -0.01038 0.00001 0.00173 -0.00004 0.00169 -0.00869 D28 3.12498 -0.00000 0.00136 -0.00027 0.00109 3.12607 D29 3.11523 0.00002 0.00169 0.00008 0.00178 3.11701 D30 -0.03259 0.00001 0.00132 -0.00014 0.00117 -0.03142 D31 0.03967 -0.00001 0.00089 -0.00033 0.00055 0.04023 D32 3.09050 -0.00002 -0.00047 -0.00063 -0.00110 3.08940 D33 -3.09572 0.00001 0.00126 -0.00009 0.00115 -3.09456 D34 -0.04489 -0.00001 -0.00010 -0.00039 -0.00050 -0.04538 D35 -2.86769 0.00004 0.00796 0.00102 0.00899 -2.85870 D36 0.29780 0.00002 0.00913 0.00032 0.00945 0.30725 D37 0.36601 0.00006 0.00941 0.00134 0.01075 0.37676 D38 -2.75168 0.00005 0.01058 0.00063 0.01121 -2.74047 D39 3.13231 0.00005 -0.00065 0.00169 0.00103 3.13334 D40 0.01602 0.00002 0.00059 0.00091 0.00151 0.01753 D41 -3.12989 -0.00002 0.00135 -0.00264 -0.00129 -3.13118 D42 -1.00823 -0.00005 0.00159 -0.00304 -0.00145 -1.00968 D43 1.03282 0.00003 0.00130 -0.00220 -0.00090 1.03192 D44 -3.14028 -0.00000 -0.00007 -0.00002 -0.00008 -3.14037 D45 -1.05828 0.00001 -0.00039 0.00036 -0.00003 -1.05831 D46 1.06093 -0.00002 0.00032 -0.00056 -0.00024 1.06068 D47 1.07654 0.00002 0.00045 -0.00010 0.00035 1.07689 D48 -3.12465 0.00003 0.00012 0.00028 0.00041 -3.12424 D49 -1.00544 0.00000 0.00084 -0.00064 0.00019 -1.00524 D50 -1.07636 -0.00001 -0.00088 0.00021 -0.00067 -1.07703 D51 1.00564 -0.00000 -0.00120 0.00059 -0.00062 1.00503 D52 3.12486 -0.00003 -0.00049 -0.00034 -0.00083 3.12403 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.027197 0.001800 NO RMS Displacement 0.006501 0.001200 NO Predicted change in Energy=-2.952406D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011417 -0.109617 0.003728 2 6 0 0.000475 -0.114671 1.484392 3 6 0 1.171925 0.033618 2.176487 4 6 0 2.386964 0.065508 1.463948 5 6 0 2.451142 -0.001463 0.048532 6 6 0 1.305412 -0.111927 -0.686384 7 6 0 1.395325 -0.112828 -2.190225 8 8 0 2.418123 -0.401414 -2.774582 9 8 0 0.245377 0.263352 -2.736923 10 6 0 0.194807 0.317751 -4.200179 11 6 0 -1.192695 0.780254 -4.588029 12 1 0 -1.259459 0.828970 -5.679593 13 1 0 -1.954710 0.083070 -4.226898 14 1 0 -1.402675 1.775695 -4.185301 15 1 0 0.976219 1.005316 -4.533497 16 1 0 0.424909 -0.682787 -4.575162 17 1 0 3.410071 0.041238 -0.454891 18 1 0 3.318035 0.129604 2.019613 19 1 0 1.175983 0.070662 3.259245 20 1 0 -0.954881 -0.227641 1.986593 21 7 0 -0.988613 -1.226426 -0.487511 22 8 0 -2.127511 -1.140776 -0.069739 23 8 0 -0.529919 -2.084810 -1.217979 24 1 0 -0.528444 0.819606 -0.302827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480721 0.000000 3 C 2.478245 1.368678 0.000000 4 C 2.813387 2.393369 1.408918 0.000000 5 C 2.465341 2.842584 2.483107 1.418452 0.000000 6 C 1.486707 2.532812 2.869675 2.413537 1.365650 7 C 2.606216 3.930448 4.374875 3.790532 2.477738 8 O 3.702272 4.905722 5.123998 4.264285 2.851495 9 O 2.777807 4.245277 5.005284 4.719412 3.562904 10 C 4.230603 5.704306 6.457350 6.078776 4.821255 11 C 4.824056 6.252907 7.204691 7.067620 5.948641 12 H 5.893953 7.334888 8.262095 8.056640 6.875289 13 H 4.659583 6.039924 7.126123 7.157945 6.139869 14 H 4.799788 6.139034 7.080660 7.014280 5.994627 15 H 4.775448 6.198503 6.782801 6.232398 4.917722 16 H 4.635206 6.100909 6.830522 6.393782 5.093954 17 H 3.455383 3.925618 3.454491 2.174690 1.083883 18 H 3.899522 3.369323 2.153976 1.086170 2.157276 19 H 3.469987 2.136883 1.083398 2.165546 3.455417 20 H 2.199048 1.085206 2.151190 3.395147 3.925332 21 N 1.563167 2.470363 3.654110 4.107530 3.690500 22 O 2.355109 2.827815 4.160650 4.918109 4.719755 23 O 2.379664 3.386085 4.348150 4.508303 3.851118 24 H 1.106683 2.084894 3.107415 3.491384 3.110554 6 7 8 9 10 6 C 0.000000 7 C 1.506527 0.000000 8 O 2.383800 1.212794 0.000000 9 O 2.338636 1.327693 2.272478 0.000000 10 C 3.710098 2.380453 2.737272 1.465140 0.000000 11 C 4.717983 3.639355 4.209862 2.400382 1.513109 12 H 5.691748 4.484478 4.845362 3.353172 2.136562 13 H 4.816811 3.925449 4.633100 2.663252 2.162455 14 H 4.810331 3.921180 4.618271 2.664781 2.162816 15 H 4.019562 2.629984 2.674277 2.076612 1.092909 16 H 4.027873 2.637135 2.700769 2.075219 1.092994 17 H 2.122885 2.663518 2.561420 3.907979 4.943842 18 H 3.381036 4.634471 4.906743 5.664252 6.962454 19 H 3.951971 5.456968 6.178417 6.071012 7.527733 20 H 3.502445 4.794003 5.837478 4.898296 6.316280 21 N 2.558165 3.134086 4.185354 2.966821 4.191524 22 O 3.636446 4.238338 5.340938 3.836149 4.957923 23 O 2.746507 2.922420 3.734673 2.902093 3.897570 24 H 2.092343 2.851770 4.035185 2.614008 3.995535 11 12 13 14 15 11 C 0.000000 12 H 1.094688 0.000000 13 H 1.094143 1.774842 0.000000 14 H 1.094159 1.774741 1.780858 0.000000 15 H 2.181242 2.518509 3.087861 2.524651 0.000000 16 H 2.181124 2.518388 2.523968 3.088073 1.776336 17 H 6.230124 7.051422 6.558252 6.331417 4.846454 18 H 8.026890 8.984450 8.174528 7.968418 7.013859 19 H 8.227628 9.295656 8.114415 8.060886 7.851134 20 H 6.655680 7.744651 6.301086 6.504319 6.910927 21 N 4.569755 5.590682 4.078129 4.780986 5.021079 22 O 4.997918 6.008650 4.337007 5.095983 5.844996 23 O 4.472707 5.378508 3.972824 4.946738 4.775981 24 H 4.336558 5.426240 4.239700 4.092920 4.494115 16 17 18 19 20 16 H 0.000000 17 H 5.139264 0.000000 18 H 7.247151 2.477791 0.000000 19 H 7.906309 4.334376 2.475590 0.000000 20 H 6.720685 5.008588 4.287951 2.499842 0.000000 21 N 4.359183 4.577823 5.164466 4.517310 2.668314 22 O 5.198407 5.675413 5.969357 4.843840 2.537199 23 O 3.761388 4.541575 5.494759 5.253731 3.728130 24 H 4.628057 4.017572 4.545903 4.019247 2.553433 21 22 23 24 21 N 0.000000 22 O 1.216123 0.000000 23 O 1.216885 2.182190 0.000000 24 H 2.105257 2.540559 3.045183 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967190 0.575887 -0.397180 2 6 0 2.409085 0.851074 -0.591459 3 6 0 3.327049 -0.163579 -0.558274 4 6 0 2.899515 -1.460466 -0.211362 5 6 0 1.543884 -1.776862 0.060969 6 6 0 0.586766 -0.804452 0.003119 7 6 0 -0.854727 -1.179072 0.229796 8 8 0 -1.172870 -2.187564 0.823597 9 8 0 -1.671123 -0.290192 -0.323520 10 6 0 -3.108803 -0.537919 -0.188081 11 6 0 -3.830471 0.584739 -0.901056 12 1 0 -4.910040 0.425390 -0.814562 13 1 0 -3.588256 1.553812 -0.454538 14 1 0 -3.569743 0.608122 -1.963439 15 1 0 -3.318903 -1.517572 -0.624646 16 1 0 -3.337706 -0.573733 0.880075 17 1 0 1.262241 -2.793497 0.309832 18 1 0 3.639101 -2.252164 -0.133951 19 1 0 4.376981 0.031688 -0.740662 20 1 0 2.696285 1.881960 -0.771634 21 7 0 0.369290 1.691463 0.520151 22 8 0 0.517187 2.829520 0.117772 23 8 0 -0.166766 1.334381 1.552597 24 1 0 0.476660 0.770508 -1.369934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0297689 0.5488206 0.4071107 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.4204411351 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+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= 24. 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= 230 RedAO= T EigKep= 5.96D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556312/Gau-5870.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000864 0.000256 0.000432 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 11940075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1983. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1989 1970. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1983. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1988 1388. Error on total polarization charges = 0.00543 SCF Done: E(RB3LYP) = -704.299428203 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0093 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 0.000123650 -0.000022352 0.000156157 2 6 -0.000128226 0.000022260 -0.000168168 3 6 0.000196922 0.000032463 -0.000004145 4 6 -0.000060293 0.000003675 0.000256549 5 6 -0.000108607 -0.000023081 -0.000276546 6 6 0.000036264 -0.000036939 -0.000111321 7 6 -0.000222309 0.000129566 0.000299731 8 8 0.000158144 -0.000094965 -0.000118232 9 8 0.000058059 0.000040633 -0.000185915 10 6 0.000076938 -0.000071002 0.000194338 11 6 -0.000067148 0.000031121 -0.000084188 12 1 -0.000002963 0.000004280 0.000019327 13 1 0.000004801 0.000003610 0.000021140 14 1 0.000007363 0.000003452 0.000016439 15 1 -0.000013099 0.000005645 -0.000011275 16 1 -0.000013671 0.000002669 -0.000012311 17 1 0.000035774 -0.000015922 0.000070046 18 1 0.000013872 -0.000007444 -0.000037156 19 1 -0.000013200 -0.000000708 0.000001925 20 1 0.000025327 -0.000001765 0.000019237 21 7 0.000098493 -0.000089412 -0.000044388 22 8 -0.000083062 0.000045927 0.000004493 23 8 -0.000074101 0.000040436 0.000013505 24 1 -0.000048929 -0.000002144 -0.000019241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299731 RMS 0.000095266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212366 RMS 0.000043331 Search for a local minimum. Step number 11 out of a maximum of 126 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 3 5 4 6 7 8 9 10 11 DE= -4.54D-06 DEPred=-2.95D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-02 DXNew= 4.2424D-01 9.7937D-02 Trust test= 1.54D+00 RLast= 3.26D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 1 1 -1 0 -1 -1 0 Eigenvalues --- 0.00204 0.00375 0.00604 0.00692 0.01056 Eigenvalues --- 0.01646 0.01789 0.01886 0.02033 0.02162 Eigenvalues --- 0.02240 0.02297 0.02605 0.03445 0.04538 Eigenvalues --- 0.05368 0.05565 0.05636 0.05924 0.06346 Eigenvalues --- 0.06988 0.07856 0.11194 0.13522 0.14019 Eigenvalues --- 0.15686 0.15977 0.16000 0.16001 0.16015 Eigenvalues --- 0.16045 0.16147 0.19456 0.21099 0.21927 Eigenvalues --- 0.21991 0.22932 0.24195 0.24934 0.24984 Eigenvalues --- 0.25113 0.27661 0.29000 0.31331 0.32797 Eigenvalues --- 0.33337 0.34169 0.34292 0.34330 0.34339 Eigenvalues --- 0.34452 0.34469 0.34772 0.35111 0.35166 Eigenvalues --- 0.35280 0.35409 0.37957 0.41995 0.42320 Eigenvalues --- 0.47842 0.51595 0.60316 0.98362 0.98942 Eigenvalues --- 1.01784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-1.44773063D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76361 -0.76465 -0.15243 0.10896 0.05154 RFO-DIIS coefs: -0.00703 Iteration 1 RMS(Cart)= 0.00263617 RMS(Int)= 0.00000355 Iteration 2 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79816 -0.00008 -0.00075 0.00022 -0.00053 2.79762 R2 2.80947 0.00000 -0.00048 0.00028 -0.00020 2.80927 R3 2.95396 0.00006 -0.00017 0.00042 0.00025 2.95421 R4 2.09133 0.00002 0.00025 0.00002 0.00027 2.09160 R5 2.58643 0.00011 0.00019 0.00011 0.00030 2.58673 R6 2.05074 -0.00001 -0.00016 0.00010 -0.00006 2.05068 R7 2.66247 -0.00011 -0.00041 0.00007 -0.00035 2.66212 R8 2.04733 0.00000 -0.00011 0.00010 -0.00001 2.04732 R9 2.68049 0.00015 0.00036 0.00004 0.00039 2.68088 R10 2.05256 -0.00001 -0.00014 0.00009 -0.00005 2.05251 R11 2.58071 -0.00006 -0.00018 0.00009 -0.00009 2.58061 R12 2.04824 -0.00000 -0.00012 0.00009 -0.00003 2.04821 R13 2.84692 -0.00014 -0.00032 -0.00024 -0.00056 2.84636 R14 2.29185 0.00021 0.00040 -0.00012 0.00028 2.29213 R15 2.50898 -0.00002 -0.00026 0.00010 -0.00016 2.50881 R16 2.76871 -0.00014 -0.00004 -0.00028 -0.00032 2.76840 R17 2.85936 0.00007 -0.00002 0.00025 0.00022 2.85958 R18 2.06530 -0.00000 -0.00013 0.00010 -0.00003 2.06527 R19 2.06546 -0.00000 -0.00007 0.00004 -0.00003 2.06543 R20 2.06866 -0.00002 0.00002 -0.00008 -0.00006 2.06861 R21 2.06763 0.00000 -0.00001 0.00002 0.00001 2.06764 R22 2.06766 0.00000 -0.00001 0.00002 0.00001 2.06767 R23 2.29814 0.00008 0.00001 0.00008 0.00010 2.29824 R24 2.29958 -0.00006 -0.00011 0.00001 -0.00010 2.29947 A1 2.04547 0.00001 0.00057 -0.00025 0.00032 2.04579 A2 1.89318 0.00001 0.00041 0.00040 0.00082 1.89400 A3 1.85835 -0.00000 -0.00043 -0.00015 -0.00058 1.85778 A4 1.98966 0.00001 0.00057 0.00008 0.00065 1.99031 A5 1.86140 0.00001 -0.00025 -0.00029 -0.00054 1.86085 A6 1.79341 -0.00004 -0.00124 0.00023 -0.00102 1.79239 A7 2.10848 0.00002 -0.00032 0.00018 -0.00014 2.10834 A8 2.04433 0.00002 0.00040 -0.00010 0.00030 2.04464 A9 2.13029 -0.00003 -0.00009 -0.00007 -0.00016 2.13013 A10 2.07698 -0.00001 0.00001 -0.00002 -0.00002 2.07696 A11 2.10863 -0.00001 0.00004 -0.00018 -0.00014 2.10849 A12 2.09605 0.00002 -0.00007 0.00020 0.00013 2.09618 A13 2.14433 -0.00003 -0.00014 0.00001 -0.00012 2.14421 A14 2.07357 0.00005 0.00004 0.00027 0.00031 2.07388 A15 2.06518 -0.00002 0.00010 -0.00028 -0.00019 2.06499 A16 2.09769 0.00002 0.00013 -0.00002 0.00011 2.09781 A17 2.09629 -0.00009 -0.00053 -0.00016 -0.00069 2.09559 A18 2.08919 0.00007 0.00040 0.00018 0.00058 2.08976 A19 2.08653 -0.00001 -0.00045 0.00017 -0.00028 2.08626 A20 2.11323 0.00002 0.00047 -0.00028 0.00019 2.11342 A21 2.07963 -0.00001 -0.00010 0.00014 0.00004 2.07967 A22 2.13110 -0.00000 0.00042 -0.00047 -0.00005 2.13105 A23 1.93817 0.00004 0.00020 -0.00003 0.00017 1.93834 A24 2.21362 -0.00004 -0.00062 0.00050 -0.00011 2.21351 A25 2.03941 0.00007 0.00028 -0.00001 0.00027 2.03968 A26 1.87444 -0.00003 -0.00040 0.00016 -0.00025 1.87419 A27 1.87892 0.00002 0.00003 0.00009 0.00011 1.87903 A28 1.87694 0.00002 0.00003 0.00010 0.00012 1.87706 A29 1.96618 -0.00001 0.00000 -0.00007 -0.00007 1.96611 A30 1.96591 -0.00001 -0.00016 0.00006 -0.00010 1.96582 A31 1.89731 0.00001 0.00049 -0.00031 0.00019 1.89750 A32 1.90194 0.00002 0.00019 0.00000 0.00020 1.90214 A33 1.93828 -0.00002 -0.00030 0.00004 -0.00026 1.93802 A34 1.93876 -0.00001 -0.00016 0.00005 -0.00012 1.93865 A35 1.89125 0.00001 0.00018 -0.00004 0.00014 1.89139 A36 1.89107 0.00001 0.00019 -0.00005 0.00014 1.89121 A37 1.90135 0.00001 -0.00008 -0.00001 -0.00009 1.90126 A38 2.01215 -0.00004 0.00010 -0.00025 -0.00015 2.01200 A39 2.04539 0.00007 0.00064 -0.00025 0.00039 2.04578 A40 2.22547 -0.00003 -0.00070 0.00049 -0.00022 2.22525 D1 0.13204 -0.00000 0.00201 -0.00066 0.00135 0.13339 D2 -3.02261 -0.00000 0.00115 -0.00007 0.00108 -3.02153 D3 2.41538 0.00003 0.00374 -0.00038 0.00336 2.41874 D4 -0.73926 0.00003 0.00288 0.00021 0.00309 -0.73617 D5 -1.94846 -0.00002 0.00230 -0.00002 0.00229 -1.94617 D6 1.18008 -0.00001 0.00144 0.00058 0.00202 1.18210 D7 -0.09864 0.00001 -0.00146 0.00080 -0.00066 -0.09930 D8 3.13719 0.00002 -0.00046 0.00036 -0.00011 3.13709 D9 -2.33652 -0.00002 -0.00321 0.00037 -0.00284 -2.33936 D10 0.89932 -0.00001 -0.00222 -0.00008 -0.00229 0.89702 D11 1.98024 0.00002 -0.00184 0.00023 -0.00161 1.97862 D12 -1.06712 0.00002 -0.00085 -0.00021 -0.00106 -1.06818 D13 0.98925 0.00001 -0.00285 -0.00022 -0.00307 0.98618 D14 -2.13345 -0.00004 -0.00429 0.00008 -0.00420 -2.13766 D15 -2.98056 0.00004 -0.00117 -0.00014 -0.00131 -2.98187 D16 0.17992 -0.00001 -0.00261 0.00017 -0.00245 0.17748 D17 -0.97372 0.00003 -0.00196 -0.00031 -0.00227 -0.97599 D18 2.18676 -0.00001 -0.00340 -0.00000 -0.00340 2.18336 D19 -0.10343 -0.00001 -0.00113 0.00017 -0.00096 -0.10440 D20 3.09752 -0.00000 -0.00078 0.00023 -0.00054 3.09698 D21 3.05187 -0.00001 -0.00023 -0.00045 -0.00069 3.05118 D22 -0.03037 -0.00000 0.00012 -0.00039 -0.00026 -0.03063 D23 0.04068 0.00000 -0.00028 0.00018 -0.00010 0.04059 D24 -3.08494 0.00000 -0.00041 0.00025 -0.00016 -3.08510 D25 3.12336 -0.00000 -0.00063 0.00010 -0.00053 3.12284 D26 -0.00226 -0.00000 -0.00076 0.00017 -0.00059 -0.00285 D27 -0.00869 0.00000 0.00081 -0.00003 0.00078 -0.00791 D28 3.12607 -0.00000 0.00036 0.00003 0.00039 3.12645 D29 3.11701 0.00001 0.00094 -0.00010 0.00085 3.11785 D30 -0.03142 -0.00000 0.00049 -0.00004 0.00045 -0.03097 D31 0.04023 -0.00001 0.00009 -0.00046 -0.00037 0.03986 D32 3.08940 -0.00002 -0.00085 -0.00005 -0.00090 3.08850 D33 -3.09456 -0.00001 0.00054 -0.00052 0.00003 -3.09453 D34 -0.04538 -0.00001 -0.00040 -0.00010 -0.00050 -0.04589 D35 -2.85870 0.00003 0.00505 0.00048 0.00553 -2.85318 D36 0.30725 -0.00000 0.00474 0.00026 0.00501 0.31225 D37 0.37676 0.00004 0.00606 0.00003 0.00609 0.38285 D38 -2.74047 0.00001 0.00575 -0.00018 0.00557 -2.73490 D39 3.13334 0.00004 0.00120 0.00039 0.00159 3.13493 D40 0.01753 0.00000 0.00086 0.00018 0.00103 0.01856 D41 -3.13118 -0.00001 -0.00148 -0.00136 -0.00284 -3.13402 D42 -1.00968 -0.00003 -0.00169 -0.00131 -0.00300 -1.01268 D43 1.03192 0.00000 -0.00108 -0.00157 -0.00265 1.02927 D44 -3.14037 -0.00000 -0.00003 -0.00002 -0.00006 -3.14043 D45 -1.05831 0.00001 0.00013 -0.00005 0.00008 -1.05823 D46 1.06068 -0.00001 -0.00029 0.00001 -0.00028 1.06040 D47 1.07689 -0.00000 0.00019 -0.00019 0.00000 1.07689 D48 -3.12424 0.00001 0.00035 -0.00021 0.00014 -3.12410 D49 -1.00524 -0.00001 -0.00007 -0.00016 -0.00022 -1.00547 D50 -1.07703 0.00000 -0.00035 0.00023 -0.00012 -1.07715 D51 1.00503 0.00001 -0.00019 0.00021 0.00002 1.00505 D52 3.12403 -0.00001 -0.00061 0.00026 -0.00035 3.12368 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.012530 0.001800 NO RMS Displacement 0.002637 0.001200 NO Predicted change in Energy=-7.013585D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011231 -0.112105 0.003957 2 6 0 0.000654 -0.116501 1.484342 3 6 0 1.171964 0.034995 2.176297 4 6 0 2.386750 0.068372 1.463756 5 6 0 2.450847 -0.000403 0.048216 6 6 0 1.305290 -0.113252 -0.686517 7 6 0 1.395001 -0.114846 -2.190071 8 8 0 2.416616 -0.408045 -2.774513 9 8 0 0.246602 0.265566 -2.736886 10 6 0 0.195301 0.317884 -4.200026 11 6 0 -1.191855 0.782162 -4.587446 12 1 0 -1.259595 0.829584 -5.678978 13 1 0 -1.954536 0.086614 -4.224546 14 1 0 -1.399870 1.778396 -4.185650 15 1 0 0.977508 1.003761 -4.534903 16 1 0 0.423334 -0.683571 -4.573776 17 1 0 3.409967 0.043244 -0.454730 18 1 0 3.317856 0.135157 2.018993 19 1 0 1.175871 0.073012 3.259017 20 1 0 -0.954275 -0.231331 1.986860 21 7 0 -0.989259 -1.228042 -0.488036 22 8 0 -2.127471 -1.143173 -0.068093 23 8 0 -0.532460 -2.084363 -1.222014 24 1 0 -0.528569 0.817167 -0.302435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480439 0.000000 3 C 2.478033 1.368839 0.000000 4 C 2.813166 2.393336 1.408734 0.000000 5 C 2.465009 2.842426 2.483047 1.418659 0.000000 6 C 1.486601 2.532728 2.869748 2.413756 1.365602 7 C 2.606004 3.930079 4.374627 3.790460 2.477465 8 O 3.701610 4.905070 5.124057 4.265067 2.852217 9 O 2.778729 4.245613 5.004880 4.718529 3.561773 10 C 4.230959 5.704263 6.456886 6.078086 4.820410 11 C 4.824373 6.252702 7.203757 7.066326 5.947357 12 H 5.894144 7.334606 8.261306 8.055677 6.874373 13 H 4.657913 6.037832 7.123795 7.155688 6.137708 14 H 4.801574 6.140106 7.080123 7.012736 5.993143 15 H 4.777448 6.200043 6.783547 6.232562 4.917728 16 H 4.633688 6.099264 6.829368 6.393139 5.093166 17 H 3.455304 3.925422 3.454132 2.174441 1.083868 18 H 3.899273 3.369424 2.153980 1.086143 2.157323 19 H 3.469711 2.136942 1.083394 2.165458 3.455459 20 H 2.198966 1.085173 2.151211 3.394983 3.925115 21 N 1.563301 2.470977 3.655792 4.109455 3.691747 22 O 2.355157 2.827194 4.160726 4.918597 4.720217 23 O 2.380017 3.388370 4.352614 4.513249 3.854412 24 H 1.106825 2.084319 3.106077 3.489873 3.109389 6 7 8 9 10 6 C 0.000000 7 C 1.506229 0.000000 8 O 2.383627 1.212945 0.000000 9 O 2.338448 1.327607 2.272471 0.000000 10 C 3.709811 2.380431 2.737389 1.464973 0.000000 11 C 4.717495 3.639211 4.210034 2.400126 1.513225 12 H 5.691418 4.484562 4.845840 3.353006 2.136787 13 H 4.814983 3.924165 4.631873 2.662736 2.162379 14 H 4.810422 3.921480 4.619242 2.664290 2.162839 15 H 4.020601 2.631315 2.676415 2.076540 1.092894 16 H 4.026649 2.636216 2.699340 2.075153 1.092978 17 H 2.123177 2.663923 2.563553 3.906986 4.943354 18 H 3.381111 4.634230 4.907647 5.662861 6.961316 19 H 3.952047 5.456727 6.178539 6.070541 7.527203 20 H 3.502359 4.793685 5.836506 4.899264 6.316701 21 N 2.558731 3.133820 4.183343 2.969099 4.191889 22 O 3.636899 4.238875 5.339836 3.839691 4.960123 23 O 2.747609 2.920828 3.730595 2.902403 3.894737 24 H 2.091946 2.851656 4.035645 2.613753 3.995558 11 12 13 14 15 11 C 0.000000 12 H 1.094659 0.000000 13 H 1.094150 1.774914 0.000000 14 H 1.094164 1.774810 1.780813 0.000000 15 H 2.181285 2.518705 3.087776 2.524671 0.000000 16 H 2.181145 2.518602 2.523769 3.088041 1.776431 17 H 6.229134 7.050951 6.556774 6.329695 4.846365 18 H 8.025033 8.982986 8.172040 7.965849 7.013219 19 H 8.226543 9.294710 8.111926 8.060138 7.851804 20 H 6.656209 7.744922 6.299458 6.506722 6.913076 21 N 4.570244 5.590419 4.076958 4.783265 5.022573 22 O 5.000685 6.010574 4.338016 5.100906 5.848299 23 O 4.469665 5.374415 3.968707 4.945346 4.774070 24 H 4.336185 5.426026 4.236749 4.094201 4.496317 16 17 18 19 20 16 H 0.000000 17 H 5.139531 0.000000 18 H 7.246598 2.477143 0.000000 19 H 7.905149 4.334049 2.475807 0.000000 20 H 6.718949 5.008329 4.287943 2.499706 0.000000 21 N 4.357194 4.579352 5.166696 4.518953 2.668289 22 O 5.197983 5.676293 5.970063 4.843639 2.535878 23 O 3.756338 4.545126 5.500484 5.258545 3.729413 24 H 4.626304 4.016742 4.544134 4.017813 2.553712 21 22 23 24 21 N 0.000000 22 O 1.216176 0.000000 23 O 1.216829 2.182071 0.000000 24 H 2.104653 2.540539 3.043767 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967968 0.575851 -0.395304 2 6 0 2.409602 0.850606 -0.589989 3 6 0 3.327024 -0.164833 -0.559297 4 6 0 2.899110 -1.461676 -0.213435 5 6 0 1.543404 -1.777318 0.060474 6 6 0 0.586810 -0.804362 0.004336 7 6 0 -0.854473 -1.178330 0.231443 8 8 0 -1.172791 -2.184269 0.829771 9 8 0 -1.670799 -0.292167 -0.326112 10 6 0 -3.108402 -0.538456 -0.189056 11 6 0 -3.829470 0.583281 -0.904331 12 1 0 -4.909146 0.425332 -0.816984 13 1 0 -3.585822 1.553068 -0.460131 14 1 0 -3.569054 0.603960 -1.966852 15 1 0 -3.319701 -1.518891 -0.623242 16 1 0 -3.336716 -0.571380 0.879302 17 1 0 1.262038 -2.794155 0.308761 18 1 0 3.637967 -2.254213 -0.138069 19 1 0 4.376861 0.030148 -0.742510 20 1 0 2.697496 1.881521 -0.768677 21 7 0 0.368991 1.692279 0.520514 22 8 0 0.519407 2.830125 0.118315 23 8 0 -0.171321 1.336266 1.551044 24 1 0 0.477748 0.770434 -1.368384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0293697 0.5487729 0.4071553 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.4017971124 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+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= 24. 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= 230 RedAO= T EigKep= 5.95D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556312/Gau-5870.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000321 0.000132 0.000031 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12000000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1610 242. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1473 354. Error on total polarization charges = 0.00543 SCF Done: E(RB3LYP) = -704.299429433 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0093 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 -0.000038431 0.000009236 0.000035138 2 6 -0.000009453 0.000001717 -0.000037416 3 6 0.000051902 0.000005011 0.000002373 4 6 -0.000026393 -0.000005631 0.000049946 5 6 -0.000027738 -0.000017387 -0.000053681 6 6 0.000066266 -0.000013794 -0.000030238 7 6 -0.000008917 -0.000015485 0.000044867 8 8 0.000000917 -0.000015778 0.000000699 9 8 -0.000011037 0.000032959 -0.000097440 10 6 0.000001799 -0.000035647 0.000126240 11 6 -0.000024598 0.000012879 -0.000034485 12 1 -0.000000607 0.000004753 0.000007303 13 1 -0.000001415 0.000007994 0.000005194 14 1 0.000006279 0.000006179 0.000002651 15 1 0.000005637 0.000001701 -0.000016505 16 1 0.000002967 0.000001067 -0.000015612 17 1 0.000013796 -0.000012291 0.000010230 18 1 0.000017601 -0.000015044 -0.000014116 19 1 -0.000010210 0.000004690 0.000005055 20 1 -0.000002736 0.000003276 0.000009753 21 7 -0.000002297 -0.000037986 -0.000051885 22 8 -0.000018161 0.000045740 0.000041442 23 8 0.000016994 0.000031492 0.000016961 24 1 -0.000002166 0.000000348 -0.000006472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126240 RMS 0.000029883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072383 RMS 0.000014214 Search for a local minimum. Step number 12 out of a maximum of 126 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 3 5 4 6 7 8 9 10 11 12 DE= -1.23D-06 DEPred=-7.01D-07 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 4.2424D-01 4.8866D-02 Trust test= 1.75D+00 RLast= 1.63D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 1 1 1 -1 0 -1 -1 0 Eigenvalues --- 0.00184 0.00379 0.00603 0.00640 0.01042 Eigenvalues --- 0.01658 0.01783 0.01895 0.02037 0.02149 Eigenvalues --- 0.02219 0.02257 0.02576 0.03462 0.04754 Eigenvalues --- 0.05370 0.05504 0.05647 0.05923 0.06351 Eigenvalues --- 0.06990 0.07986 0.11085 0.13525 0.13981 Eigenvalues --- 0.14895 0.15981 0.16000 0.16001 0.16036 Eigenvalues --- 0.16040 0.16121 0.19482 0.21108 0.21948 Eigenvalues --- 0.22011 0.22901 0.23883 0.24918 0.25066 Eigenvalues --- 0.25169 0.27577 0.28954 0.31334 0.33043 Eigenvalues --- 0.33319 0.33891 0.34280 0.34327 0.34340 Eigenvalues --- 0.34404 0.34468 0.34536 0.35101 0.35187 Eigenvalues --- 0.35283 0.35408 0.38562 0.41522 0.42708 Eigenvalues --- 0.47251 0.51325 0.60827 0.98167 0.99300 Eigenvalues --- 1.01704 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-1.69237493D-07. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.54903 -0.63835 0.04541 0.07418 -0.04622 RFO-DIIS coefs: 0.01595 0.00000 Iteration 1 RMS(Cart)= 0.00080100 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79762 -0.00001 -0.00011 0.00000 -0.00011 2.79752 R2 2.80927 0.00003 0.00003 0.00007 0.00010 2.80936 R3 2.95421 -0.00002 0.00012 -0.00008 0.00003 2.95425 R4 2.09160 0.00000 0.00000 0.00001 0.00001 2.09160 R5 2.58673 0.00002 0.00018 -0.00010 0.00008 2.58681 R6 2.05068 0.00001 -0.00000 0.00002 0.00002 2.05070 R7 2.66212 -0.00002 -0.00016 0.00006 -0.00010 2.66202 R8 2.04732 0.00001 0.00002 -0.00001 0.00001 2.04733 R9 2.68088 0.00003 0.00031 -0.00016 0.00015 2.68103 R10 2.05251 0.00001 -0.00001 0.00001 0.00001 2.05252 R11 2.58061 -0.00002 -0.00010 0.00003 -0.00007 2.58054 R12 2.04821 0.00001 0.00001 -0.00000 0.00001 2.04822 R13 2.84636 -0.00002 -0.00041 0.00028 -0.00014 2.84622 R14 2.29213 0.00000 0.00015 -0.00011 0.00004 2.29217 R15 2.50881 0.00003 0.00000 0.00005 0.00005 2.50887 R16 2.76840 -0.00007 -0.00039 0.00006 -0.00033 2.76807 R17 2.85958 0.00003 0.00022 -0.00008 0.00014 2.85972 R18 2.06527 0.00001 0.00002 0.00003 0.00005 2.06532 R19 2.06543 0.00000 0.00000 0.00001 0.00001 2.06544 R20 2.06861 -0.00001 -0.00005 0.00002 -0.00003 2.06858 R21 2.06764 0.00000 0.00001 -0.00001 0.00000 2.06765 R22 2.06767 0.00000 0.00001 -0.00001 0.00000 2.06767 R23 2.29824 0.00003 0.00008 -0.00005 0.00003 2.29827 R24 2.29947 -0.00002 -0.00001 -0.00004 -0.00005 2.29942 A1 2.04579 0.00000 0.00002 -0.00001 0.00002 2.04581 A2 1.89400 0.00000 0.00015 -0.00015 0.00000 1.89400 A3 1.85778 0.00000 -0.00001 0.00011 0.00011 1.85788 A4 1.99031 -0.00001 0.00001 -0.00008 -0.00006 1.99025 A5 1.86085 0.00000 0.00016 -0.00005 0.00011 1.86096 A6 1.79239 -0.00000 -0.00043 0.00024 -0.00019 1.79220 A7 2.10834 0.00001 0.00005 -0.00001 0.00004 2.10838 A8 2.04464 0.00000 0.00009 -0.00004 0.00005 2.04469 A9 2.13013 -0.00001 -0.00014 0.00005 -0.00010 2.13003 A10 2.07696 -0.00001 -0.00003 -0.00001 -0.00005 2.07691 A11 2.10849 -0.00001 -0.00010 -0.00002 -0.00012 2.10837 A12 2.09618 0.00002 0.00012 0.00004 0.00016 2.09634 A13 2.14421 0.00000 -0.00005 0.00005 -0.00000 2.14421 A14 2.07388 0.00002 0.00024 -0.00007 0.00017 2.07405 A15 2.06499 -0.00002 -0.00019 0.00002 -0.00017 2.06483 A16 2.09781 0.00000 0.00003 -0.00000 0.00003 2.09784 A17 2.09559 -0.00002 -0.00045 0.00022 -0.00024 2.09536 A18 2.08976 0.00002 0.00042 -0.00022 0.00020 2.08997 A19 2.08626 -0.00001 -0.00001 -0.00004 -0.00005 2.08620 A20 2.11342 -0.00002 -0.00008 0.00001 -0.00007 2.11335 A21 2.07967 0.00002 0.00010 0.00003 0.00013 2.07981 A22 2.13105 -0.00001 -0.00002 0.00000 -0.00002 2.13103 A23 1.93834 0.00002 0.00008 0.00004 0.00012 1.93846 A24 2.21351 -0.00000 -0.00005 -0.00005 -0.00010 2.21341 A25 2.03968 0.00001 0.00022 -0.00013 0.00009 2.03977 A26 1.87419 0.00001 -0.00006 0.00014 0.00008 1.87427 A27 1.87903 0.00000 0.00012 -0.00003 0.00009 1.87912 A28 1.87706 0.00001 0.00017 0.00003 0.00020 1.87726 A29 1.96611 -0.00001 -0.00011 -0.00004 -0.00015 1.96596 A30 1.96582 -0.00001 -0.00009 0.00001 -0.00007 1.96574 A31 1.89750 -0.00000 -0.00001 -0.00011 -0.00012 1.89737 A32 1.90214 0.00000 0.00012 -0.00007 0.00005 1.90219 A33 1.93802 -0.00000 -0.00014 0.00007 -0.00007 1.93795 A34 1.93865 -0.00000 -0.00007 0.00002 -0.00005 1.93860 A35 1.89139 0.00000 0.00008 -0.00003 0.00005 1.89144 A36 1.89121 0.00000 0.00008 -0.00004 0.00004 1.89125 A37 1.90126 0.00000 -0.00007 0.00004 -0.00002 1.90124 A38 2.01200 -0.00004 -0.00011 -0.00006 -0.00017 2.01183 A39 2.04578 -0.00002 0.00010 -0.00013 -0.00003 2.04574 A40 2.22525 0.00006 0.00002 0.00018 0.00020 2.22545 D1 0.13339 0.00000 -0.00010 0.00019 0.00009 0.13347 D2 -3.02153 0.00001 0.00001 0.00017 0.00018 -3.02135 D3 2.41874 -0.00000 0.00010 -0.00008 0.00002 2.41876 D4 -0.73617 -0.00000 0.00022 -0.00011 0.00011 -0.73606 D5 -1.94617 -0.00000 -0.00032 0.00018 -0.00015 -1.94632 D6 1.18210 -0.00000 -0.00021 0.00015 -0.00005 1.18204 D7 -0.09930 -0.00000 0.00034 -0.00020 0.00015 -0.09915 D8 3.13709 -0.00000 0.00025 -0.00022 0.00003 3.13712 D9 -2.33936 0.00000 0.00007 0.00012 0.00019 -2.33917 D10 0.89702 -0.00000 -0.00003 0.00010 0.00007 0.89710 D11 1.97862 0.00001 0.00048 -0.00009 0.00038 1.97901 D12 -1.06818 0.00000 0.00039 -0.00012 0.00027 -1.06791 D13 0.98618 -0.00000 -0.00083 -0.00004 -0.00087 0.98531 D14 -2.13766 0.00000 -0.00132 0.00038 -0.00094 -2.13859 D15 -2.98187 -0.00001 -0.00063 -0.00026 -0.00090 -2.98277 D16 0.17748 0.00000 -0.00113 0.00016 -0.00096 0.17651 D17 -0.97599 -0.00001 -0.00069 -0.00022 -0.00091 -0.97689 D18 2.18336 0.00000 -0.00118 0.00021 -0.00098 2.18239 D19 -0.10440 -0.00000 -0.00014 -0.00011 -0.00025 -0.10464 D20 3.09698 -0.00000 -0.00001 -0.00012 -0.00014 3.09684 D21 3.05118 -0.00001 -0.00026 -0.00008 -0.00035 3.05084 D22 -0.03063 -0.00000 -0.00014 -0.00010 -0.00023 -0.03087 D23 0.04059 0.00000 0.00016 0.00003 0.00019 0.04078 D24 -3.08510 0.00000 0.00014 0.00008 0.00022 -3.08488 D25 3.12284 -0.00000 0.00003 0.00004 0.00007 3.12290 D26 -0.00285 0.00000 0.00000 0.00010 0.00010 -0.00276 D27 -0.00791 0.00000 0.00008 -0.00004 0.00004 -0.00787 D28 3.12645 -0.00000 -0.00002 -0.00004 -0.00006 3.12639 D29 3.11785 -0.00000 0.00011 -0.00010 0.00002 3.11787 D30 -0.03097 -0.00000 0.00000 -0.00010 -0.00009 -0.03106 D31 0.03986 -0.00000 -0.00034 0.00013 -0.00021 0.03964 D32 3.08850 -0.00000 -0.00026 0.00015 -0.00011 3.08839 D33 -3.09453 -0.00000 -0.00023 0.00013 -0.00010 -3.09464 D34 -0.04589 -0.00000 -0.00015 0.00015 0.00000 -0.04589 D35 -2.85318 0.00000 0.00084 -0.00010 0.00073 -2.85244 D36 0.31225 -0.00000 0.00068 -0.00003 0.00065 0.31290 D37 0.38285 0.00000 0.00075 -0.00012 0.00063 0.38348 D38 -2.73490 -0.00000 0.00059 -0.00005 0.00054 -2.73436 D39 3.13493 0.00001 0.00067 -0.00025 0.00043 3.13535 D40 0.01856 0.00000 0.00050 -0.00017 0.00033 0.01889 D41 -3.13402 -0.00001 -0.00153 -0.00060 -0.00213 -3.13615 D42 -1.01268 -0.00001 -0.00162 -0.00058 -0.00221 -1.01488 D43 1.02927 -0.00001 -0.00148 -0.00072 -0.00220 1.02707 D44 -3.14043 -0.00000 -0.00002 -0.00008 -0.00011 -3.14053 D45 -1.05823 -0.00000 0.00007 -0.00012 -0.00005 -1.05828 D46 1.06040 -0.00000 -0.00016 -0.00000 -0.00016 1.06024 D47 1.07689 -0.00001 -0.00007 -0.00011 -0.00019 1.07670 D48 -3.12410 -0.00000 0.00002 -0.00015 -0.00013 -3.12423 D49 -1.00547 -0.00001 -0.00021 -0.00003 -0.00024 -1.00571 D50 -1.07715 0.00001 0.00009 0.00006 0.00015 -1.07700 D51 1.00505 0.00001 0.00018 0.00002 0.00020 1.00525 D52 3.12368 0.00001 -0.00004 0.00014 0.00009 3.12377 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002997 0.001800 NO RMS Displacement 0.000801 0.001200 YES Predicted change in Energy=-7.854417D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011166 -0.111815 0.003921 2 6 0 0.000656 -0.116260 1.484250 3 6 0 1.171970 0.035029 2.176328 4 6 0 2.386766 0.067928 1.463888 5 6 0 2.450923 -0.000898 0.048271 6 6 0 1.305416 -0.113265 -0.686545 7 6 0 1.395050 -0.114792 -2.190032 8 8 0 2.416371 -0.408954 -2.774544 9 8 0 0.247012 0.266707 -2.736915 10 6 0 0.195576 0.318664 -4.199886 11 6 0 -1.192122 0.781428 -4.587458 12 1 0 -1.259913 0.828649 -5.678979 13 1 0 -1.954026 0.085095 -4.224424 14 1 0 -1.401199 1.777473 -4.185735 15 1 0 0.976987 1.005346 -4.535050 16 1 0 0.424683 -0.682546 -4.573653 17 1 0 3.410204 0.042455 -0.454399 18 1 0 3.317964 0.134335 2.019025 19 1 0 1.175651 0.073117 3.259054 20 1 0 -0.954282 -0.231041 1.986781 21 7 0 -0.989379 -1.227577 -0.488160 22 8 0 -2.127323 -1.142896 -0.067403 23 8 0 -0.532910 -2.083350 -1.222938 24 1 0 -0.528466 0.817448 -0.302580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480383 0.000000 3 C 2.478049 1.368881 0.000000 4 C 2.813164 2.393295 1.408682 0.000000 5 C 2.464985 2.842385 2.483071 1.418740 0.000000 6 C 1.486652 2.532737 2.869816 2.413817 1.365565 7 C 2.605932 3.929972 4.374621 3.790516 2.477466 8 O 3.701499 4.904964 5.124138 4.265278 2.852365 9 O 2.778869 4.245655 5.004915 4.718559 3.561754 10 C 4.230845 5.704082 6.456772 6.078036 4.820327 11 C 4.824241 6.252536 7.203808 7.066563 5.947587 12 H 5.893997 7.334421 8.261340 8.055899 6.874580 13 H 4.657508 6.037407 7.123482 7.155394 6.137336 14 H 4.801544 6.140045 7.080477 7.013520 5.994018 15 H 4.777735 6.200257 6.783961 6.233256 4.918520 16 H 4.633561 6.099071 6.829027 6.392565 5.092394 17 H 3.455377 3.925375 3.454052 2.174373 1.083871 18 H 3.899274 3.369468 2.154042 1.086148 2.157294 19 H 3.469673 2.136916 1.083402 2.165514 3.455565 20 H 2.198958 1.085182 2.151202 3.394909 3.925075 21 N 1.563319 2.470950 3.655831 4.109401 3.691636 22 O 2.355066 2.826642 4.160189 4.918124 4.719944 23 O 2.379989 3.388658 4.353063 4.513484 3.854327 24 H 1.106830 2.084356 3.106227 3.490096 3.109589 6 7 8 9 10 6 C 0.000000 7 C 1.506156 0.000000 8 O 2.383567 1.212965 0.000000 9 O 2.338506 1.327634 2.272455 0.000000 10 C 3.709700 2.380365 2.737327 1.464797 0.000000 11 C 4.717552 3.639275 4.210094 2.400116 1.513298 12 H 5.691442 4.484603 4.845872 3.352961 2.136879 13 H 4.814550 3.923648 4.631048 2.662750 2.162393 14 H 4.810923 3.922054 4.620147 2.664225 2.162872 15 H 4.021212 2.632223 2.677957 2.076473 1.092918 16 H 4.026087 2.635452 2.697864 2.075152 1.092984 17 H 2.123270 2.664206 2.564088 3.907167 4.943562 18 H 3.381090 4.634201 4.907783 5.662793 6.961188 19 H 3.952130 5.456737 6.178680 6.070543 7.527060 20 H 3.502397 4.793604 5.836367 4.899404 6.316582 21 N 2.558736 3.133713 4.182921 2.969586 4.191884 22 O 3.636918 4.239064 5.339704 3.840669 4.960789 23 O 2.747434 2.920192 3.729523 2.902269 3.893916 24 H 2.092075 2.851571 4.035682 2.613554 3.995249 11 12 13 14 15 11 C 0.000000 12 H 1.094643 0.000000 13 H 1.094153 1.774935 0.000000 14 H 1.094166 1.774825 1.780803 0.000000 15 H 2.181266 2.518634 3.087748 2.524671 0.000000 16 H 2.181163 2.518595 2.523785 3.088044 1.776376 17 H 6.229741 7.051549 6.556667 6.331095 4.847620 18 H 8.025287 8.983223 8.171717 7.966772 7.013895 19 H 8.226531 9.294689 8.111564 8.060390 7.852170 20 H 6.655996 7.744691 6.299088 6.506445 6.913229 21 N 4.569623 5.589800 4.075945 4.782466 5.022933 22 O 5.000852 6.010755 4.338066 5.100634 5.849064 23 O 4.467830 5.372576 3.966187 4.943485 4.773878 24 H 4.336118 5.425938 4.236676 4.094167 4.496164 16 17 18 19 20 16 H 0.000000 17 H 5.138796 0.000000 18 H 7.245811 2.476848 0.000000 19 H 7.904827 4.334040 2.476071 0.000000 20 H 6.718981 5.008284 4.287963 2.499562 0.000000 21 N 4.357509 4.579351 5.166622 4.518935 2.668267 22 O 5.199129 5.676181 5.969560 4.842897 2.535188 23 O 3.755866 4.545091 5.500698 5.259067 3.729732 24 H 4.626072 4.017062 4.544394 4.017871 2.553786 21 22 23 24 21 N 0.000000 22 O 1.216192 0.000000 23 O 1.216803 2.182170 0.000000 24 H 2.104520 2.540590 3.043305 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967947 0.575848 -0.395302 2 6 0 2.409516 0.850725 -0.589864 3 6 0 3.327085 -0.164639 -0.559231 4 6 0 2.899319 -1.461440 -0.213246 5 6 0 1.543557 -1.777221 0.060646 6 6 0 0.586843 -0.804446 0.004299 7 6 0 -0.854395 -1.178414 0.231207 8 8 0 -1.172761 -2.183994 0.830152 9 8 0 -1.670802 -0.292752 -0.327090 10 6 0 -3.108240 -0.538837 -0.189816 11 6 0 -3.829449 0.583941 -0.903467 12 1 0 -4.909109 0.426062 -0.815989 13 1 0 -3.585447 1.553109 -0.458106 14 1 0 -3.569313 0.605926 -1.966033 15 1 0 -3.320048 -1.518672 -0.625168 16 1 0 -3.336364 -0.573109 0.878546 17 1 0 1.262526 -2.794147 0.308962 18 1 0 3.638139 -2.254000 -0.137668 19 1 0 4.376873 0.030594 -0.742507 20 1 0 2.697410 1.881687 -0.768346 21 7 0 0.368810 1.692159 0.520587 22 8 0 0.520086 2.830056 0.118804 23 8 0 -0.172406 1.335905 1.550529 24 1 0 0.477638 0.770613 -1.368305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0294913 0.5487781 0.4071585 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.4120921930 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+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= 24. 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= 230 RedAO= T EigKep= 5.96D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556312/Gau-5870.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000050 0.000024 -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= 11988003. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 277 241. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1996. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1975 1488. Error on total polarization charges = 0.00543 SCF Done: E(RB3LYP) = -704.299429405 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0093 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 -0.000019300 0.000008673 0.000000150 2 6 0.000010348 0.000011416 0.000004092 3 6 0.000003149 -0.000000332 0.000004420 4 6 0.000000974 -0.000006994 -0.000012188 5 6 0.000003146 -0.000008446 0.000008250 6 6 0.000011241 -0.000001089 -0.000004560 7 6 0.000028007 -0.000024851 -0.000020174 8 8 -0.000016030 -0.000006529 0.000016949 9 8 -0.000015743 0.000021075 -0.000012668 10 6 -0.000008838 -0.000017224 0.000025568 11 6 0.000000396 0.000003746 0.000003115 12 1 0.000001879 0.000004163 0.000000694 13 1 -0.000003431 0.000009305 0.000000894 14 1 0.000004106 0.000006764 -0.000001157 15 1 0.000004253 -0.000001914 -0.000004594 16 1 -0.000000536 -0.000000417 -0.000003575 17 1 0.000001980 -0.000014806 -0.000006554 18 1 0.000005497 -0.000012992 -0.000002203 19 1 0.000003829 0.000001090 -0.000000292 20 1 0.000001115 0.000007200 0.000000714 21 7 -0.000004994 0.000007752 -0.000003816 22 8 -0.000006456 0.000006433 0.000000774 23 8 -0.000016514 0.000003393 0.000007281 24 1 0.000011919 0.000004586 -0.000001120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028007 RMS 0.000009855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020681 RMS 0.000004780 Search for a local minimum. Step number 13 out of a maximum of 126 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 3 5 4 6 7 8 9 10 11 12 13 DE= 2.81D-08 DEPred=-7.85D-08 R=-3.57D-01 Trust test=-3.57D-01 RLast= 4.80D-03 DXMaxT set to 1.26D-01 ITU= -1 1 1 1 1 1 1 1 -1 0 -1 -1 0 Eigenvalues --- 0.00189 0.00361 0.00450 0.00604 0.01058 Eigenvalues --- 0.01650 0.01787 0.01884 0.02028 0.02169 Eigenvalues --- 0.02233 0.02267 0.02586 0.03457 0.04709 Eigenvalues --- 0.05296 0.05478 0.05669 0.05923 0.06304 Eigenvalues --- 0.07085 0.08060 0.11188 0.13528 0.14291 Eigenvalues --- 0.15221 0.15979 0.15998 0.16006 0.16026 Eigenvalues --- 0.16044 0.16112 0.19527 0.20977 0.21933 Eigenvalues --- 0.21974 0.22968 0.24320 0.24819 0.24991 Eigenvalues --- 0.25670 0.28355 0.29301 0.31314 0.32077 Eigenvalues --- 0.33327 0.33528 0.34281 0.34330 0.34339 Eigenvalues --- 0.34438 0.34471 0.34723 0.35063 0.35191 Eigenvalues --- 0.35293 0.35406 0.37235 0.41851 0.42443 Eigenvalues --- 0.47591 0.51010 0.59951 0.98855 0.99952 Eigenvalues --- 1.01295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.11330661D-08. 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 8 DidBck=F Rises=F RFO-DIIS coefs: 1.33714 -0.14862 -0.32025 0.13871 -0.00699 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00074893 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79752 0.00001 -0.00001 -0.00000 -0.00001 2.79751 R2 2.80936 0.00001 0.00007 -0.00002 0.00005 2.80941 R3 2.95425 0.00001 0.00011 -0.00002 0.00009 2.95433 R4 2.09160 -0.00000 -0.00002 -0.00000 -0.00002 2.09159 R5 2.58681 0.00000 0.00007 -0.00005 0.00002 2.58683 R6 2.05070 0.00000 0.00001 -0.00001 0.00001 2.05070 R7 2.66202 0.00000 -0.00005 0.00003 -0.00002 2.66201 R8 2.04733 0.00000 0.00002 -0.00001 0.00000 2.04734 R9 2.68103 -0.00001 0.00012 -0.00009 0.00002 2.68106 R10 2.05252 0.00000 0.00001 -0.00001 0.00001 2.05253 R11 2.58054 0.00000 -0.00004 0.00002 -0.00002 2.58052 R12 2.04822 0.00000 0.00001 -0.00000 0.00001 2.04823 R13 2.84622 -0.00000 -0.00014 0.00010 -0.00005 2.84617 R14 2.29217 -0.00002 0.00003 -0.00003 -0.00001 2.29216 R15 2.50887 0.00002 0.00004 0.00000 0.00004 2.50891 R16 2.76807 -0.00002 -0.00023 0.00010 -0.00013 2.76794 R17 2.85972 0.00000 0.00011 -0.00007 0.00004 2.85975 R18 2.06532 0.00001 0.00003 -0.00001 0.00002 2.06534 R19 2.06544 -0.00000 0.00001 -0.00001 0.00000 2.06544 R20 2.06858 -0.00000 -0.00003 0.00002 -0.00001 2.06857 R21 2.06765 0.00000 0.00001 -0.00000 0.00000 2.06765 R22 2.06767 0.00000 0.00000 -0.00000 0.00000 2.06768 R23 2.29827 0.00000 0.00003 -0.00003 0.00000 2.29827 R24 2.29942 -0.00000 -0.00002 -0.00000 -0.00002 2.29941 A1 2.04581 -0.00001 -0.00003 0.00000 -0.00003 2.04578 A2 1.89400 0.00000 0.00003 -0.00005 -0.00002 1.89399 A3 1.85788 0.00000 0.00009 -0.00001 0.00008 1.85796 A4 1.99025 0.00000 -0.00007 0.00003 -0.00003 1.99021 A5 1.86096 -0.00000 0.00010 -0.00007 0.00003 1.86099 A6 1.79220 0.00000 -0.00012 0.00011 -0.00002 1.79219 A7 2.10838 0.00000 0.00005 -0.00002 0.00003 2.10841 A8 2.04469 -0.00000 0.00001 -0.00002 -0.00000 2.04469 A9 2.13003 -0.00000 -0.00007 0.00004 -0.00003 2.13000 A10 2.07691 -0.00000 -0.00003 0.00001 -0.00002 2.07690 A11 2.10837 -0.00000 -0.00007 0.00004 -0.00003 2.10835 A12 2.09634 0.00000 0.00009 -0.00005 0.00004 2.09638 A13 2.14421 0.00000 -0.00001 0.00001 0.00000 2.14421 A14 2.07405 -0.00000 0.00012 -0.00009 0.00004 2.07408 A15 2.06483 -0.00000 -0.00012 0.00008 -0.00004 2.06479 A16 2.09784 -0.00000 0.00001 -0.00001 0.00000 2.09784 A17 2.09536 0.00000 -0.00017 0.00013 -0.00004 2.09532 A18 2.08997 -0.00000 0.00016 -0.00012 0.00003 2.09000 A19 2.08620 0.00000 0.00001 -0.00000 0.00001 2.08622 A20 2.11335 -0.00001 -0.00008 0.00004 -0.00004 2.11331 A21 2.07981 0.00000 0.00008 -0.00005 0.00003 2.07984 A22 2.13103 -0.00000 -0.00004 0.00003 -0.00001 2.13102 A23 1.93846 -0.00001 0.00004 -0.00006 -0.00002 1.93844 A24 2.21341 0.00002 0.00000 0.00003 0.00003 2.21344 A25 2.03977 -0.00000 0.00007 -0.00005 0.00001 2.03978 A26 1.87427 0.00000 0.00004 -0.00000 0.00004 1.87431 A27 1.87912 -0.00000 0.00007 -0.00006 0.00001 1.87913 A28 1.87726 0.00000 0.00011 -0.00001 0.00009 1.87735 A29 1.96596 -0.00000 -0.00008 0.00002 -0.00005 1.96591 A30 1.96574 0.00000 -0.00004 0.00003 -0.00001 1.96573 A31 1.89737 -0.00000 -0.00008 0.00002 -0.00006 1.89731 A32 1.90219 -0.00000 0.00004 -0.00005 -0.00001 1.90218 A33 1.93795 0.00000 -0.00004 0.00004 -0.00000 1.93794 A34 1.93860 0.00000 -0.00003 0.00004 0.00001 1.93861 A35 1.89144 0.00000 0.00003 -0.00002 0.00001 1.89145 A36 1.89125 -0.00000 0.00002 -0.00002 0.00000 1.89125 A37 1.90124 -0.00000 -0.00002 0.00001 -0.00001 1.90124 A38 2.01183 0.00001 -0.00009 0.00008 -0.00001 2.01182 A39 2.04574 0.00000 -0.00002 0.00002 0.00000 2.04575 A40 2.22545 -0.00001 0.00011 -0.00011 0.00001 2.22545 D1 0.13347 -0.00000 -0.00019 0.00010 -0.00009 0.13338 D2 -3.02135 -0.00000 0.00000 0.00002 0.00002 -3.02133 D3 2.41876 -0.00000 -0.00028 0.00010 -0.00018 2.41858 D4 -0.73606 -0.00000 -0.00009 0.00002 -0.00007 -0.73613 D5 -1.94632 0.00000 -0.00037 0.00020 -0.00017 -1.94649 D6 1.18204 0.00000 -0.00017 0.00012 -0.00006 1.18198 D7 -0.09915 0.00000 0.00030 -0.00018 0.00013 -0.09902 D8 3.13712 0.00000 0.00014 -0.00003 0.00010 3.13722 D9 -2.33917 0.00000 0.00035 -0.00014 0.00021 -2.33896 D10 0.89710 0.00000 0.00019 0.00000 0.00019 0.89729 D11 1.97901 -0.00000 0.00047 -0.00024 0.00023 1.97924 D12 -1.06791 -0.00000 0.00031 -0.00010 0.00021 -1.06770 D13 0.98531 0.00000 -0.00006 0.00005 -0.00001 0.98530 D14 -2.13859 0.00001 -0.00013 0.00012 -0.00000 -2.13859 D15 -2.98277 -0.00000 -0.00014 0.00004 -0.00010 -2.98286 D16 0.17651 0.00000 -0.00020 0.00011 -0.00008 0.17643 D17 -0.97689 -0.00000 -0.00012 0.00003 -0.00009 -0.97698 D18 2.18239 -0.00000 -0.00018 0.00010 -0.00008 2.18231 D19 -0.10464 0.00000 -0.00002 0.00001 -0.00001 -0.10465 D20 3.09684 0.00000 0.00005 -0.00003 0.00002 3.09686 D21 3.05084 -0.00000 -0.00023 0.00010 -0.00012 3.05071 D22 -0.03087 -0.00000 -0.00015 0.00006 -0.00009 -0.03096 D23 0.04078 0.00000 0.00014 -0.00006 0.00008 0.04085 D24 -3.08488 0.00000 0.00015 -0.00005 0.00010 -3.08478 D25 3.12290 0.00000 0.00005 -0.00001 0.00004 3.12294 D26 -0.00276 0.00000 0.00007 -0.00001 0.00006 -0.00269 D27 -0.00787 -0.00000 -0.00002 -0.00002 -0.00004 -0.00791 D28 3.12639 -0.00000 -0.00005 0.00001 -0.00005 3.12634 D29 3.11787 -0.00000 -0.00004 -0.00003 -0.00007 3.11780 D30 -0.03106 -0.00000 -0.00007 -0.00000 -0.00007 -0.03113 D31 0.03964 -0.00000 -0.00020 0.00013 -0.00006 0.03958 D32 3.08839 -0.00000 -0.00005 0.00000 -0.00005 3.08835 D33 -3.09464 -0.00000 -0.00017 0.00011 -0.00005 -3.09469 D34 -0.04589 -0.00000 -0.00001 -0.00002 -0.00004 -0.04592 D35 -2.85244 -0.00000 0.00020 -0.00030 -0.00010 -2.85254 D36 0.31290 -0.00000 0.00005 -0.00017 -0.00012 0.31278 D37 0.38348 -0.00000 0.00004 -0.00016 -0.00012 0.38337 D38 -2.73436 -0.00000 -0.00011 -0.00003 -0.00014 -2.73450 D39 3.13535 0.00000 0.00029 -0.00017 0.00012 3.13547 D40 0.01889 0.00000 0.00014 -0.00004 0.00010 0.01899 D41 -3.13615 -0.00001 -0.00108 -0.00023 -0.00131 -3.13746 D42 -1.01488 -0.00001 -0.00111 -0.00024 -0.00135 -1.01623 D43 1.02707 -0.00001 -0.00111 -0.00026 -0.00137 1.02570 D44 -3.14053 -0.00000 -0.00003 -0.00006 -0.00010 -3.14063 D45 -1.05828 -0.00000 -0.00000 -0.00010 -0.00010 -1.05838 D46 1.06024 -0.00000 -0.00007 -0.00003 -0.00010 1.06014 D47 1.07670 -0.00000 -0.00010 0.00000 -0.00010 1.07661 D48 -3.12423 -0.00000 -0.00007 -0.00003 -0.00010 -3.12433 D49 -1.00571 -0.00000 -0.00014 0.00004 -0.00010 -1.00581 D50 -1.07700 0.00000 0.00010 -0.00006 0.00003 -1.07696 D51 1.00525 0.00000 0.00013 -0.00010 0.00003 1.00528 D52 3.12377 0.00000 0.00006 -0.00003 0.00003 3.12380 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003194 0.001800 NO RMS Displacement 0.000749 0.001200 YES Predicted change in Energy=-1.989853D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011108 -0.111414 0.003830 2 6 0 0.000657 -0.115914 1.484153 3 6 0 1.171988 0.034909 2.176326 4 6 0 2.386829 0.067364 1.463959 5 6 0 2.451040 -0.001355 0.048326 6 6 0 1.305542 -0.113218 -0.686562 7 6 0 1.395210 -0.114582 -2.190020 8 8 0 2.416477 -0.408917 -2.774532 9 8 0 0.247239 0.267241 -2.736868 10 6 0 0.195759 0.319254 -4.199767 11 6 0 -1.192421 0.780607 -4.587370 12 1 0 -1.260171 0.827919 -5.678886 13 1 0 -1.953607 0.083405 -4.224496 14 1 0 -1.402599 1.776367 -4.185513 15 1 0 0.976437 1.006813 -4.534882 16 1 0 0.425963 -0.681642 -4.573706 17 1 0 3.410387 0.041691 -0.454254 18 1 0 3.318049 0.133302 2.019121 19 1 0 1.175581 0.072928 3.259056 20 1 0 -0.954336 -0.230459 1.986642 21 7 0 -0.989555 -1.227005 -0.488321 22 8 0 -2.127490 -1.142108 -0.067577 23 8 0 -0.533242 -2.082844 -1.223103 24 1 0 -0.528186 0.817938 -0.302737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480377 0.000000 3 C 2.478077 1.368893 0.000000 4 C 2.813190 2.393286 1.408672 0.000000 5 C 2.465008 2.842376 2.483077 1.418754 0.000000 6 C 1.486677 2.532733 2.869826 2.413820 1.365554 7 C 2.605900 3.929927 4.374603 3.790511 2.477456 8 O 3.701481 4.904940 5.124131 4.265269 2.852337 9 O 2.778767 4.245543 5.004859 4.718553 3.561768 10 C 4.230661 5.703892 6.456658 6.077995 4.820308 11 C 4.823932 6.252246 7.203754 7.066705 5.947768 12 H 5.893706 7.334142 8.261272 8.056009 6.874717 13 H 4.657252 6.037181 7.123357 7.155289 6.137191 14 H 4.801100 6.139623 7.080548 7.014056 5.994683 15 H 4.777613 6.200117 6.784037 6.233608 4.919009 16 H 4.633576 6.099065 6.828831 6.392136 5.091847 17 H 3.455417 3.925369 3.454045 2.174366 1.083875 18 H 3.899303 3.369479 2.154059 1.086151 2.157283 19 H 3.469685 2.136911 1.083404 2.165532 3.455590 20 H 2.198954 1.085185 2.151199 3.394890 3.925066 21 N 1.563366 2.470971 3.655823 4.109350 3.691599 22 O 2.355102 2.826650 4.160171 4.918079 4.719925 23 O 2.380026 3.388672 4.353022 4.513370 3.854227 24 H 1.106819 2.084402 3.106361 3.490256 3.109707 6 7 8 9 10 6 C 0.000000 7 C 1.506130 0.000000 8 O 2.383533 1.212961 0.000000 9 O 2.338485 1.327656 2.272488 0.000000 10 C 3.709617 2.380331 2.737355 1.464728 0.000000 11 C 4.717526 3.639297 4.210165 2.400109 1.513317 12 H 5.691390 4.484589 4.845903 3.352926 2.136883 13 H 4.814322 3.923374 4.630595 2.662810 2.162409 14 H 4.811156 3.922425 4.620787 2.664206 2.162899 15 H 4.021486 2.632732 2.678963 2.076428 1.092931 16 H 4.025749 2.634949 2.696952 2.075162 1.092985 17 H 2.123285 2.664254 2.564097 3.907264 4.943657 18 H 3.381076 4.634180 4.907743 5.662795 6.961166 19 H 3.952144 5.456723 6.178687 6.070477 7.526937 20 H 3.502401 4.793568 5.836352 4.899289 6.316373 21 N 2.558768 3.133747 4.182951 2.969578 4.191744 22 O 3.636959 4.239103 5.339739 3.840667 4.960652 23 O 2.747441 2.920258 3.729584 2.902333 3.893847 24 H 2.092112 2.851470 4.035589 2.613340 3.994950 11 12 13 14 15 11 C 0.000000 12 H 1.094640 0.000000 13 H 1.094154 1.774939 0.000000 14 H 1.094168 1.774825 1.780800 0.000000 15 H 2.181254 2.518563 3.087747 2.524695 0.000000 16 H 2.181175 2.518580 2.523807 3.088065 1.776348 17 H 6.230128 7.051883 6.556592 6.332159 4.848413 18 H 8.025526 8.983424 8.171634 7.967538 7.014352 19 H 8.226461 9.294607 8.111442 8.060418 7.852215 20 H 6.655567 7.744290 6.298832 6.505673 6.912959 21 N 4.568792 5.589089 4.074994 4.781221 5.022920 22 O 4.999972 6.009996 4.337291 5.099055 5.848850 23 O 4.466784 5.371682 3.964648 4.942182 4.774201 24 H 4.335975 5.425761 4.236928 4.093792 4.495622 16 17 18 19 20 16 H 0.000000 17 H 5.138082 0.000000 18 H 7.245251 2.476793 0.000000 19 H 7.904649 4.334052 2.476136 0.000000 20 H 6.719149 5.008278 4.287966 2.499526 0.000000 21 N 4.357922 4.579328 5.166542 4.518902 2.668293 22 O 5.199746 5.676177 5.969495 4.842838 2.535194 23 O 3.756325 4.544996 5.500523 5.259009 3.729761 24 H 4.626048 4.017198 4.544587 4.017989 2.553820 21 22 23 24 21 N 0.000000 22 O 1.216195 0.000000 23 O 1.216794 2.182167 0.000000 24 H 2.104541 2.540641 3.043294 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967821 0.575889 -0.395393 2 6 0 2.409353 0.851001 -0.589853 3 6 0 3.327142 -0.164174 -0.559026 4 6 0 2.899604 -1.461010 -0.212923 5 6 0 1.543857 -1.777051 0.060808 6 6 0 0.586952 -0.804493 0.004223 7 6 0 -0.854234 -1.178704 0.230894 8 8 0 -1.172510 -2.184359 0.829753 9 8 0 -1.670695 -0.293115 -0.327491 10 6 0 -3.108056 -0.539313 -0.190344 11 6 0 -3.829378 0.584386 -0.902471 12 1 0 -4.909018 0.426334 -0.815107 13 1 0 -3.585380 1.552978 -0.455853 14 1 0 -3.569335 0.607791 -1.965030 15 1 0 -3.319972 -1.518579 -0.626952 16 1 0 -3.336126 -0.575014 0.877984 17 1 0 1.263040 -2.794027 0.309180 18 1 0 3.638560 -2.253421 -0.137085 19 1 0 4.376904 0.031293 -0.742213 20 1 0 2.697087 1.882013 -0.768323 21 7 0 0.368459 1.692095 0.520557 22 8 0 0.519611 2.830035 0.118842 23 8 0 -0.172756 1.335712 1.550443 24 1 0 0.477470 0.770601 -1.368374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0295341 0.5488173 0.4071594 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.4178677271 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+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= 24. 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= 230 RedAO= T EigKep= 5.96D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556312/Gau-5870.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000061 0.000008 -0.000052 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= 11964027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1988. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1983 1385. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1988. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1990 511. Error on total polarization charges = 0.00543 SCF Done: E(RB3LYP) = -704.299429269 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0093 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 -0.000004036 0.000002625 -0.000005914 2 6 0.000009855 0.000007310 0.000010900 3 6 -0.000009106 -0.000001304 0.000000967 4 6 0.000008833 -0.000008426 -0.000020114 5 6 0.000009617 -0.000006939 0.000018037 6 6 -0.000009833 -0.000000576 0.000005819 7 6 0.000021379 -0.000021647 -0.000019518 8 8 -0.000017859 -0.000004896 0.000005644 9 8 -0.000002933 0.000010113 0.000009594 10 6 -0.000009308 -0.000009033 -0.000010879 11 6 0.000006669 0.000001930 0.000008278 12 1 0.000000821 0.000004376 -0.000001193 13 1 -0.000002627 0.000008921 0.000000761 14 1 0.000005355 0.000006213 -0.000001235 15 1 0.000002108 -0.000003131 -0.000001062 16 1 -0.000004450 -0.000001118 0.000000766 17 1 -0.000002209 -0.000014618 -0.000008231 18 1 0.000001644 -0.000011314 0.000000459 19 1 0.000007269 0.000000425 -0.000001664 20 1 0.000002016 0.000010011 -0.000000146 21 7 -0.000009180 0.000015677 0.000008374 22 8 -0.000000410 0.000008138 -0.000001853 23 8 -0.000013464 0.000001068 0.000002395 24 1 0.000009848 0.000006197 -0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021647 RMS 0.000008689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017171 RMS 0.000003298 Search for a local minimum. Step number 14 out of a maximum of 126 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 3 5 4 6 7 8 9 10 11 12 13 14 DE= 1.35D-07 DEPred=-1.99D-08 R=-6.79D+00 Trust test=-6.79D+00 RLast= 2.45D-03 DXMaxT set to 6.31D-02 ITU= -1 -1 1 1 1 1 1 1 1 -1 0 -1 -1 0 Eigenvalues --- 0.00188 0.00242 0.00393 0.00604 0.01057 Eigenvalues --- 0.01657 0.01791 0.01888 0.02029 0.02163 Eigenvalues --- 0.02244 0.02302 0.02584 0.03465 0.04631 Eigenvalues --- 0.05297 0.05546 0.05633 0.05923 0.06341 Eigenvalues --- 0.06969 0.08118 0.11149 0.13529 0.14379 Eigenvalues --- 0.15603 0.15977 0.15992 0.16013 0.16037 Eigenvalues --- 0.16059 0.16346 0.19498 0.21124 0.21911 Eigenvalues --- 0.22000 0.22939 0.24086 0.24946 0.25250 Eigenvalues --- 0.25739 0.28262 0.30565 0.31829 0.32940 Eigenvalues --- 0.33352 0.34204 0.34285 0.34330 0.34340 Eigenvalues --- 0.34442 0.34494 0.34890 0.35133 0.35243 Eigenvalues --- 0.35298 0.35413 0.38649 0.41972 0.42592 Eigenvalues --- 0.48073 0.51424 0.60026 0.97954 0.99163 Eigenvalues --- 1.01787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.12032312D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.17927 -1.23611 0.05684 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00093454 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79751 0.00001 -0.00001 0.00002 0.00001 2.79752 R2 2.80941 -0.00000 0.00005 -0.00003 0.00003 2.80944 R3 2.95433 0.00000 0.00010 -0.00008 0.00002 2.95435 R4 2.09159 -0.00000 -0.00002 0.00001 -0.00001 2.09157 R5 2.58683 -0.00001 0.00002 -0.00002 -0.00000 2.58683 R6 2.05070 -0.00000 0.00001 -0.00000 0.00000 2.05071 R7 2.66201 0.00001 -0.00001 0.00002 0.00001 2.66201 R8 2.04734 -0.00000 0.00000 -0.00000 0.00000 2.04734 R9 2.68106 -0.00001 0.00002 -0.00003 -0.00001 2.68104 R10 2.05253 -0.00000 0.00001 -0.00000 0.00000 2.05253 R11 2.58052 0.00001 -0.00002 0.00002 0.00000 2.58053 R12 2.04823 -0.00000 0.00001 -0.00001 0.00000 2.04823 R13 2.84617 0.00001 -0.00005 0.00007 0.00002 2.84619 R14 2.29216 -0.00002 -0.00001 -0.00001 -0.00002 2.29214 R15 2.50891 0.00000 0.00004 -0.00001 0.00003 2.50894 R16 2.76794 0.00001 -0.00013 0.00009 -0.00004 2.76789 R17 2.85975 -0.00001 0.00004 -0.00004 -0.00000 2.85975 R18 2.06534 0.00000 0.00003 -0.00000 0.00002 2.06536 R19 2.06544 -0.00000 0.00000 -0.00001 -0.00001 2.06544 R20 2.06857 0.00000 -0.00001 0.00001 0.00000 2.06857 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06768 -0.00000 0.00000 -0.00000 0.00000 2.06768 R23 2.29827 -0.00001 0.00000 -0.00001 -0.00000 2.29827 R24 2.29941 0.00000 -0.00002 0.00001 -0.00001 2.29940 A1 2.04578 -0.00000 -0.00003 0.00002 -0.00002 2.04577 A2 1.89399 0.00000 -0.00002 0.00002 -0.00000 1.89398 A3 1.85796 0.00000 0.00008 -0.00004 0.00004 1.85800 A4 1.99021 0.00000 -0.00004 0.00003 -0.00001 1.99020 A5 1.86099 -0.00000 0.00003 -0.00005 -0.00003 1.86096 A6 1.79219 0.00000 -0.00001 0.00003 0.00002 1.79221 A7 2.10841 -0.00000 0.00004 -0.00002 0.00002 2.10843 A8 2.04469 -0.00000 -0.00001 -0.00000 -0.00001 2.04468 A9 2.13000 0.00000 -0.00003 0.00002 -0.00001 2.13000 A10 2.07690 0.00000 -0.00002 0.00001 -0.00001 2.07689 A11 2.10835 0.00000 -0.00003 0.00003 0.00000 2.10835 A12 2.09638 -0.00000 0.00004 -0.00003 0.00000 2.09638 A13 2.14421 0.00000 0.00001 -0.00000 0.00000 2.14422 A14 2.07408 -0.00000 0.00003 -0.00004 -0.00001 2.07407 A15 2.06479 0.00000 -0.00004 0.00004 0.00000 2.06479 A16 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A17 2.09532 0.00001 -0.00003 0.00005 0.00002 2.09535 A18 2.09000 -0.00001 0.00003 -0.00005 -0.00003 2.08998 A19 2.08622 0.00000 0.00002 -0.00001 0.00001 2.08622 A20 2.11331 0.00000 -0.00005 0.00004 -0.00001 2.11330 A21 2.07984 -0.00000 0.00003 -0.00003 0.00000 2.07984 A22 2.13102 0.00000 -0.00001 0.00003 0.00002 2.13104 A23 1.93844 -0.00001 -0.00003 0.00002 -0.00002 1.93843 A24 2.21344 0.00000 0.00004 -0.00004 0.00000 2.21344 A25 2.03978 -0.00000 0.00001 -0.00002 -0.00001 2.03977 A26 1.87431 0.00000 0.00004 -0.00001 0.00003 1.87434 A27 1.87913 -0.00000 0.00000 -0.00002 -0.00002 1.87911 A28 1.87735 0.00000 0.00010 -0.00003 0.00007 1.87743 A29 1.96591 -0.00000 -0.00006 0.00001 -0.00004 1.96586 A30 1.96573 0.00000 -0.00001 0.00001 0.00000 1.96574 A31 1.89731 -0.00000 -0.00007 0.00003 -0.00004 1.89728 A32 1.90218 -0.00000 -0.00002 0.00000 -0.00002 1.90216 A33 1.93794 0.00000 0.00000 0.00000 0.00000 1.93795 A34 1.93861 0.00000 0.00002 0.00000 0.00002 1.93864 A35 1.89145 -0.00000 0.00001 -0.00001 -0.00000 1.89145 A36 1.89125 -0.00000 -0.00000 -0.00001 -0.00001 1.89124 A37 1.90124 -0.00000 -0.00001 0.00001 0.00000 1.90124 A38 2.01182 0.00001 -0.00000 0.00000 0.00000 2.01182 A39 2.04575 0.00000 0.00001 -0.00001 -0.00001 2.04574 A40 2.22545 -0.00001 -0.00000 0.00001 0.00001 2.22546 D1 0.13338 -0.00000 -0.00011 0.00006 -0.00005 0.13333 D2 -3.02133 -0.00000 0.00001 0.00000 0.00001 -3.02131 D3 2.41858 -0.00000 -0.00021 0.00013 -0.00008 2.41850 D4 -0.73613 -0.00000 -0.00009 0.00007 -0.00001 -0.73615 D5 -1.94649 0.00000 -0.00019 0.00015 -0.00004 -1.94653 D6 1.18198 0.00000 -0.00007 0.00009 0.00003 1.18201 D7 -0.09902 0.00000 0.00014 -0.00009 0.00005 -0.09897 D8 3.13722 0.00000 0.00012 -0.00007 0.00005 3.13728 D9 -2.33896 0.00000 0.00024 -0.00016 0.00008 -2.33888 D10 0.89729 0.00000 0.00022 -0.00014 0.00008 0.89737 D11 1.97924 -0.00000 0.00025 -0.00018 0.00007 1.97931 D12 -1.06770 -0.00000 0.00023 -0.00015 0.00008 -1.06763 D13 0.98530 0.00000 0.00003 0.00003 0.00006 0.98536 D14 -2.13859 0.00000 0.00005 0.00004 0.00010 -2.13850 D15 -2.98286 -0.00000 -0.00006 0.00009 0.00003 -2.98284 D16 0.17643 0.00000 -0.00004 0.00011 0.00006 0.17649 D17 -0.97698 -0.00000 -0.00005 0.00006 0.00000 -0.97698 D18 2.18231 -0.00000 -0.00003 0.00007 0.00004 2.18235 D19 -0.10465 0.00000 0.00000 0.00001 0.00001 -0.10465 D20 3.09686 0.00000 0.00004 -0.00001 0.00003 3.09689 D21 3.05071 0.00000 -0.00013 0.00006 -0.00006 3.05065 D22 -0.03096 0.00000 -0.00009 0.00005 -0.00004 -0.03100 D23 0.04085 0.00000 0.00008 -0.00004 0.00004 0.04090 D24 -3.08478 -0.00000 0.00011 -0.00006 0.00004 -3.08474 D25 3.12294 0.00000 0.00004 -0.00002 0.00002 3.12297 D26 -0.00269 0.00000 0.00007 -0.00005 0.00002 -0.00267 D27 -0.00791 -0.00000 -0.00005 0.00000 -0.00005 -0.00796 D28 3.12634 -0.00000 -0.00005 0.00002 -0.00004 3.12630 D29 3.11780 -0.00000 -0.00008 0.00003 -0.00005 3.11775 D30 -0.03113 0.00000 -0.00008 0.00004 -0.00004 -0.03117 D31 0.03958 0.00000 -0.00006 0.00006 0.00000 0.03958 D32 3.08835 0.00000 -0.00005 0.00004 -0.00000 3.08834 D33 -3.09469 -0.00000 -0.00006 0.00005 -0.00001 -3.09470 D34 -0.04592 0.00000 -0.00004 0.00003 -0.00002 -0.04594 D35 -2.85254 -0.00000 -0.00016 -0.00007 -0.00023 -2.85277 D36 0.31278 -0.00000 -0.00018 -0.00003 -0.00021 0.31257 D37 0.38337 -0.00000 -0.00017 -0.00005 -0.00022 0.38314 D38 -2.73450 -0.00000 -0.00019 -0.00001 -0.00021 -2.73470 D39 3.13547 -0.00000 0.00011 -0.00005 0.00006 3.13553 D40 0.01899 0.00000 0.00009 -0.00002 0.00008 0.01907 D41 -3.13746 -0.00000 -0.00142 -0.00009 -0.00151 -3.13896 D42 -1.01623 -0.00000 -0.00146 -0.00009 -0.00155 -1.01778 D43 1.02570 -0.00000 -0.00149 -0.00008 -0.00157 1.02414 D44 -3.14063 -0.00000 -0.00011 -0.00002 -0.00013 -3.14076 D45 -1.05838 -0.00000 -0.00011 -0.00003 -0.00014 -1.05852 D46 1.06014 -0.00000 -0.00011 -0.00001 -0.00012 1.06002 D47 1.07661 0.00000 -0.00010 0.00000 -0.00010 1.07650 D48 -3.12433 -0.00000 -0.00011 -0.00000 -0.00011 -3.12444 D49 -1.00581 0.00000 -0.00010 0.00001 -0.00009 -1.00590 D50 -1.07696 0.00000 0.00003 -0.00005 -0.00002 -1.07699 D51 1.00528 -0.00000 0.00003 -0.00006 -0.00003 1.00525 D52 3.12380 0.00000 0.00003 -0.00005 -0.00001 3.12379 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004103 0.001800 NO RMS Displacement 0.000935 0.001200 YES Predicted change in Energy=-1.056366D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011042 -0.110951 0.003805 2 6 0 0.000690 -0.115614 1.484133 3 6 0 1.172058 0.034647 2.176364 4 6 0 2.386936 0.066682 1.464034 5 6 0 2.451163 -0.001848 0.048400 6 6 0 1.305645 -0.113159 -0.686543 7 6 0 1.395360 -0.114325 -2.190007 8 8 0 2.416578 -0.408738 -2.774538 9 8 0 0.247452 0.267788 -2.736825 10 6 0 0.195995 0.319942 -4.199697 11 6 0 -1.192749 0.779544 -4.587362 12 1 0 -1.260400 0.827039 -5.678878 13 1 0 -1.953055 0.081234 -4.224775 14 1 0 -1.404322 1.774925 -4.185297 15 1 0 0.975781 1.008610 -4.534646 16 1 0 0.427573 -0.680557 -4.573839 17 1 0 3.410533 0.040890 -0.454167 18 1 0 3.318165 0.132131 2.019242 19 1 0 1.175631 0.072520 3.259100 20 1 0 -0.954360 -0.229881 1.986581 21 7 0 -0.989860 -1.226170 -0.488484 22 8 0 -2.127789 -1.140902 -0.067804 23 8 0 -0.533787 -2.082137 -1.223264 24 1 0 -0.527756 0.818612 -0.302716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480382 0.000000 3 C 2.478092 1.368892 0.000000 4 C 2.813205 2.393284 1.408676 0.000000 5 C 2.465025 2.842375 2.483077 1.418746 0.000000 6 C 1.486691 2.532735 2.869830 2.413817 1.365556 7 C 2.605915 3.929938 4.374615 3.790515 2.477467 8 O 3.701514 4.904969 5.124144 4.265255 2.852321 9 O 2.778725 4.245513 5.004865 4.718586 3.561815 10 C 4.230598 5.703838 6.456643 6.078010 4.820338 11 C 4.823715 6.252092 7.203830 7.066945 5.948021 12 H 5.893522 7.334008 8.261329 8.056202 6.874916 13 H 4.657170 6.037177 7.123418 7.155298 6.137106 14 H 4.800659 6.139270 7.080751 7.014747 5.995488 15 H 4.777528 6.200031 6.784157 6.233999 4.919562 16 H 4.633752 6.099215 6.828691 6.391665 5.091234 17 H 3.455426 3.925370 3.454055 2.174376 1.083877 18 H 3.899320 3.369475 2.154058 1.086152 2.157281 19 H 3.469698 2.136911 1.083404 2.165538 3.455590 20 H 2.198953 1.085186 2.151196 3.394887 3.925064 21 N 1.563376 2.470980 3.655812 4.109324 3.691592 22 O 2.355110 2.826684 4.160192 4.918082 4.719931 23 O 2.380028 3.388639 4.352947 4.513271 3.854174 24 H 1.106813 2.084434 3.106414 3.490306 3.109727 6 7 8 9 10 6 C 0.000000 7 C 1.506140 0.000000 8 O 2.383541 1.212947 0.000000 9 O 2.338493 1.327672 2.272491 0.000000 10 C 3.709602 2.380318 2.737342 1.464705 0.000000 11 C 4.717550 3.639315 4.210176 2.400117 1.513316 12 H 5.691394 4.484578 4.845875 3.352917 2.136869 13 H 4.814146 3.923061 4.630006 2.662899 2.162412 14 H 4.811451 3.922839 4.621461 2.664187 2.162914 15 H 4.021825 2.633317 2.680065 2.076401 1.092942 16 H 4.025423 2.634366 2.695832 2.075192 1.092982 17 H 2.123272 2.664237 2.564027 3.907312 4.943695 18 H 3.381076 4.634189 4.907721 5.662849 6.961208 19 H 3.952148 5.456736 6.178701 6.070483 7.526922 20 H 3.502404 4.793582 5.836392 4.899244 6.316300 21 N 2.558781 3.133792 4.183068 2.969493 4.191636 22 O 3.636971 4.239126 5.339827 3.840553 4.960501 23 O 2.747445 2.920357 3.729795 2.902300 3.893805 24 H 2.092099 2.851424 4.035517 2.613282 3.994865 11 12 13 14 15 11 C 0.000000 12 H 1.094641 0.000000 13 H 1.094153 1.774939 0.000000 14 H 1.094168 1.774820 1.780802 0.000000 15 H 2.181232 2.518480 3.087738 2.524713 0.000000 16 H 2.181174 2.518573 2.523799 3.088073 1.776331 17 H 6.230499 7.052181 6.556462 6.333328 4.849207 18 H 8.025877 8.983719 8.171665 7.968498 7.014872 19 H 8.226547 9.294676 8.111544 8.060607 7.852304 20 H 6.655261 7.744030 6.298820 6.504905 6.912721 21 N 4.567806 5.588295 4.073932 4.779621 5.022889 22 O 4.998882 6.009102 4.336423 5.096980 5.848524 23 O 4.465490 5.370639 3.962773 4.940486 4.774596 24 H 4.336120 5.425860 4.237659 4.093573 4.495104 16 17 18 19 20 16 H 0.000000 17 H 5.137143 0.000000 18 H 7.244633 2.476814 0.000000 19 H 7.904534 4.334067 2.476136 0.000000 20 H 6.719521 5.008278 4.287958 2.499522 0.000000 21 N 4.358547 4.579309 5.166503 4.518887 2.668296 22 O 5.200591 5.676171 5.969488 4.842858 2.535231 23 O 3.756993 4.544932 5.500396 5.258920 3.729723 24 H 4.626301 4.017202 4.544651 4.018049 2.553861 21 22 23 24 21 N 0.000000 22 O 1.216193 0.000000 23 O 1.216791 2.182167 0.000000 24 H 2.104563 2.540666 3.043319 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967758 0.575949 -0.395454 2 6 0 2.409275 0.851336 -0.589679 3 6 0 3.327276 -0.163639 -0.558623 4 6 0 2.899945 -1.460545 -0.212513 5 6 0 1.544215 -1.776868 0.060943 6 6 0 0.587109 -0.804518 0.004128 7 6 0 -0.854052 -1.179036 0.230504 8 8 0 -1.172252 -2.184845 0.829119 9 8 0 -1.670581 -0.293483 -0.327876 10 6 0 -3.107898 -0.539916 -0.190942 11 6 0 -3.829367 0.584898 -0.901155 12 1 0 -4.908985 0.426574 -0.813993 13 1 0 -3.585456 1.552768 -0.452930 14 1 0 -3.569399 0.610114 -1.963692 15 1 0 -3.319847 -1.518474 -0.629147 16 1 0 -3.335894 -0.577412 0.877338 17 1 0 1.263541 -2.793888 0.309301 18 1 0 3.639066 -2.252783 -0.136451 19 1 0 4.377031 0.032044 -0.741615 20 1 0 2.696832 1.882406 -0.768107 21 7 0 0.368039 1.692043 0.520416 22 8 0 0.518987 2.830010 0.118703 23 8 0 -0.173181 1.335551 1.550258 24 1 0 0.477496 0.770523 -1.368501 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0296087 0.5488580 0.4071473 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.4229709904 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+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= 24. 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= 230 RedAO= T EigKep= 5.96D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556312/Gau-5870.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000070 0.000011 -0.000061 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= 11964027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1971. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1986 1406. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1983. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1859 1784. Error on total polarization charges = 0.00543 SCF Done: E(RB3LYP) = -704.299429080 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0093 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 0.000008588 0.000001537 -0.000007975 2 6 0.000004578 0.000003488 0.000008405 3 6 -0.000007285 -0.000001933 -0.000001932 4 6 0.000009465 -0.000006766 -0.000012237 5 6 0.000007179 -0.000007703 0.000007955 6 6 -0.000015347 -0.000003421 0.000006452 7 6 0.000000780 -0.000009961 -0.000008376 8 8 -0.000004785 -0.000009483 -0.000002829 9 8 0.000004088 0.000001852 0.000017752 10 6 -0.000003645 -0.000004315 -0.000024980 11 6 0.000005245 0.000003005 0.000007205 12 1 0.000000168 0.000004320 -0.000000518 13 1 -0.000002156 0.000008733 0.000001544 14 1 0.000006035 0.000006152 -0.000000488 15 1 0.000000776 -0.000005067 0.000001876 16 1 -0.000007000 -0.000002218 0.000003566 17 1 -0.000001757 -0.000014291 -0.000005576 18 1 0.000001004 -0.000011036 -0.000000517 19 1 0.000007609 0.000000069 -0.000001846 20 1 0.000002383 0.000012375 -0.000000066 21 7 -0.000005770 0.000018071 0.000013781 22 8 -0.000001671 0.000009227 -0.000002397 23 8 -0.000013940 0.000000012 0.000000019 24 1 0.000005456 0.000007353 0.000001183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024980 RMS 0.000007638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014248 RMS 0.000002696 Search for a local minimum. Step number 15 out of a maximum of 126 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 3 5 4 6 7 8 9 10 11 12 13 14 15 DE= 1.89D-07 DEPred=-1.06D-08 R=-1.79D+01 Trust test=-1.79D+01 RLast= 2.74D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 1 1 1 1 1 1 -1 0 -1 -1 0 Eigenvalues --- 0.00169 0.00195 0.00380 0.00605 0.01036 Eigenvalues --- 0.01678 0.01792 0.01895 0.02044 0.02149 Eigenvalues --- 0.02237 0.02268 0.02580 0.03465 0.04701 Eigenvalues --- 0.05310 0.05560 0.05677 0.05923 0.06378 Eigenvalues --- 0.06992 0.08152 0.11109 0.13524 0.14011 Eigenvalues --- 0.14973 0.15983 0.15992 0.16018 0.16034 Eigenvalues --- 0.16063 0.16302 0.19510 0.21202 0.21938 Eigenvalues --- 0.22084 0.22956 0.23973 0.24948 0.25184 Eigenvalues --- 0.25876 0.28522 0.30462 0.31856 0.33274 Eigenvalues --- 0.33441 0.34284 0.34330 0.34339 0.34400 Eigenvalues --- 0.34414 0.34626 0.34856 0.35173 0.35302 Eigenvalues --- 0.35403 0.35715 0.39293 0.41432 0.42771 Eigenvalues --- 0.47222 0.51351 0.61331 0.97901 0.99193 Eigenvalues --- 1.02071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.68189669D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 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 DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00060522 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79752 0.00000 0.00000 0.00001 0.00001 2.79753 R2 2.80944 -0.00001 0.00000 -0.00001 -0.00001 2.80943 R3 2.95435 -0.00000 0.00000 -0.00001 -0.00001 2.95434 R4 2.09157 0.00000 0.00000 0.00000 0.00000 2.09158 R5 2.58683 -0.00001 0.00000 -0.00001 -0.00001 2.58682 R6 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05070 R7 2.66201 0.00000 0.00000 0.00002 0.00002 2.66203 R8 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R9 2.68104 -0.00001 0.00000 -0.00002 -0.00002 2.68102 R10 2.05253 -0.00000 0.00000 0.00000 0.00000 2.05253 R11 2.58053 0.00000 0.00000 0.00001 0.00001 2.58054 R12 2.04823 -0.00000 0.00000 0.00000 0.00000 2.04823 R13 2.84619 0.00001 0.00000 0.00002 0.00002 2.84622 R14 2.29214 -0.00000 0.00000 -0.00001 -0.00001 2.29213 R15 2.50894 -0.00001 0.00000 0.00001 0.00001 2.50894 R16 2.76789 0.00001 0.00000 0.00003 0.00003 2.76792 R17 2.85975 -0.00001 0.00000 -0.00002 -0.00002 2.85974 R18 2.06536 -0.00000 0.00000 0.00001 0.00001 2.06537 R19 2.06544 -0.00000 0.00000 -0.00001 -0.00001 2.06543 R20 2.06857 0.00000 0.00000 0.00000 0.00000 2.06858 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06768 -0.00000 0.00000 -0.00000 -0.00000 2.06768 R23 2.29827 -0.00001 0.00000 -0.00000 -0.00000 2.29827 R24 2.29940 0.00000 0.00000 0.00000 0.00000 2.29941 A1 2.04577 0.00000 0.00000 -0.00001 -0.00001 2.04576 A2 1.89398 -0.00000 0.00000 -0.00001 -0.00001 1.89398 A3 1.85800 -0.00000 0.00000 -0.00001 -0.00001 1.85800 A4 1.99020 0.00000 0.00000 0.00002 0.00002 1.99022 A5 1.86096 -0.00000 0.00000 -0.00002 -0.00002 1.86094 A6 1.79221 0.00000 0.00000 0.00003 0.00003 1.79224 A7 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A8 2.04468 -0.00000 0.00000 -0.00001 -0.00001 2.04467 A9 2.13000 0.00000 0.00000 0.00001 0.00001 2.13001 A10 2.07689 0.00000 0.00000 0.00000 0.00000 2.07690 A11 2.10835 0.00000 0.00000 0.00001 0.00001 2.10836 A12 2.09638 -0.00000 0.00000 -0.00002 -0.00002 2.09637 A13 2.14422 -0.00000 0.00000 0.00000 0.00000 2.14422 A14 2.07407 -0.00000 0.00000 -0.00002 -0.00002 2.07405 A15 2.06479 0.00000 0.00000 0.00002 0.00002 2.06481 A16 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A17 2.09535 0.00000 0.00000 0.00004 0.00004 2.09538 A18 2.08998 -0.00000 0.00000 -0.00003 -0.00003 2.08994 A19 2.08622 0.00000 0.00000 0.00001 0.00001 2.08623 A20 2.11330 0.00000 0.00000 0.00002 0.00002 2.11332 A21 2.07984 -0.00001 0.00000 -0.00002 -0.00002 2.07981 A22 2.13104 0.00000 0.00000 0.00001 0.00001 2.13105 A23 1.93843 -0.00000 0.00000 -0.00002 -0.00002 1.93841 A24 2.21344 -0.00000 0.00000 0.00001 0.00001 2.21345 A25 2.03977 -0.00000 0.00000 -0.00002 -0.00002 2.03975 A26 1.87434 -0.00000 0.00000 -0.00000 -0.00000 1.87434 A27 1.87911 -0.00000 0.00000 -0.00004 -0.00004 1.87907 A28 1.87743 0.00000 0.00000 0.00002 0.00002 1.87745 A29 1.96586 0.00000 0.00000 -0.00000 -0.00000 1.96586 A30 1.96574 0.00000 0.00000 0.00002 0.00002 1.96575 A31 1.89728 0.00000 0.00000 0.00001 0.00001 1.89728 A32 1.90216 -0.00000 0.00000 -0.00001 -0.00001 1.90215 A33 1.93795 -0.00000 0.00000 0.00000 0.00000 1.93795 A34 1.93864 0.00000 0.00000 0.00002 0.00002 1.93865 A35 1.89145 0.00000 0.00000 -0.00000 -0.00000 1.89144 A36 1.89124 -0.00000 0.00000 -0.00001 -0.00001 1.89123 A37 1.90124 0.00000 0.00000 0.00000 0.00000 1.90124 A38 2.01182 0.00001 0.00000 0.00001 0.00001 2.01184 A39 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A40 2.22546 -0.00001 0.00000 -0.00002 -0.00002 2.22545 D1 0.13333 -0.00000 0.00000 -0.00001 -0.00001 0.13332 D2 -3.02131 -0.00000 0.00000 -0.00002 -0.00002 -3.02134 D3 2.41850 0.00000 0.00000 0.00000 0.00000 2.41850 D4 -0.73615 0.00000 0.00000 -0.00001 -0.00001 -0.73616 D5 -1.94653 0.00000 0.00000 0.00003 0.00003 -1.94650 D6 1.18201 -0.00000 0.00000 0.00002 0.00002 1.18203 D7 -0.09897 -0.00000 0.00000 -0.00003 -0.00003 -0.09900 D8 3.13728 0.00000 0.00000 0.00001 0.00001 3.13729 D9 -2.33888 -0.00000 0.00000 -0.00003 -0.00003 -2.33891 D10 0.89737 0.00000 0.00000 0.00001 0.00001 0.89738 D11 1.97931 -0.00000 0.00000 -0.00006 -0.00006 1.97925 D12 -1.06763 -0.00000 0.00000 -0.00002 -0.00002 -1.06764 D13 0.98536 0.00000 0.00000 0.00011 0.00011 0.98546 D14 -2.13850 -0.00000 0.00000 0.00014 0.00014 -2.13836 D15 -2.98284 0.00000 0.00000 0.00011 0.00011 -2.98273 D16 0.17649 -0.00000 0.00000 0.00013 0.00013 0.17663 D17 -0.97698 0.00000 0.00000 0.00010 0.00010 -0.97687 D18 2.18235 -0.00000 0.00000 0.00013 0.00013 2.18248 D19 -0.10465 0.00000 0.00000 0.00003 0.00003 -0.10461 D20 3.09689 0.00000 0.00000 0.00001 0.00001 3.09691 D21 3.05065 0.00000 0.00000 0.00005 0.00005 3.05070 D22 -0.03100 0.00000 0.00000 0.00003 0.00003 -0.03097 D23 0.04090 -0.00000 0.00000 -0.00002 -0.00002 0.04088 D24 -3.08474 -0.00000 0.00000 -0.00001 -0.00001 -3.08475 D25 3.12297 0.00000 0.00000 0.00000 0.00000 3.12297 D26 -0.00267 0.00000 0.00000 0.00001 0.00001 -0.00266 D27 -0.00796 -0.00000 0.00000 -0.00002 -0.00002 -0.00798 D28 3.12630 0.00000 0.00000 -0.00001 -0.00001 3.12630 D29 3.11775 -0.00000 0.00000 -0.00003 -0.00003 3.11773 D30 -0.03117 0.00000 0.00000 -0.00001 -0.00001 -0.03118 D31 0.03958 0.00000 0.00000 0.00005 0.00005 0.03963 D32 3.08834 0.00000 0.00000 0.00001 0.00001 3.08835 D33 -3.09470 0.00000 0.00000 0.00003 0.00003 -3.09467 D34 -0.04594 0.00000 0.00000 -0.00001 -0.00001 -0.04595 D35 -2.85277 -0.00000 0.00000 -0.00024 -0.00024 -2.85300 D36 0.31257 -0.00000 0.00000 -0.00022 -0.00022 0.31236 D37 0.38314 -0.00000 0.00000 -0.00020 -0.00020 0.38295 D38 -2.73470 -0.00000 0.00000 -0.00017 -0.00017 -2.73488 D39 3.13553 -0.00000 0.00000 0.00002 0.00002 3.13555 D40 0.01907 0.00000 0.00000 0.00004 0.00004 0.01911 D41 -3.13896 -0.00000 0.00000 -0.00087 -0.00087 -3.13983 D42 -1.01778 -0.00000 0.00000 -0.00090 -0.00090 -1.01868 D43 1.02414 -0.00000 0.00000 -0.00090 -0.00090 1.02324 D44 -3.14076 -0.00000 0.00000 -0.00009 -0.00009 -3.14085 D45 -1.05852 -0.00000 0.00000 -0.00010 -0.00010 -1.05863 D46 1.06002 -0.00000 0.00000 -0.00008 -0.00008 1.05994 D47 1.07650 0.00000 0.00000 -0.00004 -0.00004 1.07646 D48 -3.12444 0.00000 0.00000 -0.00005 -0.00005 -3.12449 D49 -1.00590 0.00000 0.00000 -0.00003 -0.00003 -1.00593 D50 -1.07699 -0.00000 0.00000 -0.00006 -0.00006 -1.07705 D51 1.00525 -0.00000 0.00000 -0.00007 -0.00007 1.00518 D52 3.12379 -0.00000 0.00000 -0.00005 -0.00005 3.12374 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002686 0.001800 NO RMS Displacement 0.000605 0.001200 YES Predicted change in Energy=-4.127434D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010998 -0.110662 0.003802 2 6 0 0.000719 -0.115478 1.484137 3 6 0 1.172115 0.034415 2.176388 4 6 0 2.387013 0.066257 1.464068 5 6 0 2.451238 -0.002129 0.048440 6 6 0 1.305696 -0.113122 -0.686524 7 6 0 1.395458 -0.114144 -2.190000 8 8 0 2.416681 -0.408510 -2.774531 9 8 0 0.247569 0.268066 -2.736796 10 6 0 0.196149 0.320342 -4.199679 11 6 0 -1.192945 0.778841 -4.587362 12 1 0 -1.260538 0.826490 -5.678877 13 1 0 -1.952691 0.079813 -4.224985 14 1 0 -1.405406 1.773966 -4.185133 15 1 0 0.975380 1.009721 -4.534468 16 1 0 0.428599 -0.679905 -4.573940 17 1 0 3.410603 0.040450 -0.454149 18 1 0 3.318240 0.131424 2.019314 19 1 0 1.175707 0.072168 3.259127 20 1 0 -0.954370 -0.229539 1.986554 21 7 0 -0.990094 -1.225579 -0.488595 22 8 0 -2.128034 -1.140007 -0.068012 23 8 0 -0.534203 -2.081676 -1.223338 24 1 0 -0.527447 0.819081 -0.302625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480389 0.000000 3 C 2.478091 1.368886 0.000000 4 C 2.813208 2.393289 1.408684 0.000000 5 C 2.465031 2.842379 2.483073 1.418733 0.000000 6 C 1.486687 2.532733 2.869822 2.413809 1.365562 7 C 2.605935 3.929959 4.374619 3.790507 2.477465 8 O 3.701550 4.904997 5.124132 4.265209 2.852281 9 O 2.778699 4.245505 5.004873 4.718603 3.561840 10 C 4.230593 5.703848 6.456662 6.078032 4.820366 11 C 4.823588 6.252019 7.203888 7.067085 5.948164 12 H 5.893423 7.333951 8.261378 8.056318 6.875031 13 H 4.657154 6.037219 7.123486 7.155316 6.137057 14 H 4.800351 6.139039 7.080861 7.015140 5.995945 15 H 4.777456 6.199970 6.784210 6.234202 4.919862 16 H 4.633897 6.099340 6.828616 6.391376 5.090859 17 H 3.455417 3.925375 3.454068 2.174387 1.083877 18 H 3.899323 3.369469 2.154050 1.086152 2.157284 19 H 3.469703 2.136914 1.083404 2.165534 3.455577 20 H 2.198952 1.085186 2.151197 3.394898 3.925069 21 N 1.563369 2.470972 3.655799 4.109329 3.691612 22 O 2.355112 2.826733 4.160239 4.918130 4.719964 23 O 2.380023 3.388583 4.352873 4.513233 3.854192 24 H 1.106814 2.084436 3.106399 3.490277 3.109694 6 7 8 9 10 6 C 0.000000 7 C 1.506153 0.000000 8 O 2.383551 1.212941 0.000000 9 O 2.338493 1.327674 2.272493 0.000000 10 C 3.709614 2.380321 2.737341 1.464719 0.000000 11 C 4.717557 3.639313 4.210173 2.400118 1.513308 12 H 5.691398 4.484570 4.845863 3.352919 2.136855 13 H 4.814043 3.922867 4.629653 2.662947 2.162407 14 H 4.811594 3.923054 4.621834 2.664159 2.162917 15 H 4.022009 2.633641 2.680691 2.076387 1.092944 16 H 4.025238 2.634022 2.695180 2.075216 1.092978 17 H 2.123256 2.664186 2.563907 3.907309 4.943687 18 H 3.381080 4.634190 4.907677 5.662886 6.961251 19 H 3.952138 5.456738 6.178681 6.070495 7.526946 20 H 3.502399 4.793601 5.836433 4.899215 6.316292 21 N 2.558786 3.133835 4.183207 2.969376 4.191561 22 O 3.636970 4.239130 5.339922 3.840387 4.960354 23 O 2.747471 2.920481 3.730067 2.902242 3.893804 24 H 2.092079 2.851431 4.035491 2.613323 3.994917 11 12 13 14 15 11 C 0.000000 12 H 1.094643 0.000000 13 H 1.094153 1.774938 0.000000 14 H 1.094168 1.774816 1.780805 0.000000 15 H 2.181223 2.518447 3.087734 2.524727 0.000000 16 H 2.181175 2.518590 2.523783 3.088079 1.776334 17 H 6.230676 7.052318 6.556346 6.333977 4.849618 18 H 8.026090 8.983901 8.171698 7.969061 7.015159 19 H 8.226621 9.294741 8.111650 8.060724 7.852341 20 H 6.655083 7.743886 6.298854 6.504398 6.912556 21 N 4.567137 5.587768 4.073236 4.778509 5.022822 22 O 4.998089 6.008450 4.335796 5.095499 5.848225 23 O 4.464656 5.369992 3.961569 4.939352 4.774846 24 H 4.336298 5.426008 4.238248 4.093469 4.494811 16 17 18 19 20 16 H 0.000000 17 H 5.136529 0.000000 18 H 7.244258 2.476859 0.000000 19 H 7.904475 4.334073 2.476105 0.000000 20 H 6.719786 5.008285 4.287956 2.499539 0.000000 21 N 4.358956 4.579317 5.166508 4.518879 2.668283 22 O 5.201101 5.676185 5.969537 4.842926 2.535288 23 O 3.757457 4.544949 5.500356 5.258834 3.729660 24 H 4.626567 4.017146 4.544621 4.018046 2.553861 21 22 23 24 21 N 0.000000 22 O 1.216191 0.000000 23 O 1.216793 2.182159 0.000000 24 H 2.104581 2.540659 3.043378 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967734 0.575992 -0.395474 2 6 0 2.409248 0.851570 -0.589499 3 6 0 3.327376 -0.163278 -0.558286 4 6 0 2.900164 -1.460250 -0.212247 5 6 0 1.544448 -1.776753 0.061001 6 6 0 0.587223 -0.804520 0.004072 7 6 0 -0.853926 -1.179265 0.230243 8 8 0 -1.172062 -2.185232 0.828611 9 8 0 -1.670498 -0.293694 -0.328053 10 6 0 -3.107811 -0.540319 -0.191278 11 6 0 -3.829357 0.585196 -0.900282 12 1 0 -4.908964 0.426687 -0.813289 13 1 0 -3.585532 1.552603 -0.451011 14 1 0 -3.569403 0.611582 -1.962793 15 1 0 -3.319719 -1.518427 -0.630515 16 1 0 -3.335750 -0.578959 0.876969 17 1 0 1.263833 -2.793802 0.309309 18 1 0 3.639399 -2.252373 -0.136079 19 1 0 4.377136 0.032527 -0.741117 20 1 0 2.696680 1.882675 -0.767921 21 7 0 0.367746 1.692027 0.520279 22 8 0 0.518494 2.830000 0.118514 23 8 0 -0.173445 1.335503 1.550127 24 1 0 0.477595 0.770450 -1.368607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0296548 0.5488889 0.4071363 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.4262680722 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+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= 24. 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= 230 RedAO= T EigKep= 5.96D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556312/Gau-5870.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000044 0.000008 -0.000043 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11952048. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1978. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1982 1385. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1978. Iteration 1 A^-1*A deviation from orthogonality is 1.06D-15 for 1112 488. Error on total polarization charges = 0.00543 SCF Done: E(RB3LYP) = -704.299428952 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0093 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 0.000009728 0.000001972 -0.000005074 2 6 0.000000486 0.000003657 0.000003621 3 6 0.000000365 -0.000001063 -0.000002211 4 6 0.000005648 -0.000007616 -0.000001403 5 6 0.000002460 -0.000008744 -0.000003018 6 6 -0.000009374 -0.000004535 0.000002777 7 6 -0.000011704 -0.000002822 0.000002901 8 8 0.000001958 -0.000012779 -0.000007679 9 8 0.000007079 -0.000002486 0.000010734 10 6 -0.000000152 -0.000001953 -0.000016764 11 6 0.000002014 0.000004368 0.000002373 12 1 -0.000000344 0.000004276 0.000000356 13 1 -0.000001844 0.000008719 0.000002317 14 1 0.000006647 0.000006042 0.000000188 15 1 0.000000634 -0.000005999 0.000000743 16 1 -0.000007845 -0.000002946 0.000002909 17 1 -0.000000190 -0.000014233 -0.000002669 18 1 0.000002236 -0.000010616 -0.000002291 19 1 0.000006140 0.000000020 -0.000001350 20 1 0.000002539 0.000012013 0.000000879 21 7 -0.000003359 0.000013428 0.000009946 22 8 -0.000004885 0.000012914 0.000001007 23 8 -0.000011651 0.000002076 0.000000312 24 1 0.000003417 0.000006306 0.000001398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016764 RMS 0.000006259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010452 RMS 0.000001888 Search for a local minimum. Step number 16 out of a maximum of 126 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 3 5 4 6 7 8 9 10 11 12 13 14 15 16 DE= 1.28D-07 DEPred=-4.13D-09 R=-3.11D+01 Trust test=-3.11D+01 RLast= 1.64D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 1 1 1 1 1 1 1 -1 0 -1 -1 0 Eigenvalues --- 0.00147 0.00200 0.00371 0.00604 0.01026 Eigenvalues --- 0.01676 0.01789 0.01893 0.02028 0.02125 Eigenvalues --- 0.02197 0.02256 0.02593 0.03451 0.04732 Eigenvalues --- 0.05319 0.05384 0.05687 0.05924 0.06324 Eigenvalues --- 0.07168 0.08291 0.11078 0.13513 0.14019 Eigenvalues --- 0.14763 0.15984 0.15992 0.16019 0.16035 Eigenvalues --- 0.16064 0.16283 0.19534 0.21085 0.21930 Eigenvalues --- 0.22048 0.22873 0.23649 0.24883 0.25074 Eigenvalues --- 0.25766 0.29099 0.30689 0.32123 0.32873 Eigenvalues --- 0.33393 0.33551 0.34285 0.34331 0.34339 Eigenvalues --- 0.34428 0.34461 0.34978 0.35140 0.35257 Eigenvalues --- 0.35396 0.35455 0.36884 0.41812 0.42892 Eigenvalues --- 0.47233 0.51038 0.60849 0.99010 1.00753 Eigenvalues --- 1.02171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.12658195D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 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 DidBck=F Rises=T RFO-DIIS coefs: 1.36305 -0.36305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024097 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79753 0.00000 0.00000 0.00000 0.00001 2.79754 R2 2.80943 -0.00001 -0.00000 -0.00001 -0.00002 2.80941 R3 2.95434 -0.00000 -0.00001 -0.00001 -0.00001 2.95433 R4 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 R5 2.58682 -0.00000 -0.00000 -0.00000 -0.00001 2.58681 R6 2.05070 -0.00000 -0.00000 -0.00000 -0.00000 2.05070 R7 2.66203 -0.00000 0.00001 0.00000 0.00001 2.66203 R8 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 R9 2.68102 0.00000 -0.00001 0.00000 -0.00001 2.68101 R10 2.05253 -0.00000 0.00000 -0.00000 -0.00000 2.05253 R11 2.58054 0.00000 0.00000 0.00000 0.00001 2.58054 R12 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R13 2.84622 0.00000 0.00001 0.00001 0.00001 2.84623 R14 2.29213 0.00001 -0.00000 0.00001 0.00000 2.29213 R15 2.50894 -0.00001 0.00000 -0.00001 -0.00001 2.50893 R16 2.76792 0.00001 0.00001 0.00003 0.00004 2.76796 R17 2.85974 -0.00000 -0.00001 -0.00000 -0.00001 2.85973 R18 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R19 2.06543 -0.00000 -0.00000 -0.00000 -0.00001 2.06542 R20 2.06858 0.00000 0.00000 0.00000 0.00000 2.06858 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06768 -0.00000 -0.00000 -0.00000 -0.00000 2.06768 R23 2.29827 -0.00000 -0.00000 0.00000 -0.00000 2.29827 R24 2.29941 0.00000 0.00000 0.00000 0.00000 2.29941 A1 2.04576 0.00000 -0.00000 0.00001 0.00001 2.04577 A2 1.89398 -0.00000 -0.00000 -0.00001 -0.00001 1.89397 A3 1.85800 -0.00000 -0.00000 -0.00001 -0.00001 1.85798 A4 1.99022 0.00000 0.00001 0.00000 0.00001 1.99023 A5 1.86094 0.00000 -0.00001 0.00001 0.00000 1.86094 A6 1.79224 -0.00000 0.00001 -0.00000 0.00001 1.79224 A7 2.10843 -0.00000 -0.00000 -0.00000 -0.00001 2.10842 A8 2.04467 0.00000 -0.00000 0.00000 -0.00000 2.04467 A9 2.13001 0.00000 0.00000 0.00000 0.00001 2.13002 A10 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A11 2.10836 0.00000 0.00001 0.00001 0.00001 2.10837 A12 2.09637 -0.00000 -0.00001 -0.00001 -0.00001 2.09635 A13 2.14422 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A14 2.07405 -0.00000 -0.00001 -0.00000 -0.00001 2.07404 A15 2.06481 0.00000 0.00001 0.00001 0.00001 2.06483 A16 2.09784 0.00000 -0.00000 0.00000 -0.00000 2.09784 A17 2.09538 0.00000 0.00001 0.00000 0.00001 2.09540 A18 2.08994 -0.00000 -0.00001 -0.00000 -0.00001 2.08993 A19 2.08623 -0.00000 0.00000 -0.00000 -0.00000 2.08623 A20 2.11332 0.00000 0.00001 0.00001 0.00002 2.11333 A21 2.07981 -0.00000 -0.00001 -0.00001 -0.00002 2.07979 A22 2.13105 0.00000 0.00000 0.00000 0.00000 2.13105 A23 1.93841 0.00000 -0.00001 0.00001 0.00000 1.93841 A24 2.21345 -0.00000 0.00000 -0.00001 -0.00001 2.21344 A25 2.03975 0.00000 -0.00001 0.00000 -0.00000 2.03975 A26 1.87434 -0.00000 -0.00000 -0.00001 -0.00001 1.87432 A27 1.87907 -0.00000 -0.00001 -0.00001 -0.00002 1.87905 A28 1.87745 0.00000 0.00001 -0.00001 -0.00001 1.87744 A29 1.96586 0.00000 -0.00000 0.00001 0.00001 1.96587 A30 1.96575 0.00000 0.00001 0.00000 0.00001 1.96576 A31 1.89728 0.00000 0.00000 0.00002 0.00002 1.89730 A32 1.90215 0.00000 -0.00000 0.00001 0.00000 1.90215 A33 1.93795 -0.00000 0.00000 -0.00001 -0.00000 1.93795 A34 1.93865 -0.00000 0.00001 -0.00000 0.00000 1.93865 A35 1.89144 0.00000 -0.00000 0.00000 -0.00000 1.89144 A36 1.89123 0.00000 -0.00000 0.00000 -0.00000 1.89123 A37 1.90124 0.00000 0.00000 0.00000 0.00000 1.90125 A38 2.01184 0.00000 0.00001 0.00000 0.00001 2.01185 A39 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A40 2.22545 -0.00000 -0.00001 -0.00001 -0.00001 2.22543 D1 0.13332 0.00000 -0.00000 -0.00001 -0.00001 0.13331 D2 -3.02134 -0.00000 -0.00001 -0.00002 -0.00003 -3.02137 D3 2.41850 0.00000 0.00000 -0.00001 -0.00001 2.41849 D4 -0.73616 0.00000 -0.00000 -0.00002 -0.00002 -0.73618 D5 -1.94650 -0.00000 0.00001 -0.00002 -0.00001 -1.94651 D6 1.18203 -0.00000 0.00001 -0.00003 -0.00003 1.18200 D7 -0.09900 -0.00000 -0.00001 -0.00001 -0.00002 -0.09903 D8 3.13729 -0.00000 0.00000 -0.00001 -0.00001 3.13728 D9 -2.33891 -0.00000 -0.00001 -0.00001 -0.00002 -2.33893 D10 0.89738 0.00000 0.00000 -0.00001 -0.00001 0.89737 D11 1.97925 -0.00000 -0.00002 -0.00001 -0.00004 1.97921 D12 -1.06764 -0.00000 -0.00001 -0.00002 -0.00002 -1.06767 D13 0.98546 -0.00000 0.00004 0.00005 0.00009 0.98556 D14 -2.13836 -0.00000 0.00005 0.00005 0.00010 -2.13827 D15 -2.98273 0.00000 0.00004 0.00006 0.00010 -2.98263 D16 0.17663 -0.00000 0.00005 0.00006 0.00010 0.17673 D17 -0.97687 0.00000 0.00004 0.00007 0.00011 -0.97677 D18 2.18248 0.00000 0.00005 0.00007 0.00011 2.18260 D19 -0.10461 0.00000 0.00001 0.00002 0.00004 -0.10457 D20 3.09691 0.00000 0.00000 0.00001 0.00002 3.09692 D21 3.05070 0.00000 0.00002 0.00004 0.00006 3.05075 D22 -0.03097 0.00000 0.00001 0.00002 0.00003 -0.03094 D23 0.04088 -0.00000 -0.00001 -0.00002 -0.00002 0.04085 D24 -3.08475 -0.00000 -0.00000 -0.00004 -0.00004 -3.08479 D25 3.12297 -0.00000 0.00000 -0.00000 -0.00000 3.12296 D26 -0.00266 -0.00000 0.00000 -0.00002 -0.00002 -0.00268 D27 -0.00798 -0.00000 -0.00001 -0.00001 -0.00001 -0.00799 D28 3.12630 0.00000 -0.00000 0.00000 -0.00000 3.12630 D29 3.11773 0.00000 -0.00001 0.00001 0.00000 3.11773 D30 -0.03118 0.00000 -0.00001 0.00002 0.00001 -0.03117 D31 0.03963 0.00000 0.00002 0.00002 0.00003 0.03966 D32 3.08835 0.00000 0.00000 0.00002 0.00002 3.08837 D33 -3.09467 0.00000 0.00001 0.00001 0.00002 -3.09465 D34 -0.04595 0.00000 -0.00000 0.00001 0.00001 -0.04594 D35 -2.85300 -0.00000 -0.00009 -0.00005 -0.00013 -2.85314 D36 0.31236 -0.00000 -0.00008 -0.00005 -0.00013 0.31223 D37 0.38295 -0.00000 -0.00007 -0.00005 -0.00012 0.38283 D38 -2.73488 -0.00000 -0.00006 -0.00005 -0.00011 -2.73499 D39 3.13555 0.00000 0.00001 -0.00000 0.00001 3.13556 D40 0.01911 0.00000 0.00002 -0.00000 0.00001 0.01912 D41 -3.13983 -0.00000 -0.00032 0.00003 -0.00028 -3.14011 D42 -1.01868 -0.00000 -0.00033 0.00003 -0.00029 -1.01897 D43 1.02324 0.00000 -0.00033 0.00004 -0.00028 1.02295 D44 -3.14085 -0.00000 -0.00003 -0.00000 -0.00003 -3.14089 D45 -1.05863 0.00000 -0.00004 0.00000 -0.00004 -1.05866 D46 1.05994 -0.00000 -0.00003 -0.00000 -0.00003 1.05990 D47 1.07646 0.00000 -0.00001 0.00001 -0.00001 1.07646 D48 -3.12449 0.00000 -0.00002 0.00001 -0.00001 -3.12450 D49 -1.00593 0.00000 -0.00001 0.00001 -0.00001 -1.00594 D50 -1.07705 -0.00000 -0.00002 -0.00002 -0.00004 -1.07709 D51 1.00518 -0.00000 -0.00003 -0.00002 -0.00005 1.00514 D52 3.12374 -0.00000 -0.00002 -0.00003 -0.00004 3.12370 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001062 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-1.112919D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4804 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4867 -DE/DX = 0.0 ! ! R3 R(1,21) 1.5634 -DE/DX = 0.0 ! ! R4 R(1,24) 1.1068 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3689 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0852 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4087 -DE/DX = 0.0 ! ! R8 R(3,19) 1.0834 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4187 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0862 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3656 -DE/DX = 0.0 ! ! R12 R(5,17) 1.0839 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5062 -DE/DX = 0.0 ! ! R14 R(7,8) 1.2129 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3277 -DE/DX = 0.0 ! ! R16 R(9,10) 1.4647 -DE/DX = 0.0 ! ! R17 R(10,11) 1.5133 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0929 -DE/DX = 0.0 ! ! R19 R(10,16) 1.093 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0946 -DE/DX = 0.0 ! ! R21 R(11,13) 1.0942 -DE/DX = 0.0 ! ! R22 R(11,14) 1.0942 -DE/DX = 0.0 ! ! R23 R(21,22) 1.2162 -DE/DX = 0.0 ! ! R24 R(21,23) 1.2168 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.2134 -DE/DX = 0.0 ! ! A2 A(2,1,21) 108.5169 -DE/DX = 0.0 ! ! A3 A(2,1,24) 106.4555 -DE/DX = 0.0 ! ! A4 A(6,1,21) 114.0313 -DE/DX = 0.0 ! ! A5 A(6,1,24) 106.6241 -DE/DX = 0.0 ! ! A6 A(21,1,24) 102.6877 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.804 -DE/DX = 0.0 ! ! A8 A(1,2,20) 117.151 -DE/DX = 0.0 ! ! A9 A(3,2,20) 122.0406 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.9974 -DE/DX = 0.0 ! ! A11 A(2,3,19) 120.8002 -DE/DX = 0.0 ! ! A12 A(4,3,19) 120.113 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.8546 -DE/DX = 0.0 ! ! A14 A(3,4,18) 118.8343 -DE/DX = 0.0 ! ! A15 A(5,4,18) 118.305 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1973 -DE/DX = 0.0 ! ! A17 A(4,5,17) 120.0566 -DE/DX = 0.0 ! ! A18 A(6,5,17) 119.7448 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.5321 -DE/DX = 0.0 ! ! A20 A(1,6,7) 121.0842 -DE/DX = 0.0 ! ! A21 A(5,6,7) 119.1644 -DE/DX = 0.0 ! ! A22 A(6,7,8) 122.0999 -DE/DX = 0.0 ! ! A23 A(6,7,9) 111.0628 -DE/DX = 0.0 ! ! A24 A(8,7,9) 126.8213 -DE/DX = 0.0 ! ! A25 A(7,9,10) 116.8692 -DE/DX = 0.0 ! ! A26 A(9,10,11) 107.3915 -DE/DX = 0.0 ! ! A27 A(9,10,15) 107.6629 -DE/DX = 0.0 ! ! A28 A(9,10,16) 107.5697 -DE/DX = 0.0 ! ! A29 A(11,10,15) 112.6354 -DE/DX = 0.0 ! ! A30 A(11,10,16) 112.6294 -DE/DX = 0.0 ! ! A31 A(15,10,16) 108.7063 -DE/DX = 0.0 ! ! A32 A(10,11,12) 108.9849 -DE/DX = 0.0 ! ! A33 A(10,11,13) 111.0365 -DE/DX = 0.0 ! ! A34 A(10,11,14) 111.0765 -DE/DX = 0.0 ! ! A35 A(12,11,13) 108.3718 -DE/DX = 0.0 ! ! A36 A(12,11,14) 108.3598 -DE/DX = 0.0 ! ! A37 A(13,11,14) 108.9332 -DE/DX = 0.0 ! ! A38 A(1,21,22) 115.2698 -DE/DX = 0.0 ! ! A39 A(1,21,23) 117.2124 -DE/DX = 0.0 ! ! A40 A(22,21,23) 127.5086 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 7.6388 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) -173.1099 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 138.5698 -DE/DX = 0.0 ! ! D4 D(21,1,2,20) -42.1789 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) -111.5261 -DE/DX = 0.0 ! ! D6 D(24,1,2,20) 67.7252 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -5.6725 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 179.7534 -DE/DX = 0.0 ! ! D9 D(21,1,6,5) -134.0097 -DE/DX = 0.0 ! ! D10 D(21,1,6,7) 51.4162 -DE/DX = 0.0 ! ! D11 D(24,1,6,5) 113.4026 -DE/DX = 0.0 ! ! D12 D(24,1,6,7) -61.1715 -DE/DX = 0.0 ! ! D13 D(2,1,21,22) 56.463 -DE/DX = 0.0 ! ! D14 D(2,1,21,23) -122.5192 -DE/DX = 0.0 ! ! D15 D(6,1,21,22) -170.8979 -DE/DX = 0.0 ! ! D16 D(6,1,21,23) 10.1199 -DE/DX = 0.0 ! ! D17 D(24,1,21,22) -55.9708 -DE/DX = 0.0 ! ! D18 D(24,1,21,23) 125.047 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -5.9938 -DE/DX = 0.0 ! ! D20 D(1,2,3,19) 177.4396 -DE/DX = 0.0 ! ! D21 D(20,2,3,4) 174.7922 -DE/DX = 0.0 ! ! D22 D(20,2,3,19) -1.7744 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 2.3421 -DE/DX = 0.0 ! ! D24 D(2,3,4,18) -176.743 -DE/DX = 0.0 ! ! D25 D(19,3,4,5) 178.9328 -DE/DX = 0.0 ! ! D26 D(19,3,4,18) -0.1523 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.4572 -DE/DX = 0.0 ! ! D28 D(3,4,5,17) 179.1237 -DE/DX = 0.0 ! ! D29 D(18,4,5,6) 178.6325 -DE/DX = 0.0 ! ! D30 D(18,4,5,17) -1.7866 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 2.2706 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 176.9494 -DE/DX = 0.0 ! ! D33 D(17,5,6,1) -177.3116 -DE/DX = 0.0 ! ! D34 D(17,5,6,7) -2.6328 -DE/DX = 0.0 ! ! D35 D(1,6,7,8) -163.4651 -DE/DX = 0.0 ! ! D36 D(1,6,7,9) 17.8967 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 21.9413 -DE/DX = 0.0 ! ! D38 D(5,6,7,9) -156.6969 -DE/DX = 0.0 ! ! D39 D(6,7,9,10) 179.6537 -DE/DX = 0.0 ! ! D40 D(8,7,9,10) 1.0949 -DE/DX = 0.0 ! ! D41 D(7,9,10,11) -179.8991 -DE/DX = 0.0 ! ! D42 D(7,9,10,15) -58.3658 -DE/DX = 0.0 ! ! D43 D(7,9,10,16) 58.6271 -DE/DX = 0.0 ! ! D44 D(9,10,11,12) -179.9577 -DE/DX = 0.0 ! ! D45 D(9,10,11,13) -60.6548 -DE/DX = 0.0 ! ! D46 D(9,10,11,14) 60.7298 -DE/DX = 0.0 ! ! D47 D(15,10,11,12) 61.6768 -DE/DX = 0.0 ! ! D48 D(15,10,11,13) -179.0203 -DE/DX = 0.0 ! ! D49 D(15,10,11,14) -57.6357 -DE/DX = 0.0 ! ! D50 D(16,10,11,12) -61.7102 -DE/DX = 0.0 ! ! D51 D(16,10,11,13) 57.5927 -DE/DX = 0.0 ! ! D52 D(16,10,11,14) 178.9773 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010998 -0.110662 0.003802 2 6 0 0.000719 -0.115478 1.484137 3 6 0 1.172115 0.034415 2.176388 4 6 0 2.387013 0.066257 1.464068 5 6 0 2.451238 -0.002129 0.048440 6 6 0 1.305696 -0.113122 -0.686524 7 6 0 1.395458 -0.114144 -2.190000 8 8 0 2.416681 -0.408510 -2.774531 9 8 0 0.247569 0.268066 -2.736796 10 6 0 0.196149 0.320342 -4.199679 11 6 0 -1.192945 0.778841 -4.587362 12 1 0 -1.260538 0.826490 -5.678877 13 1 0 -1.952691 0.079813 -4.224985 14 1 0 -1.405406 1.773966 -4.185133 15 1 0 0.975380 1.009721 -4.534468 16 1 0 0.428599 -0.679905 -4.573940 17 1 0 3.410603 0.040450 -0.454149 18 1 0 3.318240 0.131424 2.019314 19 1 0 1.175707 0.072168 3.259127 20 1 0 -0.954370 -0.229539 1.986554 21 7 0 -0.990094 -1.225579 -0.488595 22 8 0 -2.128034 -1.140007 -0.068012 23 8 0 -0.534203 -2.081676 -1.223338 24 1 0 -0.527447 0.819081 -0.302625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480389 0.000000 3 C 2.478091 1.368886 0.000000 4 C 2.813208 2.393289 1.408684 0.000000 5 C 2.465031 2.842379 2.483073 1.418733 0.000000 6 C 1.486687 2.532733 2.869822 2.413809 1.365562 7 C 2.605935 3.929959 4.374619 3.790507 2.477465 8 O 3.701550 4.904997 5.124132 4.265209 2.852281 9 O 2.778699 4.245505 5.004873 4.718603 3.561840 10 C 4.230593 5.703848 6.456662 6.078032 4.820366 11 C 4.823588 6.252019 7.203888 7.067085 5.948164 12 H 5.893423 7.333951 8.261378 8.056318 6.875031 13 H 4.657154 6.037219 7.123486 7.155316 6.137057 14 H 4.800351 6.139039 7.080861 7.015140 5.995945 15 H 4.777456 6.199970 6.784210 6.234202 4.919862 16 H 4.633897 6.099340 6.828616 6.391376 5.090859 17 H 3.455417 3.925375 3.454068 2.174387 1.083877 18 H 3.899323 3.369469 2.154050 1.086152 2.157284 19 H 3.469703 2.136914 1.083404 2.165534 3.455577 20 H 2.198952 1.085186 2.151197 3.394898 3.925069 21 N 1.563369 2.470972 3.655799 4.109329 3.691612 22 O 2.355112 2.826733 4.160239 4.918130 4.719964 23 O 2.380023 3.388583 4.352873 4.513233 3.854192 24 H 1.106814 2.084436 3.106399 3.490277 3.109694 6 7 8 9 10 6 C 0.000000 7 C 1.506153 0.000000 8 O 2.383551 1.212941 0.000000 9 O 2.338493 1.327674 2.272493 0.000000 10 C 3.709614 2.380321 2.737341 1.464719 0.000000 11 C 4.717557 3.639313 4.210173 2.400118 1.513308 12 H 5.691398 4.484570 4.845863 3.352919 2.136855 13 H 4.814043 3.922867 4.629653 2.662947 2.162407 14 H 4.811594 3.923054 4.621834 2.664159 2.162917 15 H 4.022009 2.633641 2.680691 2.076387 1.092944 16 H 4.025238 2.634022 2.695180 2.075216 1.092978 17 H 2.123256 2.664186 2.563907 3.907309 4.943687 18 H 3.381080 4.634190 4.907677 5.662886 6.961251 19 H 3.952138 5.456738 6.178681 6.070495 7.526946 20 H 3.502399 4.793601 5.836433 4.899215 6.316292 21 N 2.558786 3.133835 4.183207 2.969376 4.191561 22 O 3.636970 4.239130 5.339922 3.840387 4.960354 23 O 2.747471 2.920481 3.730067 2.902242 3.893804 24 H 2.092079 2.851431 4.035491 2.613323 3.994917 11 12 13 14 15 11 C 0.000000 12 H 1.094643 0.000000 13 H 1.094153 1.774938 0.000000 14 H 1.094168 1.774816 1.780805 0.000000 15 H 2.181223 2.518447 3.087734 2.524727 0.000000 16 H 2.181175 2.518590 2.523783 3.088079 1.776334 17 H 6.230676 7.052318 6.556346 6.333977 4.849618 18 H 8.026090 8.983901 8.171698 7.969061 7.015159 19 H 8.226621 9.294741 8.111650 8.060724 7.852341 20 H 6.655083 7.743886 6.298854 6.504398 6.912556 21 N 4.567137 5.587768 4.073236 4.778509 5.022822 22 O 4.998089 6.008450 4.335796 5.095499 5.848225 23 O 4.464656 5.369992 3.961569 4.939352 4.774846 24 H 4.336298 5.426008 4.238248 4.093469 4.494811 16 17 18 19 20 16 H 0.000000 17 H 5.136529 0.000000 18 H 7.244258 2.476859 0.000000 19 H 7.904475 4.334073 2.476105 0.000000 20 H 6.719786 5.008285 4.287956 2.499539 0.000000 21 N 4.358956 4.579317 5.166508 4.518879 2.668283 22 O 5.201101 5.676185 5.969537 4.842926 2.535288 23 O 3.757457 4.544949 5.500356 5.258834 3.729660 24 H 4.626567 4.017146 4.544621 4.018046 2.553861 21 22 23 24 21 N 0.000000 22 O 1.216191 0.000000 23 O 1.216793 2.182159 0.000000 24 H 2.104581 2.540659 3.043378 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967734 0.575992 -0.395474 2 6 0 2.409248 0.851570 -0.589499 3 6 0 3.327376 -0.163278 -0.558286 4 6 0 2.900164 -1.460250 -0.212247 5 6 0 1.544448 -1.776753 0.061001 6 6 0 0.587223 -0.804520 0.004072 7 6 0 -0.853926 -1.179265 0.230243 8 8 0 -1.172062 -2.185232 0.828611 9 8 0 -1.670498 -0.293694 -0.328053 10 6 0 -3.107811 -0.540319 -0.191278 11 6 0 -3.829357 0.585196 -0.900282 12 1 0 -4.908964 0.426687 -0.813289 13 1 0 -3.585532 1.552603 -0.451011 14 1 0 -3.569403 0.611582 -1.962793 15 1 0 -3.319719 -1.518427 -0.630515 16 1 0 -3.335750 -0.578959 0.876969 17 1 0 1.263833 -2.793802 0.309309 18 1 0 3.639399 -2.252373 -0.136079 19 1 0 4.377136 0.032527 -0.741117 20 1 0 2.696680 1.882675 -0.767921 21 7 0 0.367746 1.692027 0.520279 22 8 0 0.518494 2.830000 0.118514 23 8 0 -0.173445 1.335503 1.550127 24 1 0 0.477595 0.770450 -1.368607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0296548 0.5488889 0.4071363 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23880 -19.23778 -19.22887 -19.17876 -14.62843 Alpha occ. eigenvalues -- -10.36366 -10.32088 -10.30834 -10.30562 -10.30453 Alpha occ. eigenvalues -- -10.27243 -10.26954 -10.26049 -10.18991 -1.28228 Alpha occ. eigenvalues -- -1.14103 -1.11458 -1.05538 -0.95064 -0.86281 Alpha occ. eigenvalues -- -0.84740 -0.79369 -0.75021 -0.70435 -0.66856 Alpha occ. eigenvalues -- -0.65515 -0.61291 -0.59780 -0.59273 -0.57489 Alpha occ. eigenvalues -- -0.56267 -0.54327 -0.53363 -0.52001 -0.51216 Alpha occ. eigenvalues -- -0.49828 -0.49227 -0.45366 -0.44167 -0.43298 Alpha occ. eigenvalues -- -0.41716 -0.40738 -0.40159 -0.37895 -0.37522 Alpha occ. eigenvalues -- -0.36115 -0.35193 -0.34900 -0.33354 -0.33045 Alpha occ. eigenvalues -- -0.31684 Alpha virt. eigenvalues -- -0.19466 -0.11032 -0.08685 0.00054 0.01436 Alpha virt. eigenvalues -- 0.05415 0.08717 0.09452 0.10222 0.11594 Alpha virt. eigenvalues -- 0.12179 0.13778 0.14550 0.14888 0.15449 Alpha virt. eigenvalues -- 0.16898 0.17378 0.19021 0.19492 0.21678 Alpha virt. eigenvalues -- 0.22902 0.23279 0.25348 0.26231 0.30748 Alpha virt. eigenvalues -- 0.33086 0.36027 0.40794 0.42768 0.45820 Alpha virt. eigenvalues -- 0.46368 0.47695 0.48886 0.49351 0.51260 Alpha virt. eigenvalues -- 0.51465 0.53057 0.53581 0.53972 0.54314 Alpha virt. eigenvalues -- 0.54673 0.56393 0.57741 0.58031 0.60096 Alpha virt. eigenvalues -- 0.63301 0.63873 0.64101 0.67378 0.67672 Alpha virt. eigenvalues -- 0.70561 0.72397 0.72917 0.75429 0.76447 Alpha virt. eigenvalues -- 0.76720 0.78232 0.78739 0.79601 0.80620 Alpha virt. eigenvalues -- 0.82482 0.84097 0.84650 0.86850 0.87909 Alpha virt. eigenvalues -- 0.88943 0.90089 0.90851 0.91183 0.93238 Alpha virt. eigenvalues -- 0.93957 0.95378 0.95422 0.97739 0.99127 Alpha virt. eigenvalues -- 1.01172 1.01744 1.05420 1.07739 1.09593 Alpha virt. eigenvalues -- 1.10956 1.13922 1.15930 1.16347 1.19379 Alpha virt. eigenvalues -- 1.22457 1.26474 1.27579 1.28862 1.31343 Alpha virt. eigenvalues -- 1.36123 1.36260 1.38044 1.38427 1.40025 Alpha virt. eigenvalues -- 1.42864 1.46061 1.47469 1.51724 1.53167 Alpha virt. eigenvalues -- 1.56701 1.58759 1.62145 1.64471 1.66149 Alpha virt. eigenvalues -- 1.68367 1.70149 1.73296 1.73995 1.75328 Alpha virt. eigenvalues -- 1.77165 1.79954 1.82446 1.82996 1.83989 Alpha virt. eigenvalues -- 1.87384 1.88548 1.89515 1.91514 1.93431 Alpha virt. eigenvalues -- 1.94325 1.95393 1.96225 1.98871 2.01013 Alpha virt. eigenvalues -- 2.03300 2.05069 2.07225 2.09310 2.11291 Alpha virt. eigenvalues -- 2.12130 2.12901 2.14640 2.17546 2.18692 Alpha virt. eigenvalues -- 2.22890 2.26129 2.28725 2.30856 2.32259 Alpha virt. eigenvalues -- 2.36181 2.39992 2.44833 2.49117 2.49777 Alpha virt. eigenvalues -- 2.51214 2.53462 2.53825 2.57543 2.60179 Alpha virt. eigenvalues -- 2.64067 2.64498 2.67340 2.70655 2.71302 Alpha virt. eigenvalues -- 2.79103 2.81763 2.83849 2.88446 2.89932 Alpha virt. eigenvalues -- 2.93035 3.03069 3.10553 3.13316 3.27226 Alpha virt. eigenvalues -- 3.62193 3.78584 3.82030 3.96712 3.99790 Alpha virt. eigenvalues -- 4.06952 4.12347 4.17952 4.25010 4.34419 Alpha virt. eigenvalues -- 4.38189 4.41619 4.49813 4.65400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.431649 0.332691 -0.036741 -0.037189 -0.039680 0.259727 2 C 0.332691 4.929311 0.547639 -0.012059 -0.028626 -0.032146 3 C -0.036741 0.547639 4.816182 0.484023 -0.040303 -0.020821 4 C -0.037189 -0.012059 0.484023 4.878808 0.432822 -0.007955 5 C -0.039680 -0.028626 -0.040303 0.432822 4.923331 0.542391 6 C 0.259727 -0.032146 -0.020821 -0.007955 0.542391 5.044702 7 C -0.041584 0.002953 0.000140 0.005234 -0.028006 0.327977 8 O 0.003538 -0.000031 -0.000005 0.000608 0.002461 -0.083273 9 O 0.008255 0.000553 -0.000014 -0.000050 0.002910 -0.098285 10 C -0.000483 -0.000003 0.000000 0.000001 -0.000098 0.006770 11 C -0.000070 0.000000 0.000000 -0.000000 -0.000000 -0.000105 12 H 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000004 13 H 0.000032 0.000000 -0.000000 0.000000 0.000000 -0.000029 14 H 0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.000028 15 H 0.000036 0.000001 -0.000000 0.000000 0.000036 -0.000376 16 H 0.000057 0.000001 -0.000000 -0.000000 -0.000024 -0.000013 17 H 0.005029 -0.000275 0.003815 -0.031965 0.365726 -0.043348 18 H 0.000357 0.004387 -0.033520 0.362069 -0.032011 0.003727 19 H 0.004464 -0.036944 0.373832 -0.034139 0.003834 -0.000085 20 H -0.038617 0.353490 -0.020126 0.003620 0.000335 0.003025 21 N 0.189822 -0.033486 0.001593 -0.000428 0.001855 -0.025557 22 O -0.097327 0.003399 0.000702 -0.000005 -0.000076 0.005497 23 O -0.094945 0.000834 -0.000030 0.000066 -0.000076 0.008851 24 H 0.331233 -0.018332 -0.001880 0.000201 -0.000862 -0.020618 7 8 9 10 11 12 1 C -0.041584 0.003538 0.008255 -0.000483 -0.000070 0.000001 2 C 0.002953 -0.000031 0.000553 -0.000003 0.000000 0.000000 3 C 0.000140 -0.000005 -0.000014 0.000000 0.000000 -0.000000 4 C 0.005234 0.000608 -0.000050 0.000001 -0.000000 0.000000 5 C -0.028006 0.002461 0.002910 -0.000098 -0.000000 -0.000000 6 C 0.327977 -0.083273 -0.098285 0.006770 -0.000105 0.000004 7 C 4.266808 0.544299 0.279086 -0.014595 0.003830 -0.000036 8 O 0.544299 8.062403 -0.074470 0.002215 0.000688 0.000010 9 O 0.279086 -0.074470 8.271764 0.177522 -0.040840 0.002612 10 C -0.014595 0.002215 0.177522 4.835976 0.377681 -0.028251 11 C 0.003830 0.000688 -0.040840 0.377681 5.078944 0.369617 12 H -0.000036 0.000010 0.002612 -0.028251 0.369617 0.529565 13 H -0.000082 -0.000008 0.000249 -0.030461 0.376112 -0.024680 14 H 0.000047 -0.000007 0.000260 -0.030415 0.376015 -0.024712 15 H -0.004356 0.004874 -0.031690 0.378302 -0.035230 -0.000461 16 H -0.002710 0.004520 -0.032772 0.377955 -0.035957 -0.000471 17 H -0.005919 0.011314 0.000300 -0.000014 -0.000000 -0.000000 18 H -0.000086 0.000002 0.000000 -0.000000 0.000000 -0.000000 19 H 0.000002 -0.000000 -0.000000 0.000000 -0.000000 0.000000 20 H -0.000059 0.000000 0.000003 -0.000000 -0.000000 -0.000000 21 N -0.002760 -0.000063 -0.000336 0.000015 0.000006 -0.000000 22 O 0.000067 -0.000000 -0.000184 -0.000000 0.000003 0.000000 23 O 0.005461 -0.000419 -0.002364 0.000200 -0.000079 -0.000000 24 H -0.002533 0.000031 0.005846 -0.000192 0.000040 -0.000000 13 14 15 16 17 18 1 C 0.000032 0.000000 0.000036 0.000057 0.005029 0.000357 2 C 0.000000 0.000000 0.000001 0.000001 -0.000275 0.004387 3 C -0.000000 -0.000000 -0.000000 -0.000000 0.003815 -0.033520 4 C 0.000000 0.000000 0.000000 -0.000000 -0.031965 0.362069 5 C 0.000000 -0.000001 0.000036 -0.000024 0.365726 -0.032011 6 C -0.000029 -0.000028 -0.000376 -0.000013 -0.043348 0.003727 7 C -0.000082 0.000047 -0.004356 -0.002710 -0.005919 -0.000086 8 O -0.000008 -0.000007 0.004874 0.004520 0.011314 0.000002 9 O 0.000249 0.000260 -0.031690 -0.032772 0.000300 0.000000 10 C -0.030461 -0.030415 0.378302 0.377955 -0.000014 -0.000000 11 C 0.376112 0.376015 -0.035230 -0.035957 -0.000000 0.000000 12 H -0.024680 -0.024712 -0.000461 -0.000471 -0.000000 -0.000000 13 H 0.534126 -0.029244 0.004487 -0.005132 0.000000 0.000000 14 H -0.029244 0.534568 -0.005136 0.004494 0.000000 0.000000 15 H 0.004487 -0.005136 0.540624 -0.039860 -0.000001 0.000000 16 H -0.005132 0.004494 -0.039860 0.540838 -0.000001 0.000000 17 H 0.000000 0.000000 -0.000001 -0.000001 0.459935 -0.003737 18 H 0.000000 0.000000 0.000000 0.000000 -0.003737 0.441959 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000067 -0.004009 20 H 0.000000 0.000000 -0.000000 -0.000000 0.000008 -0.000099 21 N 0.000087 -0.000000 0.000001 -0.000035 -0.000022 0.000002 22 O -0.000010 -0.000001 -0.000000 -0.000001 0.000000 -0.000000 23 O 0.000065 0.000001 0.000001 0.000175 0.000001 -0.000000 24 H -0.000000 0.000049 -0.000003 0.000020 -0.000131 0.000011 19 20 21 22 23 24 1 C 0.004464 -0.038617 0.189822 -0.097327 -0.094945 0.331233 2 C -0.036944 0.353490 -0.033486 0.003399 0.000834 -0.018332 3 C 0.373832 -0.020126 0.001593 0.000702 -0.000030 -0.001880 4 C -0.034139 0.003620 -0.000428 -0.000005 0.000066 0.000201 5 C 0.003834 0.000335 0.001855 -0.000076 -0.000076 -0.000862 6 C -0.000085 0.003025 -0.025557 0.005497 0.008851 -0.020618 7 C 0.000002 -0.000059 -0.002760 0.000067 0.005461 -0.002533 8 O -0.000000 0.000000 -0.000063 -0.000000 -0.000419 0.000031 9 O -0.000000 0.000003 -0.000336 -0.000184 -0.002364 0.005846 10 C 0.000000 -0.000000 0.000015 -0.000000 0.000200 -0.000192 11 C -0.000000 -0.000000 0.000006 0.000003 -0.000079 0.000040 12 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H -0.000000 0.000000 0.000087 -0.000010 0.000065 -0.000000 14 H -0.000000 0.000000 -0.000000 -0.000001 0.000001 0.000049 15 H -0.000000 -0.000000 0.000001 -0.000000 0.000001 -0.000003 16 H 0.000000 -0.000000 -0.000035 -0.000001 0.000175 0.000020 17 H -0.000067 0.000008 -0.000022 0.000000 0.000001 -0.000131 18 H -0.004009 -0.000099 0.000002 -0.000000 -0.000000 0.000011 19 H 0.455531 -0.003895 -0.000031 0.000001 0.000001 -0.000107 20 H -0.003895 0.427849 -0.004249 0.010283 0.000219 -0.000385 21 N -0.000031 -0.004249 5.784481 0.274481 0.326626 -0.019702 22 O 0.000001 0.010283 0.274481 8.216921 -0.084305 -0.000214 23 O 0.000001 0.000219 0.326626 -0.084305 8.177057 0.001106 24 H -0.000107 -0.000385 -0.019702 -0.000214 0.001106 0.389311 Mulliken charges: 1 1 C -0.180256 2 C -0.013356 3 C -0.074485 4 C -0.043662 5 C -0.105937 6 C 0.129969 7 C 0.666823 8 O -0.478685 9 O -0.468354 10 C -0.052123 11 C -0.470653 12 H 0.176803 13 H 0.174487 14 H 0.174110 15 H 0.188751 16 H 0.188917 17 H 0.239352 18 H 0.260948 19 H 0.241612 20 H 0.268597 21 N 0.507703 22 O -0.329231 23 O -0.338445 24 H 0.337113 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.156857 2 C 0.255242 3 C 0.167127 4 C 0.217286 5 C 0.133414 6 C 0.129969 7 C 0.666823 8 O -0.478685 9 O -0.468354 10 C 0.325545 11 C 0.054748 21 N 0.507703 22 O -0.329231 23 O -0.338445 Electronic spatial extent (au): = 2760.3479 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.9679 Y= -2.3024 Z= -4.6124 Tot= 10.3440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9803 YY= -75.2267 ZZ= -77.3890 XY= -7.7955 XZ= -1.8619 YZ= -0.1529 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 32.2184 YY= -15.0280 ZZ= -17.1904 XY= -7.7955 XZ= -1.8619 YZ= -0.1529 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 64.0803 YYY= -15.4209 ZZZ= -0.9618 XYY= 33.6147 XXY= -17.6720 XXZ= -20.4459 XZZ= -0.3251 YZZ= 5.7478 YYZ= -9.4716 XYZ= -6.2507 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1576.8793 YYYY= -997.2636 ZZZZ= -265.7358 XXXY= -47.3744 XXXZ= -46.9262 YYYX= -56.9340 YYYZ= 11.7227 ZZZX= 0.4718 ZZZY= -2.7255 XXYY= -448.0102 XXZZ= -409.8879 YYZZ= -214.6968 XXYZ= 1.0939 YYXZ= 5.9372 ZZXY= 8.3121 N-N= 9.064262680722D+02 E-N=-3.438764786053D+03 KE= 6.978187744414D+02 B after Tr= 0.012970 0.024988 0.025867 Rot= 0.999984 -0.001646 -0.000836 -0.005315 Ang= -0.64 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 C,6,B6,1,A5,2,D4,0 O,7,B7,6,A6,1,D5,0 O,7,B8,6,A7,1,D6,0 C,9,B9,7,A8,6,D7,0 C,10,B10,9,A9,7,D8,0 H,11,B11,10,A10,9,D9,0 H,11,B12,10,A11,9,D10,0 H,11,B13,10,A12,9,D11,0 H,10,B14,9,A13,7,D12,0 H,10,B15,9,A14,7,D13,0 H,5,B16,6,A15,1,D14,0 H,4,B17,5,A16,6,D15,0 H,3,B18,4,A17,5,D16,0 H,2,B19,1,A18,6,D17,0 N,1,B20,2,A19,3,D18,0 O,21,B21,1,A20,2,D19,0 O,21,B22,1,A21,2,D20,0 H,1,B23,2,A22,3,D21,0 Variables: B1=1.48038916 B2=1.36888609 B3=1.40868388 B4=1.41873348 B5=1.48668714 B6=1.50615286 B7=1.21294063 B8=1.32767444 B9=1.46471903 B10=1.51330796 B11=1.09464323 B12=1.09415304 B13=1.09416768 B14=1.09294439 B15=1.0929775 B16=1.08387707 B17=1.0861525 B18=1.08340358 B19=1.08518608 B20=1.56336888 B21=1.21619111 B22=1.21679337 B23=1.10681442 A1=120.80396918 A2=118.99742744 A3=122.85455014 A4=117.21341301 A5=121.08416098 A6=122.09994261 A7=111.0627993 A8=116.86922137 A9=107.39152755 A10=108.98492679 A11=111.0364869 A12=111.07651479 A13=107.66293804 A14=107.56971934 A15=119.7447723 A16=118.30503793 A17=120.11296774 A18=117.15102441 A19=108.51689129 A20=115.26982516 A21=117.21236485 A22=106.45545895 D1=-5.99379544 D2=2.34207017 D3=7.63881841 D4=179.75344139 D5=-163.46507081 D6=17.89674913 D7=179.65373651 D8=-179.89909446 D9=-179.95766885 D10=-60.65477716 D11=60.72980388 D12=-58.36579345 D13=58.62714191 D14=-177.31161315 D15=178.63249604 D16=178.93282683 D17=-173.10990972 D18=138.56984936 D19=56.46297152 D20=-122.51921409 D21=-111.52611881 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-31G(d)\C9H10N1O4(1+)\BESSELMAN\24- Dec-2020\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=C onnectivity\\C9H10O4N(+1) orthoa arenium nitration of ethyl benzoate i somer 1\\1,1\C,-0.010998225,-0.1106620613,0.0038015684\C,0.0007188772, -0.1154776381,1.4841365288\C,1.1721152343,0.0344152292,2.1763878124\C, 2.3870134135,0.0662565786,1.4640684917\C,2.4512380253,-0.0021288473,0. 0484402528\C,1.3056956484,-0.1131221258,-0.6865243211\C,1.395458019,-0 .1141438551,-2.1899996688\O,2.4166811018,-0.4085100221,-2.7745310567\O ,0.2475692553,0.2680661259,-2.7367960907\C,0.1961486589,0.3203422854,- 4.1996785082\C,-1.1929450339,0.7788409111,-4.5873622911\H,-1.260537629 7,0.8264900263,-5.6788771081\H,-1.9526905721,0.0798127626,-4.224985093 7\H,-1.4054060319,1.773966359,-4.1851327743\H,0.9753797465,1.009720685 5,-4.5344676555\H,0.4285994868,-0.6799050153,-4.5739401428\H,3.4106026 901,0.0404498313,-0.4541490398\H,3.3182397034,0.1314238909,2.019314442 1\H,1.1757066583,0.0721682181,3.2591274582\H,-0.9543701863,-0.22953896 93,1.9865544126\N,-0.9900938384,-1.22557893,-0.4885950463\O,-2.1280342 929,-1.1400073013,-0.0680123126\O,-0.5342028034,-2.0816759279,-1.22333 81241\H,-0.5274472724,0.8190805945,-0.3026248407\\Version=ES64L-G16Rev C.01\State=1-A\HF=-704.299429\RMSD=5.656e-09\RMSF=6.259e-06\Dipole=1.2 180177,1.6802338,3.5007542\Quadrupole=-7.2231138,-12.9443617,20.167475 6,-0.2138235,12.3752586,-0.2742988\PG=C01 [X(C9H10N1O4)]\\@ The archive entry for this job was punched. YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 2 hours 14 minutes 15.0 seconds. Elapsed time: 0 days 0 hours 11 minutes 27.4 seconds. File lengths (MBytes): RWF= 110 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 09:27:56 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556312/Gau-5870.chk" ---------------------------------------------------------------- C9H10O4N(+1) orthoa arenium nitration of ethyl benzoate isomer 1 ---------------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.010998225,-0.1106620613,0.0038015684 C,0,0.0007188772,-0.1154776381,1.4841365288 C,0,1.1721152343,0.0344152292,2.1763878124 C,0,2.3870134135,0.0662565786,1.4640684917 C,0,2.4512380253,-0.0021288473,0.0484402528 C,0,1.3056956484,-0.1131221258,-0.6865243211 C,0,1.395458019,-0.1141438551,-2.1899996688 O,0,2.4166811018,-0.4085100221,-2.7745310567 O,0,0.2475692553,0.2680661259,-2.7367960907 C,0,0.1961486589,0.3203422854,-4.1996785082 C,0,-1.1929450339,0.7788409111,-4.5873622911 H,0,-1.2605376297,0.8264900263,-5.6788771081 H,0,-1.9526905721,0.0798127626,-4.2249850937 H,0,-1.4054060319,1.773966359,-4.1851327743 H,0,0.9753797465,1.0097206855,-4.5344676555 H,0,0.4285994868,-0.6799050153,-4.5739401428 H,0,3.4106026901,0.0404498313,-0.4541490398 H,0,3.3182397034,0.1314238909,2.0193144421 H,0,1.1757066583,0.0721682181,3.2591274582 H,0,-0.9543701863,-0.2295389693,1.9865544126 N,0,-0.9900938384,-1.22557893,-0.4885950463 O,0,-2.1280342929,-1.1400073013,-0.0680123126 O,0,-0.5342028034,-2.0816759279,-1.2233381241 H,0,-0.5274472724,0.8190805945,-0.3026248407 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4804 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4867 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.5634 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.1068 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3689 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.0852 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4087 calculate D2E/DX2 analytically ! ! R8 R(3,19) 1.0834 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4187 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0862 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3656 calculate D2E/DX2 analytically ! ! R12 R(5,17) 1.0839 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.5062 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.2129 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3277 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.4647 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.5133 calculate D2E/DX2 analytically ! ! R18 R(10,15) 1.0929 calculate D2E/DX2 analytically ! ! R19 R(10,16) 1.093 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.0946 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.0942 calculate D2E/DX2 analytically ! ! R22 R(11,14) 1.0942 calculate D2E/DX2 analytically ! ! R23 R(21,22) 1.2162 calculate D2E/DX2 analytically ! ! R24 R(21,23) 1.2168 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.2134 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 108.5169 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 106.4555 calculate D2E/DX2 analytically ! ! A4 A(6,1,21) 114.0313 calculate D2E/DX2 analytically ! ! A5 A(6,1,24) 106.6241 calculate D2E/DX2 analytically ! ! A6 A(21,1,24) 102.6877 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.804 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 117.151 calculate D2E/DX2 analytically ! ! A9 A(3,2,20) 122.0406 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.9974 calculate D2E/DX2 analytically ! ! A11 A(2,3,19) 120.8002 calculate D2E/DX2 analytically ! ! A12 A(4,3,19) 120.113 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.8546 calculate D2E/DX2 analytically ! ! A14 A(3,4,18) 118.8343 calculate D2E/DX2 analytically ! ! A15 A(5,4,18) 118.305 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.1973 calculate D2E/DX2 analytically ! ! A17 A(4,5,17) 120.0566 calculate D2E/DX2 analytically ! ! A18 A(6,5,17) 119.7448 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.5321 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 121.0842 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 119.1644 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 122.0999 calculate D2E/DX2 analytically ! ! A23 A(6,7,9) 111.0628 calculate D2E/DX2 analytically ! ! A24 A(8,7,9) 126.8213 calculate D2E/DX2 analytically ! ! A25 A(7,9,10) 116.8692 calculate D2E/DX2 analytically ! ! A26 A(9,10,11) 107.3915 calculate D2E/DX2 analytically ! ! A27 A(9,10,15) 107.6629 calculate D2E/DX2 analytically ! ! A28 A(9,10,16) 107.5697 calculate D2E/DX2 analytically ! ! A29 A(11,10,15) 112.6354 calculate D2E/DX2 analytically ! ! A30 A(11,10,16) 112.6294 calculate D2E/DX2 analytically ! ! A31 A(15,10,16) 108.7063 calculate D2E/DX2 analytically ! ! A32 A(10,11,12) 108.9849 calculate D2E/DX2 analytically ! ! A33 A(10,11,13) 111.0365 calculate D2E/DX2 analytically ! ! A34 A(10,11,14) 111.0765 calculate D2E/DX2 analytically ! ! A35 A(12,11,13) 108.3718 calculate D2E/DX2 analytically ! ! A36 A(12,11,14) 108.3598 calculate D2E/DX2 analytically ! ! A37 A(13,11,14) 108.9332 calculate D2E/DX2 analytically ! ! A38 A(1,21,22) 115.2698 calculate D2E/DX2 analytically ! ! A39 A(1,21,23) 117.2124 calculate D2E/DX2 analytically ! ! A40 A(22,21,23) 127.5086 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 7.6388 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,20) -173.1099 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) 138.5698 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,20) -42.1789 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,3) -111.5261 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,20) 67.7252 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -5.6725 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 179.7534 calculate D2E/DX2 analytically ! ! D9 D(21,1,6,5) -134.0097 calculate D2E/DX2 analytically ! ! D10 D(21,1,6,7) 51.4162 calculate D2E/DX2 analytically ! ! D11 D(24,1,6,5) 113.4026 calculate D2E/DX2 analytically ! ! D12 D(24,1,6,7) -61.1715 calculate D2E/DX2 analytically ! ! D13 D(2,1,21,22) 56.463 calculate D2E/DX2 analytically ! ! D14 D(2,1,21,23) -122.5192 calculate D2E/DX2 analytically ! ! D15 D(6,1,21,22) -170.8979 calculate D2E/DX2 analytically ! ! D16 D(6,1,21,23) 10.1199 calculate D2E/DX2 analytically ! ! D17 D(24,1,21,22) -55.9708 calculate D2E/DX2 analytically ! ! D18 D(24,1,21,23) 125.047 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -5.9938 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,19) 177.4396 calculate D2E/DX2 analytically ! ! D21 D(20,2,3,4) 174.7922 calculate D2E/DX2 analytically ! ! D22 D(20,2,3,19) -1.7744 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 2.3421 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,18) -176.743 calculate D2E/DX2 analytically ! ! D25 D(19,3,4,5) 178.9328 calculate D2E/DX2 analytically ! ! D26 D(19,3,4,18) -0.1523 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.4572 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,17) 179.1237 calculate D2E/DX2 analytically ! ! D29 D(18,4,5,6) 178.6325 calculate D2E/DX2 analytically ! ! D30 D(18,4,5,17) -1.7866 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 2.2706 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 176.9494 calculate D2E/DX2 analytically ! ! D33 D(17,5,6,1) -177.3116 calculate D2E/DX2 analytically ! ! D34 D(17,5,6,7) -2.6328 calculate D2E/DX2 analytically ! ! D35 D(1,6,7,8) -163.4651 calculate D2E/DX2 analytically ! ! D36 D(1,6,7,9) 17.8967 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,8) 21.9413 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,9) -156.6969 calculate D2E/DX2 analytically ! ! D39 D(6,7,9,10) 179.6537 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,10) 1.0949 calculate D2E/DX2 analytically ! ! D41 D(7,9,10,11) -179.8991 calculate D2E/DX2 analytically ! ! D42 D(7,9,10,15) -58.3658 calculate D2E/DX2 analytically ! ! D43 D(7,9,10,16) 58.6271 calculate D2E/DX2 analytically ! ! D44 D(9,10,11,12) -179.9577 calculate D2E/DX2 analytically ! ! D45 D(9,10,11,13) -60.6548 calculate D2E/DX2 analytically ! ! D46 D(9,10,11,14) 60.7298 calculate D2E/DX2 analytically ! ! D47 D(15,10,11,12) 61.6768 calculate D2E/DX2 analytically ! ! D48 D(15,10,11,13) -179.0203 calculate D2E/DX2 analytically ! ! D49 D(15,10,11,14) -57.6357 calculate D2E/DX2 analytically ! ! D50 D(16,10,11,12) -61.7102 calculate D2E/DX2 analytically ! ! D51 D(16,10,11,13) 57.5927 calculate D2E/DX2 analytically ! ! D52 D(16,10,11,14) 178.9773 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 -0.010998 -0.110662 0.003802 2 6 0 0.000719 -0.115478 1.484137 3 6 0 1.172115 0.034415 2.176388 4 6 0 2.387013 0.066257 1.464068 5 6 0 2.451238 -0.002129 0.048440 6 6 0 1.305696 -0.113122 -0.686524 7 6 0 1.395458 -0.114144 -2.190000 8 8 0 2.416681 -0.408510 -2.774531 9 8 0 0.247569 0.268066 -2.736796 10 6 0 0.196149 0.320342 -4.199679 11 6 0 -1.192945 0.778841 -4.587362 12 1 0 -1.260538 0.826490 -5.678877 13 1 0 -1.952691 0.079813 -4.224985 14 1 0 -1.405406 1.773966 -4.185133 15 1 0 0.975380 1.009721 -4.534468 16 1 0 0.428599 -0.679905 -4.573940 17 1 0 3.410603 0.040450 -0.454149 18 1 0 3.318240 0.131424 2.019314 19 1 0 1.175707 0.072168 3.259127 20 1 0 -0.954370 -0.229539 1.986554 21 7 0 -0.990094 -1.225579 -0.488595 22 8 0 -2.128034 -1.140007 -0.068012 23 8 0 -0.534203 -2.081676 -1.223338 24 1 0 -0.527447 0.819081 -0.302625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480389 0.000000 3 C 2.478091 1.368886 0.000000 4 C 2.813208 2.393289 1.408684 0.000000 5 C 2.465031 2.842379 2.483073 1.418733 0.000000 6 C 1.486687 2.532733 2.869822 2.413809 1.365562 7 C 2.605935 3.929959 4.374619 3.790507 2.477465 8 O 3.701550 4.904997 5.124132 4.265209 2.852281 9 O 2.778699 4.245505 5.004873 4.718603 3.561840 10 C 4.230593 5.703848 6.456662 6.078032 4.820366 11 C 4.823588 6.252019 7.203888 7.067085 5.948164 12 H 5.893423 7.333951 8.261378 8.056318 6.875031 13 H 4.657154 6.037219 7.123486 7.155316 6.137057 14 H 4.800351 6.139039 7.080861 7.015140 5.995945 15 H 4.777456 6.199970 6.784210 6.234202 4.919862 16 H 4.633897 6.099340 6.828616 6.391376 5.090859 17 H 3.455417 3.925375 3.454068 2.174387 1.083877 18 H 3.899323 3.369469 2.154050 1.086152 2.157284 19 H 3.469703 2.136914 1.083404 2.165534 3.455577 20 H 2.198952 1.085186 2.151197 3.394898 3.925069 21 N 1.563369 2.470972 3.655799 4.109329 3.691612 22 O 2.355112 2.826733 4.160239 4.918130 4.719964 23 O 2.380023 3.388583 4.352873 4.513233 3.854192 24 H 1.106814 2.084436 3.106399 3.490277 3.109694 6 7 8 9 10 6 C 0.000000 7 C 1.506153 0.000000 8 O 2.383551 1.212941 0.000000 9 O 2.338493 1.327674 2.272493 0.000000 10 C 3.709614 2.380321 2.737341 1.464719 0.000000 11 C 4.717557 3.639313 4.210173 2.400118 1.513308 12 H 5.691398 4.484570 4.845863 3.352919 2.136855 13 H 4.814043 3.922867 4.629653 2.662947 2.162407 14 H 4.811594 3.923054 4.621834 2.664159 2.162917 15 H 4.022009 2.633641 2.680691 2.076387 1.092944 16 H 4.025238 2.634022 2.695180 2.075216 1.092978 17 H 2.123256 2.664186 2.563907 3.907309 4.943687 18 H 3.381080 4.634190 4.907677 5.662886 6.961251 19 H 3.952138 5.456738 6.178681 6.070495 7.526946 20 H 3.502399 4.793601 5.836433 4.899215 6.316292 21 N 2.558786 3.133835 4.183207 2.969376 4.191561 22 O 3.636970 4.239130 5.339922 3.840387 4.960354 23 O 2.747471 2.920481 3.730067 2.902242 3.893804 24 H 2.092079 2.851431 4.035491 2.613323 3.994917 11 12 13 14 15 11 C 0.000000 12 H 1.094643 0.000000 13 H 1.094153 1.774938 0.000000 14 H 1.094168 1.774816 1.780805 0.000000 15 H 2.181223 2.518447 3.087734 2.524727 0.000000 16 H 2.181175 2.518590 2.523783 3.088079 1.776334 17 H 6.230676 7.052318 6.556346 6.333977 4.849618 18 H 8.026090 8.983901 8.171698 7.969061 7.015159 19 H 8.226621 9.294741 8.111650 8.060724 7.852341 20 H 6.655083 7.743886 6.298854 6.504398 6.912556 21 N 4.567137 5.587768 4.073236 4.778509 5.022822 22 O 4.998089 6.008450 4.335796 5.095499 5.848225 23 O 4.464656 5.369992 3.961569 4.939352 4.774846 24 H 4.336298 5.426008 4.238248 4.093469 4.494811 16 17 18 19 20 16 H 0.000000 17 H 5.136529 0.000000 18 H 7.244258 2.476859 0.000000 19 H 7.904475 4.334073 2.476105 0.000000 20 H 6.719786 5.008285 4.287956 2.499539 0.000000 21 N 4.358956 4.579317 5.166508 4.518879 2.668283 22 O 5.201101 5.676185 5.969537 4.842926 2.535288 23 O 3.757457 4.544949 5.500356 5.258834 3.729660 24 H 4.626567 4.017146 4.544621 4.018046 2.553861 21 22 23 24 21 N 0.000000 22 O 1.216191 0.000000 23 O 1.216793 2.182159 0.000000 24 H 2.104581 2.540659 3.043378 0.000000 Stoichiometry C9H10NO4(1+) Framework group C1[X(C9H10NO4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967734 0.575992 -0.395474 2 6 0 2.409248 0.851570 -0.589499 3 6 0 3.327376 -0.163278 -0.558286 4 6 0 2.900164 -1.460250 -0.212247 5 6 0 1.544448 -1.776753 0.061001 6 6 0 0.587223 -0.804520 0.004072 7 6 0 -0.853926 -1.179265 0.230243 8 8 0 -1.172062 -2.185232 0.828611 9 8 0 -1.670498 -0.293694 -0.328053 10 6 0 -3.107811 -0.540319 -0.191278 11 6 0 -3.829357 0.585196 -0.900282 12 1 0 -4.908964 0.426687 -0.813289 13 1 0 -3.585532 1.552603 -0.451011 14 1 0 -3.569403 0.611582 -1.962793 15 1 0 -3.319719 -1.518427 -0.630515 16 1 0 -3.335750 -0.578959 0.876969 17 1 0 1.263833 -2.793802 0.309309 18 1 0 3.639399 -2.252373 -0.136079 19 1 0 4.377136 0.032527 -0.741117 20 1 0 2.696680 1.882675 -0.767921 21 7 0 0.367746 1.692027 0.520279 22 8 0 0.518494 2.830000 0.118514 23 8 0 -0.173445 1.335503 1.550127 24 1 0 0.477595 0.770450 -1.368607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0296548 0.5488889 0.4071363 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.4262680722 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+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= 24. 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= 230 RedAO= T EigKep= 5.96D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556312/Gau-5870.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= 11952048. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1978. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1982 1385. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 1978. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-15 for 1816 1501. Error on total polarization charges = 0.00543 SCF Done: E(RB3LYP) = -704.299428952 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 230 NOA= 51 NOB= 51 NVA= 179 NVB= 179 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=365566234. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.22D-14 1.33D-09 XBig12= 1.92D+02 6.92D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.22D-14 1.33D-09 XBig12= 4.82D+01 1.82D+00. 72 vectors produced by pass 2 Test12= 1.22D-14 1.33D-09 XBig12= 4.45D-01 8.88D-02. 72 vectors produced by pass 3 Test12= 1.22D-14 1.33D-09 XBig12= 1.60D-03 4.41D-03. 72 vectors produced by pass 4 Test12= 1.22D-14 1.33D-09 XBig12= 2.82D-06 1.87D-04. 57 vectors produced by pass 5 Test12= 1.22D-14 1.33D-09 XBig12= 3.60D-09 5.64D-06. 13 vectors produced by pass 6 Test12= 1.22D-14 1.33D-09 XBig12= 3.00D-12 1.69D-07. 3 vectors produced by pass 7 Test12= 1.22D-14 1.33D-09 XBig12= 2.34D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 433 with 75 vectors. Isotropic polarizability for W= 0.000000 148.99 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23880 -19.23778 -19.22887 -19.17876 -14.62843 Alpha occ. eigenvalues -- -10.36366 -10.32088 -10.30834 -10.30562 -10.30453 Alpha occ. eigenvalues -- -10.27243 -10.26954 -10.26049 -10.18991 -1.28228 Alpha occ. eigenvalues -- -1.14103 -1.11458 -1.05538 -0.95064 -0.86281 Alpha occ. eigenvalues -- -0.84740 -0.79369 -0.75021 -0.70435 -0.66856 Alpha occ. eigenvalues -- -0.65515 -0.61291 -0.59780 -0.59273 -0.57489 Alpha occ. eigenvalues -- -0.56267 -0.54327 -0.53363 -0.52001 -0.51216 Alpha occ. eigenvalues -- -0.49828 -0.49227 -0.45366 -0.44167 -0.43298 Alpha occ. eigenvalues -- -0.41716 -0.40738 -0.40159 -0.37895 -0.37522 Alpha occ. eigenvalues -- -0.36115 -0.35193 -0.34900 -0.33354 -0.33045 Alpha occ. eigenvalues -- -0.31684 Alpha virt. eigenvalues -- -0.19466 -0.11032 -0.08685 0.00054 0.01436 Alpha virt. eigenvalues -- 0.05415 0.08717 0.09452 0.10222 0.11594 Alpha virt. eigenvalues -- 0.12179 0.13778 0.14550 0.14888 0.15449 Alpha virt. eigenvalues -- 0.16898 0.17379 0.19021 0.19492 0.21678 Alpha virt. eigenvalues -- 0.22902 0.23279 0.25348 0.26231 0.30748 Alpha virt. eigenvalues -- 0.33086 0.36027 0.40794 0.42768 0.45820 Alpha virt. eigenvalues -- 0.46368 0.47695 0.48886 0.49351 0.51260 Alpha virt. eigenvalues -- 0.51465 0.53057 0.53581 0.53972 0.54314 Alpha virt. eigenvalues -- 0.54673 0.56393 0.57741 0.58031 0.60096 Alpha virt. eigenvalues -- 0.63301 0.63873 0.64101 0.67378 0.67672 Alpha virt. eigenvalues -- 0.70561 0.72397 0.72917 0.75429 0.76447 Alpha virt. eigenvalues -- 0.76720 0.78232 0.78739 0.79601 0.80620 Alpha virt. eigenvalues -- 0.82482 0.84097 0.84650 0.86850 0.87909 Alpha virt. eigenvalues -- 0.88943 0.90089 0.90851 0.91183 0.93238 Alpha virt. eigenvalues -- 0.93957 0.95378 0.95422 0.97739 0.99127 Alpha virt. eigenvalues -- 1.01172 1.01744 1.05420 1.07739 1.09593 Alpha virt. eigenvalues -- 1.10956 1.13922 1.15930 1.16347 1.19379 Alpha virt. eigenvalues -- 1.22457 1.26474 1.27579 1.28862 1.31343 Alpha virt. eigenvalues -- 1.36123 1.36260 1.38044 1.38427 1.40025 Alpha virt. eigenvalues -- 1.42864 1.46061 1.47469 1.51724 1.53167 Alpha virt. eigenvalues -- 1.56701 1.58759 1.62145 1.64471 1.66149 Alpha virt. eigenvalues -- 1.68367 1.70149 1.73296 1.73995 1.75328 Alpha virt. eigenvalues -- 1.77165 1.79954 1.82446 1.82996 1.83989 Alpha virt. eigenvalues -- 1.87384 1.88548 1.89515 1.91514 1.93431 Alpha virt. eigenvalues -- 1.94325 1.95393 1.96225 1.98871 2.01013 Alpha virt. eigenvalues -- 2.03300 2.05069 2.07225 2.09310 2.11291 Alpha virt. eigenvalues -- 2.12130 2.12901 2.14640 2.17546 2.18692 Alpha virt. eigenvalues -- 2.22890 2.26129 2.28725 2.30856 2.32259 Alpha virt. eigenvalues -- 2.36181 2.39992 2.44833 2.49117 2.49777 Alpha virt. eigenvalues -- 2.51214 2.53462 2.53825 2.57543 2.60179 Alpha virt. eigenvalues -- 2.64067 2.64498 2.67340 2.70655 2.71302 Alpha virt. eigenvalues -- 2.79103 2.81763 2.83849 2.88446 2.89932 Alpha virt. eigenvalues -- 2.93035 3.03069 3.10553 3.13316 3.27226 Alpha virt. eigenvalues -- 3.62193 3.78584 3.82030 3.96712 3.99790 Alpha virt. eigenvalues -- 4.06952 4.12347 4.17952 4.25010 4.34419 Alpha virt. eigenvalues -- 4.38189 4.41619 4.49813 4.65400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.431649 0.332691 -0.036741 -0.037189 -0.039680 0.259727 2 C 0.332691 4.929310 0.547639 -0.012059 -0.028626 -0.032146 3 C -0.036741 0.547639 4.816183 0.484023 -0.040303 -0.020821 4 C -0.037189 -0.012059 0.484023 4.878809 0.432822 -0.007955 5 C -0.039680 -0.028626 -0.040303 0.432822 4.923332 0.542391 6 C 0.259727 -0.032146 -0.020821 -0.007955 0.542391 5.044702 7 C -0.041584 0.002953 0.000140 0.005234 -0.028006 0.327977 8 O 0.003538 -0.000031 -0.000005 0.000608 0.002461 -0.083273 9 O 0.008255 0.000553 -0.000014 -0.000050 0.002910 -0.098285 10 C -0.000483 -0.000003 0.000000 0.000001 -0.000098 0.006770 11 C -0.000070 0.000000 0.000000 -0.000000 -0.000000 -0.000105 12 H 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000004 13 H 0.000032 0.000000 -0.000000 0.000000 0.000000 -0.000029 14 H 0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.000028 15 H 0.000036 0.000001 -0.000000 0.000000 0.000036 -0.000376 16 H 0.000057 0.000001 -0.000000 -0.000000 -0.000024 -0.000013 17 H 0.005029 -0.000275 0.003815 -0.031965 0.365726 -0.043348 18 H 0.000357 0.004387 -0.033520 0.362069 -0.032011 0.003727 19 H 0.004464 -0.036944 0.373832 -0.034139 0.003834 -0.000085 20 H -0.038617 0.353490 -0.020126 0.003620 0.000335 0.003025 21 N 0.189822 -0.033486 0.001593 -0.000428 0.001855 -0.025557 22 O -0.097327 0.003399 0.000702 -0.000005 -0.000076 0.005497 23 O -0.094945 0.000834 -0.000030 0.000066 -0.000076 0.008851 24 H 0.331233 -0.018332 -0.001880 0.000201 -0.000862 -0.020618 7 8 9 10 11 12 1 C -0.041584 0.003538 0.008255 -0.000483 -0.000070 0.000001 2 C 0.002953 -0.000031 0.000553 -0.000003 0.000000 0.000000 3 C 0.000140 -0.000005 -0.000014 0.000000 0.000000 -0.000000 4 C 0.005234 0.000608 -0.000050 0.000001 -0.000000 0.000000 5 C -0.028006 0.002461 0.002910 -0.000098 -0.000000 -0.000000 6 C 0.327977 -0.083273 -0.098285 0.006770 -0.000105 0.000004 7 C 4.266807 0.544299 0.279086 -0.014595 0.003830 -0.000036 8 O 0.544299 8.062404 -0.074470 0.002215 0.000688 0.000010 9 O 0.279086 -0.074470 8.271764 0.177522 -0.040840 0.002612 10 C -0.014595 0.002215 0.177522 4.835976 0.377681 -0.028251 11 C 0.003830 0.000688 -0.040840 0.377681 5.078944 0.369617 12 H -0.000036 0.000010 0.002612 -0.028251 0.369617 0.529565 13 H -0.000082 -0.000008 0.000249 -0.030461 0.376112 -0.024680 14 H 0.000047 -0.000007 0.000260 -0.030415 0.376015 -0.024712 15 H -0.004356 0.004874 -0.031690 0.378302 -0.035230 -0.000461 16 H -0.002710 0.004520 -0.032772 0.377955 -0.035957 -0.000471 17 H -0.005919 0.011314 0.000300 -0.000014 -0.000000 -0.000000 18 H -0.000086 0.000002 0.000000 -0.000000 0.000000 -0.000000 19 H 0.000002 -0.000000 -0.000000 0.000000 -0.000000 0.000000 20 H -0.000059 0.000000 0.000003 -0.000000 -0.000000 -0.000000 21 N -0.002760 -0.000063 -0.000336 0.000015 0.000006 -0.000000 22 O 0.000067 -0.000000 -0.000184 -0.000000 0.000003 0.000000 23 O 0.005461 -0.000419 -0.002364 0.000200 -0.000079 -0.000000 24 H -0.002533 0.000031 0.005846 -0.000192 0.000040 -0.000000 13 14 15 16 17 18 1 C 0.000032 0.000000 0.000036 0.000057 0.005029 0.000357 2 C 0.000000 0.000000 0.000001 0.000001 -0.000275 0.004387 3 C -0.000000 -0.000000 -0.000000 -0.000000 0.003815 -0.033520 4 C 0.000000 0.000000 0.000000 -0.000000 -0.031965 0.362069 5 C 0.000000 -0.000001 0.000036 -0.000024 0.365726 -0.032011 6 C -0.000029 -0.000028 -0.000376 -0.000013 -0.043348 0.003727 7 C -0.000082 0.000047 -0.004356 -0.002710 -0.005919 -0.000086 8 O -0.000008 -0.000007 0.004874 0.004520 0.011314 0.000002 9 O 0.000249 0.000260 -0.031690 -0.032772 0.000300 0.000000 10 C -0.030461 -0.030415 0.378302 0.377955 -0.000014 -0.000000 11 C 0.376112 0.376015 -0.035230 -0.035957 -0.000000 0.000000 12 H -0.024680 -0.024712 -0.000461 -0.000471 -0.000000 -0.000000 13 H 0.534126 -0.029244 0.004487 -0.005132 0.000000 0.000000 14 H -0.029244 0.534568 -0.005136 0.004494 0.000000 0.000000 15 H 0.004487 -0.005136 0.540624 -0.039860 -0.000001 0.000000 16 H -0.005132 0.004494 -0.039860 0.540838 -0.000001 0.000000 17 H 0.000000 0.000000 -0.000001 -0.000001 0.459935 -0.003737 18 H 0.000000 0.000000 0.000000 0.000000 -0.003737 0.441959 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000067 -0.004009 20 H 0.000000 0.000000 -0.000000 -0.000000 0.000008 -0.000099 21 N 0.000087 -0.000000 0.000001 -0.000035 -0.000022 0.000002 22 O -0.000010 -0.000001 -0.000000 -0.000001 0.000000 -0.000000 23 O 0.000065 0.000001 0.000001 0.000175 0.000001 -0.000000 24 H -0.000000 0.000049 -0.000003 0.000020 -0.000131 0.000011 19 20 21 22 23 24 1 C 0.004464 -0.038617 0.189822 -0.097327 -0.094945 0.331233 2 C -0.036944 0.353490 -0.033486 0.003399 0.000834 -0.018332 3 C 0.373832 -0.020126 0.001593 0.000702 -0.000030 -0.001880 4 C -0.034139 0.003620 -0.000428 -0.000005 0.000066 0.000201 5 C 0.003834 0.000335 0.001855 -0.000076 -0.000076 -0.000862 6 C -0.000085 0.003025 -0.025557 0.005497 0.008851 -0.020618 7 C 0.000002 -0.000059 -0.002760 0.000067 0.005461 -0.002533 8 O -0.000000 0.000000 -0.000063 -0.000000 -0.000419 0.000031 9 O -0.000000 0.000003 -0.000336 -0.000184 -0.002364 0.005846 10 C 0.000000 -0.000000 0.000015 -0.000000 0.000200 -0.000192 11 C -0.000000 -0.000000 0.000006 0.000003 -0.000079 0.000040 12 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H -0.000000 0.000000 0.000087 -0.000010 0.000065 -0.000000 14 H -0.000000 0.000000 -0.000000 -0.000001 0.000001 0.000049 15 H -0.000000 -0.000000 0.000001 -0.000000 0.000001 -0.000003 16 H 0.000000 -0.000000 -0.000035 -0.000001 0.000175 0.000020 17 H -0.000067 0.000008 -0.000022 0.000000 0.000001 -0.000131 18 H -0.004009 -0.000099 0.000002 -0.000000 -0.000000 0.000011 19 H 0.455531 -0.003895 -0.000031 0.000001 0.000001 -0.000107 20 H -0.003895 0.427849 -0.004249 0.010283 0.000219 -0.000385 21 N -0.000031 -0.004249 5.784482 0.274481 0.326626 -0.019702 22 O 0.000001 0.010283 0.274481 8.216920 -0.084305 -0.000214 23 O 0.000001 0.000219 0.326626 -0.084305 8.177057 0.001106 24 H -0.000107 -0.000385 -0.019702 -0.000214 0.001106 0.389311 Mulliken charges: 1 1 C -0.180255 2 C -0.013354 3 C -0.074486 4 C -0.043663 5 C -0.105938 6 C 0.129970 7 C 0.666823 8 O -0.478686 9 O -0.468354 10 C -0.052123 11 C -0.470653 12 H 0.176803 13 H 0.174487 14 H 0.174110 15 H 0.188751 16 H 0.188917 17 H 0.239352 18 H 0.260948 19 H 0.241613 20 H 0.268597 21 N 0.507703 22 O -0.329231 23 O -0.338445 24 H 0.337113 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.156857 2 C 0.255243 3 C 0.167127 4 C 0.217285 5 C 0.133414 6 C 0.129970 7 C 0.666823 8 O -0.478686 9 O -0.468354 10 C 0.325545 11 C 0.054748 21 N 0.507703 22 O -0.329231 23 O -0.338445 APT charges: 1 1 C -0.341398 2 C 0.218930 3 C -0.381579 4 C 0.763768 5 C -0.448464 6 C 0.177359 7 C 1.450946 8 O -0.858406 9 O -1.137018 10 C 0.737698 11 C 0.029084 12 H 0.002352 13 H -0.001130 14 H -0.000627 15 H -0.045890 16 H -0.051562 17 H 0.137222 18 H 0.116103 19 H 0.117029 20 H 0.136842 21 N 1.674525 22 O -0.800960 23 O -0.756792 24 H 0.261972 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.079427 2 C 0.355772 3 C -0.264550 4 C 0.879870 5 C -0.311242 6 C 0.177359 7 C 1.450946 8 O -0.858406 9 O -1.137018 10 C 0.640246 11 C 0.029679 21 N 1.674525 22 O -0.800960 23 O -0.756792 Electronic spatial extent (au): = 2760.3479 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.9679 Y= -2.3024 Z= -4.6124 Tot= 10.3440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9803 YY= -75.2267 ZZ= -77.3890 XY= -7.7955 XZ= -1.8619 YZ= -0.1529 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 32.2184 YY= -15.0280 ZZ= -17.1904 XY= -7.7955 XZ= -1.8619 YZ= -0.1529 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 64.0802 YYY= -15.4209 ZZZ= -0.9618 XYY= 33.6147 XXY= -17.6719 XXZ= -20.4459 XZZ= -0.3251 YZZ= 5.7478 YYZ= -9.4716 XYZ= -6.2507 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1576.8795 YYYY= -997.2636 ZZZZ= -265.7358 XXXY= -47.3742 XXXZ= -46.9262 YYYX= -56.9340 YYYZ= 11.7227 ZZZX= 0.4718 ZZZY= -2.7256 XXYY= -448.0103 XXZZ= -409.8879 YYZZ= -214.6968 XXYZ= 1.0939 YYXZ= 5.9372 ZZXY= 8.3121 N-N= 9.064262680722D+02 E-N=-3.438764785435D+03 KE= 6.978187748442D+02 Exact polarizability: 187.892 -10.011 169.078 -18.793 -16.818 89.988 Approx polarizability: 215.935 -7.260 228.555 -30.235 -37.307 124.075 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 --- -15.0496 -0.0009 -0.0008 -0.0008 11.3140 14.8191 Low frequencies --- 26.1245 54.1072 70.7663 Diagonal vibrational polarizability: 79.3862540 43.7783696 180.3391625 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 -- 25.8372 53.9464 70.7138 Red. masses -- 3.5543 6.0165 5.3882 Frc consts -- 0.0014 0.0103 0.0159 IR Inten -- 3.8629 0.5691 2.4532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.03 -0.03 -0.02 -0.04 -0.02 0.03 -0.04 2 6 0.01 -0.01 0.02 -0.03 0.00 -0.05 -0.02 -0.02 -0.13 3 6 0.03 0.01 0.10 -0.01 0.02 0.03 -0.03 -0.02 -0.04 4 6 0.04 0.02 0.12 0.01 0.03 0.07 -0.03 0.02 0.12 5 6 0.03 -0.00 0.06 0.00 0.01 0.05 -0.04 0.06 0.13 6 6 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.04 0.05 0.03 7 6 0.01 -0.04 -0.06 -0.01 -0.01 -0.02 -0.04 -0.00 -0.03 8 8 0.00 -0.09 -0.14 -0.03 -0.09 -0.16 -0.02 -0.12 -0.21 9 8 0.01 -0.00 -0.00 0.00 0.11 0.14 -0.07 0.05 0.10 10 6 0.01 -0.01 -0.02 -0.00 0.13 0.11 -0.05 -0.14 -0.06 11 6 0.02 0.17 0.26 0.03 -0.03 -0.18 -0.14 -0.15 0.01 12 1 0.01 0.17 0.24 0.03 0.00 -0.19 -0.13 -0.32 -0.11 13 1 0.04 0.06 0.49 0.02 0.08 -0.41 -0.33 -0.17 0.16 14 1 -0.00 0.42 0.26 0.08 -0.29 -0.18 -0.04 0.02 0.04 15 1 -0.02 0.10 -0.25 0.02 0.03 0.33 0.11 -0.12 -0.20 16 1 0.03 -0.26 -0.03 -0.05 0.38 0.11 -0.15 -0.30 -0.09 17 1 0.03 0.00 0.07 0.02 0.01 0.07 -0.05 0.08 0.21 18 1 0.05 0.03 0.18 0.02 0.05 0.13 -0.03 0.03 0.23 19 1 0.03 0.03 0.15 -0.01 0.03 0.04 -0.03 -0.05 -0.08 20 1 -0.01 -0.01 -0.01 -0.05 -0.00 -0.11 -0.01 -0.04 -0.22 21 7 -0.04 -0.01 -0.08 0.01 -0.04 0.01 0.12 0.08 0.03 22 8 -0.10 -0.02 -0.14 -0.25 -0.04 -0.10 0.25 0.07 0.06 23 8 0.00 0.02 -0.05 0.31 -0.05 0.17 0.09 0.11 0.02 24 1 0.04 -0.06 -0.05 -0.06 -0.01 -0.02 -0.11 0.06 0.02 4 5 6 A A A Frequencies -- 76.3582 95.5001 103.4001 Red. masses -- 3.5381 3.3974 5.6477 Frc consts -- 0.0122 0.0183 0.0356 IR Inten -- 4.5616 7.5398 0.3670 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.03 0.05 0.03 0.11 0.05 0.03 -0.11 2 6 0.08 -0.00 0.15 0.07 -0.01 0.15 0.08 0.00 0.02 3 6 0.06 -0.03 0.12 0.02 -0.06 0.01 0.06 -0.01 0.17 4 6 0.00 -0.05 -0.02 -0.04 -0.08 -0.15 -0.01 -0.00 0.11 5 6 -0.02 -0.03 -0.11 -0.05 -0.03 -0.10 -0.04 0.02 -0.05 6 6 0.01 0.01 -0.05 0.00 0.03 0.05 -0.02 0.04 -0.14 7 6 0.01 0.00 -0.06 -0.00 0.04 0.06 -0.02 0.10 -0.10 8 8 0.03 -0.05 -0.14 0.00 0.01 0.02 0.00 0.20 0.10 9 8 -0.02 0.05 0.06 -0.00 0.04 0.07 -0.06 -0.01 -0.21 10 6 -0.01 0.06 0.21 -0.00 -0.11 -0.13 -0.04 -0.06 -0.01 11 6 -0.09 -0.11 0.02 -0.03 -0.05 -0.00 -0.23 -0.11 0.11 12 1 -0.08 -0.09 0.17 -0.02 -0.20 -0.19 -0.20 -0.19 0.29 13 1 -0.05 -0.00 -0.22 -0.21 -0.11 0.23 -0.22 -0.09 0.07 14 1 -0.19 -0.35 -0.01 0.12 0.19 0.04 -0.41 -0.09 0.06 15 1 -0.03 -0.04 0.44 0.15 -0.05 -0.33 -0.05 -0.07 0.02 16 1 0.07 0.29 0.24 -0.12 -0.33 -0.16 0.11 -0.08 0.02 17 1 -0.06 -0.04 -0.19 -0.09 -0.04 -0.20 -0.08 0.03 -0.05 18 1 -0.03 -0.08 -0.07 -0.09 -0.14 -0.31 -0.03 -0.01 0.22 19 1 0.07 -0.03 0.20 0.02 -0.09 0.00 0.09 -0.03 0.30 20 1 0.11 0.00 0.23 0.11 -0.00 0.25 0.11 -0.01 0.03 21 7 -0.01 0.03 -0.05 0.01 0.05 0.00 0.07 -0.04 -0.01 22 8 0.06 0.02 -0.05 -0.10 0.03 -0.12 -0.05 -0.01 0.03 23 8 -0.12 0.06 -0.10 0.09 0.12 0.07 0.21 -0.13 0.04 24 1 0.17 0.02 -0.03 0.14 -0.01 0.05 0.09 0.11 -0.11 7 8 9 A A A Frequencies -- 179.3076 194.4085 251.9952 Red. masses -- 3.6724 4.2774 3.4685 Frc consts -- 0.0696 0.0952 0.1298 IR Inten -- 3.1707 8.8909 3.2732 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 -0.08 0.08 0.01 0.10 0.06 0.10 -0.05 2 6 0.05 -0.01 -0.05 0.07 -0.03 -0.00 0.10 -0.02 -0.00 3 6 0.04 -0.01 0.01 0.00 -0.11 -0.22 0.01 -0.11 -0.03 4 6 0.02 -0.00 0.03 0.01 -0.06 -0.02 -0.08 -0.07 0.02 5 6 0.01 0.01 0.00 0.04 0.02 0.22 -0.09 0.07 0.06 6 6 0.02 0.02 -0.04 0.06 0.03 0.13 -0.02 0.12 -0.02 7 6 0.02 0.10 0.06 0.03 0.07 -0.05 0.01 0.01 0.02 8 8 0.02 0.07 0.01 -0.06 0.07 -0.11 0.18 -0.06 -0.00 9 8 0.01 0.18 0.19 0.08 0.08 -0.12 -0.09 -0.07 0.06 10 6 0.02 0.02 -0.01 0.09 0.03 -0.00 -0.09 -0.06 -0.02 11 6 -0.03 -0.02 -0.02 -0.10 -0.07 0.05 0.08 0.05 -0.03 12 1 -0.02 -0.32 -0.41 -0.07 -0.12 0.33 0.04 0.41 0.21 13 1 -0.43 -0.04 0.24 -0.05 -0.01 -0.09 0.49 0.02 -0.19 14 1 0.32 0.25 0.07 -0.36 -0.15 -0.01 -0.12 -0.16 -0.08 15 1 0.20 0.03 -0.13 0.11 -0.00 0.06 -0.11 -0.03 -0.09 16 1 -0.13 -0.11 -0.05 0.21 0.05 0.02 -0.16 -0.09 -0.04 17 1 -0.00 0.02 0.05 0.02 0.05 0.32 -0.18 0.11 0.14 18 1 0.01 -0.00 0.08 -0.01 -0.09 -0.10 -0.14 -0.12 0.03 19 1 0.05 -0.03 0.03 -0.02 -0.18 -0.44 0.02 -0.19 -0.06 20 1 0.05 -0.01 -0.08 0.11 -0.04 0.01 0.19 -0.04 0.00 21 7 -0.03 -0.08 -0.05 -0.03 -0.01 0.04 0.00 0.05 -0.03 22 8 -0.05 -0.04 0.06 -0.13 -0.00 0.01 -0.10 0.10 0.07 23 8 -0.10 -0.19 -0.12 -0.08 -0.02 0.01 0.01 -0.08 -0.07 24 1 0.07 -0.01 -0.09 0.09 -0.04 0.08 0.12 0.12 -0.08 10 11 12 A A A Frequencies -- 269.2451 292.8563 334.3308 Red. masses -- 1.5537 4.7679 4.4573 Frc consts -- 0.0664 0.2409 0.2935 IR Inten -- 2.2690 1.2232 2.2534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.00 -0.07 0.01 -0.05 -0.08 0.04 -0.09 2 6 -0.02 0.02 -0.00 -0.08 -0.09 -0.17 -0.06 0.06 0.10 3 6 0.01 0.04 0.03 -0.08 -0.10 0.08 -0.10 0.05 0.11 4 6 0.02 0.03 -0.02 -0.05 -0.10 0.12 -0.14 -0.01 -0.14 5 6 0.02 -0.01 -0.03 -0.09 -0.10 -0.16 -0.09 0.05 0.12 6 6 0.00 -0.02 0.02 0.01 -0.01 -0.10 -0.05 0.06 0.07 7 6 -0.01 0.02 0.05 0.08 0.04 -0.03 -0.00 0.02 0.02 8 8 -0.05 0.01 0.00 0.04 0.06 -0.02 -0.13 0.02 -0.05 9 8 0.01 0.08 0.09 0.13 0.08 -0.00 0.07 0.01 -0.05 10 6 0.02 -0.04 -0.09 0.19 -0.05 0.00 0.15 -0.08 0.07 11 6 -0.02 -0.01 -0.00 0.13 -0.08 0.05 0.19 -0.10 0.07 12 1 -0.02 0.25 0.50 0.13 -0.06 0.16 0.17 -0.05 -0.02 13 1 0.38 0.01 -0.26 0.19 -0.08 0.00 0.20 -0.11 0.09 14 1 -0.48 -0.23 -0.12 0.03 -0.11 0.03 0.28 -0.09 0.09 15 1 0.13 -0.00 -0.21 0.27 -0.05 -0.02 0.15 -0.10 0.12 16 1 -0.08 -0.17 -0.11 0.20 -0.11 0.00 0.22 -0.06 0.09 17 1 0.05 -0.02 -0.06 -0.20 -0.09 -0.23 -0.11 0.07 0.20 18 1 0.03 0.04 -0.03 -0.03 -0.06 0.33 -0.18 -0.08 -0.46 19 1 0.01 0.07 0.06 -0.07 -0.10 0.16 -0.08 0.03 0.18 20 1 -0.05 0.02 -0.01 -0.01 -0.14 -0.36 -0.04 0.07 0.20 21 7 0.00 -0.03 -0.01 -0.07 0.09 0.08 0.01 -0.00 -0.11 22 8 0.03 -0.04 -0.02 -0.09 0.08 0.06 0.06 0.04 0.02 23 8 -0.00 -0.02 -0.01 -0.08 0.11 0.07 0.10 -0.11 -0.09 24 1 -0.02 -0.05 -0.00 -0.21 0.08 0.04 -0.02 -0.03 -0.13 13 14 15 A A A Frequencies -- 370.5445 387.9261 425.1380 Red. masses -- 6.3450 3.9405 4.9146 Frc consts -- 0.5133 0.3494 0.5234 IR Inten -- 40.9517 5.3646 0.4216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.03 -0.05 -0.01 -0.01 -0.05 0.06 0.06 0.22 2 6 -0.14 0.03 0.10 -0.01 -0.04 -0.11 0.01 0.07 -0.10 3 6 -0.18 0.01 0.06 0.04 0.00 0.16 -0.05 0.04 0.00 4 6 -0.13 -0.05 -0.06 0.02 -0.06 -0.10 -0.12 0.08 0.11 5 6 -0.06 -0.02 0.15 0.04 -0.03 0.00 -0.15 0.02 -0.19 6 6 0.00 0.01 -0.05 0.04 -0.01 0.14 -0.02 0.13 0.26 7 6 0.12 0.05 -0.05 0.02 -0.08 0.10 0.01 0.07 0.11 8 8 0.39 -0.00 0.01 -0.01 -0.12 0.03 0.07 -0.05 -0.05 9 8 0.07 0.06 -0.01 0.08 -0.05 -0.01 0.03 -0.04 -0.08 10 6 0.06 0.12 -0.08 0.03 0.13 -0.07 0.03 0.03 0.00 11 6 -0.13 0.05 -0.04 -0.17 0.06 -0.03 -0.01 0.00 0.01 12 1 -0.09 -0.15 0.11 -0.12 -0.21 0.10 0.00 -0.07 -0.01 13 1 -0.26 0.10 -0.07 -0.37 0.12 -0.05 -0.07 0.01 0.02 14 1 -0.29 0.09 -0.07 -0.32 0.12 -0.07 -0.00 0.03 0.01 15 1 0.08 0.12 -0.09 -0.03 0.13 -0.03 -0.04 0.01 0.08 16 1 0.04 0.10 -0.08 0.04 0.16 -0.07 0.11 0.10 0.02 17 1 -0.11 0.03 0.28 0.03 -0.05 -0.07 -0.22 -0.04 -0.51 18 1 -0.11 -0.05 -0.28 -0.01 -0.13 -0.39 -0.12 0.11 0.30 19 1 -0.18 0.02 0.09 0.05 0.04 0.25 -0.04 -0.06 -0.05 20 1 -0.12 0.04 0.23 -0.02 -0.07 -0.32 -0.04 0.03 -0.35 21 7 -0.05 -0.09 0.00 0.01 0.10 -0.04 0.08 -0.08 -0.02 22 8 0.11 -0.14 -0.07 -0.07 0.15 0.10 0.03 -0.10 -0.09 23 8 -0.00 0.02 0.07 0.03 -0.03 -0.08 0.00 -0.11 -0.05 24 1 -0.14 -0.00 -0.03 -0.12 -0.11 -0.01 0.02 -0.19 0.17 16 17 18 A A A Frequencies -- 445.2711 524.0431 598.5964 Red. masses -- 3.2808 5.3037 6.4031 Frc consts -- 0.3833 0.8582 1.3518 IR Inten -- 0.4635 9.4766 11.1817 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.02 0.05 0.09 -0.13 -0.22 -0.00 -0.07 2 6 0.03 -0.02 -0.17 0.18 0.04 -0.06 -0.12 -0.29 0.08 3 6 0.08 0.03 0.18 0.13 -0.01 0.02 0.15 -0.11 -0.04 4 6 0.02 -0.04 -0.13 -0.10 0.06 -0.04 0.21 -0.06 -0.02 5 6 0.03 0.02 0.07 -0.11 0.18 0.02 0.07 0.30 -0.13 6 6 0.04 0.04 0.08 -0.10 0.11 -0.16 -0.07 0.18 0.13 7 6 -0.00 0.10 -0.02 -0.03 -0.12 0.09 -0.00 0.09 0.12 8 8 0.03 0.07 -0.06 -0.11 -0.12 0.06 0.02 -0.01 -0.05 9 8 -0.09 0.01 -0.04 0.10 -0.07 0.03 -0.01 0.00 -0.06 10 6 -0.10 -0.07 0.04 0.14 0.07 -0.04 0.01 -0.00 -0.00 11 6 0.05 -0.01 0.01 -0.01 -0.00 0.00 0.01 -0.01 0.01 12 1 0.01 0.17 -0.12 0.03 -0.22 0.14 0.01 -0.00 -0.01 13 1 0.17 -0.05 0.03 -0.17 0.05 -0.02 0.01 -0.01 0.01 14 1 0.18 -0.04 0.04 -0.17 0.04 -0.03 0.02 0.00 0.01 15 1 -0.10 -0.07 0.05 0.10 0.07 -0.02 -0.02 -0.01 0.04 16 1 -0.07 -0.04 0.05 0.11 0.07 -0.05 0.06 0.04 0.01 17 1 0.03 0.01 0.03 -0.12 0.24 0.23 -0.01 0.33 -0.14 18 1 -0.06 -0.15 -0.54 -0.23 -0.06 -0.03 0.05 -0.18 0.26 19 1 0.09 0.03 0.21 0.17 -0.15 0.07 0.12 0.22 0.11 20 1 -0.03 -0.07 -0.51 0.21 0.02 -0.13 -0.09 -0.26 0.32 21 7 0.01 -0.04 0.09 0.01 -0.08 0.10 -0.15 -0.03 -0.06 22 8 -0.01 -0.09 -0.04 0.00 -0.15 -0.06 0.06 -0.04 0.01 23 8 -0.08 0.05 0.07 -0.10 0.06 0.10 0.03 -0.01 0.06 24 1 -0.16 -0.01 0.09 0.09 0.41 -0.07 -0.10 -0.06 -0.14 19 20 21 A A A Frequencies -- 652.0003 680.1060 691.0587 Red. masses -- 6.6261 4.2400 2.8415 Frc consts -- 1.6596 1.1555 0.7995 IR Inten -- 9.2237 41.8061 42.5332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 0.19 0.03 -0.19 0.09 0.03 -0.15 -0.12 2 6 -0.16 -0.17 0.01 0.04 -0.10 0.01 0.00 -0.04 -0.01 3 6 0.00 -0.01 0.05 0.19 0.05 -0.00 0.07 0.03 -0.07 4 6 0.06 -0.00 -0.03 -0.10 0.16 0.01 -0.07 0.09 -0.05 5 6 0.03 0.17 0.04 -0.09 0.06 0.04 -0.05 -0.05 -0.01 6 6 -0.10 0.01 -0.08 -0.18 -0.08 0.03 -0.05 -0.06 0.06 7 6 -0.03 -0.12 -0.20 -0.10 -0.07 -0.15 -0.03 0.09 0.12 8 8 0.02 0.02 0.08 0.10 -0.01 0.06 0.05 -0.02 -0.04 9 8 -0.00 0.05 0.05 -0.02 0.10 -0.01 -0.01 0.02 -0.06 10 6 0.05 0.02 -0.01 0.07 0.02 -0.01 0.01 -0.00 -0.00 11 6 0.02 -0.01 0.01 0.04 -0.03 0.02 0.01 -0.01 0.01 12 1 0.03 -0.06 0.04 0.05 -0.06 0.04 0.01 0.01 -0.01 13 1 -0.01 0.01 -0.02 0.02 -0.02 0.00 0.03 -0.02 0.02 14 1 -0.01 -0.02 -0.00 0.03 -0.04 0.02 0.02 0.00 0.01 15 1 0.10 0.03 -0.06 0.13 0.03 -0.04 -0.00 -0.02 0.04 16 1 -0.00 -0.05 -0.02 0.06 -0.03 -0.01 0.05 0.04 0.01 17 1 0.01 0.15 -0.07 0.08 -0.05 -0.22 0.10 -0.05 0.19 18 1 -0.04 -0.11 -0.19 -0.26 -0.01 -0.24 -0.03 0.16 0.32 19 1 -0.04 0.17 -0.01 0.16 -0.08 -0.31 0.15 0.09 0.44 20 1 -0.20 -0.16 0.07 -0.24 -0.08 -0.36 -0.06 0.08 0.62 21 7 0.35 0.08 0.18 -0.09 -0.01 -0.09 0.16 0.01 0.07 22 8 -0.07 0.04 -0.15 -0.00 0.04 0.09 -0.08 0.01 0.02 23 8 -0.06 -0.14 -0.13 0.04 0.05 -0.00 -0.04 0.05 -0.03 24 1 -0.31 0.34 0.37 0.28 -0.30 -0.07 -0.20 -0.04 0.03 22 23 24 A A A Frequencies -- 768.9856 819.1468 822.1341 Red. masses -- 2.9116 1.1252 5.2590 Frc consts -- 1.0144 0.4449 2.0943 IR Inten -- 11.6259 7.9599 167.9419 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.06 -0.00 0.00 0.01 -0.01 -0.01 -0.10 2 6 -0.05 -0.04 0.09 0.01 0.00 -0.01 -0.05 0.00 0.09 3 6 -0.01 0.03 0.05 0.01 -0.00 -0.00 -0.10 -0.00 0.03 4 6 0.03 0.01 0.01 -0.00 0.00 -0.01 0.05 -0.03 0.08 5 6 0.01 -0.02 0.00 -0.00 -0.00 0.00 0.02 0.07 -0.03 6 6 -0.05 -0.06 -0.19 -0.00 -0.00 0.01 0.03 0.06 0.03 7 6 -0.03 0.15 0.25 -0.00 -0.01 -0.02 0.04 -0.02 -0.04 8 8 0.02 -0.05 -0.06 0.00 0.00 0.01 -0.03 0.03 -0.00 9 8 -0.01 -0.01 -0.06 -0.00 0.02 0.02 0.02 -0.03 0.04 10 6 0.02 -0.00 -0.02 0.00 -0.04 -0.06 -0.01 -0.02 -0.02 11 6 0.01 -0.01 0.00 0.00 -0.02 -0.03 -0.01 0.01 -0.02 12 1 0.01 0.00 0.03 0.00 0.09 0.15 -0.00 0.02 0.05 13 1 0.03 -0.05 0.07 0.15 -0.24 0.37 0.02 -0.06 0.11 14 1 -0.02 0.07 -0.00 -0.16 0.43 -0.06 -0.08 0.15 -0.03 15 1 -0.01 -0.05 0.10 0.04 -0.27 0.43 -0.01 -0.08 0.13 16 1 0.05 0.12 -0.01 -0.04 0.50 -0.05 -0.04 0.15 -0.02 17 1 0.08 0.01 0.22 0.00 -0.01 -0.00 -0.12 0.04 -0.34 18 1 0.02 -0.01 -0.18 -0.00 0.00 0.02 0.01 -0.09 -0.26 19 1 -0.10 -0.00 -0.50 0.02 0.00 0.06 -0.20 -0.01 -0.50 20 1 -0.20 -0.10 -0.53 0.02 0.01 0.04 -0.09 -0.03 -0.17 21 7 0.03 0.03 0.02 -0.02 0.01 0.00 0.23 -0.21 -0.09 22 8 -0.00 0.03 -0.02 0.01 0.01 -0.01 -0.14 -0.11 0.20 23 8 0.00 -0.02 -0.02 0.00 -0.02 0.01 0.00 0.25 -0.11 24 1 0.26 0.19 -0.02 -0.03 -0.01 0.02 0.14 -0.05 -0.19 25 26 27 A A A Frequencies -- 853.7653 859.3380 876.3132 Red. masses -- 4.3552 2.9255 3.0230 Frc consts -- 1.8704 1.2729 1.3678 IR Inten -- 50.3479 9.0892 26.6262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.13 0.16 0.08 -0.04 0.20 0.01 -0.02 0.04 2 6 0.03 0.08 -0.11 -0.06 -0.07 -0.07 -0.02 -0.05 0.01 3 6 -0.07 -0.02 0.02 -0.02 0.00 0.01 0.01 -0.00 0.01 4 6 0.09 -0.12 -0.07 -0.05 0.02 -0.09 -0.07 0.05 -0.03 5 6 0.06 0.00 -0.01 -0.01 0.05 -0.00 -0.02 0.05 -0.02 6 6 -0.07 -0.03 -0.04 0.02 0.02 -0.10 0.02 0.01 -0.04 7 6 -0.19 -0.04 0.04 0.09 0.04 -0.02 0.12 -0.06 0.01 8 8 0.06 -0.14 0.08 -0.04 0.09 -0.06 -0.03 -0.03 0.02 9 8 -0.04 0.18 -0.12 -0.02 -0.14 0.08 0.22 0.08 -0.04 10 6 0.01 0.02 -0.01 0.03 0.01 -0.00 -0.17 -0.11 0.06 11 6 0.02 -0.06 0.03 0.02 0.03 -0.02 -0.15 0.04 -0.03 12 1 -0.00 0.09 -0.05 0.06 -0.19 0.12 -0.25 0.59 -0.36 13 1 0.14 -0.09 0.05 -0.15 0.08 -0.04 0.23 -0.07 0.01 14 1 0.14 -0.08 0.06 -0.14 0.05 -0.05 0.22 -0.02 0.06 15 1 0.12 -0.01 -0.00 -0.09 0.04 -0.02 0.07 -0.16 0.08 16 1 0.12 -0.00 0.01 -0.08 0.02 -0.03 0.06 -0.13 0.10 17 1 0.10 0.10 0.44 -0.00 0.17 0.47 -0.01 0.11 0.22 18 1 0.20 0.00 0.25 -0.03 0.08 0.28 -0.11 0.03 0.11 19 1 -0.01 0.13 0.50 0.05 0.14 0.51 0.02 -0.02 0.05 20 1 0.19 0.06 0.03 -0.15 -0.03 0.03 -0.09 -0.06 -0.09 21 7 0.01 -0.10 -0.10 -0.03 -0.04 -0.07 -0.00 -0.00 -0.01 22 8 -0.03 -0.04 0.08 -0.01 -0.01 0.06 -0.00 0.00 0.01 23 8 0.03 0.08 -0.04 0.03 0.05 -0.03 0.01 0.00 -0.01 24 1 0.08 0.01 0.08 0.21 -0.16 0.08 0.10 0.01 -0.00 28 29 30 A A A Frequencies -- 938.5465 955.5618 1013.8124 Red. masses -- 2.4113 2.3013 1.3736 Frc consts -- 1.2515 1.2380 0.8318 IR Inten -- 28.6457 44.6682 34.3179 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.13 -0.10 -0.17 0.12 0.00 -0.02 0.06 -0.03 2 6 -0.04 0.02 0.07 0.04 -0.01 0.06 -0.01 -0.05 0.08 3 6 -0.11 -0.00 0.03 0.13 0.04 0.02 -0.01 -0.00 -0.09 4 6 0.02 -0.04 -0.04 -0.01 0.02 -0.04 -0.01 0.03 -0.03 5 6 0.01 0.05 -0.12 -0.05 -0.13 -0.08 -0.00 -0.05 0.06 6 6 0.03 0.07 0.10 -0.01 -0.04 0.09 0.00 -0.00 0.03 7 6 -0.04 -0.05 -0.07 0.03 -0.01 -0.05 0.00 -0.00 -0.01 8 8 0.00 -0.02 0.03 0.01 0.04 -0.01 0.00 0.00 0.00 9 8 -0.03 0.03 -0.00 -0.00 -0.02 0.02 -0.01 0.00 0.00 10 6 0.01 0.02 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 11 6 0.02 -0.02 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 12 1 0.03 -0.06 0.04 0.02 -0.05 0.03 -0.00 0.01 -0.00 13 1 0.00 -0.02 0.02 -0.03 0.02 -0.00 0.00 0.00 -0.00 14 1 -0.00 -0.01 0.01 -0.04 0.02 -0.01 0.00 0.00 -0.00 15 1 -0.01 0.02 -0.01 -0.03 0.00 -0.00 0.00 -0.00 0.00 16 1 -0.01 0.03 -0.01 -0.03 0.01 -0.00 0.00 -0.00 0.00 17 1 0.01 0.23 0.61 0.11 0.01 0.73 0.03 -0.14 -0.29 18 1 0.10 0.07 0.29 0.01 0.06 0.23 0.06 0.11 0.09 19 1 -0.14 0.04 -0.08 0.10 -0.05 -0.32 0.06 0.20 0.55 20 1 -0.15 -0.02 -0.37 0.04 -0.07 -0.28 -0.03 -0.15 -0.51 21 7 0.01 0.05 0.06 0.03 -0.03 -0.02 0.02 -0.01 0.01 22 8 0.01 0.01 -0.03 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 23 8 -0.02 -0.03 0.03 0.00 0.01 -0.02 -0.01 0.00 0.01 24 1 0.33 -0.12 -0.20 -0.19 0.20 0.04 0.36 0.22 -0.19 31 32 33 A A A Frequencies -- 1025.3060 1042.5546 1065.8988 Red. masses -- 2.7028 2.2747 1.9074 Frc consts -- 1.6741 1.4567 1.2768 IR Inten -- 83.0746 11.0071 32.4234 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.00 -0.02 0.04 -0.01 -0.07 -0.08 0.01 2 6 -0.00 0.06 -0.01 0.04 -0.07 -0.00 0.08 0.12 0.08 3 6 0.03 0.03 -0.02 -0.12 -0.10 0.07 -0.02 -0.05 -0.10 4 6 0.07 -0.08 0.00 -0.10 0.15 -0.02 0.02 -0.03 0.09 5 6 -0.04 -0.02 0.01 0.14 0.06 -0.05 0.03 0.07 -0.06 6 6 -0.05 0.01 0.01 0.01 -0.06 0.02 -0.06 -0.05 -0.01 7 6 -0.03 0.01 -0.01 -0.01 0.01 0.01 0.01 0.02 0.00 8 8 0.01 0.02 -0.01 0.01 0.01 -0.01 0.01 0.03 -0.02 9 8 -0.09 -0.06 0.03 -0.06 -0.01 0.00 0.03 -0.02 0.01 10 6 0.24 -0.09 0.06 0.08 -0.02 0.01 -0.02 -0.01 0.01 11 6 -0.15 0.11 -0.07 -0.04 0.03 -0.02 0.01 0.01 -0.00 12 1 -0.22 0.47 -0.29 -0.05 0.11 -0.07 0.01 -0.04 0.02 13 1 0.09 0.09 -0.13 0.02 0.03 -0.04 -0.03 0.01 0.00 14 1 0.09 0.15 -0.02 0.02 0.05 -0.01 -0.03 0.01 -0.01 15 1 0.35 -0.17 0.16 0.09 -0.04 0.04 -0.01 -0.01 -0.00 16 1 0.35 -0.21 0.09 0.10 -0.06 0.02 -0.02 -0.00 0.01 17 1 -0.16 0.02 0.04 0.64 -0.05 -0.00 0.10 0.12 0.19 18 1 0.07 -0.08 0.03 -0.06 0.21 -0.01 -0.15 -0.23 -0.34 19 1 0.02 0.13 -0.01 -0.10 -0.39 -0.02 0.09 -0.12 0.49 20 1 -0.11 0.09 -0.02 0.42 -0.18 0.01 0.02 0.06 -0.40 21 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 22 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 23 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 24 1 0.03 -0.03 -0.01 -0.05 -0.00 -0.00 -0.40 -0.23 0.16 34 35 36 A A A Frequencies -- 1066.9282 1117.7538 1146.0348 Red. masses -- 1.6417 2.4146 2.0567 Frc consts -- 1.1011 1.7774 1.5915 IR Inten -- 8.4614 26.6925 39.3304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.00 -0.05 0.02 -0.00 -0.06 0.01 0.01 2 6 0.04 0.08 0.04 0.02 0.06 -0.09 0.01 0.04 -0.03 3 6 0.01 -0.00 0.05 -0.03 -0.01 0.04 0.01 -0.01 0.01 4 6 -0.02 -0.07 -0.14 0.07 -0.04 0.00 0.01 -0.02 0.00 5 6 0.03 0.07 0.08 -0.00 0.03 -0.01 0.01 0.01 -0.00 6 6 -0.04 -0.02 -0.02 -0.19 -0.10 0.06 -0.04 -0.03 0.01 7 6 0.01 0.01 0.00 -0.03 0.04 -0.02 0.03 0.01 -0.00 8 8 0.00 0.01 -0.01 0.03 0.05 -0.03 0.00 0.04 -0.03 9 8 0.02 -0.01 0.00 0.11 -0.03 0.02 0.00 -0.07 0.05 10 6 -0.02 -0.01 0.00 -0.06 -0.08 0.05 0.02 0.16 -0.10 11 6 0.01 0.00 -0.00 0.04 0.06 -0.04 -0.08 -0.13 0.08 12 1 0.01 -0.02 0.02 0.07 -0.17 0.10 -0.15 0.32 -0.20 13 1 -0.02 0.01 0.00 -0.20 0.12 -0.03 0.39 -0.25 0.08 14 1 -0.02 0.00 -0.01 -0.19 0.07 -0.09 0.39 -0.19 0.19 15 1 -0.02 -0.00 -0.00 -0.04 -0.08 0.03 -0.01 0.17 -0.10 16 1 -0.02 0.00 0.00 -0.03 -0.06 0.05 0.00 0.17 -0.11 17 1 -0.01 -0.03 -0.39 0.23 -0.04 -0.01 0.09 -0.01 0.00 18 1 0.05 0.07 0.75 0.07 -0.05 -0.02 -0.04 -0.06 0.02 19 1 -0.00 -0.16 -0.18 -0.05 -0.00 -0.06 0.02 -0.09 0.00 20 1 -0.01 0.05 -0.26 0.11 0.09 0.22 -0.03 0.07 0.06 21 7 0.01 0.00 0.00 0.04 -0.00 0.02 0.04 -0.00 0.01 22 8 -0.00 0.01 0.00 0.00 0.03 -0.02 -0.00 0.02 -0.01 23 8 0.00 -0.00 -0.01 -0.03 -0.02 0.04 -0.02 -0.01 0.02 24 1 -0.26 -0.10 0.11 0.66 0.03 -0.37 0.29 -0.22 -0.23 37 38 39 A A A Frequencies -- 1162.7087 1180.3553 1184.7259 Red. masses -- 1.6519 1.2457 1.5165 Frc consts -- 1.3158 1.0226 1.2541 IR Inten -- 99.5620 22.3579 10.4645 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.05 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 2 6 0.01 -0.01 0.00 0.04 -0.05 0.02 -0.00 0.00 -0.00 3 6 -0.05 -0.01 0.01 -0.04 0.03 0.00 -0.00 -0.00 0.00 4 6 0.06 0.01 -0.00 0.04 0.03 -0.02 0.00 -0.00 -0.00 5 6 -0.04 0.01 -0.01 -0.05 -0.01 0.02 -0.00 0.00 -0.00 6 6 -0.10 -0.03 0.06 -0.04 0.00 -0.03 -0.00 -0.00 0.01 7 6 -0.02 0.02 -0.02 -0.03 0.01 -0.01 0.00 0.00 0.00 8 8 0.01 0.03 -0.02 0.01 0.01 -0.01 0.00 -0.00 -0.00 9 8 0.05 -0.04 0.03 0.04 -0.02 0.01 0.00 -0.03 -0.04 10 6 -0.01 0.03 -0.03 -0.01 0.01 0.00 -0.00 0.09 0.14 11 6 -0.02 -0.03 0.02 -0.00 -0.01 -0.00 -0.00 -0.06 -0.10 12 1 -0.04 0.07 -0.05 -0.01 0.02 -0.00 -0.00 0.13 0.20 13 1 0.08 -0.05 0.02 0.02 -0.02 0.02 0.11 -0.26 0.29 14 1 0.09 -0.06 0.05 0.01 0.00 0.00 -0.10 0.37 -0.10 15 1 -0.02 0.03 -0.02 0.04 0.01 -0.01 0.42 0.19 -0.27 16 1 0.02 0.05 -0.02 0.01 -0.01 0.00 -0.42 -0.32 0.04 17 1 0.07 -0.02 -0.01 -0.21 0.03 0.03 0.01 0.00 0.00 18 1 0.17 0.10 -0.05 0.23 0.21 -0.07 0.00 0.00 0.00 19 1 -0.08 0.14 -0.01 -0.12 0.37 -0.07 0.00 -0.02 0.00 20 1 0.15 -0.05 -0.02 0.58 -0.23 -0.09 -0.02 0.01 0.00 21 7 -0.07 0.01 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 22 8 0.00 -0.03 0.02 -0.00 0.01 -0.00 0.00 -0.00 0.00 23 8 0.03 0.01 -0.04 -0.01 -0.01 0.02 0.00 0.00 -0.00 24 1 -0.21 0.81 0.34 -0.19 -0.49 -0.01 0.01 0.05 0.00 40 41 42 A A A Frequencies -- 1205.1757 1272.0156 1308.3815 Red. masses -- 1.1613 2.4939 1.1073 Frc consts -- 0.9938 2.3775 1.1169 IR Inten -- 46.4187 578.2850 2.8732 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.02 -0.09 -0.11 0.04 -0.00 -0.00 0.00 2 6 -0.02 -0.01 0.01 0.04 0.04 -0.04 -0.00 0.00 -0.00 3 6 0.01 0.05 -0.01 -0.02 0.01 0.01 0.00 0.00 -0.00 4 6 -0.05 -0.05 0.02 0.01 0.02 -0.00 -0.00 0.00 -0.00 5 6 0.02 0.00 -0.01 -0.03 0.05 -0.01 0.00 0.00 -0.00 6 6 0.00 -0.02 0.00 0.01 -0.09 0.03 0.01 -0.00 0.00 7 6 -0.01 0.00 -0.00 0.23 -0.06 0.04 -0.01 0.00 -0.00 8 8 0.00 0.00 -0.00 -0.03 -0.02 0.01 0.00 -0.00 -0.00 9 8 0.00 -0.01 0.00 -0.12 0.08 -0.05 0.00 -0.02 -0.03 10 6 -0.00 0.00 0.00 0.04 -0.01 0.00 -0.00 -0.01 -0.02 11 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 0.07 12 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.09 13 1 0.01 -0.01 0.00 0.01 0.01 -0.03 -0.07 0.17 -0.17 14 1 0.00 0.00 0.00 0.00 0.03 0.00 0.07 -0.23 0.08 15 1 0.01 0.00 -0.00 -0.22 0.04 -0.01 0.61 -0.21 0.14 16 1 0.01 -0.00 0.00 -0.20 0.03 -0.04 -0.59 0.21 -0.13 17 1 0.38 -0.09 -0.02 -0.36 0.15 0.01 -0.02 0.01 0.00 18 1 -0.50 -0.46 0.18 -0.14 -0.13 0.04 -0.01 -0.01 0.01 19 1 -0.10 0.55 -0.10 -0.07 0.25 -0.04 0.00 -0.00 -0.00 20 1 0.13 -0.05 -0.01 0.58 -0.09 0.02 0.01 -0.00 -0.00 21 7 -0.01 0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 0.00 22 8 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 23 8 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 24 1 -0.07 -0.04 0.03 0.29 0.30 -0.07 0.01 0.02 -0.00 43 44 45 A A A Frequencies -- 1321.1023 1377.4260 1404.2654 Red. masses -- 2.2217 5.4894 2.2394 Frc consts -- 2.2846 6.1364 2.6019 IR Inten -- 344.6272 311.6726 8.0161 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.08 -0.03 0.07 0.04 -0.03 -0.13 -0.15 0.05 2 6 -0.00 0.00 0.01 0.08 -0.06 0.01 0.11 0.01 -0.02 3 6 -0.00 -0.05 0.01 -0.05 -0.01 0.01 -0.01 -0.01 0.00 4 6 0.06 -0.02 -0.00 -0.04 0.01 0.00 -0.05 -0.06 0.02 5 6 -0.10 -0.01 0.02 0.04 0.05 -0.01 -0.04 -0.03 0.01 6 6 -0.15 0.03 -0.01 0.01 -0.10 0.02 0.05 0.18 -0.04 7 6 0.19 -0.05 0.03 0.03 -0.01 0.01 0.01 -0.01 -0.01 8 8 -0.02 -0.01 0.01 -0.00 0.01 -0.00 -0.01 -0.02 0.01 9 8 -0.05 0.05 -0.04 -0.02 0.01 -0.01 -0.02 -0.00 0.00 10 6 0.03 -0.02 0.01 0.01 -0.00 0.00 -0.05 0.03 -0.02 11 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.02 -0.01 12 1 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 0.04 -0.12 0.07 13 1 -0.00 0.02 -0.04 0.01 -0.00 -0.01 0.02 -0.04 0.10 14 1 0.01 0.02 0.01 0.01 0.01 0.00 0.03 -0.10 -0.01 15 1 -0.18 0.03 -0.01 -0.05 0.01 -0.01 0.28 -0.09 0.09 16 1 -0.28 0.06 -0.05 -0.04 0.01 -0.01 0.27 -0.12 0.04 17 1 0.58 -0.20 -0.00 -0.32 0.16 -0.01 0.56 -0.20 -0.02 18 1 0.28 0.17 -0.08 0.03 0.08 -0.01 0.25 0.21 -0.09 19 1 -0.02 0.05 -0.00 -0.11 0.24 -0.03 -0.09 0.36 -0.06 20 1 -0.32 0.08 -0.02 -0.47 0.08 -0.01 -0.01 0.06 0.04 21 7 -0.01 0.00 -0.00 0.10 -0.26 -0.22 0.02 -0.03 -0.01 22 8 0.00 -0.02 0.00 0.02 0.28 -0.07 -0.00 0.05 -0.01 23 8 -0.00 0.00 0.01 -0.13 -0.05 0.24 -0.01 -0.01 0.01 24 1 -0.22 -0.34 0.04 -0.32 0.30 0.22 0.11 0.17 -0.00 46 47 48 A A A Frequencies -- 1415.8607 1444.9835 1448.0448 Red. masses -- 1.4814 1.3702 1.8300 Frc consts -- 1.7497 1.6856 2.2608 IR Inten -- 15.5303 11.7073 108.9703 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.02 0.01 0.00 -0.00 -0.03 0.05 -0.01 2 6 -0.03 0.00 0.01 -0.03 0.01 0.00 0.14 -0.02 -0.02 3 6 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.02 -0.09 0.02 4 6 0.03 0.02 -0.01 0.02 0.01 -0.00 -0.09 0.00 0.01 5 6 -0.01 0.02 -0.00 -0.02 -0.00 0.00 0.07 0.04 -0.02 6 6 -0.03 -0.07 0.02 -0.01 -0.00 0.00 -0.01 -0.09 0.02 7 6 0.08 -0.00 0.01 0.04 -0.00 0.00 0.01 0.00 0.01 8 8 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.01 9 8 -0.05 -0.01 0.00 -0.03 -0.01 0.00 -0.01 -0.00 0.00 10 6 -0.09 0.06 -0.04 -0.06 0.05 -0.03 -0.01 0.01 -0.01 11 6 -0.00 0.06 -0.04 0.09 -0.09 0.06 0.02 -0.02 0.01 12 1 0.08 -0.32 0.20 -0.02 0.46 -0.29 -0.01 0.09 -0.06 13 1 0.13 -0.12 0.24 -0.41 0.16 -0.20 -0.08 0.03 -0.04 14 1 0.14 -0.27 -0.00 -0.41 0.25 -0.06 -0.08 0.05 -0.01 15 1 0.47 -0.17 0.19 0.28 -0.07 0.09 0.06 -0.02 0.02 16 1 0.48 -0.25 0.07 0.28 -0.11 0.03 0.06 -0.03 0.01 17 1 -0.12 0.05 0.00 0.03 -0.02 0.00 -0.28 0.15 -0.00 18 1 -0.05 -0.05 0.02 -0.03 -0.04 0.01 0.15 0.23 -0.07 19 1 0.02 -0.09 0.02 0.03 -0.10 0.02 -0.17 0.61 -0.10 20 1 -0.00 -0.01 -0.01 0.08 -0.03 -0.01 -0.51 0.18 0.05 21 7 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.03 0.06 0.05 22 8 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.06 0.01 23 8 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.03 0.01 -0.05 24 1 -0.03 -0.06 -0.00 -0.00 -0.00 0.01 0.00 -0.07 -0.05 49 50 51 A A A Frequencies -- 1505.7856 1511.0392 1525.5020 Red. masses -- 1.0385 1.0680 4.5023 Frc consts -- 1.3873 1.4367 6.1733 IR Inten -- 9.9260 2.0656 276.8666 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 0.02 0.01 -0.01 2 6 0.00 0.00 -0.00 0.00 -0.01 0.00 0.08 -0.15 0.01 3 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.05 0.33 -0.06 4 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.16 -0.21 0.07 5 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.22 -0.03 -0.03 6 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.17 0.06 0.01 7 6 0.00 0.00 0.00 -0.01 0.00 -0.00 0.07 -0.02 0.01 8 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 9 8 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.01 10 6 0.00 -0.01 -0.02 -0.01 0.04 -0.03 0.02 0.03 -0.01 11 6 0.00 -0.03 -0.04 -0.02 -0.03 0.02 0.02 0.01 -0.01 12 1 -0.01 0.37 0.60 0.02 -0.19 0.12 -0.01 0.15 -0.09 13 1 -0.49 0.10 -0.01 0.21 0.13 -0.44 -0.15 -0.08 0.28 14 1 0.49 -0.05 0.09 0.21 0.45 0.08 -0.14 -0.29 -0.05 15 1 -0.01 -0.03 0.02 -0.13 -0.15 0.42 -0.12 -0.05 0.20 16 1 0.01 0.04 -0.02 -0.12 -0.45 -0.05 -0.13 -0.20 -0.05 17 1 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.16 0.08 0.00 18 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.23 0.13 -0.08 19 1 -0.00 0.00 -0.00 0.00 -0.02 0.00 0.11 -0.40 0.05 20 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.05 -0.16 0.05 21 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.01 22 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.01 23 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 24 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.02 52 53 54 A A A Frequencies -- 1532.2508 1573.4703 1650.0601 Red. masses -- 1.1615 3.0681 6.4118 Frc consts -- 1.6067 4.4755 10.2856 IR Inten -- 2.3446 17.8178 221.2699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.05 -0.02 0.01 0.05 -0.06 0.00 2 6 0.01 -0.02 0.00 0.20 -0.10 -0.01 -0.20 0.17 0.01 3 6 -0.01 0.05 -0.01 -0.17 0.03 0.02 0.15 -0.26 0.03 4 6 -0.02 -0.03 0.01 0.18 0.16 -0.06 -0.10 0.10 -0.00 5 6 0.03 -0.00 -0.00 0.03 -0.14 0.02 0.33 -0.22 -0.00 6 6 -0.03 0.00 0.00 -0.09 0.12 -0.02 -0.27 0.24 -0.02 7 6 0.03 0.00 0.00 0.03 0.00 -0.01 0.06 0.02 -0.02 8 8 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.02 9 8 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 10 6 -0.04 -0.04 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.02 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 0.02 -0.18 0.11 0.00 -0.01 0.00 -0.00 0.00 -0.00 13 1 0.18 0.11 -0.37 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 0.17 0.38 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.28 0.11 -0.44 0.01 0.00 -0.01 -0.00 0.00 -0.01 16 1 0.27 0.45 0.10 0.00 0.01 0.00 -0.01 0.01 0.00 17 1 -0.02 0.01 -0.00 -0.22 -0.09 0.05 -0.49 -0.00 0.07 18 1 0.04 0.02 -0.01 -0.53 -0.47 0.19 -0.14 0.10 -0.02 19 1 0.02 -0.06 0.01 -0.17 -0.15 0.05 0.04 0.37 -0.08 20 1 0.01 -0.02 0.01 -0.37 0.06 0.06 0.30 0.04 -0.06 21 7 -0.00 0.00 0.00 -0.01 0.01 0.01 0.05 0.03 -0.08 22 8 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.01 23 8 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.03 -0.02 0.06 24 1 0.00 0.00 0.00 -0.05 -0.05 0.01 -0.04 0.05 0.03 55 56 57 A A A Frequencies -- 1689.2877 1788.1571 2994.0214 Red. masses -- 13.2775 12.2248 1.0773 Frc consts -- 22.3242 23.0306 5.6900 IR Inten -- 477.0443 302.7213 96.4634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 -0.01 0.00 0.00 -0.04 0.02 -0.07 2 6 0.05 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 3 6 -0.03 0.03 -0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.00 4 6 0.03 -0.01 -0.00 -0.01 -0.02 0.00 -0.00 0.00 0.00 5 6 -0.10 0.05 0.00 -0.02 0.04 -0.01 0.00 -0.00 -0.00 6 6 0.10 -0.07 -0.01 -0.00 -0.07 0.02 -0.00 0.00 -0.00 7 6 -0.01 0.02 -0.01 0.17 0.68 -0.39 -0.00 0.00 0.00 8 8 -0.00 -0.01 0.01 -0.14 -0.42 0.25 -0.00 -0.00 -0.00 9 8 0.00 0.00 0.00 0.03 -0.06 0.04 -0.00 -0.00 -0.00 10 6 -0.00 0.00 -0.00 0.04 0.01 -0.00 0.00 -0.00 0.00 11 6 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 12 1 0.00 -0.00 0.00 -0.02 0.06 -0.04 0.00 0.00 -0.00 13 1 -0.00 0.00 -0.00 0.01 -0.02 0.02 -0.00 -0.00 -0.00 14 1 0.00 0.00 -0.00 0.01 -0.02 0.01 -0.00 0.00 0.00 15 1 0.01 -0.00 -0.00 -0.17 0.05 0.03 0.00 0.00 0.00 16 1 0.01 -0.00 0.00 -0.15 -0.00 -0.06 -0.00 -0.00 0.00 17 1 0.15 -0.01 -0.01 0.07 0.03 0.00 -0.00 -0.00 -0.00 18 1 0.02 -0.03 0.01 0.05 0.03 -0.00 0.00 -0.00 0.00 19 1 -0.03 -0.03 0.01 0.00 -0.02 0.01 0.00 0.00 -0.00 20 1 -0.13 0.04 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 21 7 0.25 0.54 -0.51 -0.01 -0.02 0.02 0.00 -0.00 -0.00 22 8 -0.05 -0.34 0.13 0.00 0.01 -0.00 -0.00 0.00 0.00 23 8 -0.16 -0.11 0.30 0.01 0.00 -0.01 -0.00 -0.00 0.00 24 1 -0.06 0.19 0.08 -0.00 -0.01 -0.00 0.45 -0.19 0.87 58 59 60 A A A Frequencies -- 3068.1959 3093.4918 3134.5656 Red. masses -- 1.0353 1.0577 1.1068 Frc consts -- 5.7421 5.9637 6.4075 IR Inten -- 15.1555 14.0226 0.4044 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 -0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 0.00 -0.00 0.00 0.02 0.05 -0.03 -0.00 0.03 0.05 11 6 -0.02 0.04 -0.02 -0.01 -0.01 0.00 0.00 -0.04 -0.06 12 1 0.56 0.09 -0.05 0.09 0.02 -0.01 -0.01 -0.01 -0.01 13 1 -0.13 -0.51 -0.24 0.01 0.03 0.02 0.12 0.47 0.21 14 1 -0.14 -0.01 0.56 0.01 -0.00 -0.04 -0.13 -0.01 0.52 15 1 -0.00 0.00 0.00 -0.13 -0.62 -0.30 -0.09 -0.42 -0.19 16 1 -0.00 0.00 -0.01 -0.14 -0.01 0.69 0.09 0.02 -0.45 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 0.00 -0.00 -0.00 21 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 23 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 24 1 -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 -- 3141.9005 3155.4869 3235.0104 Red. masses -- 1.1021 1.1088 1.0915 Frc consts -- 6.4102 6.5050 6.7302 IR Inten -- 23.5356 46.8377 0.1643 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 0.01 -0.00 3 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.06 -0.06 0.01 5 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.00 6 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 8 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 9 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 -0.01 0.00 0.00 -0.04 -0.06 -0.00 -0.00 -0.00 11 6 -0.08 -0.04 0.02 -0.00 -0.03 -0.05 0.00 0.00 -0.00 12 1 0.80 0.11 -0.06 0.01 -0.00 -0.01 0.00 0.00 0.00 13 1 0.08 0.35 0.17 0.11 0.42 0.19 -0.00 -0.00 -0.00 14 1 0.08 0.00 -0.39 -0.11 -0.02 0.45 -0.00 -0.00 0.00 15 1 0.01 0.06 0.03 0.10 0.48 0.21 0.00 0.00 0.00 16 1 0.02 0.00 -0.09 -0.10 -0.02 0.52 0.00 0.00 0.00 17 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.21 0.05 18 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.64 0.69 -0.07 19 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.20 0.03 -0.03 20 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.10 0.02 21 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 64 65 66 A A A Frequencies -- 3245.5524 3251.3238 3258.8410 Red. masses -- 1.0906 1.0935 1.0979 Frc consts -- 6.7683 6.8108 6.8698 IR Inten -- 10.4869 8.6455 3.5880 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 -0.02 -0.08 0.01 -0.00 -0.01 0.00 -0.01 -0.03 0.01 3 6 0.03 0.01 -0.01 -0.01 -0.00 0.00 -0.08 -0.01 0.01 4 6 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.01 -0.00 5 6 0.00 0.01 -0.00 -0.02 -0.08 0.02 0.00 0.01 -0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 -0.02 -0.08 0.02 0.24 0.90 -0.22 -0.03 -0.11 0.03 18 1 -0.11 0.12 -0.01 -0.15 0.15 -0.01 0.12 -0.13 0.01 19 1 -0.36 -0.07 0.06 0.12 0.02 -0.02 0.87 0.16 -0.15 20 1 0.24 0.86 -0.15 0.03 0.10 -0.02 0.10 0.36 -0.06 21 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 24 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 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 7 and mass 14.00307 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 196.06098 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1752.763372 3287.990146 4432.769495 X 0.999760 -0.020415 0.007963 Y 0.020534 0.999674 -0.015148 Z -0.007651 0.015308 0.999854 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04942 0.02634 0.01954 Rotational constants (GHZ): 1.02965 0.54889 0.40714 Zero-point vibrational energy 485526.3 (Joules/Mol) 116.04356 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 37.17 77.62 101.74 109.86 137.40 (Kelvin) 148.77 257.98 279.71 362.56 387.38 421.35 481.03 533.13 558.14 611.68 640.65 753.98 861.25 938.08 978.52 994.28 1106.40 1178.57 1182.87 1228.38 1236.40 1260.82 1350.36 1374.84 1458.65 1475.19 1500.00 1533.59 1535.07 1608.20 1648.89 1672.88 1698.27 1704.56 1733.98 1830.15 1882.47 1900.77 1981.81 2020.42 2037.11 2079.01 2083.41 2166.49 2174.05 2194.86 2204.57 2263.87 2374.07 2430.51 2572.76 4307.73 4414.45 4450.84 4509.94 4520.49 4540.04 4654.46 4669.63 4677.93 4688.75 Zero-point correction= 0.184927 (Hartree/Particle) Thermal correction to Energy= 0.198263 Thermal correction to Enthalpy= 0.199208 Thermal correction to Gibbs Free Energy= 0.143236 Sum of electronic and zero-point Energies= -704.114502 Sum of electronic and thermal Energies= -704.101165 Sum of electronic and thermal Enthalpies= -704.100221 Sum of electronic and thermal Free Energies= -704.156193 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.412 47.841 117.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.725 Rotational 0.889 2.981 31.613 Vibrational 122.635 41.880 44.464 Vibration 1 0.593 1.985 6.126 Vibration 2 0.596 1.976 4.667 Vibration 3 0.598 1.968 4.133 Vibration 4 0.599 1.965 3.982 Vibration 5 0.603 1.952 3.544 Vibration 6 0.605 1.946 3.389 Vibration 7 0.629 1.868 2.336 Vibration 8 0.635 1.848 2.185 Vibration 9 0.664 1.759 1.717 Vibration 10 0.674 1.730 1.601 Vibration 11 0.688 1.687 1.457 Vibration 12 0.716 1.607 1.239 Vibration 13 0.743 1.533 1.078 Vibration 14 0.756 1.496 1.008 Vibration 15 0.787 1.416 0.875 Vibration 16 0.805 1.371 0.810 Vibration 17 0.879 1.197 0.601 Vibration 18 0.957 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.130640D-65 -65.883923 -151.703339 Total V=0 0.150176D+20 19.176602 44.155758 Vib (Bot) 0.669155D-80 -80.174474 -184.608548 Vib (Bot) 1 0.801522D+01 0.903915 2.081342 Vib (Bot) 2 0.383048D+01 0.583254 1.342991 Vib (Bot) 3 0.291630D+01 0.464832 1.070315 Vib (Bot) 4 0.269856D+01 0.431131 0.992717 Vib (Bot) 5 0.215081D+01 0.332601 0.765842 Vib (Bot) 6 0.198346D+01 0.297424 0.684845 Vib (Bot) 7 0.112041D+01 0.049378 0.113697 Vib (Bot) 8 0.102781D+01 0.011915 0.027435 Vib (Bot) 9 0.773770D+00 -0.111388 -0.256480 Vib (Bot) 10 0.718065D+00 -0.143836 -0.331195 Vib (Bot) 11 0.651972D+00 -0.185771 -0.427754 Vib (Bot) 12 0.557370D+00 -0.253856 -0.584525 Vib (Bot) 13 0.491145D+00 -0.308790 -0.711016 Vib (Bot) 14 0.463482D+00 -0.333967 -0.768987 Vib (Bot) 15 0.411390D+00 -0.385747 -0.888215 Vib (Bot) 16 0.386604D+00 -0.412734 -0.950356 Vib (Bot) 17 0.306872D+00 -0.513042 -1.181323 Vib (Bot) 18 0.249809D+00 -0.602391 -1.387057 Vib (V=0) 0.769221D+05 4.886051 11.250549 Vib (V=0) 1 0.853080D+01 0.930990 2.143683 Vib (V=0) 2 0.436298D+01 0.639783 1.473155 Vib (V=0) 3 0.345885D+01 0.538932 1.240936 Vib (V=0) 4 0.324449D+01 0.511146 1.176957 Vib (V=0) 5 0.270816D+01 0.432674 0.996269 Vib (V=0) 6 0.254551D+01 0.405776 0.934333 Vib (V=0) 7 0.172692D+01 0.237271 0.546337 Vib (V=0) 8 0.164298D+01 0.215632 0.496512 Vib (V=0) 9 0.142126D+01 0.152674 0.351544 Vib (V=0) 10 0.137500D+01 0.138301 0.318451 Vib (V=0) 11 0.132162D+01 0.121108 0.278862 Vib (V=0) 12 0.124877D+01 0.096484 0.222162 Vib (V=0) 13 0.120087D+01 0.079497 0.183049 Vib (V=0) 14 0.118177D+01 0.072534 0.167017 Vib (V=0) 15 0.114749D+01 0.059748 0.137576 Vib (V=0) 16 0.113203D+01 0.053858 0.124013 Vib (V=0) 17 0.108666D+01 0.036094 0.083109 Vib (V=0) 18 0.105893D+01 0.024868 0.057261 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107905D+09 8.033041 18.496760 Rotational 0.180930D+07 6.257510 14.408449 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009764 0.000001995 -0.000004956 2 6 0.000000438 0.000003659 0.000003539 3 6 0.000000252 -0.000001076 -0.000002196 4 6 0.000005674 -0.000007597 -0.000001313 5 6 0.000002520 -0.000008750 -0.000003114 6 6 -0.000009479 -0.000004547 0.000002721 7 6 -0.000011872 -0.000002774 0.000002944 8 8 0.000002057 -0.000012804 -0.000007732 9 8 0.000007146 -0.000002505 0.000010751 10 6 -0.000000151 -0.000001952 -0.000016758 11 6 0.000002016 0.000004365 0.000002375 12 1 -0.000000345 0.000004276 0.000000355 13 1 -0.000001843 0.000008722 0.000002315 14 1 0.000006647 0.000006043 0.000000188 15 1 0.000000632 -0.000006000 0.000000741 16 1 -0.000007846 -0.000002946 0.000002906 17 1 -0.000000167 -0.000014234 -0.000002663 18 1 0.000002269 -0.000010615 -0.000002273 19 1 0.000006173 0.000000019 -0.000001338 20 1 0.000002593 0.000012018 0.000000861 21 7 -0.000003428 0.000013467 0.000010010 22 8 -0.000004860 0.000012913 0.000000976 23 8 -0.000011622 0.000002038 0.000000262 24 1 0.000003431 0.000006285 0.000001397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016758 RMS 0.000006271 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010450 RMS 0.000001897 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 --- 0.00150 0.00186 0.00266 0.00329 0.00823 Eigenvalues --- 0.01141 0.01400 0.01874 0.02012 0.02137 Eigenvalues --- 0.02221 0.02396 0.03232 0.03409 0.04455 Eigenvalues --- 0.04623 0.04627 0.04723 0.05228 0.06116 Eigenvalues --- 0.06346 0.07662 0.09548 0.11179 0.11394 Eigenvalues --- 0.12148 0.12333 0.12831 0.12958 0.13609 Eigenvalues --- 0.14403 0.16778 0.17009 0.17673 0.18200 Eigenvalues --- 0.19092 0.19907 0.20825 0.21616 0.23001 Eigenvalues --- 0.24010 0.25215 0.29279 0.29701 0.30685 Eigenvalues --- 0.32534 0.32671 0.34123 0.34314 0.34369 Eigenvalues --- 0.34987 0.35200 0.35761 0.36670 0.36873 Eigenvalues --- 0.37172 0.37225 0.37312 0.37922 0.41801 Eigenvalues --- 0.46968 0.48989 0.54427 0.63572 0.82576 Eigenvalues --- 0.86813 Angle between quadratic step and forces= 77.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029981 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79753 0.00000 0.00000 0.00001 0.00001 2.79754 R2 2.80943 -0.00001 0.00000 -0.00003 -0.00003 2.80940 R3 2.95434 -0.00000 0.00000 -0.00002 -0.00002 2.95432 R4 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 R5 2.58682 -0.00000 0.00000 -0.00001 -0.00001 2.58681 R6 2.05070 -0.00000 0.00000 -0.00000 -0.00000 2.05070 R7 2.66203 -0.00000 0.00000 0.00000 0.00000 2.66203 R8 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04733 R9 2.68102 0.00000 0.00000 0.00000 0.00000 2.68102 R10 2.05253 -0.00000 0.00000 -0.00000 -0.00000 2.05253 R11 2.58054 0.00000 0.00000 0.00000 0.00000 2.58054 R12 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R13 2.84622 0.00000 0.00000 0.00001 0.00001 2.84623 R14 2.29213 0.00001 0.00000 0.00001 0.00001 2.29214 R15 2.50894 -0.00001 0.00000 -0.00002 -0.00002 2.50892 R16 2.76792 0.00001 0.00000 0.00006 0.00006 2.76798 R17 2.85974 -0.00000 0.00000 -0.00001 -0.00001 2.85973 R18 2.06537 -0.00000 0.00000 -0.00001 -0.00001 2.06536 R19 2.06543 -0.00000 0.00000 -0.00001 -0.00001 2.06542 R20 2.06858 0.00000 0.00000 0.00000 0.00000 2.06858 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06768 -0.00000 0.00000 -0.00000 -0.00000 2.06768 R23 2.29827 -0.00000 0.00000 0.00000 0.00000 2.29827 R24 2.29941 0.00000 0.00000 0.00001 0.00001 2.29941 A1 2.04576 0.00000 0.00000 0.00001 0.00001 2.04577 A2 1.89398 -0.00000 0.00000 -0.00002 -0.00002 1.89396 A3 1.85800 -0.00000 0.00000 -0.00003 -0.00003 1.85797 A4 1.99022 0.00000 0.00000 0.00002 0.00002 1.99024 A5 1.86094 0.00000 0.00000 0.00002 0.00002 1.86096 A6 1.79224 -0.00000 0.00000 0.00001 0.00001 1.79224 A7 2.10843 -0.00000 0.00000 -0.00001 -0.00001 2.10842 A8 2.04467 0.00000 0.00000 -0.00000 -0.00000 2.04467 A9 2.13001 0.00000 0.00000 0.00001 0.00001 2.13002 A10 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A11 2.10836 0.00000 0.00000 0.00001 0.00001 2.10837 A12 2.09637 -0.00000 0.00000 -0.00001 -0.00001 2.09635 A13 2.14422 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A14 2.07405 -0.00000 0.00000 -0.00001 -0.00001 2.07404 A15 2.06481 0.00000 0.00000 0.00001 0.00001 2.06482 A16 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A17 2.09538 0.00000 0.00000 0.00001 0.00001 2.09539 A18 2.08994 -0.00000 0.00000 -0.00001 -0.00001 2.08993 A19 2.08623 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A20 2.11332 0.00000 0.00000 0.00003 0.00003 2.11334 A21 2.07981 -0.00000 0.00000 -0.00002 -0.00002 2.07979 A22 2.13105 0.00000 0.00000 -0.00000 -0.00000 2.13104 A23 1.93841 0.00000 0.00000 0.00002 0.00002 1.93843 A24 2.21345 -0.00000 0.00000 -0.00001 -0.00001 2.21344 A25 2.03975 0.00000 0.00000 0.00000 0.00000 2.03975 A26 1.87434 -0.00000 0.00000 -0.00003 -0.00003 1.87431 A27 1.87907 -0.00000 0.00000 -0.00003 -0.00003 1.87904 A28 1.87745 0.00000 0.00000 -0.00001 -0.00001 1.87743 A29 1.96586 0.00000 0.00000 0.00002 0.00002 1.96587 A30 1.96575 0.00000 0.00000 0.00001 0.00001 1.96577 A31 1.89728 0.00000 0.00000 0.00003 0.00003 1.89732 A32 1.90215 0.00000 0.00000 0.00001 0.00001 1.90215 A33 1.93795 -0.00000 0.00000 -0.00001 -0.00001 1.93794 A34 1.93865 -0.00000 0.00000 -0.00000 -0.00000 1.93865 A35 1.89144 0.00000 0.00000 0.00000 0.00000 1.89145 A36 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A37 1.90124 0.00000 0.00000 0.00000 0.00000 1.90125 A38 2.01184 0.00000 0.00000 0.00001 0.00001 2.01185 A39 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A40 2.22545 -0.00000 0.00000 -0.00001 -0.00001 2.22543 D1 0.13332 0.00000 0.00000 -0.00002 -0.00002 0.13331 D2 -3.02134 -0.00000 0.00000 -0.00006 -0.00006 -3.02139 D3 2.41850 0.00000 0.00000 -0.00000 -0.00000 2.41850 D4 -0.73616 0.00000 0.00000 -0.00004 -0.00004 -0.73620 D5 -1.94650 -0.00000 0.00000 -0.00002 -0.00002 -1.94652 D6 1.18203 -0.00000 0.00000 -0.00006 -0.00006 1.18197 D7 -0.09900 -0.00000 0.00000 -0.00004 -0.00004 -0.09905 D8 3.13729 -0.00000 0.00000 -0.00003 -0.00003 3.13726 D9 -2.33891 -0.00000 0.00000 -0.00004 -0.00004 -2.33895 D10 0.89738 0.00000 0.00000 -0.00002 -0.00002 0.89736 D11 1.97925 -0.00000 0.00000 -0.00006 -0.00006 1.97918 D12 -1.06764 -0.00000 0.00000 -0.00005 -0.00005 -1.06769 D13 0.98546 -0.00000 0.00000 0.00014 0.00014 0.98561 D14 -2.13836 -0.00000 0.00000 0.00015 0.00015 -2.13821 D15 -2.98273 0.00000 0.00000 0.00015 0.00015 -2.98258 D16 0.17663 -0.00000 0.00000 0.00016 0.00016 0.17679 D17 -0.97687 0.00000 0.00000 0.00018 0.00018 -0.97669 D18 2.18248 0.00000 0.00000 0.00019 0.00019 2.18267 D19 -0.10461 0.00000 0.00000 0.00006 0.00006 -0.10455 D20 3.09691 0.00000 0.00000 0.00002 0.00002 3.09693 D21 3.05070 0.00000 0.00000 0.00010 0.00010 3.05080 D22 -0.03097 0.00000 0.00000 0.00006 0.00006 -0.03091 D23 0.04088 -0.00000 0.00000 -0.00005 -0.00005 0.04082 D24 -3.08475 -0.00000 0.00000 -0.00007 -0.00007 -3.08482 D25 3.12297 -0.00000 0.00000 -0.00001 -0.00001 3.12296 D26 -0.00266 -0.00000 0.00000 -0.00003 -0.00003 -0.00268 D27 -0.00798 0.00000 0.00000 -0.00001 -0.00001 -0.00798 D28 3.12630 0.00000 0.00000 0.00001 0.00001 3.12631 D29 3.11773 0.00000 0.00000 0.00001 0.00001 3.11774 D30 -0.03118 0.00000 0.00000 0.00002 0.00002 -0.03116 D31 0.03963 0.00000 0.00000 0.00005 0.00005 0.03968 D32 3.08835 0.00000 0.00000 0.00004 0.00004 3.08839 D33 -3.09467 0.00000 0.00000 0.00004 0.00004 -3.09463 D34 -0.04595 0.00000 0.00000 0.00002 0.00002 -0.04593 D35 -2.85300 -0.00000 0.00000 -0.00017 -0.00017 -2.85318 D36 0.31236 -0.00000 0.00000 -0.00018 -0.00018 0.31218 D37 0.38295 -0.00000 0.00000 -0.00016 -0.00016 0.38279 D38 -2.73488 -0.00000 0.00000 -0.00017 -0.00017 -2.73504 D39 3.13555 0.00000 0.00000 0.00004 0.00004 3.13559 D40 0.01911 0.00000 0.00000 0.00003 0.00003 0.01914 D41 -3.13983 -0.00000 0.00000 -0.00031 -0.00031 -3.14015 D42 -1.01868 -0.00000 0.00000 -0.00033 -0.00033 -1.01900 D43 1.02324 0.00000 0.00000 -0.00031 -0.00031 1.02293 D44 -3.14085 -0.00000 0.00000 -0.00004 -0.00004 -3.14089 D45 -1.05863 0.00000 0.00000 -0.00004 -0.00004 -1.05867 D46 1.05994 -0.00000 0.00000 -0.00004 -0.00004 1.05989 D47 1.07646 0.00000 0.00000 0.00000 0.00000 1.07647 D48 -3.12449 0.00000 0.00000 0.00000 0.00000 -3.12449 D49 -1.00593 0.00000 0.00000 -0.00000 -0.00000 -1.00593 D50 -1.07705 -0.00000 0.00000 -0.00007 -0.00007 -1.07711 D51 1.00518 -0.00000 0.00000 -0.00006 -0.00006 1.00512 D52 3.12374 -0.00000 0.00000 -0.00007 -0.00007 3.12367 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001288 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-1.755803D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4804 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4867 -DE/DX = 0.0 ! ! R3 R(1,21) 1.5634 -DE/DX = 0.0 ! ! R4 R(1,24) 1.1068 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3689 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0852 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4087 -DE/DX = 0.0 ! ! R8 R(3,19) 1.0834 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4187 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0862 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3656 -DE/DX = 0.0 ! ! R12 R(5,17) 1.0839 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5062 -DE/DX = 0.0 ! ! R14 R(7,8) 1.2129 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3277 -DE/DX = 0.0 ! ! R16 R(9,10) 1.4647 -DE/DX = 0.0 ! ! R17 R(10,11) 1.5133 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0929 -DE/DX = 0.0 ! ! R19 R(10,16) 1.093 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0946 -DE/DX = 0.0 ! ! R21 R(11,13) 1.0942 -DE/DX = 0.0 ! ! R22 R(11,14) 1.0942 -DE/DX = 0.0 ! ! R23 R(21,22) 1.2162 -DE/DX = 0.0 ! ! R24 R(21,23) 1.2168 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.2134 -DE/DX = 0.0 ! ! A2 A(2,1,21) 108.5169 -DE/DX = 0.0 ! ! A3 A(2,1,24) 106.4555 -DE/DX = 0.0 ! ! A4 A(6,1,21) 114.0313 -DE/DX = 0.0 ! ! A5 A(6,1,24) 106.6241 -DE/DX = 0.0 ! ! A6 A(21,1,24) 102.6877 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.804 -DE/DX = 0.0 ! ! A8 A(1,2,20) 117.151 -DE/DX = 0.0 ! ! A9 A(3,2,20) 122.0406 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.9974 -DE/DX = 0.0 ! ! A11 A(2,3,19) 120.8002 -DE/DX = 0.0 ! ! A12 A(4,3,19) 120.113 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.8546 -DE/DX = 0.0 ! ! A14 A(3,4,18) 118.8343 -DE/DX = 0.0 ! ! A15 A(5,4,18) 118.305 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1973 -DE/DX = 0.0 ! ! A17 A(4,5,17) 120.0566 -DE/DX = 0.0 ! ! A18 A(6,5,17) 119.7448 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.5321 -DE/DX = 0.0 ! ! A20 A(1,6,7) 121.0842 -DE/DX = 0.0 ! ! A21 A(5,6,7) 119.1644 -DE/DX = 0.0 ! ! A22 A(6,7,8) 122.0999 -DE/DX = 0.0 ! ! A23 A(6,7,9) 111.0628 -DE/DX = 0.0 ! ! A24 A(8,7,9) 126.8213 -DE/DX = 0.0 ! ! A25 A(7,9,10) 116.8692 -DE/DX = 0.0 ! ! A26 A(9,10,11) 107.3915 -DE/DX = 0.0 ! ! A27 A(9,10,15) 107.6629 -DE/DX = 0.0 ! ! A28 A(9,10,16) 107.5697 -DE/DX = 0.0 ! ! A29 A(11,10,15) 112.6354 -DE/DX = 0.0 ! ! A30 A(11,10,16) 112.6294 -DE/DX = 0.0 ! ! A31 A(15,10,16) 108.7063 -DE/DX = 0.0 ! ! A32 A(10,11,12) 108.9849 -DE/DX = 0.0 ! ! A33 A(10,11,13) 111.0365 -DE/DX = 0.0 ! ! A34 A(10,11,14) 111.0765 -DE/DX = 0.0 ! ! A35 A(12,11,13) 108.3718 -DE/DX = 0.0 ! ! A36 A(12,11,14) 108.3598 -DE/DX = 0.0 ! ! A37 A(13,11,14) 108.9332 -DE/DX = 0.0 ! ! A38 A(1,21,22) 115.2698 -DE/DX = 0.0 ! ! A39 A(1,21,23) 117.2124 -DE/DX = 0.0 ! ! A40 A(22,21,23) 127.5086 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 7.6388 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) -173.1099 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 138.5698 -DE/DX = 0.0 ! ! D4 D(21,1,2,20) -42.1789 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) -111.5261 -DE/DX = 0.0 ! ! D6 D(24,1,2,20) 67.7252 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -5.6725 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 179.7534 -DE/DX = 0.0 ! ! D9 D(21,1,6,5) -134.0097 -DE/DX = 0.0 ! ! D10 D(21,1,6,7) 51.4162 -DE/DX = 0.0 ! ! D11 D(24,1,6,5) 113.4026 -DE/DX = 0.0 ! ! D12 D(24,1,6,7) -61.1715 -DE/DX = 0.0 ! ! D13 D(2,1,21,22) 56.463 -DE/DX = 0.0 ! ! D14 D(2,1,21,23) -122.5192 -DE/DX = 0.0 ! ! D15 D(6,1,21,22) -170.8979 -DE/DX = 0.0 ! ! D16 D(6,1,21,23) 10.1199 -DE/DX = 0.0 ! ! D17 D(24,1,21,22) -55.9708 -DE/DX = 0.0 ! ! D18 D(24,1,21,23) 125.047 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -5.9938 -DE/DX = 0.0 ! ! D20 D(1,2,3,19) 177.4396 -DE/DX = 0.0 ! ! D21 D(20,2,3,4) 174.7922 -DE/DX = 0.0 ! ! D22 D(20,2,3,19) -1.7744 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 2.3421 -DE/DX = 0.0 ! ! D24 D(2,3,4,18) -176.743 -DE/DX = 0.0 ! ! D25 D(19,3,4,5) 178.9328 -DE/DX = 0.0 ! ! D26 D(19,3,4,18) -0.1523 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.4572 -DE/DX = 0.0 ! ! D28 D(3,4,5,17) 179.1237 -DE/DX = 0.0 ! ! D29 D(18,4,5,6) 178.6325 -DE/DX = 0.0 ! ! D30 D(18,4,5,17) -1.7866 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 2.2706 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 176.9494 -DE/DX = 0.0 ! ! D33 D(17,5,6,1) -177.3116 -DE/DX = 0.0 ! ! D34 D(17,5,6,7) -2.6328 -DE/DX = 0.0 ! ! D35 D(1,6,7,8) -163.4651 -DE/DX = 0.0 ! ! D36 D(1,6,7,9) 17.8967 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 21.9413 -DE/DX = 0.0 ! ! D38 D(5,6,7,9) -156.6969 -DE/DX = 0.0 ! ! D39 D(6,7,9,10) 179.6537 -DE/DX = 0.0 ! ! D40 D(8,7,9,10) 1.0949 -DE/DX = 0.0 ! ! D41 D(7,9,10,11) -179.8991 -DE/DX = 0.0 ! ! D42 D(7,9,10,15) -58.3658 -DE/DX = 0.0 ! ! D43 D(7,9,10,16) 58.6271 -DE/DX = 0.0 ! ! D44 D(9,10,11,12) -179.9577 -DE/DX = 0.0 ! ! D45 D(9,10,11,13) -60.6548 -DE/DX = 0.0 ! ! D46 D(9,10,11,14) 60.7298 -DE/DX = 0.0 ! ! D47 D(15,10,11,12) 61.6768 -DE/DX = 0.0 ! ! D48 D(15,10,11,13) -179.0203 -DE/DX = 0.0 ! ! D49 D(15,10,11,14) -57.6357 -DE/DX = 0.0 ! ! D50 D(16,10,11,12) -61.7102 -DE/DX = 0.0 ! ! D51 D(16,10,11,13) 57.5927 -DE/DX = 0.0 ! ! D52 D(16,10,11,14) 178.9773 -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 0.406965D+01 0.103440D+02 0.345039D+02 x 0.121801D+01 0.309588D+01 0.103267D+02 y 0.168023D+01 0.427073D+01 0.142456D+02 z 0.350075D+01 0.889803D+01 0.296806D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.148986D+03 0.220774D+02 0.245644D+02 aniso 0.101518D+03 0.150434D+02 0.167380D+02 xx 0.175413D+03 0.259935D+02 0.289216D+02 yx 0.693931D+01 0.102830D+01 0.114414D+01 yy 0.840657D+02 0.124573D+02 0.138606D+02 zx 0.874327D+01 0.129562D+01 0.144157D+01 zy 0.106455D+02 0.157750D+01 0.175521D+01 zz 0.187479D+03 0.277815D+02 0.309111D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00804161 -0.19154350 -0.08638041 6 -0.82360814 -1.35625386 2.32286751 6 0.87307788 -1.78610000 4.22763142 6 3.45722699 -1.32818828 3.78167562 6 4.38198418 -0.34914961 1.46345142 6 2.75107719 0.17754995 -0.46577329 6 3.76299831 1.33755597 -2.85979700 8 5.96745265 1.16012324 -3.46207470 8 1.95953541 2.56435226 -4.09966705 6 2.68785762 3.80189884 -6.46597098 6 0.35096507 5.06578602 -7.52409267 1 0.84074121 6.00767505 -9.29947169 1 -1.13281621 3.67850181 -7.91011131 1 -0.38360468 6.48682484 -6.21399910 1 4.19229623 5.14864819 -6.03161442 1 3.44320856 2.34773790 -7.72329127 1 6.38653083 -0.00436336 1.22227794 1 4.81003498 -1.76642955 5.26178966 1 0.26242357 -2.56651069 6.01917974 1 -2.81139404 -1.82414736 2.51040901 7 -1.35072573 -1.59828712 -2.31042871 8 -3.64618726 -1.63669682 -2.20357661 8 -0.00768053 -2.55180215 -3.91489360 1 -0.88039497 1.70832217 -0.15119362 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.406965D+01 0.103440D+02 0.345039D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.406965D+01 0.103440D+02 0.345039D+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 0.148986D+03 0.220774D+02 0.245644D+02 aniso 0.101518D+03 0.150434D+02 0.167380D+02 xx 0.170655D+03 0.252884D+02 0.281371D+02 yx 0.716905D+01 0.106234D+01 0.118202D+01 yy 0.937540D+02 0.138929D+02 0.154580D+02 zx 0.643976D+01 0.954274D+00 0.106177D+01 zy -0.319240D+02 -0.473065D+01 -0.526356D+01 zz 0.182549D+03 0.270509D+02 0.300982D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-31G(d)\C9H10N1O4(1+)\BESSELMAN\24- Dec-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq\\C9H10O4N(+1) orthoa arenium nitration of ethyl benzoate is omer 1\\1,1\C,-0.010998225,-0.1106620613,0.0038015684\C,0.0007188772,- 0.1154776381,1.4841365288\C,1.1721152343,0.0344152292,2.1763878124\C,2 .3870134135,0.0662565786,1.4640684917\C,2.4512380253,-0.0021288473,0.0 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IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 55 minutes 29.8 seconds. Elapsed time: 0 days 0 hours 4 minutes 39.0 seconds. File lengths (MBytes): RWF= 228 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 09:32:36 2020.