Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556311/Gau-20994.inp" -scrdir="/scratch/webmo-13362/556311/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 20995. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 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) meta arenium nitration of ethyl benzoate isomer 2 -------------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 C 3 B9 4 A8 5 D7 0 O 10 B10 3 A9 4 D8 0 O 10 B11 3 A10 4 D9 0 C 12 B12 10 A11 3 D10 0 C 13 B13 12 A12 10 D11 0 H 14 B14 13 A13 12 D12 0 H 14 B15 13 A14 12 D13 0 H 14 B16 13 A15 12 D14 0 H 13 B17 12 A16 10 D15 0 H 13 B18 12 A17 10 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 1.47351 B2 1.37124 B3 1.41753 B4 1.41272 B5 1.47457 B6 1.0858 B7 1.08505 B8 1.08838 B9 1.51463 B10 1.21075 B11 1.32439 B12 1.47473 B13 1.51251 B14 1.09469 B15 1.09416 B16 1.09414 B17 1.09286 B18 1.09287 B19 1.0853 B20 1.5924 B21 1.21105 B22 1.21121 B23 1.11256 A1 119.91362 A2 119.28543 A3 122.90832 A4 117.82009 A5 117.79475 A6 120.74809 A7 120.33398 A8 117.217 A9 120.94841 A10 111.50055 A11 116.60584 A12 107.50456 A13 108.93181 A14 111.33206 A15 111.3239 A16 107.31658 A17 107.29629 A18 118.57491 A19 112.89289 A20 115.24775 A21 115.26064 A22 105.65445 D1 -5.24008 D2 0.56147 D3 9.72447 D4 172.33613 D5 -177.15715 D6 177.32414 D7 177.89401 D8 0.15533 D9 -179.81688 D10 179.55351 D11 -179.61943 D12 179.9694 D13 -60.95145 D14 60.88849 D15 -57.85442 D16 58.6191 D17 -172.43951 D18 144.252 D19 23.26116 D20 -159.20924 D21 -108.12981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4735 estimate D2E/DX2 ! ! R2 R(1,6) 1.4746 estimate D2E/DX2 ! ! R3 R(1,21) 1.5924 estimate D2E/DX2 ! ! R4 R(1,24) 1.1126 estimate D2E/DX2 ! ! R5 R(2,3) 1.3712 estimate D2E/DX2 ! ! R6 R(2,20) 1.0853 estimate D2E/DX2 ! ! R7 R(3,4) 1.4175 estimate D2E/DX2 ! ! R8 R(3,10) 1.5146 estimate D2E/DX2 ! ! R9 R(4,5) 1.4127 estimate D2E/DX2 ! ! R10 R(4,9) 1.0884 estimate D2E/DX2 ! ! R11 R(5,6) 1.3701 estimate D2E/DX2 ! ! R12 R(5,8) 1.085 estimate D2E/DX2 ! ! R13 R(6,7) 1.0858 estimate D2E/DX2 ! ! R14 R(10,11) 1.2108 estimate D2E/DX2 ! ! R15 R(10,12) 1.3244 estimate D2E/DX2 ! ! R16 R(12,13) 1.4747 estimate D2E/DX2 ! ! R17 R(13,14) 1.5125 estimate D2E/DX2 ! ! R18 R(13,18) 1.0929 estimate D2E/DX2 ! ! R19 R(13,19) 1.0929 estimate D2E/DX2 ! ! R20 R(14,15) 1.0947 estimate D2E/DX2 ! ! R21 R(14,16) 1.0942 estimate D2E/DX2 ! ! R22 R(14,17) 1.0941 estimate D2E/DX2 ! ! R23 R(21,22) 1.211 estimate D2E/DX2 ! ! R24 R(21,23) 1.2112 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.8201 estimate D2E/DX2 ! ! A2 A(2,1,21) 112.8929 estimate D2E/DX2 ! ! A3 A(2,1,24) 105.6545 estimate D2E/DX2 ! ! A4 A(6,1,21) 112.942 estimate D2E/DX2 ! ! A5 A(6,1,24) 105.7811 estimate D2E/DX2 ! ! A6 A(21,1,24) 99.4113 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.9136 estimate D2E/DX2 ! ! A8 A(1,2,20) 118.5749 estimate D2E/DX2 ! ! A9 A(3,2,20) 121.475 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.2854 estimate D2E/DX2 ! ! A11 A(2,3,10) 123.4398 estimate D2E/DX2 ! ! A12 A(4,3,10) 117.217 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.9083 estimate D2E/DX2 ! ! A14 A(3,4,9) 116.7282 estimate D2E/DX2 ! ! A15 A(5,4,9) 120.334 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.4098 estimate D2E/DX2 ! ! A17 A(4,5,8) 119.7938 estimate D2E/DX2 ! ! A18 A(6,5,8) 120.7481 estimate D2E/DX2 ! ! A19 A(1,6,5) 119.9176 estimate D2E/DX2 ! ! A20 A(1,6,7) 117.7947 estimate D2E/DX2 ! ! A21 A(5,6,7) 122.2517 estimate D2E/DX2 ! ! A22 A(3,10,11) 120.9484 estimate D2E/DX2 ! ! A23 A(3,10,12) 111.5005 estimate D2E/DX2 ! ! A24 A(11,10,12) 127.551 estimate D2E/DX2 ! ! A25 A(10,12,13) 116.6058 estimate D2E/DX2 ! ! A26 A(12,13,14) 107.5046 estimate D2E/DX2 ! ! A27 A(12,13,18) 107.3166 estimate D2E/DX2 ! ! A28 A(12,13,19) 107.2963 estimate D2E/DX2 ! ! A29 A(14,13,18) 112.9405 estimate D2E/DX2 ! ! A30 A(14,13,19) 112.9471 estimate D2E/DX2 ! ! A31 A(18,13,19) 108.5323 estimate D2E/DX2 ! ! A32 A(13,14,15) 108.9318 estimate D2E/DX2 ! ! A33 A(13,14,16) 111.3321 estimate D2E/DX2 ! ! A34 A(13,14,17) 111.3239 estimate D2E/DX2 ! ! A35 A(15,14,16) 108.0717 estimate D2E/DX2 ! ! A36 A(15,14,17) 108.0771 estimate D2E/DX2 ! ! A37 A(16,14,17) 108.9947 estimate D2E/DX2 ! ! A38 A(1,21,22) 115.2477 estimate D2E/DX2 ! ! A39 A(1,21,23) 115.2606 estimate D2E/DX2 ! ! A40 A(22,21,23) 129.4352 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 9.7245 estimate D2E/DX2 ! ! D2 D(6,1,2,20) -172.4395 estimate D2E/DX2 ! ! D3 D(21,1,2,3) 144.252 estimate D2E/DX2 ! ! D4 D(21,1,2,20) -37.912 estimate D2E/DX2 ! ! D5 D(24,1,2,3) -108.1298 estimate D2E/DX2 ! ! D6 D(24,1,2,20) 69.7062 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -9.7963 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 172.3361 estimate D2E/DX2 ! ! D9 D(21,1,6,5) -144.3027 estimate D2E/DX2 ! ! D10 D(21,1,6,7) 37.8297 estimate D2E/DX2 ! ! D11 D(24,1,6,5) 107.9905 estimate D2E/DX2 ! ! D12 D(24,1,6,7) -69.8771 estimate D2E/DX2 ! ! D13 D(2,1,21,22) 23.2612 estimate D2E/DX2 ! ! D14 D(2,1,21,23) -159.2092 estimate D2E/DX2 ! ! D15 D(6,1,21,22) 160.0514 estimate D2E/DX2 ! ! D16 D(6,1,21,23) -22.4189 estimate D2E/DX2 ! ! D17 D(24,1,21,22) -88.2631 estimate D2E/DX2 ! ! D18 D(24,1,21,23) 89.2665 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -5.2401 estimate D2E/DX2 ! ! D20 D(1,2,3,10) 177.6027 estimate D2E/DX2 ! ! D21 D(20,2,3,4) 176.9882 estimate D2E/DX2 ! ! D22 D(20,2,3,10) -0.169 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 0.5615 estimate D2E/DX2 ! ! D24 D(2,3,4,9) -177.4654 estimate D2E/DX2 ! ! D25 D(10,3,4,5) 177.894 estimate D2E/DX2 ! ! D26 D(10,3,4,9) -0.1328 estimate D2E/DX2 ! ! D27 D(2,3,10,11) 177.3672 estimate D2E/DX2 ! ! D28 D(2,3,10,12) -2.605 estimate D2E/DX2 ! ! D29 D(4,3,10,11) 0.1553 estimate D2E/DX2 ! ! D30 D(4,3,10,12) -179.8169 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -0.634 estimate D2E/DX2 ! ! D32 D(3,4,5,8) -178.1247 estimate D2E/DX2 ! ! D33 D(9,4,5,6) 177.3241 estimate D2E/DX2 ! ! D34 D(9,4,5,8) -0.1666 estimate D2E/DX2 ! ! D35 D(4,5,6,1) 5.3766 estimate D2E/DX2 ! ! D36 D(4,5,6,7) -176.8539 estimate D2E/DX2 ! ! D37 D(8,5,6,1) -177.1572 estimate D2E/DX2 ! ! D38 D(8,5,6,7) 0.6123 estimate D2E/DX2 ! ! D39 D(3,10,12,13) 179.5535 estimate D2E/DX2 ! ! D40 D(11,10,12,13) -0.4164 estimate D2E/DX2 ! ! D41 D(10,12,13,14) -179.6194 estimate D2E/DX2 ! ! D42 D(10,12,13,18) -57.8544 estimate D2E/DX2 ! ! D43 D(10,12,13,19) 58.6191 estimate D2E/DX2 ! ! D44 D(12,13,14,15) 179.9694 estimate D2E/DX2 ! ! D45 D(12,13,14,16) -60.9515 estimate D2E/DX2 ! ! D46 D(12,13,14,17) 60.8885 estimate D2E/DX2 ! ! D47 D(18,13,14,15) 61.7795 estimate D2E/DX2 ! ! D48 D(18,13,14,16) -179.1413 estimate D2E/DX2 ! ! D49 D(18,13,14,17) -57.3014 estimate D2E/DX2 ! ! D50 D(19,13,14,15) -61.8619 estimate D2E/DX2 ! ! D51 D(19,13,14,16) 57.2173 estimate D2E/DX2 ! ! D52 D(19,13,14,17) 179.0572 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 1.473515 3 6 0 1.188565 0.000000 2.157346 4 6 0 2.403578 -0.112916 1.435967 5 6 0 2.453482 -0.215464 0.027856 6 6 0 1.285400 -0.220282 -0.688179 7 1 0 1.267236 -0.347134 -1.766388 8 1 0 3.410295 -0.330382 -0.470768 9 1 0 3.319459 -0.151333 2.022698 10 6 0 1.282274 0.052866 3.668150 11 8 0 2.354873 0.003033 4.227591 12 8 0 0.085145 0.154139 4.225491 13 6 0 0.044636 0.204144 5.698818 14 6 0 -1.406929 0.308880 6.110720 15 1 0 -1.464226 0.347124 7.203241 16 1 0 -1.868444 1.218419 5.714589 17 1 0 -1.980549 -0.558625 5.770823 18 1 0 0.527894 -0.703670 6.068518 19 1 0 0.639440 1.066134 6.011151 20 1 0 -0.952421 0.035989 1.992621 21 7 0 -1.190586 -0.857036 -0.619459 22 8 0 -2.147233 -1.012670 0.106654 23 8 0 -1.026563 -1.218041 -1.763923 24 1 0 -0.333354 1.018102 -0.300207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473515 0.000000 3 C 2.463093 1.371244 0.000000 4 C 2.802132 2.406522 1.417531 0.000000 5 C 2.463082 2.855858 2.486195 1.412722 0.000000 6 C 1.474574 2.524618 2.855680 2.402883 1.370089 7 H 2.201481 3.496192 3.939845 3.406055 2.154954 8 H 3.458452 3.939480 3.457198 2.167120 1.085046 9 H 3.890118 3.367984 2.140501 1.088378 2.175643 10 C 3.886174 2.542331 1.514631 2.503487 3.833466 11 O 4.839211 3.623586 2.376174 2.794455 4.206571 12 O 4.229158 2.757604 2.349152 3.637017 4.833814 13 C 5.702648 4.230467 3.727234 4.882318 6.175631 14 C 6.278197 4.855773 4.739321 6.045758 7.223499 15 H 7.358745 5.924037 5.711291 6.959381 8.194576 16 H 6.134506 4.791904 4.846012 6.191061 7.285190 17 H 6.126747 4.764608 4.838653 6.181440 7.263612 18 H 6.131944 4.678449 4.028512 5.032664 6.358917 19 H 6.138359 4.704855 4.036086 5.043277 6.382245 20 H 2.208832 1.085298 2.147615 3.405109 3.940012 21 N 1.592400 2.555885 3.755731 4.206722 3.756310 22 O 2.376444 2.739419 4.044550 4.825610 4.669938 23 O 2.376737 3.608110 4.665487 4.819385 4.040587 24 H 1.112556 2.072135 3.064691 3.432827 3.065251 6 7 8 9 10 6 C 0.000000 7 H 1.085798 0.000000 8 H 2.138825 2.504319 0.000000 9 H 3.389838 4.313598 2.501536 0.000000 10 C 4.364885 5.449260 4.669689 2.626658 0.000000 11 O 5.035716 6.101915 4.826972 2.411599 1.210755 12 O 5.071977 6.127906 5.774620 3.925099 1.324388 13 C 6.520227 7.584719 7.048203 4.936060 2.382907 14 C 7.331690 8.344480 8.181094 6.265977 3.641910 15 H 8.375971 9.401974 9.116490 7.068955 4.486281 16 H 7.280936 8.261263 8.277833 6.513112 3.933631 17 H 7.245661 8.209896 8.250500 6.504185 3.929526 18 H 6.816189 7.877785 7.156105 4.946370 2.627395 19 H 6.852236 7.929790 7.186318 4.957064 2.632413 20 H 3.501457 4.382215 5.023525 4.276091 2.793125 21 N 2.557477 2.759772 4.633313 5.274422 5.032549 22 O 3.611455 3.950928 5.628948 5.856437 5.057780 23 O 2.738233 2.453569 4.705944 5.862105 6.037661 24 H 2.074724 2.564263 3.982764 4.484028 4.392014 11 12 13 14 15 11 O 0.000000 12 O 2.274754 0.000000 13 C 2.746298 1.474732 0.000000 14 C 4.217923 2.409216 1.512506 0.000000 15 H 4.853700 3.362260 2.135508 1.094690 0.000000 16 H 4.639476 2.677054 2.165382 1.094156 1.771618 17 H 4.636045 2.676411 2.165266 1.094137 1.771664 18 H 2.688177 2.080532 1.092861 2.184166 2.521965 19 H 2.693321 2.080279 1.092872 2.184256 2.522591 20 H 3.991788 2.464997 3.841653 4.152083 5.244932 21 N 6.066622 5.111115 6.524761 6.833848 7.919565 22 O 6.187304 4.828019 6.128395 6.192201 7.257898 23 O 6.987373 6.244345 7.672195 8.030329 9.113250 24 H 5.362638 4.626393 6.065781 6.538772 7.617795 16 17 18 19 20 16 H 0.000000 17 H 1.781464 0.000000 18 H 3.092270 2.530208 0.000000 19 H 2.529945 3.092239 1.774243 0.000000 20 H 4.011271 3.960483 4.399019 4.443400 0.000000 21 N 6.699789 6.445835 6.906934 7.142308 2.770772 22 O 6.041889 5.684782 6.541835 6.852011 2.466603 23 O 7.910326 7.623471 8.001753 8.273137 3.961024 24 H 6.210829 6.485115 6.653338 6.386068 2.569990 21 22 23 24 21 N 0.000000 22 O 1.211047 0.000000 23 O 1.211209 2.190237 0.000000 24 H 2.086364 2.753131 2.761040 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 -1.922875 -0.142341 0.499401 2 6 0 -0.466961 -0.250574 0.299788 3 6 0 0.278118 0.878255 0.074148 4 6 0 -0.379785 2.124946 -0.075251 5 6 0 -1.782786 2.267352 0.008965 6 6 0 -2.559175 1.160713 0.231932 7 1 0 -3.643656 1.208871 0.255149 8 1 0 -2.235961 3.241341 -0.143688 9 1 0 0.247949 2.986461 -0.295042 10 6 0 1.783888 0.865670 -0.088959 11 8 0 2.392184 1.883482 -0.333829 12 8 0 2.279097 -0.352426 0.069198 13 6 0 3.739591 -0.495697 -0.076629 14 6 0 4.076733 -1.955155 0.133112 15 1 0 5.158311 -2.088317 0.029172 16 1 0 3.788083 -2.290514 1.133808 17 1 0 3.583685 -2.588274 -0.610662 18 1 0 4.003642 -0.136650 -1.074480 19 1 0 4.205854 0.159895 0.663079 20 1 0 -0.004548 -1.229812 0.371473 21 7 0 -2.726685 -1.365882 -0.127156 22 8 0 -2.087310 -2.384188 -0.271682 23 8 0 -3.899380 -1.156165 -0.345861 24 1 0 -2.093780 -0.346465 1.579635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1201908 0.3911809 0.2955187 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 863.5195379848 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= 5.65D-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= 12180675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1540 217. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1705 757. Error on total polarization charges = 0.00548 SCF Done: E(RB3LYP) = -704.302567588 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0094 ********************************************************************** 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 -- -19.24170 -19.24165 -19.22243 -19.17125 -14.63084 Alpha occ. eigenvalues -- -10.35594 -10.31911 -10.30421 -10.30107 -10.29887 Alpha occ. eigenvalues -- -10.27763 -10.26705 -10.25867 -10.18928 -1.28623 Alpha occ. eigenvalues -- -1.13388 -1.12250 -1.05012 -0.94759 -0.86042 Alpha occ. eigenvalues -- -0.84174 -0.78841 -0.74280 -0.70298 -0.67191 Alpha occ. eigenvalues -- -0.64892 -0.61293 -0.59884 -0.58674 -0.57152 Alpha occ. eigenvalues -- -0.56487 -0.54852 -0.53051 -0.51545 -0.51121 Alpha occ. eigenvalues -- -0.49500 -0.48960 -0.45173 -0.44717 -0.42853 Alpha occ. eigenvalues -- -0.41457 -0.40001 -0.39980 -0.37474 -0.37224 Alpha occ. eigenvalues -- -0.36577 -0.35425 -0.34853 -0.33246 -0.32689 Alpha occ. eigenvalues -- -0.31141 Alpha virt. eigenvalues -- -0.18508 -0.10546 -0.09344 -0.01938 0.03683 Alpha virt. eigenvalues -- 0.06232 0.08778 0.09864 0.10369 0.11320 Alpha virt. eigenvalues -- 0.12438 0.13014 0.14459 0.14669 0.16199 Alpha virt. eigenvalues -- 0.16895 0.17321 0.19043 0.19206 0.21794 Alpha virt. eigenvalues -- 0.23192 0.24061 0.25359 0.26860 0.30835 Alpha virt. eigenvalues -- 0.33885 0.38424 0.41265 0.42174 0.44964 Alpha virt. eigenvalues -- 0.47423 0.48706 0.49264 0.51440 0.51534 Alpha virt. eigenvalues -- 0.52476 0.52869 0.53306 0.53983 0.54742 Alpha virt. eigenvalues -- 0.55141 0.56801 0.57643 0.58280 0.60907 Alpha virt. eigenvalues -- 0.63427 0.64404 0.65205 0.68173 0.69077 Alpha virt. eigenvalues -- 0.70261 0.72273 0.73178 0.73661 0.75534 Alpha virt. eigenvalues -- 0.77448 0.78000 0.79103 0.80548 0.80868 Alpha virt. eigenvalues -- 0.81528 0.84441 0.85424 0.87506 0.88007 Alpha virt. eigenvalues -- 0.89044 0.90100 0.91301 0.91349 0.94018 Alpha virt. eigenvalues -- 0.94923 0.96293 0.96505 0.97498 0.99156 Alpha virt. eigenvalues -- 0.99585 1.00926 1.04820 1.07076 1.08933 Alpha virt. eigenvalues -- 1.09870 1.11615 1.14294 1.19775 1.23362 Alpha virt. eigenvalues -- 1.24343 1.26004 1.29337 1.30070 1.34655 Alpha virt. eigenvalues -- 1.35027 1.36333 1.38262 1.40172 1.40899 Alpha virt. eigenvalues -- 1.42477 1.45617 1.47179 1.48497 1.48747 Alpha virt. eigenvalues -- 1.58426 1.61152 1.62016 1.62689 1.66184 Alpha virt. eigenvalues -- 1.67833 1.69944 1.70355 1.74571 1.75651 Alpha virt. eigenvalues -- 1.77036 1.78111 1.82755 1.83946 1.85156 Alpha virt. eigenvalues -- 1.86097 1.88427 1.89535 1.91627 1.93443 Alpha virt. eigenvalues -- 1.94172 1.94353 1.96212 1.98287 1.99118 Alpha virt. eigenvalues -- 2.00887 2.05656 2.07988 2.09487 2.10021 Alpha virt. eigenvalues -- 2.11217 2.13905 2.14726 2.15955 2.16836 Alpha virt. eigenvalues -- 2.21303 2.28476 2.28736 2.30436 2.32454 Alpha virt. eigenvalues -- 2.32946 2.40029 2.44519 2.44988 2.48806 Alpha virt. eigenvalues -- 2.51827 2.52864 2.54446 2.58371 2.60629 Alpha virt. eigenvalues -- 2.63608 2.66028 2.67764 2.68716 2.75068 Alpha virt. eigenvalues -- 2.80057 2.81993 2.83173 2.85475 2.92190 Alpha virt. eigenvalues -- 2.93002 3.00127 3.10119 3.14678 3.29020 Alpha virt. eigenvalues -- 3.63166 3.77911 3.85666 3.93935 4.00541 Alpha virt. eigenvalues -- 4.05245 4.10461 4.16976 4.23193 4.32086 Alpha virt. eigenvalues -- 4.38413 4.39374 4.51526 4.64028 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.369087 0.301973 -0.012007 -0.040471 -0.026663 0.349102 2 C 0.301973 5.124824 0.469720 -0.053419 -0.022272 -0.057817 3 C -0.012007 0.469720 4.972235 0.452588 -0.034306 -0.018957 4 C -0.040471 -0.053419 0.452588 4.969316 0.448255 -0.014496 5 C -0.026663 -0.022272 -0.034306 0.448255 4.858332 0.535299 6 C 0.349102 -0.057817 -0.018957 -0.014496 0.535299 4.930640 7 H -0.035607 0.003111 0.000186 0.003547 -0.021378 0.355607 8 H 0.004190 0.000050 0.003232 -0.032960 0.374206 -0.037124 9 H -0.000011 0.005794 -0.040756 0.349792 -0.029950 0.004154 10 C 0.003994 -0.040487 0.332048 -0.035633 0.005071 -0.000069 11 O -0.000075 0.004676 -0.087230 0.001912 0.000855 -0.000008 12 O 0.000389 0.006186 -0.098765 0.004003 -0.000034 -0.000003 13 C -0.000002 -0.000471 0.007130 -0.000113 0.000001 0.000000 14 C 0.000000 -0.000064 -0.000099 -0.000000 -0.000000 0.000000 15 H 0.000000 0.000001 0.000004 -0.000000 0.000000 -0.000000 16 H -0.000000 -0.000005 -0.000020 0.000000 -0.000000 0.000000 17 H 0.000000 0.000001 -0.000028 0.000000 0.000000 0.000000 18 H 0.000000 0.000029 -0.000021 0.000006 -0.000000 -0.000000 19 H 0.000001 0.000058 -0.000171 -0.000001 -0.000000 -0.000000 20 H -0.034162 0.346544 -0.022119 0.004715 -0.000054 0.002813 21 N 0.181621 -0.025335 0.000713 -0.000129 0.001259 -0.026492 22 O -0.105659 0.007933 0.001388 0.000019 -0.000012 0.003887 23 O -0.104068 0.003799 0.000043 -0.000003 0.000944 0.007014 24 H 0.326172 -0.014575 -0.003608 0.000574 -0.001853 -0.017108 7 8 9 10 11 12 1 C -0.035607 0.004190 -0.000011 0.003994 -0.000075 0.000389 2 C 0.003111 0.000050 0.005794 -0.040487 0.004676 0.006186 3 C 0.000186 0.003232 -0.040756 0.332048 -0.087230 -0.098765 4 C 0.003547 -0.032960 0.349792 -0.035633 0.001912 0.004003 5 C -0.021378 0.374206 -0.029950 0.005071 0.000855 -0.000034 6 C 0.355607 -0.037124 0.004154 -0.000069 -0.000008 -0.000003 7 H 0.427628 -0.003830 -0.000088 0.000004 0.000000 -0.000000 8 H -0.003830 0.457664 -0.003622 -0.000064 0.000002 0.000000 9 H -0.000088 -0.003622 0.449390 -0.007712 0.018159 0.000355 10 C 0.000004 -0.000064 -0.007712 4.260015 0.541600 0.298726 11 O 0.000000 0.000002 0.018159 0.541600 8.075072 -0.074918 12 O -0.000000 0.000000 0.000355 0.298726 -0.074918 8.246492 13 C -0.000000 -0.000000 -0.000016 -0.015167 0.000912 0.177614 14 C -0.000000 0.000000 -0.000000 0.003616 0.000655 -0.040169 15 H -0.000000 -0.000000 -0.000000 -0.000029 0.000010 0.002578 16 H 0.000000 0.000000 0.000000 0.000019 -0.000007 0.000287 17 H -0.000000 0.000000 0.000000 0.000023 -0.000007 0.000293 18 H 0.000000 0.000000 -0.000001 -0.003476 0.004935 -0.032343 19 H -0.000000 0.000000 -0.000002 -0.003472 0.004878 -0.032275 20 H -0.000072 0.000007 -0.000094 -0.007234 0.000120 0.011325 21 N -0.003966 -0.000028 0.000003 -0.000016 0.000000 -0.000000 22 O 0.000117 0.000001 -0.000000 -0.000016 -0.000000 0.000000 23 O 0.010554 0.000002 -0.000000 0.000000 -0.000000 0.000000 24 H -0.000069 -0.000120 0.000013 -0.000140 0.000001 0.000001 13 14 15 16 17 18 1 C -0.000002 0.000000 0.000000 -0.000000 0.000000 0.000000 2 C -0.000471 -0.000064 0.000001 -0.000005 0.000001 0.000029 3 C 0.007130 -0.000099 0.000004 -0.000020 -0.000028 -0.000021 4 C -0.000113 -0.000000 -0.000000 0.000000 0.000000 0.000006 5 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 7 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 8 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 9 H -0.000016 -0.000000 -0.000000 0.000000 0.000000 -0.000001 10 C -0.015167 0.003616 -0.000029 0.000019 0.000023 -0.003476 11 O 0.000912 0.000655 0.000010 -0.000007 -0.000007 0.004935 12 O 0.177614 -0.040169 0.002578 0.000287 0.000293 -0.032343 13 C 4.835917 0.378537 -0.028362 -0.030065 -0.030125 0.377150 14 C 0.378537 5.077674 0.369321 0.376018 0.376070 -0.035536 15 H -0.028362 0.369321 0.531855 -0.025176 -0.025145 -0.000467 16 H -0.030065 0.376018 -0.025176 0.535340 -0.029288 0.004484 17 H -0.030125 0.376070 -0.025145 -0.029288 0.535122 -0.005150 18 H 0.377150 -0.035536 -0.000467 0.004484 -0.005150 0.544856 19 H 0.377153 -0.035479 -0.000442 -0.005151 0.004486 -0.040481 20 H -0.000405 0.000069 -0.000001 0.000061 0.000079 0.000026 21 N -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 22 O 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 23 O 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 24 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.000001 -0.034162 0.181621 -0.105659 -0.104068 0.326172 2 C 0.000058 0.346544 -0.025335 0.007933 0.003799 -0.014575 3 C -0.000171 -0.022119 0.000713 0.001388 0.000043 -0.003608 4 C -0.000001 0.004715 -0.000129 0.000019 -0.000003 0.000574 5 C -0.000000 -0.000054 0.001259 -0.000012 0.000944 -0.001853 6 C -0.000000 0.002813 -0.026492 0.003887 0.007014 -0.017108 7 H -0.000000 -0.000072 -0.003966 0.000117 0.010554 -0.000069 8 H 0.000000 0.000007 -0.000028 0.000001 0.000002 -0.000120 9 H -0.000002 -0.000094 0.000003 -0.000000 -0.000000 0.000013 10 C -0.003472 -0.007234 -0.000016 -0.000016 0.000000 -0.000140 11 O 0.004878 0.000120 0.000000 -0.000000 -0.000000 0.000001 12 O -0.032275 0.011325 -0.000000 0.000000 0.000000 0.000001 13 C 0.377153 -0.000405 -0.000000 0.000000 0.000000 -0.000000 14 C -0.035479 0.000069 0.000000 -0.000000 0.000000 -0.000000 15 H -0.000442 -0.000001 -0.000000 0.000000 0.000000 -0.000000 16 H -0.005151 0.000061 0.000000 -0.000000 0.000000 0.000000 17 H 0.004486 0.000079 -0.000000 -0.000000 -0.000000 -0.000000 18 H -0.040481 0.000026 0.000000 -0.000000 0.000000 0.000000 19 H 0.544811 0.000026 -0.000000 0.000000 -0.000000 -0.000000 20 H 0.000026 0.425919 -0.003726 0.010836 0.000119 0.000120 21 N -0.000000 -0.003726 5.741675 0.312878 0.315649 -0.019682 22 O 0.000000 0.010836 0.312878 8.182022 -0.083428 -0.000817 23 O -0.000000 0.000119 0.315649 -0.083428 8.180658 -0.000817 24 H -0.000000 0.000120 -0.019682 -0.000817 -0.000817 0.381182 Mulliken charges: 1 1 C -0.177803 2 C -0.060254 3 C 0.078801 4 C -0.057502 5 C -0.087698 6 C -0.016440 7 H 0.264256 8 H 0.238395 9 H 0.254590 10 C 0.668400 11 O -0.491543 12 O -0.469743 13 C -0.049688 14 C -0.470613 15 H 0.175854 16 H 0.173502 17 H 0.173668 18 H 0.185986 19 H 0.186059 20 H 0.265085 21 N 0.525576 22 O -0.329149 23 O -0.330466 24 H 0.350726 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.172923 2 C 0.204831 3 C 0.078801 4 C 0.197088 5 C 0.150697 6 C 0.247816 10 C 0.668400 11 O -0.491543 12 O -0.469743 13 C 0.322357 14 C 0.052411 21 N 0.525576 22 O -0.329149 23 O -0.330466 Electronic spatial extent (au): = 3504.5635 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5667 Y= 3.8948 Z= 2.6536 Tot= 5.9103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.4728 YY= -68.1163 ZZ= -73.2516 XY= -20.3096 XZ= -5.1319 YZ= -1.5585 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.4741 YY= -3.1694 ZZ= -8.3047 XY= -20.3096 XZ= -5.1319 YZ= -1.5585 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.8279 YYY= 33.7021 ZZZ= 1.4463 XYY= -22.3533 XXY= -0.2783 XXZ= 17.7843 XZZ= -7.0108 YZZ= -6.6118 YYZ= 1.6345 XYZ= 7.8947 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2804.1813 YYYY= -1016.1606 ZZZZ= -104.1408 XXXY= -185.3938 XXXZ= -43.3065 YYYX= -74.1276 YYYZ= -11.7011 ZZZX= -6.3036 ZZZY= -1.7668 XXYY= -691.0789 XXZZ= -515.7420 YYZZ= -203.6555 XXYZ= -3.3966 YYXZ= 1.8137 ZZXY= 20.8663 N-N= 8.635195379848D+02 E-N=-3.352788091909D+03 KE= 6.977772162635D+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 -0.003493641 -0.003251688 -0.001706720 2 6 -0.000180737 -0.000674909 0.002029739 3 6 -0.001181084 0.000355965 -0.000267418 4 6 -0.000078069 -0.000063402 -0.001468137 5 6 0.000264225 0.000402860 0.001174299 6 6 -0.000146716 -0.000811498 -0.000398552 7 1 0.000528030 0.000382733 0.001195722 8 1 -0.001003429 0.000259503 0.000528760 9 1 -0.000620486 -0.000104081 -0.001961210 10 6 -0.003648183 0.000054045 -0.011330378 11 8 0.003037526 0.000017761 0.006830045 12 8 -0.000421128 0.000258456 0.006905609 13 6 0.001627420 -0.000259240 -0.005000112 14 6 -0.000173727 0.000066378 0.000778926 15 1 0.000205769 -0.000010484 0.000219657 16 1 0.000262189 -0.000057935 -0.000492826 17 1 0.000267086 -0.000010443 -0.000486709 18 1 -0.000681512 -0.000089609 0.000380093 19 1 -0.000691511 0.000167817 0.000357557 20 1 0.000804536 0.000087322 -0.000813073 21 7 0.013397210 0.008927631 0.007096435 22 8 -0.005215498 -0.003276891 -0.001723899 23 8 -0.004347037 -0.003267469 -0.002942332 24 1 0.001488765 0.000897176 0.001094523 ------------------------------------------------------------------- Cartesian Forces: Max 0.013397210 RMS 0.003149084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008129055 RMS 0.001663278 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 0.00241 0.00572 0.00601 0.00703 Eigenvalues --- 0.01216 0.01355 0.01569 0.01667 0.01718 Eigenvalues --- 0.01891 0.02025 0.02098 0.02233 0.02692 Eigenvalues --- 0.03733 0.05354 0.05475 0.05604 0.05919 Eigenvalues --- 0.06679 0.06997 0.11303 0.13535 0.15978 Eigenvalues --- 0.15985 0.15989 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.19052 0.20875 0.21939 0.21966 Eigenvalues --- 0.23442 0.24339 0.24970 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.30890 0.31100 Eigenvalues --- 0.32331 0.33626 0.34276 0.34337 0.34339 Eigenvalues --- 0.34483 0.34484 0.34736 0.35001 0.35180 Eigenvalues --- 0.35303 0.35362 0.35391 0.41354 0.42517 Eigenvalues --- 0.48066 0.50852 0.60851 0.99387 0.99463 Eigenvalues --- 0.99600 RFO step: Lambda=-1.18507064D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02039498 RMS(Int)= 0.00021812 Iteration 2 RMS(Cart)= 0.00028380 RMS(Int)= 0.00005995 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78454 -0.00159 0.00000 -0.00446 -0.00446 2.78008 R2 2.78654 -0.00078 0.00000 -0.00216 -0.00216 2.78438 R3 3.00920 -0.00510 0.00000 -0.02087 -0.02087 2.98833 R4 2.10243 0.00007 0.00000 0.00023 0.00023 2.10266 R5 2.59128 -0.00270 0.00000 -0.00532 -0.00532 2.58596 R6 2.05092 -0.00109 0.00000 -0.00309 -0.00309 2.04783 R7 2.67875 0.00033 0.00000 0.00073 0.00073 2.67948 R8 2.86224 -0.00186 0.00000 -0.00601 -0.00601 2.85623 R9 2.66966 -0.00271 0.00000 -0.00624 -0.00623 2.66342 R10 2.05674 -0.00157 0.00000 -0.00447 -0.00447 2.05227 R11 2.58909 -0.00172 0.00000 -0.00336 -0.00336 2.58573 R12 2.05044 -0.00115 0.00000 -0.00324 -0.00324 2.04720 R13 2.05186 -0.00124 0.00000 -0.00351 -0.00351 2.04835 R14 2.28799 0.00584 0.00000 0.00586 0.00586 2.29386 R15 2.50273 0.00083 0.00000 0.00136 0.00136 2.50409 R16 2.78684 -0.00429 0.00000 -0.01215 -0.01215 2.77469 R17 2.85822 -0.00050 0.00000 -0.00160 -0.00160 2.85662 R18 2.06521 -0.00011 0.00000 -0.00031 -0.00031 2.06490 R19 2.06523 -0.00014 0.00000 -0.00041 -0.00041 2.06481 R20 2.06866 0.00020 0.00000 0.00059 0.00059 2.06926 R21 2.06765 0.00003 0.00000 0.00009 0.00009 2.06774 R22 2.06762 0.00002 0.00000 0.00007 0.00007 2.06769 R23 2.28855 0.00350 0.00000 0.00351 0.00351 2.29206 R24 2.28885 0.00317 0.00000 0.00319 0.00319 2.29204 A1 2.05635 0.00084 0.00000 0.00276 0.00276 2.05911 A2 1.97035 -0.00070 0.00000 -0.00216 -0.00216 1.96819 A3 1.84402 -0.00069 0.00000 -0.00953 -0.00954 1.83448 A4 1.97121 -0.00011 0.00000 0.00127 0.00126 1.97247 A5 1.84623 -0.00049 0.00000 -0.00566 -0.00568 1.84055 A6 1.73505 0.00117 0.00000 0.01380 0.01381 1.74886 A7 2.09289 -0.00076 0.00000 -0.00376 -0.00383 2.08906 A8 2.06952 0.00004 0.00000 -0.00055 -0.00061 2.06891 A9 2.12014 0.00071 0.00000 0.00361 0.00355 2.12368 A10 2.08192 0.00015 0.00000 0.00038 0.00037 2.08229 A11 2.15443 -0.00275 0.00000 -0.01070 -0.01071 2.14372 A12 2.04582 0.00261 0.00000 0.01061 0.01061 2.05643 A13 2.14515 0.00034 0.00000 0.00118 0.00118 2.14634 A14 2.03729 0.00119 0.00000 0.00786 0.00786 2.04515 A15 2.10022 -0.00152 0.00000 -0.00895 -0.00896 2.09127 A16 2.08409 -0.00015 0.00000 -0.00089 -0.00089 2.08320 A17 2.09080 0.00006 0.00000 0.00040 0.00039 2.09119 A18 2.10745 0.00010 0.00000 0.00068 0.00068 2.10813 A19 2.09296 -0.00044 0.00000 -0.00225 -0.00231 2.09065 A20 2.05591 0.00073 0.00000 0.00401 0.00395 2.05986 A21 2.13369 -0.00030 0.00000 -0.00240 -0.00246 2.13124 A22 2.11095 0.00515 0.00000 0.02052 0.02052 2.13147 A23 1.94605 0.00037 0.00000 0.00146 0.00146 1.94751 A24 2.22619 -0.00552 0.00000 -0.02198 -0.02198 2.20421 A25 2.03516 0.00043 0.00000 0.00171 0.00171 2.03687 A26 1.87631 -0.00102 0.00000 -0.00493 -0.00493 1.87137 A27 1.87303 0.00078 0.00000 0.00555 0.00553 1.87856 A28 1.87267 0.00077 0.00000 0.00517 0.00516 1.87783 A29 1.97118 -0.00039 0.00000 -0.00436 -0.00436 1.96682 A30 1.97130 -0.00045 0.00000 -0.00495 -0.00495 1.96635 A31 1.89425 0.00042 0.00000 0.00445 0.00443 1.89867 A32 1.90122 0.00000 0.00000 0.00147 0.00147 1.90269 A33 1.94311 -0.00052 0.00000 -0.00398 -0.00400 1.93912 A34 1.94297 -0.00052 0.00000 -0.00395 -0.00396 1.93901 A35 1.88621 0.00041 0.00000 0.00396 0.00397 1.89017 A36 1.88630 0.00041 0.00000 0.00394 0.00394 1.89025 A37 1.90232 0.00027 0.00000 -0.00095 -0.00098 1.90134 A38 2.01145 0.00413 0.00000 0.01709 0.01674 2.02819 A39 2.01168 0.00402 0.00000 0.01665 0.01630 2.02798 A40 2.25907 -0.00813 0.00000 -0.03171 -0.03206 2.22701 D1 0.16972 0.00018 0.00000 0.01812 0.01814 0.18786 D2 -3.00964 -0.00018 0.00000 -0.00244 -0.00239 -3.01203 D3 2.51767 0.00012 0.00000 0.02071 0.02070 2.53838 D4 -0.66169 -0.00023 0.00000 0.00015 0.00017 -0.66152 D5 -1.88722 0.00082 0.00000 0.03082 0.03081 -1.85641 D6 1.21660 0.00047 0.00000 0.01025 0.01028 1.22688 D7 -0.17098 -0.00016 0.00000 -0.01590 -0.01592 -0.18690 D8 3.00783 0.00016 0.00000 0.00335 0.00335 3.01119 D9 -2.51856 0.00014 0.00000 -0.01702 -0.01703 -2.53558 D10 0.66025 0.00046 0.00000 0.00224 0.00225 0.66250 D11 1.88479 -0.00091 0.00000 -0.03067 -0.03066 1.85413 D12 -1.21959 -0.00059 0.00000 -0.01142 -0.01139 -1.23098 D13 0.40598 -0.00038 0.00000 -0.03048 -0.03047 0.37551 D14 -2.77873 -0.00022 0.00000 0.01310 0.01310 -2.76562 D15 2.79342 0.00004 0.00000 -0.02722 -0.02724 2.76619 D16 -0.39128 0.00019 0.00000 0.01636 0.01634 -0.37494 D17 -1.54048 0.00004 0.00000 -0.02604 -0.02602 -1.56650 D18 1.55799 0.00020 0.00000 0.01754 0.01755 1.57555 D19 -0.09146 -0.00012 0.00000 -0.01142 -0.01141 -0.10287 D20 3.09975 -0.00035 0.00000 -0.01880 -0.01876 3.08100 D21 3.08903 0.00026 0.00000 0.00985 0.00988 3.09891 D22 -0.00295 0.00003 0.00000 0.00248 0.00254 -0.00041 D23 0.00980 0.00012 0.00000 0.00253 0.00254 0.01234 D24 -3.09735 0.00002 0.00000 -0.00041 -0.00043 -3.09779 D25 3.10484 0.00019 0.00000 0.00886 0.00893 3.11377 D26 -0.00232 0.00009 0.00000 0.00592 0.00595 0.00364 D27 3.09564 0.00005 0.00000 -0.00337 -0.00336 3.09229 D28 -0.04547 -0.00000 0.00000 -0.00668 -0.00669 -0.05216 D29 0.00271 -0.00012 0.00000 -0.01035 -0.01033 -0.00762 D30 -3.13840 -0.00017 0.00000 -0.01365 -0.01367 3.13111 D31 -0.01106 -0.00007 0.00000 -0.00014 -0.00013 -0.01120 D32 -3.10886 -0.00020 0.00000 -0.00510 -0.00510 -3.11396 D33 3.09489 0.00009 0.00000 0.00323 0.00325 3.09814 D34 -0.00291 -0.00005 0.00000 -0.00173 -0.00172 -0.00463 D35 0.09384 0.00002 0.00000 0.00682 0.00679 0.10063 D36 -3.08668 -0.00030 0.00000 -0.01318 -0.01316 -3.09984 D37 -3.09198 0.00015 0.00000 0.01182 0.01180 -3.08018 D38 0.01069 -0.00016 0.00000 -0.00818 -0.00815 0.00254 D39 3.13380 0.00007 0.00000 0.00320 0.00317 3.13697 D40 -0.00727 0.00001 0.00000 -0.00039 -0.00035 -0.00762 D41 -3.13495 -0.00005 0.00000 -0.00385 -0.00385 -3.13880 D42 -1.00975 -0.00065 0.00000 -0.00868 -0.00871 -1.01846 D43 1.02310 0.00062 0.00000 0.00189 0.00191 1.02501 D44 3.14106 0.00001 0.00000 0.00051 0.00051 3.14157 D45 -1.06380 0.00021 0.00000 0.00391 0.00391 -1.05990 D46 1.06270 -0.00018 0.00000 -0.00288 -0.00287 1.05983 D47 1.07826 -0.00005 0.00000 -0.00058 -0.00058 1.07768 D48 -3.12661 0.00014 0.00000 0.00282 0.00282 -3.12379 D49 -1.00010 -0.00025 0.00000 -0.00397 -0.00397 -1.00406 D50 -1.07969 0.00004 0.00000 0.00080 0.00080 -1.07889 D51 0.99863 0.00024 0.00000 0.00420 0.00420 1.00283 D52 3.12514 -0.00015 0.00000 -0.00259 -0.00259 3.12255 Item Value Threshold Converged? Maximum Force 0.008129 0.000450 NO RMS Force 0.001663 0.000300 NO Maximum Displacement 0.078237 0.001800 NO RMS Displacement 0.020515 0.001200 NO Predicted change in Energy=-6.000487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000401 -0.003803 0.015681 2 6 0 0.006756 -0.024047 1.486683 3 6 0 1.198280 -0.016372 2.159596 4 6 0 2.408991 -0.116007 1.428336 5 6 0 2.450685 -0.209611 0.022643 6 6 0 1.279070 -0.218972 -0.684113 7 1 0 1.257481 -0.327502 -1.762390 8 1 0 3.403806 -0.309487 -0.482518 9 1 0 3.332161 -0.148742 1.999394 10 6 0 1.287419 0.040988 3.667323 11 8 0 2.349552 -0.003423 4.253283 12 8 0 0.088943 0.145586 4.222867 13 6 0 0.044278 0.204198 5.689317 14 6 0 -1.409335 0.316635 6.088674 15 1 0 -1.476824 0.362549 7.180631 16 1 0 -1.861630 1.224427 5.678040 17 1 0 -1.980375 -0.551245 5.745295 18 1 0 0.517386 -0.703624 6.071437 19 1 0 0.635218 1.067914 6.003444 20 1 0 -0.942056 0.010693 2.009061 21 7 0 -1.191113 -0.839580 -0.602755 22 8 0 -2.141204 -1.037005 0.124908 23 8 0 -1.047756 -1.208648 -1.749207 24 1 0 -0.318160 1.026356 -0.258805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471155 0.000000 3 C 2.455900 1.368429 0.000000 4 C 2.794547 2.404703 1.417917 0.000000 5 C 2.458923 2.854932 2.484437 1.409423 0.000000 6 C 1.473433 2.523714 2.852061 2.397867 1.368311 7 H 2.201492 3.494692 3.934753 3.398741 2.150344 8 H 3.453233 3.936900 3.454132 2.162974 1.083330 9 H 3.880303 3.367008 2.143977 1.086012 2.165236 10 C 3.872069 2.529727 1.511449 2.509110 3.834016 11 O 4.845181 3.625354 2.389377 2.827814 4.236868 12 O 4.210769 2.742669 2.348179 3.641491 4.831756 13 C 5.677617 4.208994 3.720121 4.883682 6.170350 14 C 6.242699 4.826976 4.727389 6.040326 7.209259 15 H 7.324815 5.896737 5.701803 6.958266 8.184710 16 H 6.085887 4.755736 4.825151 6.172111 7.255070 17 H 6.087007 4.728891 4.821533 6.171880 7.245671 18 H 6.117941 4.662889 4.029694 5.047955 6.369427 19 H 6.115953 4.689187 4.033347 5.047727 6.379496 20 H 2.204994 1.083665 2.145794 3.403353 3.937649 21 N 1.581358 2.542782 3.743989 4.196384 3.748424 22 O 2.380316 2.737562 4.041509 4.821974 4.666957 23 O 2.380150 3.603645 4.663147 4.820762 4.046804 24 H 1.112677 2.062922 3.039002 3.404232 3.045215 6 7 8 9 10 6 C 0.000000 7 H 1.083940 0.000000 8 H 2.136197 2.499022 0.000000 9 H 3.379545 4.299683 2.488144 0.000000 10 C 4.359203 5.442285 4.671522 2.645554 0.000000 11 O 5.056705 6.122578 4.861372 2.463058 1.213856 12 O 5.062386 6.116583 5.773739 3.943212 1.325109 13 C 6.505720 7.568520 7.045697 4.954823 2.379179 14 C 7.306507 8.316612 8.169390 6.278580 3.634749 15 H 8.353880 9.377111 9.110216 7.087522 4.481938 16 H 7.240469 8.215676 8.248042 6.511029 3.919186 17 H 7.216071 8.179188 8.236110 6.512820 3.917548 18 H 6.815607 7.877693 7.172245 4.981203 2.631950 19 H 6.840617 7.914706 7.185403 4.978571 2.633895 20 H 3.498476 4.379062 5.019662 4.277201 2.778725 21 N 2.548250 2.757280 4.626958 5.263882 5.015187 22 O 3.608596 3.951753 5.625423 5.853241 5.046408 23 O 2.743721 2.467937 4.714806 5.861662 6.029381 24 H 2.069511 2.564439 3.960753 4.450300 4.354690 11 12 13 14 15 11 O 0.000000 12 O 2.265718 0.000000 13 C 2.723892 1.468300 0.000000 14 C 4.195274 2.399027 1.511661 0.000000 15 H 4.831610 3.353665 2.136081 1.095003 0.000000 16 H 4.612114 2.661985 2.161823 1.094202 1.774454 17 H 4.612426 2.661849 2.161723 1.094172 1.774477 18 H 2.674471 2.078925 1.092697 2.180247 2.518712 19 H 2.673905 2.078355 1.092653 2.179880 2.518736 20 H 3.983894 2.445832 3.815047 4.117669 5.211038 21 N 6.067666 5.088784 6.496602 6.794092 7.880853 22 O 6.186974 4.813039 6.105698 6.159097 7.223806 23 O 7.001725 6.228298 7.649857 7.993098 9.077156 24 H 5.341916 4.585507 6.015601 6.479573 7.558330 16 17 18 19 20 16 H 0.000000 17 H 1.780909 0.000000 18 H 3.087370 2.523568 0.000000 19 H 2.522822 3.087012 1.776753 0.000000 20 H 3.972427 3.918333 4.375285 4.422738 0.000000 21 N 6.645157 6.403422 6.890740 7.114484 2.758002 22 O 6.002458 5.643632 6.522303 6.833475 2.466912 23 O 7.857878 7.580865 7.991695 8.253407 3.952536 24 H 6.137399 6.426586 6.615356 6.334542 2.562037 21 22 23 24 21 N 0.000000 22 O 1.212907 0.000000 23 O 1.212895 2.176556 0.000000 24 H 2.088556 2.779961 2.783676 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 -1.912042 -0.139573 0.496512 2 6 0 -0.461182 -0.245465 0.277215 3 6 0 0.275961 0.886768 0.059809 4 6 0 -0.388359 2.132074 -0.075770 5 6 0 -1.788029 2.268997 0.017225 6 6 0 -2.557661 1.158869 0.235302 7 1 0 -3.639749 1.206977 0.276508 8 1 0 -2.244392 3.241863 -0.120136 9 1 0 0.226361 3.001598 -0.289003 10 6 0 1.779102 0.868238 -0.097368 11 8 0 2.415187 1.873273 -0.339746 12 8 0 2.271251 -0.351268 0.065448 13 6 0 3.725791 -0.499293 -0.069863 14 6 0 4.049496 -1.959356 0.150474 15 1 0 5.130861 -2.103298 0.055804 16 1 0 3.745996 -2.283621 1.150484 17 1 0 3.552549 -2.589531 -0.593258 18 1 0 4.002357 -0.152255 -1.068393 19 1 0 4.194433 0.152379 0.671480 20 1 0 0.003174 -1.222063 0.347644 21 7 0 -2.713257 -1.361264 -0.108646 22 8 0 -2.079206 -2.378435 -0.294346 23 8 0 -3.889937 -1.171317 -0.333278 24 1 0 -2.055612 -0.328766 1.583546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1197204 0.3933480 0.2967040 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 864.6335691693 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= 5.59D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556311/Gau-20995.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000439 0.000077 0.000277 Ang= 0.06 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= 12192768. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2011 181. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2011. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-14 for 773 725. Error on total polarization charges = 0.00550 SCF Done: E(RB3LYP) = -704.303151481 A.U. after 12 cycles NFock= 12 Conv=0.40D-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 -0.005386048 -0.003396925 -0.003146877 2 6 -0.000944587 0.000789314 0.001114304 3 6 0.001111625 0.000198317 0.001369483 4 6 -0.000384701 -0.000027923 0.000461193 5 6 0.000334036 0.000276626 0.000494184 6 6 -0.000371717 0.000451820 -0.001187002 7 1 -0.000059359 -0.000250322 -0.000078748 8 1 0.000014965 -0.000077914 -0.000022053 9 1 0.000301677 0.000015597 -0.000105341 10 6 0.000151436 0.000075454 -0.003009920 11 8 0.001076190 -0.000150677 0.000206504 12 8 -0.001432638 0.000083414 0.002915354 13 6 0.000656347 -0.000108265 -0.003017941 14 6 -0.000671795 0.000068103 0.000842161 15 1 -0.000069471 -0.000005559 -0.000111576 16 1 -0.000022512 -0.000018074 -0.000093795 17 1 -0.000035888 0.000007943 -0.000089623 18 1 -0.000000047 0.000011997 0.000206870 19 1 0.000021529 -0.000029484 0.000220834 20 1 -0.000058146 -0.000348303 -0.000167987 21 7 0.007470419 -0.001540601 0.004373570 22 8 -0.003215703 0.001601882 0.001903269 23 8 0.000234512 0.001155606 -0.003806146 24 1 0.001279877 0.001217973 0.000729283 ------------------------------------------------------------------- Cartesian Forces: Max 0.007470419 RMS 0.001684580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004995660 RMS 0.000844054 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.84D-04 DEPred=-6.00D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3577D-01 Trust test= 9.73D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00289 0.00576 0.00601 0.00704 Eigenvalues --- 0.01196 0.01328 0.01572 0.01670 0.01771 Eigenvalues --- 0.01891 0.02027 0.02095 0.02233 0.02692 Eigenvalues --- 0.03674 0.05399 0.05512 0.05622 0.05917 Eigenvalues --- 0.06218 0.06966 0.11153 0.13508 0.15384 Eigenvalues --- 0.15965 0.15974 0.15990 0.15999 0.16000 Eigenvalues --- 0.16009 0.17865 0.19073 0.21222 0.21965 Eigenvalues --- 0.21978 0.23438 0.24958 0.24993 0.25000 Eigenvalues --- 0.25000 0.25000 0.29326 0.30953 0.32045 Eigenvalues --- 0.32606 0.34006 0.34293 0.34337 0.34339 Eigenvalues --- 0.34448 0.34484 0.34492 0.34769 0.35149 Eigenvalues --- 0.35337 0.35377 0.35996 0.41382 0.42817 Eigenvalues --- 0.48040 0.51435 0.61087 0.96238 0.99424 Eigenvalues --- 1.00664 RFO step: Lambda=-2.87633507D-03 EMin= 2.27799773D-03 Quartic linear search produced a step of -0.01129. Iteration 1 RMS(Cart)= 0.06683612 RMS(Int)= 0.01626530 Iteration 2 RMS(Cart)= 0.01659556 RMS(Int)= 0.00664097 Iteration 3 RMS(Cart)= 0.00068932 RMS(Int)= 0.00660197 Iteration 4 RMS(Cart)= 0.00001616 RMS(Int)= 0.00660196 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00660196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78008 0.00056 0.00005 -0.00934 -0.00930 2.77078 R2 2.78438 0.00018 0.00002 -0.00472 -0.00467 2.77971 R3 2.98833 -0.00500 0.00024 -0.07173 -0.07149 2.91684 R4 2.10266 0.00057 -0.00000 0.00235 0.00234 2.10500 R5 2.58596 0.00036 0.00006 -0.01242 -0.01237 2.57359 R6 2.04783 -0.00004 0.00003 -0.00773 -0.00769 2.04014 R7 2.67948 -0.00017 -0.00001 0.00136 0.00134 2.68081 R8 2.85623 -0.00197 0.00007 -0.02118 -0.02111 2.83511 R9 2.66342 0.00016 0.00007 -0.01504 -0.01498 2.64845 R10 2.05227 0.00021 0.00005 -0.01042 -0.01037 2.04189 R11 2.58573 0.00064 0.00004 -0.00702 -0.00698 2.57876 R12 2.04720 0.00003 0.00004 -0.00789 -0.00786 2.03934 R13 2.04835 0.00010 0.00004 -0.00836 -0.00832 2.04003 R14 2.29386 0.00104 -0.00007 0.01557 0.01550 2.30936 R15 2.50409 0.00183 -0.00002 0.00640 0.00639 2.51048 R16 2.77469 -0.00206 0.00014 -0.03582 -0.03568 2.73901 R17 2.85662 0.00095 0.00002 -0.00086 -0.00084 2.85578 R18 2.06490 0.00005 0.00000 -0.00061 -0.00060 2.06430 R19 2.06481 0.00005 0.00000 -0.00087 -0.00087 2.06395 R20 2.06926 -0.00011 -0.00001 0.00113 0.00112 2.07038 R21 2.06774 0.00004 -0.00000 0.00033 0.00033 2.06807 R22 2.06769 0.00004 -0.00000 0.00029 0.00029 2.06798 R23 2.29206 0.00339 -0.00004 0.01214 0.01210 2.30416 R24 2.29204 0.00328 -0.00004 0.01122 0.01118 2.30322 A1 2.05911 0.00050 -0.00003 0.00927 0.00916 2.06826 A2 1.96819 -0.00001 0.00002 -0.00345 -0.00340 1.96479 A3 1.83448 -0.00059 0.00011 -0.03119 -0.03113 1.80335 A4 1.97247 -0.00035 -0.00001 0.00318 0.00307 1.97554 A5 1.84055 -0.00046 0.00006 -0.02086 -0.02093 1.81962 A6 1.74886 0.00091 -0.00016 0.04357 0.04349 1.79235 A7 2.08906 -0.00050 0.00004 -0.01148 -0.01171 2.07735 A8 2.06891 0.00008 0.00001 -0.00152 -0.00174 2.06717 A9 2.12368 0.00042 -0.00004 0.01080 0.01046 2.13415 A10 2.08229 0.00029 -0.00000 0.00204 0.00200 2.08429 A11 2.14372 -0.00042 0.00012 -0.02803 -0.02795 2.11578 A12 2.05643 0.00013 -0.00012 0.02649 0.02636 2.08279 A13 2.14634 0.00002 -0.00001 0.00297 0.00294 2.14928 A14 2.04515 0.00023 -0.00009 0.02064 0.02055 2.06571 A15 2.09127 -0.00026 0.00010 -0.02342 -0.02332 2.06795 A16 2.08320 0.00019 0.00001 -0.00127 -0.00126 2.08194 A17 2.09119 -0.00009 -0.00000 0.00048 0.00046 2.09165 A18 2.10813 -0.00010 -0.00001 0.00113 0.00111 2.10924 A19 2.09065 -0.00049 0.00003 -0.00763 -0.00781 2.08284 A20 2.05986 0.00023 -0.00004 0.01049 0.01019 2.07005 A21 2.13124 0.00026 0.00003 -0.00489 -0.00510 2.12614 A22 2.13147 -0.00036 -0.00023 0.04893 0.04869 2.18016 A23 1.94751 -0.00006 -0.00002 0.00336 0.00334 1.95085 A24 2.20421 0.00042 0.00025 -0.05229 -0.05204 2.15216 A25 2.03687 0.00067 -0.00002 0.00688 0.00686 2.04373 A26 1.87137 0.00014 0.00006 -0.01100 -0.01095 1.86042 A27 1.87856 0.00007 -0.00006 0.01465 0.01449 1.89305 A28 1.87783 0.00007 -0.00006 0.01391 0.01374 1.89157 A29 1.96682 -0.00013 0.00005 -0.01177 -0.01173 1.95509 A30 1.96635 -0.00011 0.00006 -0.01303 -0.01299 1.95336 A31 1.89867 -0.00001 -0.00005 0.00947 0.00921 1.90788 A32 1.90269 0.00017 -0.00002 0.00485 0.00486 1.90755 A33 1.93912 -0.00005 0.00005 -0.01021 -0.01023 1.92888 A34 1.93901 -0.00003 0.00004 -0.00999 -0.01002 1.92899 A35 1.89017 -0.00001 -0.00004 0.00979 0.00977 1.89994 A36 1.89025 -0.00002 -0.00004 0.00970 0.00967 1.89992 A37 1.90134 -0.00004 0.00001 -0.00310 -0.00325 1.89809 A38 2.02819 -0.00049 -0.00019 0.03840 0.00030 2.02849 A39 2.02798 -0.00071 -0.00018 0.03644 -0.00167 2.02631 A40 2.22701 0.00121 0.00036 -0.07460 -0.11806 2.10896 D1 0.18786 -0.00011 -0.00020 0.03956 0.03945 0.22731 D2 -3.01203 -0.00004 0.00003 -0.00222 -0.00190 -3.01393 D3 2.53838 -0.00012 -0.00023 0.05095 0.05069 2.58906 D4 -0.66152 -0.00005 -0.00000 0.00917 0.00934 -0.65218 D5 -1.85641 0.00062 -0.00035 0.08365 0.08323 -1.77318 D6 1.22688 0.00069 -0.00012 0.04187 0.04188 1.26876 D7 -0.18690 0.00016 0.00018 -0.03364 -0.03354 -0.22044 D8 3.01119 0.00012 -0.00004 0.00612 0.00609 3.01728 D9 -2.53558 0.00001 0.00019 -0.04223 -0.04211 -2.57769 D10 0.66250 -0.00003 -0.00003 -0.00246 -0.00248 0.66002 D11 1.85413 -0.00065 0.00035 -0.08330 -0.08289 1.77123 D12 -1.23098 -0.00068 0.00013 -0.04354 -0.04326 -1.27424 D13 0.37551 0.00123 0.00034 0.23987 0.23367 0.60917 D14 -2.76562 -0.00164 -0.00015 -0.27332 -0.26687 -3.03250 D15 2.76619 0.00162 0.00031 0.25372 0.24734 3.01352 D16 -0.37494 -0.00125 -0.00018 -0.25947 -0.25320 -0.62815 D17 -1.56650 0.00144 0.00029 0.25403 0.24786 -1.31865 D18 1.57555 -0.00143 -0.00020 -0.25916 -0.25268 1.32286 D19 -0.10287 0.00005 0.00013 -0.02535 -0.02516 -0.12803 D20 3.08100 0.00005 0.00021 -0.04012 -0.03969 3.04130 D21 3.09891 -0.00001 -0.00011 0.01823 0.01831 3.11721 D22 -0.00041 -0.00001 -0.00003 0.00346 0.00377 0.00336 D23 0.01234 0.00007 -0.00003 0.00603 0.00610 0.01844 D24 -3.09779 0.00000 0.00000 -0.00086 -0.00096 -3.09875 D25 3.11377 0.00005 -0.00010 0.01878 0.01905 3.13282 D26 0.00364 -0.00001 -0.00007 0.01188 0.01199 0.01563 D27 3.09229 -0.00004 0.00004 -0.00598 -0.00593 3.08636 D28 -0.05216 0.00006 0.00008 -0.00698 -0.00691 -0.05907 D29 -0.00762 -0.00005 0.00012 -0.02001 -0.01989 -0.02752 D30 3.13111 0.00005 0.00015 -0.02101 -0.02087 3.11024 D31 -0.01120 -0.00002 0.00000 0.00042 0.00046 -0.01073 D32 -3.11396 -0.00005 0.00006 -0.00981 -0.00978 -3.12374 D33 3.09814 0.00005 -0.00004 0.00827 0.00830 3.10643 D34 -0.00463 0.00002 0.00002 -0.00197 -0.00194 -0.00658 D35 0.10063 -0.00012 -0.00008 0.01303 0.01275 0.11338 D36 -3.09984 -0.00009 0.00015 -0.02790 -0.02769 -3.12754 D37 -3.08018 -0.00010 -0.00013 0.02336 0.02309 -3.05709 D38 0.00254 -0.00006 0.00009 -0.01758 -0.01736 -0.01483 D39 3.13697 -0.00003 -0.00004 0.00419 0.00413 3.14110 D40 -0.00762 0.00007 0.00000 0.00334 0.00337 -0.00425 D41 -3.13880 -0.00001 0.00004 -0.00821 -0.00817 3.13621 D42 -1.01846 -0.00004 0.00010 -0.02022 -0.02028 -1.03874 D43 1.02501 0.00001 -0.00002 0.00569 0.00583 1.03084 D44 3.14157 -0.00000 -0.00001 0.00111 0.00110 -3.14052 D45 -1.05990 0.00005 -0.00004 0.01003 0.00993 -1.04996 D46 1.05983 -0.00006 0.00003 -0.00783 -0.00776 1.05207 D47 1.07768 -0.00010 0.00001 -0.00304 -0.00303 1.07465 D48 -3.12379 -0.00004 -0.00003 0.00588 0.00581 -3.11798 D49 -1.00406 -0.00016 0.00004 -0.01198 -0.01188 -1.01595 D50 -1.07889 0.00011 -0.00001 0.00363 0.00362 -1.07527 D51 1.00283 0.00016 -0.00005 0.01255 0.01246 1.01529 D52 3.12255 0.00005 0.00003 -0.00531 -0.00523 3.11732 Item Value Threshold Converged? Maximum Force 0.004996 0.000450 NO RMS Force 0.000844 0.000300 NO Maximum Displacement 0.378813 0.001800 NO RMS Displacement 0.078468 0.001200 NO Predicted change in Energy=-1.440579D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009014 -0.081992 0.063811 2 6 0 0.034189 -0.118625 1.529370 3 6 0 1.233445 -0.053389 2.171443 4 6 0 2.432583 -0.109771 1.415539 5 6 0 2.453297 -0.209490 0.017747 6 6 0 1.273135 -0.268534 -0.664834 7 1 0 1.241450 -0.358588 -1.740144 8 1 0 3.397014 -0.265309 -0.502728 9 1 0 3.374248 -0.097196 1.945294 10 6 0 1.310943 0.041577 3.666704 11 8 0 2.347251 0.048302 4.314354 12 8 0 0.105250 0.123714 4.218466 13 6 0 0.045628 0.219984 5.663456 14 6 0 -1.417796 0.307787 6.030140 15 1 0 -1.514285 0.383691 7.118837 16 1 0 -1.875729 1.189905 5.572075 17 1 0 -1.952962 -0.583682 5.688920 18 1 0 0.522052 -0.666062 6.089170 19 1 0 0.597480 1.110460 5.972323 20 1 0 -0.905680 -0.102123 2.060312 21 7 0 -1.160302 -0.896504 -0.529268 22 8 0 -2.198328 -0.893124 0.110425 23 8 0 -1.174745 -1.008189 -1.742867 24 1 0 -0.285176 0.968437 -0.161718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466233 0.000000 3 C 2.437655 1.361885 0.000000 4 C 2.775180 2.401110 1.418626 0.000000 5 C 2.448039 2.854005 2.480083 1.401498 0.000000 6 C 1.470960 2.524280 2.844701 2.386939 1.364619 7 H 2.202193 3.493534 3.923483 3.382165 2.140323 8 H 3.439930 3.931861 3.446321 2.152689 1.079172 9 H 3.855517 3.365925 2.153161 1.080524 2.139205 10 C 3.832901 2.494787 1.500277 2.519668 3.831827 11 O 4.852983 3.624121 2.417224 2.904375 4.305639 12 O 4.160858 2.700929 2.344034 3.650670 4.823939 13 C 5.607901 4.147946 3.698621 4.883757 6.152670 14 C 6.146934 4.748370 4.695644 6.024476 7.169505 15 H 7.232613 5.821704 5.676070 6.953335 8.155921 16 H 5.959107 4.658702 4.772530 6.125969 7.179787 17 H 5.978536 4.633239 4.775672 6.141610 7.191477 18 H 6.075302 4.618385 4.028652 5.079607 6.387514 19 H 6.056298 4.644112 4.025628 5.061703 6.375210 20 H 2.196153 1.079595 2.142565 3.399969 3.932725 21 N 1.543526 2.503976 3.706037 4.160535 3.718779 22 O 2.352120 2.756335 4.090234 4.874659 4.702506 23 O 2.350151 3.600052 4.693916 4.878063 4.111006 24 H 1.113918 2.035553 2.965464 3.322121 2.986462 6 7 8 9 10 6 C 0.000000 7 H 1.079539 0.000000 8 H 2.130059 2.487238 0.000000 9 H 3.355115 4.266099 2.453893 0.000000 10 C 4.342789 5.422081 4.672262 2.690677 0.000000 11 O 5.103569 6.168086 4.940104 2.586182 1.222059 12 O 5.036311 6.085112 5.768598 3.987789 1.328489 13 C 6.464725 7.521836 7.034850 5.000505 2.370626 14 C 7.238503 8.239718 8.135674 6.309807 3.619767 15 H 8.293409 9.307341 9.090121 7.134042 4.473944 16 H 7.137326 8.098344 8.174515 6.509411 3.886383 17 H 7.132826 8.089865 8.189024 6.529209 3.890164 18 H 6.807255 7.868305 7.202717 5.062642 2.644134 19 H 6.812487 7.877495 7.187239 5.038436 2.639587 20 H 3.493043 4.372574 5.010886 4.281477 2.741271 21 N 2.516812 2.742989 4.600896 5.227284 4.959156 22 O 3.611398 3.942387 5.663741 5.920629 5.082890 23 O 2.775133 2.501997 4.794872 5.926701 6.045173 24 H 2.052208 2.565738 3.898326 4.355050 4.250116 11 12 13 14 15 11 O 0.000000 12 O 2.245317 0.000000 13 C 2.673391 1.449420 0.000000 14 C 4.145700 2.373966 1.511216 0.000000 15 H 4.784252 3.332062 2.139687 1.095597 0.000000 16 H 4.551778 2.625509 2.154231 1.094376 1.781318 17 H 4.558581 2.626572 2.154272 1.094327 1.781266 18 H 2.644171 2.072921 1.092379 2.171376 2.511745 19 H 2.634149 2.071707 1.092194 2.170015 2.510426 20 H 3.960416 2.393870 3.740506 4.023658 5.118114 21 N 6.054441 5.018311 6.407078 6.674014 7.762584 22 O 6.262714 4.818343 6.091838 6.090521 7.156536 23 O 7.085940 6.201378 7.606007 7.887364 8.976771 24 H 5.273665 4.477947 5.882369 6.329170 7.406694 16 17 18 19 20 16 H 0.000000 17 H 1.779108 0.000000 18 H 3.075932 2.508521 0.000000 19 H 2.506646 3.074929 1.781958 0.000000 20 H 3.865594 3.807295 4.311397 4.362761 0.000000 21 N 6.487783 6.276307 6.832799 7.027687 2.720624 22 O 5.854289 5.592456 6.572474 6.796524 2.469550 23 O 7.670161 7.484470 8.021033 8.194731 3.918867 24 H 5.954435 6.278579 6.511283 6.198848 2.543333 21 22 23 24 21 N 0.000000 22 O 1.219310 0.000000 23 O 1.218813 2.120296 0.000000 24 H 2.092592 2.683211 2.682986 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 -1.888940 -0.121897 0.387931 2 6 0 -0.444192 -0.224171 0.159720 3 6 0 0.285593 0.917514 0.022972 4 6 0 -0.382431 2.166707 -0.052921 5 6 0 -1.775561 2.296803 0.027467 6 6 0 -2.543141 1.178043 0.173687 7 1 0 -3.620123 1.229687 0.227053 8 1 0 -2.229334 3.272609 -0.053181 9 1 0 0.210603 3.057602 -0.201743 10 6 0 1.781454 0.876228 -0.084384 11 8 0 2.496993 1.850566 -0.263545 12 8 0 2.250839 -0.359929 0.043976 13 6 0 3.687320 -0.532940 -0.042092 14 6 0 3.956035 -2.008739 0.141171 15 1 0 5.035062 -2.189976 0.084729 16 1 0 3.591051 -2.346918 1.115892 17 1 0 3.458425 -2.589409 -0.641617 18 1 0 4.021138 -0.174016 -1.018324 19 1 0 4.154034 0.066943 0.742260 20 1 0 0.014825 -1.200501 0.199842 21 7 0 -2.670605 -1.303894 -0.223916 22 8 0 -2.113019 -2.388005 -0.201147 23 8 0 -3.885927 -1.225334 -0.175701 24 1 0 -1.989359 -0.302439 1.482524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1128551 0.3994912 0.2979327 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 867.6390620688 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= 5.27D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556311/Gau-20995.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 0.000374 0.000324 0.004202 Ang= 0.48 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= 12253323. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 779. Iteration 1 A*A^-1 deviation from orthogonality is 4.32D-15 for 1931 174. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 5.05D-15 for 2019 955. Error on total polarization charges = 0.00555 SCF Done: E(RB3LYP) = -704.288561187 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0090 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 0.005017481 -0.015622496 0.002772555 2 6 0.000217785 0.002211936 -0.001149365 3 6 0.005550528 0.000507175 0.004448510 4 6 -0.000816700 0.000291279 0.004798101 5 6 0.000460174 -0.000136742 -0.002561275 6 6 0.001454910 0.002104234 -0.000126355 7 1 -0.001709103 -0.001628669 -0.003227219 8 1 0.002661910 -0.000583800 -0.001326933 9 1 0.002512150 0.000331675 0.004348411 10 6 0.008576211 0.000419103 0.019832950 11 8 -0.003009103 -0.000817508 -0.015226687 12 8 -0.002886551 -0.000579332 -0.008913536 13 6 -0.002339153 0.000486668 0.003783446 14 6 -0.001385541 0.000000944 0.000575881 15 1 -0.000602443 -0.000035341 -0.000849560 16 1 -0.000715741 0.000106609 0.000878283 17 1 -0.000760792 0.000044839 0.000873005 18 1 0.001643436 0.000211459 -0.000134259 19 1 0.001746165 -0.000375633 -0.000016830 20 1 -0.002311241 -0.001320833 0.001316046 21 7 -0.039758316 0.054756599 -0.025829131 22 8 0.003509938 -0.018203165 0.029259692 23 8 0.025618083 -0.020858263 -0.011403169 24 1 -0.002674087 -0.001310736 -0.002122560 ------------------------------------------------------------------- Cartesian Forces: Max 0.054756599 RMS 0.011142963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023606281 RMS 0.005679611 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 1 3 2 DE= 1.46D-02 DEPred=-1.44D-03 R=-1.01D+01 Trust test=-1.01D+01 RLast= 6.66D-01 DXMaxT set to 1.68D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00573 0.00601 0.00703 0.01160 Eigenvalues --- 0.01262 0.01573 0.01666 0.01745 0.01889 Eigenvalues --- 0.02027 0.02091 0.02231 0.02692 0.03604 Eigenvalues --- 0.05501 0.05637 0.05743 0.05906 0.06258 Eigenvalues --- 0.06862 0.07876 0.11005 0.13446 0.15494 Eigenvalues --- 0.15901 0.15928 0.15994 0.16000 0.16000 Eigenvalues --- 0.16010 0.18144 0.19137 0.21249 0.21960 Eigenvalues --- 0.21996 0.23419 0.24972 0.24996 0.25000 Eigenvalues --- 0.25000 0.25018 0.29468 0.30928 0.32027 Eigenvalues --- 0.32514 0.34081 0.34297 0.34336 0.34338 Eigenvalues --- 0.34451 0.34484 0.34493 0.34772 0.35151 Eigenvalues --- 0.35337 0.35377 0.36163 0.41408 0.42953 Eigenvalues --- 0.48046 0.51708 0.61024 0.95806 0.99424 Eigenvalues --- 1.01592 RFO step: Lambda=-2.90370345D-04 EMin= 2.29997939D-03 Quartic linear search produced a step of -0.91765. Iteration 1 RMS(Cart)= 0.06093319 RMS(Int)= 0.00982542 Iteration 2 RMS(Cart)= 0.01009169 RMS(Int)= 0.00047919 Iteration 3 RMS(Cart)= 0.00019813 RMS(Int)= 0.00043824 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00043824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77078 0.00736 0.00854 0.00210 0.01065 2.78142 R2 2.77971 0.00399 0.00429 0.00086 0.00515 2.78486 R3 2.91684 0.00285 0.06560 -0.02441 0.04120 2.95804 R4 2.10500 -0.00011 -0.00215 0.00177 -0.00038 2.10462 R5 2.57359 0.00834 0.01135 0.00074 0.01209 2.58568 R6 2.04014 0.00264 0.00706 -0.00027 0.00679 2.04692 R7 2.68081 -0.00114 -0.00123 -0.00037 -0.00160 2.67922 R8 2.83511 0.00077 0.01937 -0.00756 0.01181 2.84692 R9 2.64845 0.00724 0.01374 0.00026 0.01400 2.66245 R10 2.04189 0.00433 0.00952 0.00049 0.01001 2.05190 R11 2.57876 0.00597 0.00640 0.00139 0.00779 2.58654 R12 2.03934 0.00300 0.00721 -0.00001 0.00720 2.04654 R13 2.04003 0.00340 0.00763 0.00021 0.00784 2.04787 R14 2.30936 -0.01063 -0.01423 0.00161 -0.01262 2.29674 R15 2.51048 0.00325 -0.00586 0.00375 -0.00211 2.50837 R16 2.73901 0.00522 0.03274 -0.00757 0.02517 2.76418 R17 2.85578 0.00373 0.00077 0.00362 0.00439 2.86017 R18 2.06430 0.00049 0.00055 0.00019 0.00074 2.06504 R19 2.06395 0.00057 0.00080 0.00018 0.00098 2.06493 R20 2.07038 -0.00080 -0.00103 -0.00037 -0.00140 2.06898 R21 2.06807 0.00002 -0.00030 0.00014 -0.00016 2.06791 R22 2.06798 0.00007 -0.00027 0.00016 -0.00011 2.06787 R23 2.30416 0.01231 -0.01110 0.00528 -0.00583 2.29833 R24 2.30322 0.01296 -0.01026 0.00514 -0.00512 2.29810 A1 2.06826 -0.00346 -0.00840 0.00185 -0.00647 2.06179 A2 1.96479 0.00311 0.00312 0.00350 0.00663 1.97143 A3 1.80335 0.00138 0.02856 -0.01017 0.01845 1.82181 A4 1.97554 0.00108 -0.00282 0.00176 -0.00105 1.97449 A5 1.81962 0.00105 0.01921 -0.00884 0.01046 1.83008 A6 1.79235 -0.00348 -0.03991 0.01048 -0.02949 1.76286 A7 2.07735 0.00224 0.01075 -0.00275 0.00806 2.08541 A8 2.06717 -0.00107 0.00160 -0.00024 0.00135 2.06852 A9 2.13415 -0.00109 -0.00960 0.00299 -0.00661 2.12754 A10 2.08429 -0.00014 -0.00184 0.00100 -0.00081 2.08348 A11 2.11578 0.00597 0.02565 -0.00230 0.02333 2.13911 A12 2.08279 -0.00584 -0.02419 0.00126 -0.02295 2.05983 A13 2.14928 -0.00071 -0.00270 0.00012 -0.00257 2.14671 A14 2.06571 -0.00228 -0.01886 0.00216 -0.01671 2.04899 A15 2.06795 0.00297 0.02140 -0.00231 0.01908 2.08703 A16 2.08194 0.00091 0.00116 0.00086 0.00203 2.08397 A17 2.09165 -0.00056 -0.00042 -0.00052 -0.00095 2.09070 A18 2.10924 -0.00035 -0.00101 -0.00038 -0.00141 2.10783 A19 2.08284 0.00124 0.00717 -0.00259 0.00462 2.08746 A20 2.07005 -0.00213 -0.00935 0.00110 -0.00824 2.06181 A21 2.12614 0.00095 0.00468 0.00143 0.00612 2.13226 A22 2.18016 -0.01249 -0.04468 -0.00044 -0.04514 2.13502 A23 1.95085 -0.00121 -0.00307 -0.00025 -0.00333 1.94753 A24 2.15216 0.01370 0.04776 0.00072 0.04847 2.20063 A25 2.04373 0.00062 -0.00630 0.00327 -0.00303 2.04071 A26 1.86042 0.00301 0.01005 0.00119 0.01123 1.87165 A27 1.89305 -0.00161 -0.01330 0.00188 -0.01141 1.88164 A28 1.89157 -0.00158 -0.01261 0.00204 -0.01056 1.88100 A29 1.95509 0.00045 0.01076 -0.00178 0.00899 1.96409 A30 1.95336 0.00066 0.01192 -0.00158 0.01034 1.96370 A31 1.90788 -0.00100 -0.00845 -0.00141 -0.00979 1.89809 A32 1.90755 0.00037 -0.00446 0.00180 -0.00267 1.90488 A33 1.92888 0.00114 0.00939 -0.00085 0.00856 1.93744 A34 1.92899 0.00116 0.00919 -0.00070 0.00851 1.93750 A35 1.89994 -0.00101 -0.00896 0.00058 -0.00839 1.89155 A36 1.89992 -0.00102 -0.00888 0.00052 -0.00836 1.89156 A37 1.89809 -0.00072 0.00298 -0.00132 0.00170 1.89979 A38 2.02849 -0.00456 -0.00027 -0.00059 0.00185 2.03034 A39 2.02631 -0.00449 0.00153 -0.00153 0.00271 2.02902 A40 2.10896 0.02361 0.10833 0.00308 0.11413 2.22309 D1 0.22731 -0.00056 -0.03620 0.00833 -0.02789 0.19942 D2 -3.01393 0.00023 0.00175 0.00849 0.01015 -3.00378 D3 2.58906 0.00096 -0.04651 0.01745 -0.02906 2.56000 D4 -0.65218 0.00175 -0.00857 0.01761 0.00897 -0.64320 D5 -1.77318 -0.00108 -0.07637 0.02559 -0.05072 -1.82390 D6 1.26876 -0.00029 -0.03843 0.02575 -0.01268 1.25608 D7 -0.22044 0.00064 0.03078 -0.00699 0.02382 -0.19662 D8 3.01728 -0.00005 -0.00559 -0.00632 -0.01187 3.00540 D9 -2.57769 -0.00172 0.03864 -0.01689 0.02179 -2.55591 D10 0.66002 -0.00241 0.00227 -0.01622 -0.01391 0.64612 D11 1.77123 0.00130 0.07607 -0.02502 0.05100 1.82224 D12 -1.27424 0.00061 0.03970 -0.02435 0.01531 -1.25893 D13 0.60917 -0.01692 -0.21442 -0.00709 -0.22152 0.38766 D14 -3.03250 0.01814 0.24490 -0.00432 0.24050 -2.79200 D15 3.01352 -0.01765 -0.22697 0.00151 -0.22537 2.78815 D16 -0.62815 0.01741 0.23235 0.00427 0.23665 -0.39150 D17 -1.31865 -0.01790 -0.22744 -0.00228 -0.22971 -1.54836 D18 1.32286 0.01716 0.23188 0.00049 0.23231 1.55517 D19 -0.12803 0.00015 0.02309 -0.00416 0.01890 -0.10914 D20 3.04130 0.00066 0.03643 -0.00246 0.03394 3.07524 D21 3.11721 -0.00068 -0.01680 -0.00411 -0.02098 3.09623 D22 0.00336 -0.00017 -0.00346 -0.00242 -0.00595 -0.00259 D23 0.01844 -0.00028 -0.00560 -0.00104 -0.00668 0.01176 D24 -3.09875 0.00002 0.00089 0.00042 0.00130 -3.09745 D25 3.13282 -0.00059 -0.01748 -0.00276 -0.02031 3.11251 D26 0.01563 -0.00029 -0.01100 -0.00130 -0.01233 0.00330 D27 3.08636 -0.00011 0.00544 -0.00345 0.00206 3.08842 D28 -0.05907 -0.00002 0.00634 0.00352 0.00978 -0.04929 D29 -0.02752 0.00031 0.01825 -0.00176 0.01657 -0.01094 D30 3.11024 0.00040 0.01915 0.00521 0.02429 3.13454 D31 -0.01073 0.00021 -0.00043 0.00246 0.00204 -0.00869 D32 -3.12374 0.00051 0.00897 0.00383 0.01284 -3.11090 D33 3.10643 -0.00016 -0.00761 0.00106 -0.00658 3.09985 D34 -0.00658 0.00014 0.00178 0.00243 0.00421 -0.00236 D35 0.11338 -0.00001 -0.01170 0.00152 -0.01013 0.10325 D36 -3.12754 0.00053 0.02541 0.00079 0.02624 -3.10130 D37 -3.05709 -0.00031 -0.02118 0.00013 -0.02103 -3.07812 D38 -0.01483 0.00022 0.01593 -0.00060 0.01534 0.00051 D39 3.14110 -0.00004 -0.00379 -0.00253 -0.00646 3.13464 D40 -0.00425 -0.00002 -0.00309 0.00431 0.00136 -0.00289 D41 3.13621 0.00016 0.00750 -0.00165 0.00585 -3.14113 D42 -1.03874 0.00152 0.01861 -0.00207 0.01659 -1.02216 D43 1.03084 -0.00146 -0.00535 -0.00155 -0.00694 1.02390 D44 -3.14052 -0.00005 -0.00101 0.00017 -0.00083 -3.14135 D45 -1.04996 -0.00035 -0.00911 0.00150 -0.00761 -1.05757 D46 1.05207 0.00025 0.00712 -0.00117 0.00594 1.05801 D47 1.07465 -0.00022 0.00278 -0.00185 0.00091 1.07556 D48 -3.11798 -0.00052 -0.00533 -0.00053 -0.00586 -3.12384 D49 -1.01595 0.00009 0.01091 -0.00320 0.00768 -1.00826 D50 -1.07527 0.00026 -0.00333 0.00250 -0.00081 -1.07608 D51 1.01529 -0.00004 -0.01143 0.00383 -0.00759 1.00770 D52 3.11732 0.00057 0.00480 0.00116 0.00596 3.12328 Item Value Threshold Converged? Maximum Force 0.023606 0.000450 NO RMS Force 0.005680 0.000300 NO Maximum Displacement 0.319055 0.001800 NO RMS Displacement 0.065655 0.001200 NO Predicted change in Energy=-4.384804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000109 -0.017744 0.024332 2 6 0 0.009370 -0.037396 1.496036 3 6 0 1.204385 -0.016896 2.162156 4 6 0 2.412503 -0.111751 1.426251 5 6 0 2.449275 -0.214050 0.021546 6 6 0 1.275188 -0.234275 -0.681702 7 1 0 1.249827 -0.348403 -1.759066 8 1 0 3.400878 -0.312512 -0.486004 9 1 0 3.340354 -0.134732 1.989784 10 6 0 1.294180 0.049244 3.664549 11 8 0 2.356201 0.012732 4.254411 12 8 0 0.093189 0.144077 4.221816 13 6 0 0.043832 0.207069 5.682366 14 6 0 -1.413492 0.309928 6.077872 15 1 0 -1.486692 0.359404 7.169159 16 1 0 -1.870589 1.212179 5.660172 17 1 0 -1.976030 -0.563253 5.733586 18 1 0 0.520848 -0.695525 6.072150 19 1 0 0.625518 1.076357 5.998589 20 1 0 -0.938395 -0.009242 2.019717 21 7 0 -1.188508 -0.830928 -0.589414 22 8 0 -2.150286 -1.009272 0.133346 23 8 0 -1.061749 -1.177025 -1.748317 24 1 0 -0.297723 1.023292 -0.236508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471866 0.000000 3 C 2.453793 1.368283 0.000000 4 C 2.791937 2.405295 1.417781 0.000000 5 C 2.457239 2.856302 2.484116 1.408905 0.000000 6 C 1.473686 2.526578 2.853033 2.398326 1.368740 7 H 2.202767 3.497305 3.935473 3.399127 2.151117 8 H 3.451672 3.937829 3.453219 2.161923 1.082982 9 H 3.877548 3.368785 2.146150 1.085820 2.162007 10 C 3.864046 2.522042 1.506526 2.507297 3.830801 11 O 4.842179 3.621983 2.388532 2.831457 4.239957 12 O 4.201638 2.733100 2.345819 3.641407 4.829251 13 C 5.662669 4.193603 3.713343 4.881266 6.165094 14 C 6.224979 4.810238 4.721538 6.037683 7.202403 15 H 7.307580 5.880475 5.696804 6.957492 8.179796 16 H 6.064165 4.736635 4.816867 6.166340 7.244961 17 H 6.066089 4.709052 4.813383 6.165728 7.234132 18 H 6.107937 4.651405 4.026886 5.050101 6.368709 19 H 6.105752 4.679003 4.030943 5.050859 6.380931 20 H 2.204998 1.083186 2.147522 3.404588 3.938393 21 N 1.565326 2.532530 3.736272 4.188962 3.739957 22 O 2.370290 2.732322 4.044094 4.826613 4.669137 23 O 2.369240 3.601649 4.666162 4.825259 4.048089 24 H 1.113718 2.054525 3.015279 3.376154 3.023840 6 7 8 9 10 6 C 0.000000 7 H 1.083689 0.000000 8 H 2.136113 2.499799 0.000000 9 H 3.378114 4.297654 2.482900 0.000000 10 C 4.355530 5.438353 4.668632 2.650568 0.000000 11 O 5.059131 6.125062 4.865045 2.473628 1.215384 12 O 5.058138 6.111570 5.771728 3.950162 1.327373 13 C 6.497106 7.558960 7.041910 4.961758 2.379047 14 C 7.294998 8.303268 8.163948 6.285637 3.636423 15 H 8.343648 9.364974 9.107213 7.097215 4.484612 16 H 7.225476 8.198628 8.239449 6.514587 3.917996 17 H 7.199623 8.160401 8.225406 6.516412 3.917952 18 H 6.811483 7.872728 7.172911 4.992976 2.636146 19 H 6.838575 7.912073 7.188985 4.990750 2.636249 20 H 3.499750 4.379788 5.019949 4.280693 2.773677 21 N 2.536594 2.747070 4.619731 5.258093 5.003464 22 O 3.605384 3.946992 5.628898 5.861596 5.045216 23 O 2.736369 2.455629 4.717611 5.868414 6.029367 24 H 2.062455 2.568003 3.940339 4.419615 4.324485 11 12 13 14 15 11 O 0.000000 12 O 2.267055 0.000000 13 C 2.724679 1.462741 0.000000 14 C 4.198085 2.396359 1.513538 0.000000 15 H 4.835676 3.351003 2.139220 1.094858 0.000000 16 H 4.613089 2.658220 2.162348 1.094289 1.775288 17 H 4.613886 2.658464 2.162374 1.094270 1.775279 18 H 2.678493 2.076430 1.092772 2.180054 2.519230 19 H 2.677446 2.075920 1.092711 2.179739 2.519065 20 H 3.981042 2.436578 3.798231 4.098318 5.191656 21 N 6.061301 5.073590 6.475440 6.767930 7.855016 22 O 6.191615 4.804059 6.089767 6.133559 7.198354 23 O 7.009326 6.222675 7.638919 7.973957 9.058840 24 H 5.313464 4.560974 5.984643 6.451761 7.529828 16 17 18 19 20 16 H 0.000000 17 H 1.780075 0.000000 18 H 3.086751 2.523197 0.000000 19 H 2.522603 3.086519 1.776494 0.000000 20 H 3.951426 3.895695 4.361489 4.410869 0.000000 21 N 6.610359 6.377474 6.878712 7.094379 2.746869 22 O 5.963126 5.620675 6.519416 6.815864 2.455022 23 O 7.826125 7.562507 7.993508 8.242521 3.946773 24 H 6.105769 6.401239 6.589655 6.303302 2.562643 21 22 23 24 21 N 0.000000 22 O 1.216226 0.000000 23 O 1.216103 2.180301 0.000000 24 H 2.087145 2.774905 2.776815 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 -1.908045 -0.141213 0.475861 2 6 0 -0.456104 -0.245091 0.257994 3 6 0 0.277857 0.892112 0.057328 4 6 0 -0.388992 2.136754 -0.070263 5 6 0 -1.789161 2.269190 0.013424 6 6 0 -2.558491 1.155584 0.217040 7 1 0 -3.640687 1.200434 0.251992 8 1 0 -2.246536 3.241722 -0.120138 9 1 0 0.221160 3.012304 -0.270592 10 6 0 1.777153 0.874216 -0.089002 11 8 0 2.419590 1.879518 -0.320951 12 8 0 2.267927 -0.349849 0.061753 13 6 0 3.716947 -0.502944 -0.066755 14 6 0 4.033391 -1.968263 0.141812 15 1 0 5.114189 -2.118443 0.052164 16 1 0 3.720402 -2.299441 1.136713 17 1 0 3.535405 -2.588069 -0.610038 18 1 0 4.003519 -0.149928 -1.060438 19 1 0 4.187823 0.137589 0.682920 20 1 0 0.007500 -1.222103 0.319727 21 7 0 -2.701966 -1.355498 -0.111889 22 8 0 -2.071718 -2.382226 -0.278690 23 8 0 -3.888257 -1.176887 -0.311183 24 1 0 -2.036689 -0.312088 1.568848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1186236 0.3951277 0.2972184 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 865.3202938294 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= 5.56D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556311/Gau-20995.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000106 0.000038 0.000095 Ang= -0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000460 -0.000276 -0.004112 Ang= -0.48 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= 12096192. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 4.12D-15 for 1223 251. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-13 for 1961 719. Error on total polarization charges = 0.00552 SCF Done: E(RB3LYP) = -704.303468679 A.U. after 11 cycles NFock= 11 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 -0.003467415 -0.003304550 -0.001774563 2 6 0.000109161 0.000640002 0.000108751 3 6 0.000748248 0.000409675 0.000280619 4 6 -0.000139872 -0.000089571 0.000270317 5 6 -0.000094462 0.000200776 -0.000042636 6 6 0.000750540 0.000567055 -0.000142645 7 1 -0.000217155 -0.000231935 -0.000157832 8 1 0.000235409 -0.000075980 -0.000137427 9 1 0.000147046 0.000087748 0.000378279 10 6 0.001252790 -0.000778889 0.001640954 11 8 -0.000885139 0.000277480 -0.001293082 12 8 -0.000292565 0.000213623 0.000033611 13 6 -0.000132354 0.000013398 -0.000575871 14 6 -0.000123006 0.000008343 0.000170775 15 1 0.000006554 -0.000009753 -0.000113327 16 1 -0.000034151 0.000015161 0.000060657 17 1 -0.000037606 -0.000010953 0.000058230 18 1 0.000161291 -0.000026028 0.000148220 19 1 0.000173232 -0.000009130 0.000169033 20 1 -0.000154557 -0.000213272 0.000038228 21 7 0.000768272 0.001097925 0.000342498 22 8 0.000236121 0.000232651 0.000339920 23 8 0.000377301 0.000179202 -0.000083874 24 1 0.000612316 0.000807019 0.000281167 ------------------------------------------------------------------- Cartesian Forces: Max 0.003467415 RMS 0.000748340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002063250 RMS 0.000359751 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 1 2 4 DE= -3.17D-04 DEPred=-4.38D-04 R= 7.23D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 2.8235D-01 3.0152D-01 Trust test= 7.23D-01 RLast= 1.01D-01 DXMaxT set to 2.82D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00573 0.00600 0.00704 0.00929 Eigenvalues --- 0.01359 0.01571 0.01667 0.01737 0.01890 Eigenvalues --- 0.02026 0.02086 0.02232 0.02690 0.03266 Eigenvalues --- 0.05399 0.05459 0.05652 0.05898 0.05905 Eigenvalues --- 0.06917 0.07439 0.11196 0.13509 0.15720 Eigenvalues --- 0.15960 0.15988 0.15999 0.16000 0.16007 Eigenvalues --- 0.16085 0.17220 0.19140 0.21549 0.21964 Eigenvalues --- 0.21989 0.23468 0.24986 0.24996 0.24999 Eigenvalues --- 0.25003 0.25498 0.30365 0.31106 0.32035 Eigenvalues --- 0.32476 0.34073 0.34282 0.34337 0.34339 Eigenvalues --- 0.34474 0.34484 0.34728 0.34927 0.35203 Eigenvalues --- 0.35337 0.35377 0.37245 0.41481 0.43376 Eigenvalues --- 0.48245 0.52650 0.60863 0.98679 0.99429 Eigenvalues --- 1.01999 RFO step: Lambda=-1.27228539D-04 EMin= 2.29748656D-03 Quartic linear search produced a step of 0.26970. Iteration 1 RMS(Cart)= 0.01660332 RMS(Int)= 0.00016703 Iteration 2 RMS(Cart)= 0.00031363 RMS(Int)= 0.00003662 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78142 0.00090 0.00036 0.00227 0.00264 2.78407 R2 2.78486 0.00070 0.00013 0.00198 0.00212 2.78699 R3 2.95804 -0.00206 -0.00817 -0.01369 -0.02186 2.93618 R4 2.10462 0.00051 0.00053 0.00199 0.00252 2.10714 R5 2.58568 0.00088 -0.00007 0.00124 0.00116 2.58684 R6 2.04692 0.00015 -0.00024 -0.00002 -0.00026 2.04666 R7 2.67922 -0.00025 -0.00007 -0.00051 -0.00059 2.67863 R8 2.84692 0.00027 -0.00251 0.00019 -0.00232 2.84460 R9 2.66245 0.00045 -0.00026 0.00028 -0.00000 2.66244 R10 2.05190 0.00032 -0.00010 0.00036 0.00027 2.05217 R11 2.58654 0.00044 0.00022 0.00045 0.00067 2.58722 R12 2.04654 0.00028 -0.00018 0.00042 0.00024 2.04678 R13 2.04787 0.00018 -0.00013 0.00003 -0.00010 2.04778 R14 2.29674 -0.00141 0.00078 -0.00077 0.00000 2.29675 R15 2.50837 0.00031 0.00115 0.00079 0.00194 2.51031 R16 2.76418 -0.00010 -0.00283 -0.00233 -0.00517 2.75901 R17 2.86017 0.00026 0.00096 0.00070 0.00165 2.86183 R18 2.06504 0.00013 0.00004 0.00042 0.00046 2.06550 R19 2.06493 0.00014 0.00003 0.00042 0.00045 2.06537 R20 2.06898 -0.00012 -0.00007 -0.00032 -0.00039 2.06859 R21 2.06791 0.00001 0.00004 0.00006 0.00010 2.06801 R22 2.06787 0.00001 0.00005 0.00006 0.00011 2.06798 R23 2.29833 -0.00003 0.00169 0.00047 0.00216 2.30049 R24 2.29810 0.00008 0.00164 0.00054 0.00217 2.30028 A1 2.06179 -0.00052 0.00073 -0.00172 -0.00108 2.06072 A2 1.97143 0.00046 0.00087 0.00623 0.00705 1.97848 A3 1.82181 -0.00021 -0.00342 -0.00917 -0.01267 1.80914 A4 1.97449 0.00034 0.00055 0.00610 0.00660 1.98109 A5 1.83008 -0.00019 -0.00282 -0.00851 -0.01142 1.81866 A6 1.76286 0.00010 0.00378 0.00457 0.00841 1.77128 A7 2.08541 0.00027 -0.00098 0.00035 -0.00062 2.08479 A8 2.06852 -0.00017 -0.00011 -0.00091 -0.00103 2.06749 A9 2.12754 -0.00010 0.00104 0.00036 0.00138 2.12892 A10 2.08348 -0.00004 0.00032 -0.00033 -0.00001 2.08347 A11 2.13911 0.00058 -0.00125 0.00116 -0.00008 2.13903 A12 2.05983 -0.00055 0.00092 -0.00084 0.00008 2.05991 A13 2.14671 0.00001 0.00010 0.00019 0.00028 2.14699 A14 2.04899 -0.00027 0.00104 -0.00075 0.00030 2.04929 A15 2.08703 0.00026 -0.00114 0.00058 -0.00056 2.08647 A16 2.08397 0.00019 0.00021 0.00058 0.00078 2.08475 A17 2.09070 -0.00009 -0.00013 -0.00030 -0.00043 2.09027 A18 2.10783 -0.00010 -0.00008 -0.00027 -0.00035 2.10748 A19 2.08746 0.00013 -0.00086 -0.00025 -0.00109 2.08638 A20 2.06181 -0.00024 0.00053 -0.00082 -0.00031 2.06150 A21 2.13226 0.00011 0.00028 0.00090 0.00116 2.13342 A22 2.13502 -0.00089 0.00096 -0.00081 -0.00003 2.13500 A23 1.94753 0.00023 0.00000 0.00146 0.00129 1.94882 A24 2.20063 0.00066 -0.00096 -0.00052 -0.00165 2.19897 A25 2.04071 -0.00011 0.00104 -0.00031 0.00072 2.04143 A26 1.87165 0.00020 0.00007 0.00084 0.00092 1.87257 A27 1.88164 -0.00004 0.00083 0.00133 0.00216 1.88380 A28 1.88100 -0.00003 0.00086 0.00153 0.00239 1.88340 A29 1.96409 -0.00002 -0.00074 -0.00100 -0.00174 1.96234 A30 1.96370 -0.00001 -0.00071 -0.00083 -0.00155 1.96215 A31 1.89809 -0.00010 -0.00016 -0.00160 -0.00176 1.89633 A32 1.90488 -0.00002 0.00059 -0.00015 0.00044 1.90532 A33 1.93744 0.00008 -0.00045 0.00008 -0.00037 1.93707 A34 1.93750 0.00006 -0.00041 -0.00007 -0.00048 1.93702 A35 1.89155 -0.00005 0.00037 0.00011 0.00048 1.89203 A36 1.89156 -0.00005 0.00035 0.00007 0.00043 1.89198 A37 1.89979 -0.00004 -0.00042 -0.00003 -0.00045 1.89934 A38 2.03034 -0.00039 0.00058 0.00105 0.00156 2.03190 A39 2.02902 -0.00029 0.00028 0.00147 0.00168 2.03070 A40 2.22309 0.00068 -0.00106 -0.00237 -0.00350 2.21958 D1 0.19942 -0.00024 0.00312 0.00698 0.01012 0.20954 D2 -3.00378 -0.00022 0.00222 0.00327 0.00552 -2.99826 D3 2.56000 0.00024 0.00583 0.02223 0.02808 2.58808 D4 -0.64320 0.00027 0.00494 0.01852 0.02347 -0.61973 D5 -1.82390 0.00043 0.00877 0.02522 0.03394 -1.78996 D6 1.25608 0.00046 0.00787 0.02151 0.02934 1.28542 D7 -0.19662 0.00027 -0.00262 -0.00631 -0.00896 -0.20558 D8 3.00540 0.00023 -0.00156 -0.00338 -0.00496 3.00044 D9 -2.55591 -0.00027 -0.00548 -0.02163 -0.02713 -2.58303 D10 0.64612 -0.00030 -0.00442 -0.01870 -0.02313 0.62299 D11 1.82224 -0.00042 -0.00860 -0.02496 -0.03352 1.78872 D12 -1.25893 -0.00046 -0.00754 -0.02203 -0.02952 -1.28845 D13 0.38766 -0.00004 0.00328 -0.01289 -0.00964 0.37801 D14 -2.79200 -0.00003 -0.00711 -0.00900 -0.01615 -2.80814 D15 2.78815 0.00002 0.00592 -0.00204 0.00392 2.79207 D16 -0.39150 0.00003 -0.00447 0.00185 -0.00258 -0.39408 D17 -1.54836 -0.00002 0.00489 -0.00709 -0.00219 -1.55055 D18 1.55517 -0.00001 -0.00550 -0.00320 -0.00870 1.54648 D19 -0.10914 0.00007 -0.00169 -0.00340 -0.00510 -0.11424 D20 3.07524 0.00007 -0.00155 -0.00311 -0.00467 3.07057 D21 3.09623 0.00004 -0.00072 0.00049 -0.00024 3.09599 D22 -0.00259 0.00005 -0.00059 0.00078 0.00019 -0.00239 D23 0.01176 0.00002 -0.00016 -0.00119 -0.00135 0.01041 D24 -3.09745 -0.00005 0.00009 -0.00209 -0.00200 -3.09945 D25 3.11251 0.00005 -0.00034 -0.00142 -0.00177 3.11074 D26 0.00330 -0.00003 -0.00009 -0.00232 -0.00242 0.00088 D27 3.08842 0.00021 -0.00104 0.02130 0.02026 3.10868 D28 -0.04929 -0.00015 0.00078 -0.01303 -0.01226 -0.06155 D29 -0.01094 0.00021 -0.00089 0.02158 0.02069 0.00975 D30 3.13454 -0.00016 0.00092 -0.01275 -0.01183 3.12270 D31 -0.00869 -0.00002 0.00068 0.00180 0.00248 -0.00621 D32 -3.11090 -0.00004 0.00083 0.00178 0.00262 -3.10828 D33 3.09985 0.00005 0.00046 0.00269 0.00316 3.10300 D34 -0.00236 0.00003 0.00061 0.00268 0.00329 0.00093 D35 0.10325 -0.00008 0.00071 0.00220 0.00292 0.10617 D36 -3.10130 -0.00006 -0.00039 -0.00092 -0.00131 -3.10261 D37 -3.07812 -0.00006 0.00055 0.00221 0.00278 -3.07534 D38 0.00051 -0.00003 -0.00055 -0.00091 -0.00145 -0.00093 D39 3.13464 0.00022 -0.00063 0.01947 0.01883 -3.12972 D40 -0.00289 -0.00016 0.00128 -0.01643 -0.01514 -0.01803 D41 -3.14113 0.00002 -0.00063 0.00231 0.00168 -3.13944 D42 -1.02216 0.00009 -0.00100 0.00234 0.00134 -1.02082 D43 1.02390 -0.00007 -0.00030 0.00197 0.00167 1.02557 D44 -3.14135 -0.00001 0.00007 0.00024 0.00031 -3.14103 D45 -1.05757 -0.00003 0.00063 0.00033 0.00096 -1.05661 D46 1.05801 0.00002 -0.00049 0.00029 -0.00020 1.05781 D47 1.07556 -0.00008 -0.00057 -0.00135 -0.00191 1.07365 D48 -3.12384 -0.00010 -0.00001 -0.00126 -0.00127 -3.12511 D49 -1.00826 -0.00005 -0.00113 -0.00130 -0.00243 -1.01069 D50 -1.07608 0.00008 0.00076 0.00218 0.00294 -1.07314 D51 1.00770 0.00006 0.00131 0.00227 0.00358 1.01128 D52 3.12328 0.00011 0.00020 0.00223 0.00243 3.12571 Item Value Threshold Converged? Maximum Force 0.002063 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.073413 0.001800 NO RMS Displacement 0.016557 0.001200 NO Predicted change in Energy=-7.795834D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002089 -0.033437 0.025164 2 6 0 0.007742 -0.062485 1.498110 3 6 0 1.203388 -0.031018 2.163930 4 6 0 2.411732 -0.111998 1.427340 5 6 0 2.449110 -0.212747 0.022540 6 6 0 1.275351 -0.242432 -0.681612 7 1 0 1.250394 -0.354596 -1.759140 8 1 0 3.401750 -0.302783 -0.484905 9 1 0 3.340456 -0.124662 1.990032 10 6 0 1.293143 0.032477 3.665208 11 8 0 2.356626 0.026477 4.253537 12 8 0 0.092084 0.128610 4.224548 13 6 0 0.045081 0.213593 5.681321 14 6 0 -1.412727 0.311280 6.079693 15 1 0 -1.483697 0.377310 7.170043 16 1 0 -1.877936 1.203054 5.648525 17 1 0 -1.969037 -0.571585 5.750112 18 1 0 0.529266 -0.678729 6.086300 19 1 0 0.620138 1.091838 5.985504 20 1 0 -0.940571 -0.045373 2.020986 21 7 0 -1.190702 -0.815995 -0.598512 22 8 0 -2.156635 -0.996917 0.119978 23 8 0 -1.072086 -1.138177 -1.766345 24 1 0 -0.278806 1.019572 -0.215533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473265 0.000000 3 C 2.455097 1.368896 0.000000 4 C 2.792633 2.405541 1.417468 0.000000 5 C 2.457750 2.856601 2.484029 1.408904 0.000000 6 C 1.474810 2.527925 2.854292 2.399178 1.369095 7 H 2.203542 3.498455 3.936672 3.400179 2.152075 8 H 3.452367 3.938196 3.452966 2.161763 1.083111 9 H 3.878354 3.369397 2.146175 1.085961 2.161777 10 C 3.864180 2.521426 1.505298 2.506026 3.829546 11 O 4.842134 3.621815 2.387408 2.830123 4.238763 12 O 4.203565 2.734428 2.346620 3.641844 4.830007 13 C 5.661745 4.192477 3.711274 4.878873 6.163029 14 C 6.226239 4.811272 4.721698 6.037386 7.202603 15 H 7.308431 5.881210 5.696344 6.956466 8.179361 16 H 6.055568 4.731101 4.812473 6.160277 7.237370 17 H 6.077296 4.716605 4.818423 6.171606 7.242505 18 H 6.118506 4.658673 4.032240 5.056755 6.377471 19 H 6.097464 4.673778 4.025596 5.043400 6.372129 20 H 2.205493 1.083047 2.148768 3.405112 3.938495 21 N 1.553760 2.529796 3.738842 4.192519 3.741370 22 O 2.362066 2.730739 4.049748 4.833452 4.673041 23 O 2.361113 3.602750 4.674468 4.836286 4.056520 24 H 1.115050 2.046835 2.993741 3.349400 3.002802 6 7 8 9 10 6 C 0.000000 7 H 1.083638 0.000000 8 H 2.136331 2.500939 0.000000 9 H 3.378788 4.298549 2.482095 0.000000 10 C 4.355541 5.438309 4.667125 2.649980 0.000000 11 O 5.059364 6.125459 4.863489 2.472694 1.215386 12 O 5.060455 6.113894 5.772256 3.950839 1.328400 13 C 6.496802 7.558841 7.039618 4.959791 2.378061 14 C 7.297096 8.305595 8.163958 6.285548 3.637197 15 H 8.345353 9.367030 9.106500 7.096262 4.484821 16 H 7.218260 8.190618 8.231743 6.509916 3.919124 17 H 7.211205 8.173169 8.233654 6.521400 3.918359 18 H 6.822876 7.885177 7.181451 4.998919 2.636477 19 H 6.830814 7.903727 7.179730 4.984355 2.637984 20 H 3.500455 4.380103 5.020110 4.281873 2.774708 21 N 2.533239 2.742061 4.622436 5.264018 5.006864 22 O 3.604209 3.943540 5.634124 5.871622 5.052650 23 O 2.736689 2.451115 4.728127 5.882866 6.038751 24 H 2.055550 2.570897 3.920163 4.390085 4.301806 11 12 13 14 15 11 O 0.000000 12 O 2.267029 0.000000 13 C 2.723384 1.460006 0.000000 14 C 4.198092 2.395702 1.514413 0.000000 15 H 4.834994 3.349758 2.140154 1.094650 0.000000 16 H 4.611056 2.657653 2.162892 1.094343 1.775470 17 H 4.616143 2.658165 2.162847 1.094329 1.775432 18 H 2.682458 2.075824 1.093015 2.179792 2.518280 19 H 2.673966 2.075480 1.092947 2.179606 2.517897 20 H 3.982581 2.439740 3.799556 4.101613 5.194847 21 N 6.069239 5.079343 6.482554 6.776316 7.865129 22 O 6.205092 4.813631 6.102575 6.146786 7.214206 23 O 7.025060 6.233045 7.651345 7.986068 9.073321 24 H 5.282455 4.543754 5.960486 6.435630 7.510726 16 17 18 19 20 16 H 0.000000 17 H 1.779877 0.000000 18 H 3.086644 2.523097 0.000000 19 H 2.523152 3.086457 1.775761 0.000000 20 H 3.949210 3.903975 4.369020 4.409815 0.000000 21 N 6.601084 6.400826 6.903900 7.090009 2.741932 22 O 5.956709 5.649293 6.550749 6.817461 2.449098 23 O 7.817356 7.590961 8.027420 8.241830 3.944033 24 H 6.080959 6.401374 6.576497 6.266274 2.563994 21 22 23 24 21 N 0.000000 22 O 1.217369 0.000000 23 O 1.217254 2.180463 0.000000 24 H 2.085074 2.775795 2.773120 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 -1.908604 -0.141822 0.455099 2 6 0 -0.456464 -0.248054 0.230339 3 6 0 0.280974 0.890266 0.045170 4 6 0 -0.382365 2.137961 -0.066422 5 6 0 -1.782323 2.273151 0.016356 6 6 0 -2.556019 1.159668 0.206016 7 1 0 -3.638072 1.206749 0.240874 8 1 0 -2.236541 3.248634 -0.107136 9 1 0 0.230239 3.015044 -0.252845 10 6 0 1.779053 0.870184 -0.100706 11 8 0 2.426384 1.879663 -0.298383 12 8 0 2.269807 -0.355189 0.048514 13 6 0 3.718319 -0.505459 -0.055653 14 6 0 4.034098 -1.973078 0.143901 15 1 0 5.116356 -2.120827 0.072154 16 1 0 3.703334 -2.314645 1.129555 17 1 0 3.550186 -2.585822 -0.622863 18 1 0 4.024318 -0.143104 -1.040410 19 1 0 4.177666 0.127388 0.707917 20 1 0 0.003091 -1.227536 0.279466 21 7 0 -2.708839 -1.349610 -0.106186 22 8 0 -2.084738 -2.380906 -0.276223 23 8 0 -3.900446 -1.173599 -0.281687 24 1 0 -2.016792 -0.295271 1.554227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1206115 0.3944460 0.2965854 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 865.3242857426 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= 5.58D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556311/Gau-20995.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000115 -0.000022 0.000854 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= 12084147. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 1527 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1521 252. Error on total polarization charges = 0.00555 SCF Done: E(RB3LYP) = -704.303512119 A.U. after 11 cycles NFock= 11 Conv=0.87D-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 -0.000868283 -0.001445211 -0.000261559 2 6 0.000357192 0.000377083 -0.000327264 3 6 0.000057670 -0.001043227 -0.000396777 4 6 0.000076763 -0.000094534 0.000120995 5 6 -0.000231252 0.000127523 -0.000076336 6 6 0.000543975 0.000365050 0.000223155 7 1 -0.000202759 -0.000185308 -0.000185623 8 1 0.000133091 -0.000048032 -0.000131974 9 1 0.000029418 0.000051407 0.000351721 10 6 0.001157212 0.003611290 0.002547574 11 8 -0.000964925 -0.001391365 -0.001284297 12 8 0.000130837 -0.001124016 -0.001384503 13 6 -0.000418526 -0.000063314 0.000943346 14 6 0.000137064 -0.000053242 -0.000229512 15 1 0.000017000 0.000001730 -0.000016812 16 1 -0.000028549 0.000017153 0.000105340 17 1 -0.000034106 0.000004269 0.000101647 18 1 0.000129098 0.000010331 0.000017935 19 1 0.000180563 -0.000007373 -0.000068681 20 1 -0.000189926 -0.000187419 0.000140251 21 7 -0.001681950 0.000571238 -0.000912356 22 8 0.000793791 0.000034053 0.000251650 23 8 0.000651817 0.000011910 0.000506912 24 1 0.000224787 0.000460003 -0.000034834 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611290 RMS 0.000753884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001461051 RMS 0.000353756 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -4.34D-05 DEPred=-7.80D-05 R= 5.57D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 4.7485D-01 3.0361D-01 Trust test= 5.57D-01 RLast= 1.01D-01 DXMaxT set to 3.04D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00229 0.00448 0.00582 0.00601 0.00704 Eigenvalues --- 0.01571 0.01665 0.01732 0.01886 0.02026 Eigenvalues --- 0.02064 0.02231 0.02534 0.02708 0.03941 Eigenvalues --- 0.05389 0.05556 0.05690 0.05865 0.05902 Eigenvalues --- 0.06864 0.07467 0.11221 0.13515 0.15844 Eigenvalues --- 0.15953 0.15987 0.16000 0.16000 0.16010 Eigenvalues --- 0.16086 0.17568 0.19243 0.21527 0.21960 Eigenvalues --- 0.21979 0.23449 0.24984 0.24998 0.25002 Eigenvalues --- 0.25052 0.25332 0.29147 0.31097 0.32202 Eigenvalues --- 0.32380 0.33637 0.34279 0.34337 0.34339 Eigenvalues --- 0.34478 0.34484 0.34752 0.35086 0.35261 Eigenvalues --- 0.35351 0.35381 0.35559 0.41399 0.42729 Eigenvalues --- 0.48102 0.51238 0.61133 0.99423 1.00180 Eigenvalues --- 1.01548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.23624691D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.88622 -0.88622 Iteration 1 RMS(Cart)= 0.03555050 RMS(Int)= 0.00044597 Iteration 2 RMS(Cart)= 0.00082613 RMS(Int)= 0.00013922 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00013922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78407 0.00032 0.00234 0.00085 0.00323 2.78730 R2 2.78699 0.00030 0.00188 0.00076 0.00268 2.78966 R3 2.93618 -0.00006 -0.01937 -0.01172 -0.03109 2.90509 R4 2.10714 0.00038 0.00223 0.00170 0.00393 2.11106 R5 2.58684 0.00043 0.00103 0.00026 0.00128 2.58812 R6 2.04666 0.00023 -0.00023 -0.00003 -0.00027 2.04639 R7 2.67863 -0.00017 -0.00052 -0.00032 -0.00088 2.67775 R8 2.84460 0.00077 -0.00206 -0.00099 -0.00305 2.84155 R9 2.66244 0.00028 -0.00000 -0.00025 -0.00029 2.66216 R10 2.05217 0.00021 0.00024 0.00000 0.00024 2.05241 R11 2.58722 0.00014 0.00060 0.00016 0.00075 2.58797 R12 2.04678 0.00019 0.00022 -0.00001 0.00021 2.04699 R13 2.04778 0.00021 -0.00009 -0.00001 -0.00009 2.04769 R14 2.29675 -0.00146 0.00000 0.00003 0.00004 2.29678 R15 2.51031 -0.00036 0.00172 0.00085 0.00257 2.51288 R16 2.75901 0.00083 -0.00458 -0.00231 -0.00689 2.75212 R17 2.86183 -0.00007 0.00147 0.00067 0.00213 2.86396 R18 2.06550 0.00005 0.00041 0.00017 0.00057 2.06607 R19 2.06537 0.00007 0.00039 0.00020 0.00060 2.06597 R20 2.06859 -0.00002 -0.00035 -0.00011 -0.00046 2.06813 R21 2.06801 -0.00001 0.00009 0.00003 0.00012 2.06813 R22 2.06798 -0.00001 0.00010 0.00004 0.00014 2.06812 R23 2.30049 -0.00049 0.00191 0.00146 0.00338 2.30387 R24 2.30028 -0.00042 0.00193 0.00145 0.00337 2.30365 A1 2.06072 -0.00038 -0.00096 -0.00036 -0.00152 2.05919 A2 1.97848 0.00026 0.00625 0.00353 0.00966 1.98814 A3 1.80914 0.00002 -0.01123 -0.00662 -0.01806 1.79108 A4 1.98109 0.00026 0.00585 0.00339 0.00911 1.99020 A5 1.81866 -0.00011 -0.01012 -0.00694 -0.01727 1.80138 A6 1.77128 -0.00007 0.00746 0.00527 0.01292 1.78419 A7 2.08479 0.00023 -0.00055 -0.00072 -0.00122 2.08357 A8 2.06749 -0.00008 -0.00091 -0.00035 -0.00130 2.06619 A9 2.12892 -0.00015 0.00122 0.00093 0.00212 2.13104 A10 2.08347 -0.00000 -0.00001 0.00024 0.00021 2.08369 A11 2.13903 0.00051 -0.00007 -0.00040 -0.00046 2.13856 A12 2.05991 -0.00051 0.00007 0.00020 0.00027 2.06018 A13 2.14699 -0.00009 0.00025 -0.00006 0.00014 2.14714 A14 2.04929 -0.00026 0.00026 0.00030 0.00058 2.04988 A15 2.08647 0.00035 -0.00050 -0.00023 -0.00071 2.08576 A16 2.08475 0.00009 0.00069 0.00039 0.00108 2.08583 A17 2.09027 0.00000 -0.00038 -0.00003 -0.00041 2.08986 A18 2.10748 -0.00009 -0.00031 -0.00038 -0.00069 2.10679 A19 2.08638 0.00017 -0.00096 -0.00079 -0.00170 2.08468 A20 2.06150 -0.00026 -0.00027 -0.00021 -0.00052 2.06098 A21 2.13342 0.00009 0.00103 0.00084 0.00183 2.13525 A22 2.13500 -0.00076 -0.00002 0.00110 0.00028 2.13527 A23 1.94882 -0.00012 0.00114 0.00081 0.00115 1.94997 A24 2.19897 0.00094 -0.00147 0.00065 -0.00161 2.19736 A25 2.04143 -0.00022 0.00064 0.00039 0.00103 2.04246 A26 1.87257 0.00018 0.00082 0.00042 0.00123 1.87381 A27 1.88380 -0.00007 0.00191 0.00131 0.00322 1.88702 A28 1.88340 -0.00018 0.00212 0.00050 0.00262 1.88602 A29 1.96234 0.00001 -0.00155 -0.00088 -0.00243 1.95991 A30 1.96215 0.00012 -0.00138 -0.00047 -0.00185 1.96030 A31 1.89633 -0.00008 -0.00156 -0.00071 -0.00229 1.89404 A32 1.90532 -0.00006 0.00039 0.00011 0.00050 1.90582 A33 1.93707 0.00011 -0.00033 -0.00014 -0.00047 1.93660 A34 1.93702 0.00010 -0.00042 -0.00017 -0.00060 1.93642 A35 1.89203 -0.00006 0.00043 0.00021 0.00064 1.89266 A36 1.89198 -0.00005 0.00038 0.00021 0.00059 1.89257 A37 1.89934 -0.00004 -0.00040 -0.00020 -0.00061 1.89873 A38 2.03190 -0.00040 0.00138 0.00108 0.00245 2.03435 A39 2.03070 -0.00046 0.00149 0.00067 0.00215 2.03285 A40 2.21958 0.00089 -0.00311 -0.00138 -0.00450 2.21509 D1 0.20954 -0.00012 0.00897 0.00710 0.01613 0.22567 D2 -2.99826 -0.00008 0.00489 0.00489 0.00983 -2.98843 D3 2.58808 0.00017 0.02488 0.01655 0.04146 2.62954 D4 -0.61973 0.00020 0.02080 0.01433 0.03517 -0.58456 D5 -1.78996 0.00020 0.03008 0.02053 0.05050 -1.73946 D6 1.28542 0.00023 0.02600 0.01831 0.04421 1.32963 D7 -0.20558 0.00010 -0.00794 -0.00688 -0.01488 -0.22046 D8 3.00044 0.00007 -0.00440 -0.00417 -0.00862 2.99182 D9 -2.58303 -0.00018 -0.02404 -0.01640 -0.04046 -2.62350 D10 0.62299 -0.00021 -0.02050 -0.01368 -0.03420 0.58878 D11 1.78872 -0.00014 -0.02971 -0.02017 -0.04977 1.73894 D12 -1.28845 -0.00018 -0.02616 -0.01746 -0.04351 -1.33196 D13 0.37801 -0.00022 -0.00855 -0.00562 -0.01426 0.36376 D14 -2.80814 0.00032 -0.01431 0.00244 -0.01196 -2.82010 D15 2.79207 -0.00024 0.00347 0.00170 0.00526 2.79733 D16 -0.39408 0.00030 -0.00229 0.00976 0.00756 -0.38652 D17 -1.55055 -0.00030 -0.00195 -0.00215 -0.00410 -1.55465 D18 1.54648 0.00023 -0.00771 0.00591 -0.00179 1.54468 D19 -0.11424 0.00004 -0.00452 -0.00308 -0.00764 -0.12188 D20 3.07057 0.00002 -0.00414 -0.00414 -0.00831 3.06226 D21 3.09599 0.00000 -0.00021 -0.00073 -0.00096 3.09503 D22 -0.00239 -0.00002 0.00017 -0.00180 -0.00163 -0.00403 D23 0.01041 -0.00001 -0.00120 -0.00137 -0.00258 0.00782 D24 -3.09945 -0.00005 -0.00177 -0.00144 -0.00321 -3.10266 D25 3.11074 0.00003 -0.00157 -0.00037 -0.00196 3.10878 D26 0.00088 -0.00000 -0.00214 -0.00044 -0.00259 -0.00171 D27 3.10868 -0.00083 0.01795 -0.03956 -0.02161 3.08707 D28 -0.06155 0.00096 -0.01087 0.05260 0.04173 -0.01982 D29 0.00975 -0.00086 0.01834 -0.04061 -0.02227 -0.01252 D30 3.12270 0.00093 -0.01049 0.05155 0.04107 -3.11942 D31 -0.00621 -0.00001 0.00220 0.00159 0.00380 -0.00241 D32 -3.10828 0.00000 0.00232 0.00197 0.00432 -3.10396 D33 3.10300 0.00002 0.00280 0.00168 0.00447 3.10747 D34 0.00093 0.00002 0.00292 0.00206 0.00498 0.00592 D35 0.10617 -0.00001 0.00259 0.00266 0.00529 0.11146 D36 -3.10261 0.00001 -0.00116 -0.00022 -0.00135 -3.10396 D37 -3.07534 -0.00001 0.00246 0.00228 0.00477 -3.07057 D38 -0.00093 0.00001 -0.00128 -0.00059 -0.00187 -0.00280 D39 -3.12972 -0.00097 0.01669 -0.04893 -0.03222 3.12125 D40 -0.01803 0.00086 -0.01342 0.04733 0.03388 0.01585 D41 -3.13944 0.00005 0.00149 0.00251 0.00401 -3.13544 D42 -1.02082 0.00013 0.00119 0.00244 0.00362 -1.01720 D43 1.02557 -0.00009 0.00148 0.00255 0.00403 1.02960 D44 -3.14103 0.00003 0.00028 0.00062 0.00090 -3.14013 D45 -1.05661 -0.00002 0.00085 0.00087 0.00172 -1.05490 D46 1.05781 0.00007 -0.00018 0.00040 0.00023 1.05803 D47 1.07365 -0.00001 -0.00170 -0.00074 -0.00243 1.07122 D48 -3.12511 -0.00006 -0.00113 -0.00049 -0.00161 -3.12672 D49 -1.01069 0.00003 -0.00215 -0.00096 -0.00310 -1.01379 D50 -1.07314 -0.00001 0.00261 0.00123 0.00383 -1.06931 D51 1.01128 -0.00005 0.00318 0.00148 0.00465 1.01593 D52 3.12571 0.00004 0.00215 0.00101 0.00316 3.12886 Item Value Threshold Converged? Maximum Force 0.001461 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.132556 0.001800 NO RMS Displacement 0.035483 0.001200 NO Predicted change in Energy=-1.146237D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000779 -0.047629 0.023169 2 6 0 0.008835 -0.052524 1.498103 3 6 0 1.205695 -0.007821 2.162380 4 6 0 2.413029 -0.107927 1.427380 5 6 0 2.449459 -0.244210 0.025708 6 6 0 1.275743 -0.286839 -0.678625 7 1 0 1.249153 -0.424741 -1.753074 8 1 0 3.401799 -0.351502 -0.479171 9 1 0 3.342648 -0.106207 1.988977 10 6 0 1.296044 0.090931 3.660095 11 8 0 2.358635 0.074544 4.249877 12 8 0 0.092765 0.151604 4.222857 13 6 0 0.045043 0.223587 5.676653 14 6 0 -1.415162 0.274673 6.079216 15 1 0 -1.485981 0.330940 7.169881 16 1 0 -1.907782 1.154796 5.654435 17 1 0 -1.945132 -0.622172 5.743780 18 1 0 0.555272 -0.656345 6.077566 19 1 0 0.593527 1.115884 5.990014 20 1 0 -0.939984 -0.022634 2.019192 21 7 0 -1.201916 -0.781783 -0.594574 22 8 0 -2.176870 -0.931126 0.122016 23 8 0 -1.094613 -1.112032 -1.763110 24 1 0 -0.227454 1.019811 -0.215918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474973 0.000000 3 C 2.456295 1.369575 0.000000 4 C 2.793191 2.405872 1.417004 0.000000 5 C 2.458112 2.856804 2.483584 1.408753 0.000000 6 C 1.476226 2.529447 2.855532 2.400143 1.369493 7 H 2.204445 3.499583 3.937828 3.401509 2.153460 8 H 3.452857 3.938427 3.452359 2.161466 1.083221 9 H 3.878961 3.370186 2.146234 1.086087 2.161309 10 C 3.863700 2.520257 1.503684 2.504439 3.827721 11 O 4.842192 3.620769 2.386147 2.828912 4.237151 12 O 4.205452 2.733679 2.347253 3.642207 4.829775 13 C 5.660171 4.187819 3.708204 4.875815 6.158995 14 C 6.227365 4.808475 4.721261 6.036639 7.200659 15 H 7.309216 5.877975 5.695169 6.954940 8.176655 16 H 6.065777 4.733512 4.820774 6.175101 7.254331 17 H 6.069266 4.708318 4.809528 6.155430 7.221607 18 H 6.110274 4.651309 4.021482 5.037484 6.354744 19 H 6.108208 4.678067 4.035870 5.062206 6.392752 20 H 2.206092 1.082905 2.150502 3.405908 3.938450 21 N 1.537308 2.525278 3.741176 4.196452 3.742495 22 O 2.350683 2.728160 4.056762 4.842397 4.678039 23 O 2.349514 3.602174 4.681898 4.846752 4.063672 24 H 1.117127 2.035584 2.960784 3.308228 2.970184 6 7 8 9 10 6 C 0.000000 7 H 1.083589 0.000000 8 H 2.136371 2.502415 0.000000 9 H 3.379471 4.299666 2.481012 0.000000 10 C 4.355182 5.437877 4.665134 2.649545 0.000000 11 O 5.058990 6.125002 4.861440 2.472372 1.215406 12 O 5.061244 6.114013 5.771646 3.952016 1.329760 13 C 6.493436 7.554538 7.035105 4.958016 2.376785 14 C 7.295524 8.302561 8.161351 6.285848 3.638207 15 H 8.343129 9.363286 9.102973 7.095669 4.485071 16 H 7.233311 8.205630 8.251164 6.526311 3.920931 17 H 7.192618 8.151395 8.209022 6.505796 3.918607 18 H 6.804536 7.864733 7.154470 4.978823 2.636537 19 H 6.848634 7.922044 7.203469 5.005944 2.640565 20 H 3.501066 4.379954 5.020065 4.283554 2.775838 21 N 2.528009 2.734472 4.625220 5.271072 5.010353 22 O 3.602314 3.938276 5.640828 5.884821 5.061989 23 O 2.734162 2.442480 4.737577 5.897383 6.047604 24 H 2.044757 2.574868 3.888609 4.344549 4.267006 11 12 13 14 15 11 O 0.000000 12 O 2.267341 0.000000 13 C 2.722244 1.456359 0.000000 14 C 4.198581 2.394798 1.515541 0.000000 15 H 4.834588 3.348066 2.141329 1.094409 0.000000 16 H 4.619745 2.656689 2.163601 1.094408 1.775734 17 H 4.608641 2.657999 2.163471 1.094402 1.775670 18 H 2.669600 2.075244 1.093318 2.179314 2.516863 19 H 2.688508 2.074474 1.093263 2.179547 2.516461 20 H 3.983251 2.439891 3.795777 4.098534 5.191601 21 N 6.072851 5.074943 6.472554 6.760255 7.848923 22 O 6.214613 4.810452 6.092967 6.125552 7.193228 23 O 7.034834 6.232050 7.644132 7.970431 9.057243 24 H 5.246400 4.534209 5.952363 6.449388 7.523860 16 17 18 19 20 16 H 0.000000 17 H 1.779604 0.000000 18 H 3.086407 2.522816 0.000000 19 H 2.524019 3.086463 1.774802 0.000000 20 H 3.941822 3.904141 4.371244 4.406280 0.000000 21 N 6.580174 6.383774 6.900789 7.083894 2.734353 22 O 5.918710 5.635014 6.558100 6.804318 2.440189 23 O 7.798700 7.570781 8.025333 8.241623 3.939099 24 H 6.107599 6.415958 6.559733 6.260738 2.567121 21 22 23 24 21 N 0.000000 22 O 1.219155 0.000000 23 O 1.219038 2.181217 0.000000 24 H 2.082954 2.778592 2.773179 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 -1.914243 -0.137428 0.427960 2 6 0 -0.456959 -0.244082 0.226722 3 6 0 0.283439 0.895901 0.059430 4 6 0 -0.378283 2.142583 -0.066300 5 6 0 -1.779892 2.276028 -0.018690 6 6 0 -2.558075 1.162354 0.153569 7 1 0 -3.640688 1.207421 0.162722 8 1 0 -2.231818 3.250890 -0.155714 9 1 0 0.237287 3.021367 -0.234820 10 6 0 1.782949 0.877255 -0.050970 11 8 0 2.432485 1.884120 -0.254778 12 8 0 2.269247 -0.355563 0.058290 13 6 0 3.712649 -0.510301 -0.058450 14 6 0 4.022619 -1.986452 0.089062 15 1 0 5.103526 -2.137084 0.007322 16 1 0 3.693740 -2.360026 1.063748 17 1 0 3.531537 -2.569753 -0.695995 18 1 0 4.019115 -0.117359 -1.031600 19 1 0 4.182488 0.092684 0.723141 20 1 0 0.000408 -1.223934 0.284933 21 7 0 -2.705183 -1.349576 -0.090141 22 8 0 -2.081367 -2.387418 -0.231830 23 8 0 -3.898907 -1.182161 -0.271938 24 1 0 -2.016205 -0.244148 1.535293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1183422 0.3955233 0.2964273 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 865.6320512930 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= 5.61D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556311/Gau-20995.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000012 0.000066 0.000410 Ang= -0.05 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= 12241200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2009. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2009 1520. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2009. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1803 437. Error on total polarization charges = 0.00554 SCF Done: E(RB3LYP) = -704.303411703 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 0.003045882 0.001170725 0.001954132 2 6 0.000488660 0.000179364 -0.000987621 3 6 -0.000453883 0.001315375 -0.001409775 4 6 0.000368819 0.000050725 -0.000000890 5 6 -0.000351369 -0.000146446 -0.000140966 6 6 0.000157440 0.000281278 0.000557799 7 1 -0.000137734 -0.000076954 -0.000202099 8 1 0.000044473 -0.000057596 -0.000135896 9 1 -0.000093446 0.000055359 0.000343349 10 6 0.000399975 -0.004796709 0.004472677 11 8 -0.000966485 0.001806254 -0.001591699 12 8 0.000950053 0.001317108 -0.003424532 13 6 -0.000766557 0.000167641 0.002966579 14 6 0.000476376 -0.000010476 -0.000732306 15 1 0.000026414 0.000000402 0.000093604 16 1 -0.000021585 0.000010457 0.000174716 17 1 -0.000021309 0.000004108 0.000153426 18 1 0.000164897 -0.000005500 -0.000325881 19 1 0.000101658 -0.000039217 -0.000198769 20 1 -0.000182306 0.000036703 0.000258918 21 7 -0.004975793 -0.001697668 -0.002533596 22 8 0.001584199 0.000163611 -0.000323659 23 8 0.000567941 0.000325498 0.001391678 24 1 -0.000406319 -0.000054042 -0.000359188 ------------------------------------------------------------------- Cartesian Forces: Max 0.004975793 RMS 0.001367968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003373750 RMS 0.000594975 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 DE= 1.00D-04 DEPred=-1.15D-04 R=-8.76D-01 Trust test=-8.76D-01 RLast= 1.58D-01 DXMaxT set to 1.52D-01 ITU= -1 1 1 -1 1 0 Eigenvalues --- 0.00230 0.00563 0.00600 0.00673 0.00711 Eigenvalues --- 0.01574 0.01667 0.01738 0.01886 0.02026 Eigenvalues --- 0.02090 0.02232 0.02692 0.02933 0.05104 Eigenvalues --- 0.05384 0.05602 0.05714 0.05899 0.05963 Eigenvalues --- 0.06779 0.07445 0.11178 0.13532 0.15843 Eigenvalues --- 0.15938 0.15964 0.15993 0.16000 0.16001 Eigenvalues --- 0.16011 0.18550 0.19386 0.21359 0.21957 Eigenvalues --- 0.21984 0.23452 0.24807 0.24990 0.24998 Eigenvalues --- 0.25007 0.25157 0.27677 0.31048 0.32181 Eigenvalues --- 0.32638 0.33682 0.34280 0.34337 0.34339 Eigenvalues --- 0.34481 0.34484 0.34716 0.34916 0.35243 Eigenvalues --- 0.35350 0.35382 0.35771 0.41417 0.42657 Eigenvalues --- 0.48045 0.51134 0.61445 0.99338 0.99424 Eigenvalues --- 1.01011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.39277490D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.39852 0.29225 0.30923 Iteration 1 RMS(Cart)= 0.02001534 RMS(Int)= 0.00017223 Iteration 2 RMS(Cart)= 0.00026544 RMS(Int)= 0.00002977 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78730 -0.00041 -0.00276 0.00054 -0.00224 2.78505 R2 2.78966 -0.00018 -0.00227 0.00055 -0.00174 2.78792 R3 2.90509 0.00337 0.02546 0.00347 0.02893 2.93402 R4 2.11106 0.00010 -0.00314 0.00078 -0.00236 2.10871 R5 2.58812 0.00004 -0.00113 0.00084 -0.00029 2.58783 R6 2.04639 0.00028 0.00024 0.00064 0.00088 2.04728 R7 2.67775 -0.00004 0.00071 -0.00025 0.00048 2.67823 R8 2.84155 0.00148 0.00255 0.00290 0.00546 2.84701 R9 2.66216 0.00019 0.00017 0.00080 0.00099 2.66315 R10 2.05241 0.00010 -0.00023 0.00061 0.00039 2.05279 R11 2.58797 -0.00010 -0.00066 0.00026 -0.00040 2.58757 R12 2.04699 0.00011 -0.00020 0.00055 0.00035 2.04734 R13 2.04769 0.00021 0.00009 0.00058 0.00066 2.04835 R14 2.29678 -0.00164 -0.00002 -0.00155 -0.00158 2.29521 R15 2.51288 -0.00125 -0.00215 -0.00088 -0.00303 2.50985 R16 2.75212 0.00212 0.00574 0.00312 0.00887 2.76098 R17 2.86396 -0.00049 -0.00179 -0.00045 -0.00224 2.86171 R18 2.06607 -0.00005 -0.00049 0.00009 -0.00039 2.06568 R19 2.06597 -0.00004 -0.00050 0.00014 -0.00036 2.06561 R20 2.06813 0.00009 0.00040 -0.00003 0.00036 2.06850 R21 2.06813 -0.00004 -0.00011 -0.00004 -0.00015 2.06798 R22 2.06812 -0.00004 -0.00012 -0.00004 -0.00016 2.06796 R23 2.30387 -0.00148 -0.00270 -0.00105 -0.00375 2.30012 R24 2.30365 -0.00137 -0.00270 -0.00095 -0.00366 2.29999 A1 2.05919 -0.00021 0.00125 -0.00118 0.00018 2.05937 A2 1.98814 0.00010 -0.00799 0.00208 -0.00584 1.98229 A3 1.79108 0.00021 0.01478 -0.00051 0.01437 1.80545 A4 1.99020 0.00011 -0.00752 0.00181 -0.00564 1.98456 A5 1.80138 0.00008 0.01392 -0.00176 0.01226 1.81365 A6 1.78419 -0.00030 -0.01037 -0.00150 -0.01197 1.77222 A7 2.08357 0.00023 0.00093 0.00097 0.00186 2.08543 A8 2.06619 0.00003 0.00110 0.00002 0.00114 2.06733 A9 2.13104 -0.00025 -0.00170 -0.00080 -0.00249 2.12855 A10 2.08369 0.00001 -0.00013 -0.00010 -0.00022 2.08347 A11 2.13856 0.00044 0.00030 0.00215 0.00245 2.14101 A12 2.06018 -0.00046 -0.00019 -0.00211 -0.00230 2.05788 A13 2.14714 -0.00024 -0.00017 -0.00041 -0.00056 2.14658 A14 2.04988 -0.00024 -0.00044 -0.00182 -0.00227 2.04760 A15 2.08576 0.00048 0.00060 0.00221 0.00279 2.08855 A16 2.08583 -0.00001 -0.00089 0.00022 -0.00067 2.08516 A17 2.08986 0.00010 0.00038 0.00014 0.00052 2.09038 A18 2.10679 -0.00009 0.00052 -0.00040 0.00012 2.10691 A19 2.08468 0.00022 0.00136 0.00059 0.00191 2.08659 A20 2.06098 -0.00023 0.00041 -0.00116 -0.00073 2.06025 A21 2.13525 0.00001 -0.00146 0.00070 -0.00075 2.13450 A22 2.13527 -0.00066 -0.00016 -0.00318 -0.00329 2.13199 A23 1.94997 -0.00040 -0.00109 -0.00039 -0.00143 1.94854 A24 2.19736 0.00114 0.00148 0.00376 0.00530 2.20266 A25 2.04246 -0.00039 -0.00084 -0.00106 -0.00190 2.04056 A26 1.87381 0.00016 -0.00103 0.00083 -0.00020 1.87361 A27 1.88702 -0.00030 -0.00260 -0.00104 -0.00365 1.88337 A28 1.88602 -0.00017 -0.00232 -0.00104 -0.00336 1.88266 A29 1.95991 0.00023 0.00200 0.00092 0.00292 1.96283 A30 1.96030 0.00011 0.00159 0.00099 0.00259 1.96289 A31 1.89404 -0.00005 0.00192 -0.00079 0.00113 1.89517 A32 1.90582 -0.00011 -0.00044 -0.00078 -0.00122 1.90460 A33 1.93660 0.00015 0.00040 0.00092 0.00132 1.93792 A34 1.93642 0.00012 0.00051 0.00082 0.00132 1.93775 A35 1.89266 -0.00007 -0.00053 -0.00075 -0.00128 1.89138 A36 1.89257 -0.00006 -0.00048 -0.00072 -0.00121 1.89136 A37 1.89873 -0.00003 0.00050 0.00045 0.00095 1.89968 A38 2.03435 -0.00041 -0.00196 -0.00185 -0.00381 2.03054 A39 2.03285 -0.00049 -0.00181 -0.00187 -0.00368 2.02917 A40 2.21509 0.00093 0.00379 0.00384 0.00763 2.22272 D1 0.22567 -0.00008 -0.01283 -0.00098 -0.01384 0.21183 D2 -2.98843 0.00003 -0.00762 0.00192 -0.00572 -2.99415 D3 2.62954 -0.00003 -0.03362 0.00326 -0.03038 2.59917 D4 -0.58456 0.00008 -0.02841 0.00616 -0.02226 -0.60682 D5 -1.73946 -0.00023 -0.04087 0.00206 -0.03877 -1.77822 D6 1.32963 -0.00011 -0.03566 0.00495 -0.03065 1.29898 D7 -0.22046 0.00002 0.01172 0.00005 0.01180 -0.20866 D8 2.99182 -0.00005 0.00672 -0.00197 0.00478 2.99660 D9 -2.62350 -0.00003 0.03273 -0.00430 0.02843 -2.59506 D10 0.58878 -0.00010 0.02773 -0.00632 0.02142 0.61020 D11 1.73894 0.00024 0.04030 -0.00231 0.03795 1.77689 D12 -1.33196 0.00016 0.03530 -0.00432 0.03093 -1.30104 D13 0.36376 -0.00016 0.01156 -0.00175 0.00986 0.37362 D14 -2.82010 0.00030 0.01218 0.00125 0.01349 -2.80660 D15 2.79733 -0.00025 -0.00437 0.00102 -0.00342 2.79391 D16 -0.38652 0.00021 -0.00375 0.00402 0.00021 -0.38631 D17 -1.55465 -0.00028 0.00314 -0.00115 0.00200 -1.55265 D18 1.54468 0.00018 0.00377 0.00186 0.00563 1.55031 D19 -0.12188 0.00009 0.00617 0.00164 0.00783 -0.11405 D20 3.06226 0.00021 0.00644 0.00331 0.00977 3.07203 D21 3.09503 -0.00005 0.00065 -0.00141 -0.00074 3.09428 D22 -0.00403 0.00007 0.00092 0.00026 0.00120 -0.00283 D23 0.00782 -0.00009 0.00197 -0.00166 0.00033 0.00815 D24 -3.10266 -0.00002 0.00255 -0.00100 0.00155 -3.10111 D25 3.10878 -0.00018 0.00173 -0.00315 -0.00141 3.10738 D26 -0.00171 -0.00011 0.00230 -0.00249 -0.00019 -0.00189 D27 3.08707 0.00112 0.00673 0.00593 0.01264 3.09971 D28 -0.01982 -0.00124 -0.02131 -0.00012 -0.02140 -0.04122 D29 -0.01252 0.00122 0.00700 0.00754 0.01451 0.00198 D30 -3.11942 -0.00113 -0.02104 0.00148 -0.01954 -3.13895 D31 -0.00241 0.00002 -0.00306 0.00066 -0.00240 -0.00481 D32 -3.10396 0.00008 -0.00341 0.00173 -0.00170 -3.10566 D33 3.10747 -0.00006 -0.00366 -0.00008 -0.00374 3.10373 D34 0.00592 -0.00000 -0.00402 0.00099 -0.00303 0.00288 D35 0.11146 0.00003 -0.00408 0.00024 -0.00387 0.10758 D36 -3.10396 0.00009 0.00122 0.00226 0.00346 -3.10049 D37 -3.07057 -0.00003 -0.00373 -0.00083 -0.00457 -3.07515 D38 -0.00280 0.00004 0.00157 0.00120 0.00276 -0.00004 D39 3.12125 0.00120 0.01356 0.00253 0.01613 3.13739 D40 0.01585 -0.00120 -0.01570 -0.00362 -0.01937 -0.00352 D41 -3.13544 -0.00001 -0.00293 0.00255 -0.00038 -3.13582 D42 -1.01720 0.00019 -0.00259 0.00353 0.00094 -1.01626 D43 1.02960 -0.00013 -0.00294 0.00148 -0.00146 1.02815 D44 -3.14013 -0.00003 -0.00064 0.00006 -0.00058 -3.14071 D45 -1.05490 -0.00010 -0.00133 -0.00079 -0.00212 -1.05702 D46 1.05803 0.00004 -0.00007 0.00095 0.00088 1.05891 D47 1.07122 0.00010 0.00205 0.00028 0.00233 1.07355 D48 -3.12672 0.00003 0.00136 -0.00058 0.00078 -3.12594 D49 -1.01379 0.00018 0.00262 0.00117 0.00378 -1.01001 D50 -1.06931 -0.00008 -0.00321 -0.00011 -0.00333 -1.07263 D51 1.01593 -0.00015 -0.00390 -0.00097 -0.00487 1.01106 D52 3.12886 -0.00001 -0.00265 0.00078 -0.00187 3.12699 Item Value Threshold Converged? Maximum Force 0.003374 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.069657 0.001800 NO RMS Displacement 0.020026 0.001200 NO Predicted change in Energy=-1.701851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000687 -0.035367 0.020651 2 6 0 0.007504 -0.048935 1.494352 3 6 0 1.202631 -0.015852 2.162105 4 6 0 2.411643 -0.109784 1.428556 5 6 0 2.450252 -0.227909 0.024768 6 6 0 1.277348 -0.260753 -0.681028 7 1 0 1.252348 -0.387880 -1.757196 8 1 0 3.403199 -0.329781 -0.480483 9 1 0 3.338772 -0.119006 1.994576 10 6 0 1.293236 0.061232 3.663972 11 8 0 2.357587 0.047084 4.248902 12 8 0 0.091511 0.142177 4.223707 13 6 0 0.044880 0.217224 5.682083 14 6 0 -1.413195 0.293194 6.083973 15 1 0 -1.481955 0.351537 7.174853 16 1 0 -1.891642 1.181523 5.660280 17 1 0 -1.958990 -0.594961 5.751071 18 1 0 0.542168 -0.670978 6.080445 19 1 0 0.609777 1.100662 5.990687 20 1 0 -0.941684 -0.023754 2.015989 21 7 0 -1.198035 -0.803969 -0.600823 22 8 0 -2.166785 -0.966924 0.117839 23 8 0 -1.077448 -1.138566 -1.764802 24 1 0 -0.260461 1.021066 -0.227648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473786 0.000000 3 C 2.456457 1.369422 0.000000 4 C 2.794114 2.405810 1.417261 0.000000 5 C 2.458494 2.856349 2.483895 1.409279 0.000000 6 C 1.475305 2.527776 2.854639 2.399951 1.369282 7 H 2.203429 3.498154 3.937232 3.401518 2.153128 8 H 3.453152 3.938223 3.453161 2.162409 1.083404 9 H 3.880124 3.369344 2.145182 1.086291 2.163670 10 C 3.867474 2.524380 1.506571 2.505427 3.829634 11 O 4.842144 3.622107 2.385919 2.825222 4.234090 12 O 4.207814 2.737327 2.347289 3.641341 4.830291 13 C 5.667247 4.196347 3.712810 4.878626 6.163536 14 C 6.234340 4.816644 4.724310 6.038599 7.204980 15 H 7.316178 5.886167 5.698212 6.956497 8.180571 16 H 6.071404 4.740858 4.821354 6.171971 7.252416 17 H 6.081596 4.720689 4.817872 6.166196 7.236484 18 H 6.117172 4.658868 4.027256 5.044793 6.364614 19 H 6.107746 4.679886 4.031888 5.052221 6.383153 20 H 2.206124 1.083372 2.149301 3.405478 3.938511 21 N 1.552618 2.532422 3.744075 4.198816 3.746093 22 O 2.359920 2.732219 4.054198 4.838871 4.676733 23 O 2.358877 3.603679 4.677589 4.840422 4.059128 24 H 1.115879 2.044992 2.987768 3.340955 2.995266 6 7 8 9 10 6 C 0.000000 7 H 1.083939 0.000000 8 H 2.136405 2.501906 0.000000 9 H 3.380594 4.301307 2.484853 0.000000 10 C 4.356943 5.439893 4.667049 2.646429 0.000000 11 O 5.056273 6.122415 4.858232 2.464203 1.214572 12 O 5.062113 6.115529 5.772298 3.947397 1.328157 13 C 6.498971 7.560886 7.039513 4.955854 2.378130 14 C 7.301446 8.309808 8.165649 6.282854 3.637991 15 H 8.348864 9.370414 9.106762 7.091974 4.484669 16 H 7.234282 8.207719 8.247930 6.518128 3.922212 17 H 7.208154 8.168822 8.225306 6.511841 3.919636 18 H 6.813684 7.874840 7.165730 4.981966 2.634307 19 H 6.841848 7.915702 7.192039 4.990382 2.638396 20 H 3.500595 4.379873 5.020362 4.281568 2.778118 21 N 2.535554 2.741296 4.627169 5.271421 5.014328 22 O 3.605401 3.942273 5.638143 5.878117 5.060031 23 O 2.736820 2.447761 4.730730 5.888583 6.044108 24 H 2.052674 2.571622 3.912942 4.380926 4.298833 11 12 13 14 15 11 O 0.000000 12 O 2.268211 0.000000 13 C 2.726091 1.461050 0.000000 14 C 4.200815 2.397401 1.514354 0.000000 15 H 4.836938 3.350954 2.139539 1.094601 0.000000 16 H 4.618970 2.660240 2.163438 1.094329 1.775007 17 H 4.615362 2.660971 2.163307 1.094319 1.774986 18 H 2.676921 2.076485 1.093111 2.180157 2.518004 19 H 2.683036 2.075936 1.093072 2.180165 2.517693 20 H 3.984483 2.443162 3.804159 4.107465 5.200636 21 N 6.073432 5.082737 6.485567 6.777651 7.866190 22 O 6.209978 4.815408 6.103645 6.144147 7.211711 23 O 7.026369 6.234501 7.652051 7.985357 9.072016 24 H 5.276582 4.550922 5.971961 6.457178 7.532419 16 17 18 19 20 16 H 0.000000 17 H 1.780077 0.000000 18 H 3.087350 2.523897 0.000000 19 H 2.524441 3.087250 1.775200 0.000000 20 H 3.954235 3.913059 4.374988 4.412433 0.000000 21 N 6.604899 6.400727 6.905457 7.095337 2.742655 22 O 5.950645 5.649322 6.555812 6.817224 2.448145 23 O 7.821609 7.586895 8.024319 8.246725 3.944061 24 H 6.111808 6.421965 6.580217 6.279438 2.567026 21 22 23 24 21 N 0.000000 22 O 1.217171 0.000000 23 O 1.217104 2.181846 0.000000 24 H 2.085440 2.775886 2.773864 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 -1.913254 -0.138690 0.448378 2 6 0 -0.458452 -0.245922 0.238382 3 6 0 0.281888 0.891570 0.055824 4 6 0 -0.379316 2.139085 -0.067230 5 6 0 -1.780503 2.274690 -0.001251 6 6 0 -2.556989 1.162219 0.184243 7 1 0 -3.639749 1.208480 0.204561 8 1 0 -2.233496 3.249665 -0.135362 9 1 0 0.237558 3.014433 -0.249607 10 6 0 1.782447 0.872655 -0.077300 11 8 0 2.426031 1.882240 -0.281563 12 8 0 2.270548 -0.355425 0.055273 13 6 0 3.719133 -0.507357 -0.059560 14 6 0 4.034290 -1.978088 0.116202 15 1 0 5.116004 -2.125143 0.036067 16 1 0 3.709626 -2.334702 1.098534 17 1 0 3.546337 -2.579315 -0.657079 18 1 0 4.019981 -0.130072 -1.040395 19 1 0 4.183629 0.114253 0.710279 20 1 0 0.000233 -1.225806 0.294340 21 7 0 -2.710986 -1.352664 -0.099812 22 8 0 -2.085200 -2.385292 -0.253359 23 8 0 -3.900316 -1.175073 -0.287690 24 1 0 -2.027187 -0.275718 1.549936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1189865 0.3944059 0.2962435 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 865.1232595803 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= 5.60D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556311/Gau-20995.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000038 -0.000264 Ang= 0.03 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= 12084147. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 4.21D-15 for 1997 1966. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1521 252. Error on total polarization charges = 0.00554 SCF Done: E(RB3LYP) = -704.303579715 A.U. after 11 cycles NFock= 11 Conv=0.71D-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 -0.000046347 -0.000414577 0.000121219 2 6 0.000126754 0.000006079 -0.000167105 3 6 -0.000170411 0.000086250 -0.000460417 4 6 0.000075984 -0.000039206 -0.000081652 5 6 -0.000087364 0.000053831 0.000059862 6 6 0.000095524 0.000093575 0.000104900 7 1 -0.000050425 -0.000043665 0.000003274 8 1 -0.000035265 -0.000001882 -0.000032234 9 1 -0.000057502 0.000020628 0.000011180 10 6 0.000029301 -0.000232442 0.000835476 11 8 -0.000273036 0.000086062 -0.000200494 12 8 0.000318336 0.000059816 -0.000700294 13 6 -0.000159694 -0.000001528 0.000674671 14 6 0.000161007 -0.000017219 -0.000197630 15 1 0.000025681 0.000000105 0.000041505 16 1 0.000013874 0.000001747 0.000037057 17 1 0.000009117 0.000003288 0.000029681 18 1 0.000014450 -0.000005021 -0.000070556 19 1 0.000010990 -0.000006767 -0.000060394 20 1 -0.000016700 -0.000027445 0.000034683 21 7 -0.000228641 0.000274216 -0.000051402 22 8 0.000201534 -0.000038616 -0.000212311 23 8 -0.000092255 -0.000024260 0.000238457 24 1 0.000135088 0.000167033 0.000042523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835476 RMS 0.000201127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000429100 RMS 0.000095220 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 1 3 2 4 5 6 7 DE= -1.68D-04 DEPred=-1.70D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.5531D-01 3.3129D-01 Trust test= 9.87D-01 RLast= 1.10D-01 DXMaxT set to 2.55D-01 ITU= 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00230 0.00558 0.00600 0.00686 0.00746 Eigenvalues --- 0.01576 0.01669 0.01755 0.01884 0.02027 Eigenvalues --- 0.02100 0.02232 0.02693 0.02997 0.05370 Eigenvalues --- 0.05472 0.05653 0.05831 0.05905 0.06265 Eigenvalues --- 0.06844 0.07348 0.11114 0.13537 0.15688 Eigenvalues --- 0.15925 0.15960 0.15993 0.16000 0.16001 Eigenvalues --- 0.16014 0.18651 0.19331 0.21210 0.21957 Eigenvalues --- 0.21981 0.23477 0.24400 0.24988 0.25003 Eigenvalues --- 0.25005 0.25277 0.27688 0.31030 0.32154 Eigenvalues --- 0.33052 0.33999 0.34283 0.34337 0.34341 Eigenvalues --- 0.34423 0.34484 0.34493 0.34795 0.35188 Eigenvalues --- 0.35342 0.35384 0.36577 0.41510 0.43121 Eigenvalues --- 0.48108 0.51895 0.61568 0.98200 0.99426 Eigenvalues --- 1.02160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-9.98444296D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32022 -0.04261 -0.01549 -0.26211 Iteration 1 RMS(Cart)= 0.00669290 RMS(Int)= 0.00002395 Iteration 2 RMS(Cart)= 0.00002773 RMS(Int)= 0.00001260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78505 -0.00019 0.00087 -0.00129 -0.00041 2.78464 R2 2.78792 -0.00005 0.00074 -0.00076 -0.00001 2.78792 R3 2.93402 0.00000 -0.00510 0.00217 -0.00293 2.93110 R4 2.10871 0.00011 0.00099 -0.00011 0.00088 2.10959 R5 2.58783 -0.00012 0.00057 -0.00067 -0.00010 2.58773 R6 2.04728 0.00003 0.00014 0.00001 0.00015 2.04743 R7 2.67823 -0.00003 -0.00024 0.00012 -0.00013 2.67811 R8 2.84701 0.00037 0.00029 0.00101 0.00130 2.84831 R9 2.66315 -0.00010 0.00024 -0.00037 -0.00014 2.66301 R10 2.05279 -0.00004 0.00026 -0.00029 -0.00003 2.05277 R11 2.58757 -0.00009 0.00026 -0.00034 -0.00009 2.58748 R12 2.04734 -0.00001 0.00023 -0.00020 0.00003 2.04737 R13 2.04835 0.00000 0.00016 -0.00008 0.00008 2.04843 R14 2.29521 -0.00034 -0.00049 -0.00005 -0.00055 2.29466 R15 2.50985 -0.00040 0.00025 -0.00086 -0.00060 2.50925 R16 2.76098 0.00043 -0.00043 0.00156 0.00114 2.76212 R17 2.86171 -0.00019 0.00031 -0.00084 -0.00053 2.86118 R18 2.06568 -0.00003 0.00015 -0.00020 -0.00005 2.06563 R19 2.06561 -0.00001 0.00017 -0.00016 0.00001 2.06562 R20 2.06850 0.00004 -0.00011 0.00020 0.00008 2.06858 R21 2.06798 -0.00001 0.00001 -0.00005 -0.00003 2.06795 R22 2.06796 -0.00001 0.00002 -0.00005 -0.00003 2.06793 R23 2.30012 -0.00029 0.00030 -0.00035 -0.00005 2.30007 R24 2.29999 -0.00022 0.00034 -0.00030 0.00004 2.30003 A1 2.05937 -0.00002 -0.00065 0.00046 -0.00024 2.05914 A2 1.98229 -0.00001 0.00266 -0.00078 0.00184 1.98413 A3 1.80545 -0.00002 -0.00373 0.00079 -0.00298 1.80247 A4 1.98456 0.00008 0.00245 -0.00018 0.00224 1.98679 A5 1.81365 -0.00007 -0.00386 0.00034 -0.00356 1.81008 A6 1.77222 0.00002 0.00196 -0.00051 0.00149 1.77371 A7 2.08543 0.00002 0.00009 -0.00049 -0.00038 2.08505 A8 2.06733 0.00001 -0.00027 0.00044 0.00016 2.06749 A9 2.12855 -0.00003 0.00015 -0.00008 0.00007 2.12862 A10 2.08347 0.00003 -0.00001 0.00018 0.00017 2.08363 A11 2.14101 -0.00000 0.00064 -0.00050 0.00013 2.14115 A12 2.05788 -0.00003 -0.00064 0.00037 -0.00027 2.05761 A13 2.14658 -0.00005 -0.00007 -0.00018 -0.00026 2.14632 A14 2.04760 -0.00002 -0.00049 0.00013 -0.00035 2.04725 A15 2.08855 0.00007 0.00055 0.00006 0.00062 2.08917 A16 2.08516 -0.00001 0.00029 -0.00024 0.00005 2.08521 A17 2.09038 0.00004 -0.00006 0.00036 0.00030 2.09068 A18 2.10691 -0.00003 -0.00024 -0.00009 -0.00034 2.10657 A19 2.08659 0.00003 -0.00014 -0.00021 -0.00034 2.08625 A20 2.06025 -0.00005 -0.00046 0.00011 -0.00036 2.05989 A21 2.13450 0.00002 0.00057 0.00002 0.00058 2.13509 A22 2.13199 0.00001 -0.00098 0.00065 -0.00034 2.13165 A23 1.94854 -0.00010 0.00020 -0.00071 -0.00052 1.94802 A24 2.20266 0.00009 0.00081 0.00005 0.00086 2.20351 A25 2.04056 -0.00009 -0.00013 -0.00021 -0.00034 2.04021 A26 1.87361 -0.00001 0.00052 -0.00050 0.00002 1.87363 A27 1.88337 -0.00003 0.00029 -0.00065 -0.00036 1.88301 A28 1.88266 -0.00003 0.00028 -0.00079 -0.00051 1.88214 A29 1.96283 0.00004 -0.00020 0.00056 0.00037 1.96320 A30 1.96289 0.00003 -0.00009 0.00043 0.00033 1.96322 A31 1.89517 0.00000 -0.00074 0.00082 0.00008 1.89525 A32 1.90460 -0.00003 -0.00014 -0.00024 -0.00037 1.90423 A33 1.93792 0.00002 0.00019 0.00011 0.00031 1.93822 A34 1.93775 0.00001 0.00013 0.00007 0.00021 1.93795 A35 1.89138 -0.00001 -0.00011 -0.00009 -0.00019 1.89119 A36 1.89136 -0.00000 -0.00011 -0.00005 -0.00016 1.89120 A37 1.89968 0.00000 0.00002 0.00018 0.00020 1.89988 A38 2.03054 0.00007 -0.00013 0.00032 0.00019 2.03074 A39 2.02917 0.00008 -0.00014 0.00032 0.00018 2.02935 A40 2.22272 -0.00014 0.00028 -0.00058 -0.00031 2.22241 D1 0.21183 -0.00000 0.00270 0.00261 0.00533 0.21716 D2 -2.99415 -0.00003 0.00234 0.00038 0.00274 -2.99142 D3 2.59917 0.00010 0.00914 0.00189 0.01104 2.61021 D4 -0.60682 0.00007 0.00879 -0.00034 0.00845 -0.59837 D5 -1.77822 0.00011 0.01050 0.00141 0.01189 -1.76633 D6 1.29898 0.00008 0.01015 -0.00082 0.00930 1.30828 D7 -0.20866 -0.00000 -0.00270 -0.00250 -0.00521 -0.21388 D8 2.99660 0.00001 -0.00216 -0.00117 -0.00335 2.99325 D9 -2.59506 -0.00007 -0.00924 -0.00153 -0.01077 -2.60584 D10 0.61020 -0.00005 -0.00870 -0.00020 -0.00891 0.60129 D11 1.77689 -0.00009 -0.01045 -0.00104 -0.01147 1.76542 D12 -1.30104 -0.00008 -0.00991 0.00028 -0.00961 -1.31064 D13 0.37362 -0.00007 -0.00333 0.00321 -0.00014 0.37348 D14 -2.80660 0.00003 -0.00323 0.00480 0.00154 -2.80506 D15 2.79391 -0.00002 0.00139 0.00283 0.00425 2.79816 D16 -0.38631 0.00008 0.00149 0.00441 0.00593 -0.38038 D17 -1.55265 -0.00005 -0.00107 0.00287 0.00180 -1.55085 D18 1.55031 0.00005 -0.00098 0.00446 0.00348 1.55379 D19 -0.11405 0.00000 -0.00095 -0.00114 -0.00210 -0.11615 D20 3.07203 -0.00002 -0.00040 -0.00240 -0.00281 3.06922 D21 3.09428 0.00003 -0.00057 0.00115 0.00058 3.09486 D22 -0.00283 0.00001 -0.00002 -0.00011 -0.00013 -0.00296 D23 0.00815 -0.00000 -0.00097 -0.00047 -0.00144 0.00671 D24 -3.10111 -0.00002 -0.00092 -0.00069 -0.00161 -3.10273 D25 3.10738 0.00001 -0.00146 0.00071 -0.00076 3.10662 D26 -0.00189 -0.00001 -0.00141 0.00049 -0.00093 -0.00282 D27 3.09971 0.00008 0.00336 0.00022 0.00358 3.10329 D28 -0.04122 -0.00005 0.00152 -0.00024 0.00127 -0.03995 D29 0.00198 0.00006 0.00389 -0.00102 0.00287 0.00485 D30 -3.13895 -0.00007 0.00204 -0.00148 0.00056 -3.13839 D31 -0.00481 0.00000 0.00094 0.00063 0.00157 -0.00324 D32 -3.10566 -0.00001 0.00134 -0.00000 0.00135 -3.10431 D33 3.10373 0.00002 0.00087 0.00086 0.00173 3.10546 D34 0.00288 0.00001 0.00128 0.00022 0.00150 0.00439 D35 0.10758 0.00000 0.00099 0.00084 0.00184 0.10943 D36 -3.10049 -0.00001 0.00039 -0.00054 -0.00014 -3.10064 D37 -3.07515 0.00001 0.00059 0.00149 0.00208 -3.07307 D38 -0.00004 -0.00000 -0.00001 0.00011 0.00010 0.00006 D39 3.13739 0.00007 0.00116 0.00030 0.00147 3.13885 D40 -0.00352 -0.00006 -0.00076 -0.00019 -0.00096 -0.00447 D41 -3.13582 0.00002 0.00143 0.00240 0.00383 -3.13199 D42 -1.01626 0.00004 0.00166 0.00242 0.00408 -1.01218 D43 1.02815 0.00000 0.00109 0.00262 0.00371 1.03186 D44 -3.14071 0.00000 0.00015 0.00023 0.00038 -3.14033 D45 -1.05702 -0.00001 0.00005 0.00004 0.00009 -1.05693 D46 1.05891 0.00002 0.00029 0.00040 0.00069 1.05960 D47 1.07355 0.00003 -0.00043 0.00102 0.00059 1.07414 D48 -3.12594 0.00001 -0.00053 0.00083 0.00030 -3.12564 D49 -1.01001 0.00004 -0.00029 0.00119 0.00090 -1.00911 D50 -1.07263 -0.00003 0.00077 -0.00081 -0.00004 -1.07268 D51 1.01106 -0.00004 0.00067 -0.00100 -0.00034 1.01072 D52 3.12699 -0.00001 0.00091 -0.00065 0.00027 3.12726 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.028252 0.001800 NO RMS Displacement 0.006692 0.001200 NO Predicted change in Energy=-4.907325D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000104 -0.038895 0.020888 2 6 0 0.007679 -0.053264 1.494367 3 6 0 1.202721 -0.017295 2.162015 4 6 0 2.411936 -0.110098 1.428787 5 6 0 2.450534 -0.231652 0.025365 6 6 0 1.277675 -0.267271 -0.680283 7 1 0 1.252126 -0.396927 -1.756178 8 1 0 3.403403 -0.333748 -0.480021 9 1 0 3.338852 -0.115422 1.995174 10 6 0 1.293480 0.062811 3.664404 11 8 0 2.358023 0.054854 4.248500 12 8 0 0.091662 0.141596 4.223490 13 6 0 0.044946 0.221136 5.682227 14 6 0 -1.413222 0.288114 6.084314 15 1 0 -1.481608 0.349940 7.175071 16 1 0 -1.898378 1.171495 5.657957 17 1 0 -1.952871 -0.605186 5.755233 18 1 0 0.548906 -0.662194 6.082964 19 1 0 0.603903 1.109602 5.987205 20 1 0 -0.941643 -0.028494 2.015947 21 7 0 -1.201531 -0.795797 -0.603202 22 8 0 -2.172896 -0.951974 0.113387 23 8 0 -1.081225 -1.131215 -1.766994 24 1 0 -0.250392 1.021160 -0.223791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473570 0.000000 3 C 2.455948 1.369370 0.000000 4 C 2.793776 2.405822 1.417192 0.000000 5 C 2.458211 2.856104 2.483598 1.409205 0.000000 6 C 1.475301 2.527408 2.854253 2.399881 1.369236 7 H 2.203232 3.497541 3.936851 3.401681 2.153461 8 H 3.452783 3.937997 3.453041 2.162539 1.083420 9 H 3.879728 3.369182 2.144883 1.086277 2.163970 10 C 3.867676 2.525039 1.507259 2.505758 3.829894 11 O 4.841720 3.622300 2.386074 2.825048 4.233853 12 O 4.207477 2.737360 2.347207 3.641069 4.829891 13 C 5.667487 4.197006 3.713380 4.878946 6.163762 14 C 6.234499 4.816961 4.724497 6.038571 7.204834 15 H 7.316309 5.886505 5.698352 6.956371 8.180359 16 H 6.070011 4.740102 4.821997 6.173100 7.253134 17 H 6.084135 4.722643 4.818153 6.165613 7.236082 18 H 6.118715 4.660359 4.027060 5.043516 6.363651 19 H 6.105801 4.679032 4.032439 5.053298 6.383772 20 H 2.206097 1.083453 2.149362 3.405569 3.938344 21 N 1.551070 2.532457 3.746054 4.201941 3.748458 22 O 2.358664 2.733074 4.057745 4.843523 4.680034 23 O 2.357649 3.603355 4.679138 4.843332 4.061415 24 H 1.116346 2.042805 2.980267 3.331478 2.987745 6 7 8 9 10 6 C 0.000000 7 H 1.083980 0.000000 8 H 2.136175 2.502111 0.000000 9 H 3.380766 4.301896 2.485643 0.000000 10 C 4.357237 5.440200 4.667472 2.646062 0.000000 11 O 5.056067 6.122358 4.858265 2.463432 1.214282 12 O 5.061698 6.114991 5.772053 3.946606 1.327837 13 C 6.499208 7.561029 7.039917 4.955548 2.378133 14 C 7.301312 8.309433 8.165604 6.282207 3.637714 15 H 8.348723 9.370076 9.106656 7.091173 4.484232 16 H 7.233992 8.207010 8.249207 6.519258 3.923187 17 H 7.208778 8.169251 8.224460 6.510011 3.918747 18 H 6.813852 7.875089 7.164412 4.979236 2.632385 19 H 6.841429 7.915163 7.193432 4.991688 2.639449 20 H 3.500291 4.379188 5.020205 4.281428 2.778763 21 N 2.536088 2.740235 4.629696 5.275372 5.017445 22 O 3.606268 3.941336 5.641760 5.883903 5.065104 23 O 2.737106 2.446186 4.733302 5.892608 6.046901 24 H 2.050226 2.572303 3.905336 4.370160 4.291857 11 12 13 14 15 11 O 0.000000 12 O 2.268158 0.000000 13 C 2.726454 1.461651 0.000000 14 C 4.200823 2.397668 1.514072 0.000000 15 H 4.836802 3.351181 2.139051 1.094646 0.000000 16 H 4.620650 2.660572 2.163395 1.094311 1.774904 17 H 4.614076 2.661585 2.163194 1.094304 1.774907 18 H 2.674382 2.076726 1.093086 2.180145 2.517955 19 H 2.685614 2.076082 1.093077 2.180153 2.517433 20 H 3.984850 2.443337 3.804903 4.107827 5.201090 21 N 6.077256 5.084094 6.488026 6.778093 7.867190 22 O 6.216276 4.818409 6.107945 6.145478 7.213892 23 O 7.030032 6.235512 7.654281 7.985472 9.072742 24 H 5.266778 4.546310 5.967270 6.456138 7.530576 16 17 18 19 20 16 H 0.000000 17 H 1.780176 0.000000 18 H 3.087433 2.523795 0.000000 19 H 2.524608 3.087297 1.775234 0.000000 20 H 3.952158 3.916302 4.377663 4.410767 0.000000 21 N 6.599844 6.405508 6.912792 7.093913 2.741576 22 O 5.943630 5.656775 6.567193 6.816337 2.447148 23 O 7.816656 7.590808 8.031136 8.245515 3.942857 24 H 6.110107 6.425897 6.576299 6.270096 2.568272 21 22 23 24 21 N 0.000000 22 O 1.217144 0.000000 23 O 1.217124 2.181675 0.000000 24 H 2.085653 2.775422 2.775694 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 -1.913466 -0.137185 0.442004 2 6 0 -0.458996 -0.245629 0.231849 3 6 0 0.282553 0.891789 0.054196 4 6 0 -0.377197 2.140246 -0.066301 5 6 0 -1.778435 2.276409 -0.004243 6 6 0 -2.556058 1.164001 0.176475 7 1 0 -3.638913 1.210214 0.193855 8 1 0 -2.230823 3.251821 -0.137337 9 1 0 0.241295 3.015543 -0.243271 10 6 0 1.784111 0.872378 -0.075323 11 8 0 2.428580 1.882635 -0.271590 12 8 0 2.270307 -0.356496 0.053654 13 6 0 3.719816 -0.508998 -0.056298 14 6 0 4.032753 -1.981173 0.108579 15 1 0 5.114787 -2.128186 0.032170 16 1 0 3.703590 -2.345913 1.086400 17 1 0 3.548197 -2.575593 -0.672045 18 1 0 4.024878 -0.123595 -1.032638 19 1 0 4.181120 0.106005 0.720738 20 1 0 -0.001171 -1.226094 0.286210 21 7 0 -2.713021 -1.352511 -0.096058 22 8 0 -2.089179 -2.387160 -0.243586 23 8 0 -3.902077 -1.174152 -0.285067 24 1 0 -2.023350 -0.266275 1.545402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1186094 0.3943447 0.2960416 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 865.0924204410 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= 5.61D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556311/Gau-20995.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000034 0.000008 0.000296 Ang= -0.03 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= 12132363. Iteration 1 A*A^-1 deviation from unit magnitude is 1.34D-14 for 2007. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 1965 154. Iteration 1 A^-1*A deviation from unit magnitude is 1.34D-14 for 2007. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1412 677. Error on total polarization charges = 0.00554 SCF Done: E(RB3LYP) = -704.303583210 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 0.000248819 -0.000023001 0.000174713 2 6 -0.000086211 0.000087266 -0.000054618 3 6 0.000002024 -0.000032027 -0.000170855 4 6 0.000014606 -0.000008742 -0.000019562 5 6 0.000028447 0.000002482 0.000066113 6 6 -0.000109175 0.000053934 -0.000046739 7 1 -0.000000358 0.000000397 0.000022200 8 1 -0.000032024 -0.000014871 -0.000006384 9 1 -0.000021898 -0.000008728 -0.000033254 10 6 -0.000190150 0.000001738 0.000075627 11 8 0.000042400 -0.000019969 0.000080863 12 8 0.000168619 0.000000592 -0.000282306 13 6 -0.000031040 -0.000030146 0.000384119 14 6 0.000076029 -0.000009239 -0.000073750 15 1 0.000009033 -0.000000428 0.000026631 16 1 0.000019633 0.000002101 0.000014688 17 1 0.000010866 0.000002771 0.000008955 18 1 -0.000010171 -0.000001174 -0.000049721 19 1 -0.000007874 -0.000007413 -0.000046875 20 1 0.000017760 -0.000018032 -0.000002931 21 7 -0.000062632 -0.000008354 -0.000001322 22 8 0.000021846 0.000003208 -0.000105075 23 8 -0.000116642 -0.000004011 0.000046166 24 1 0.000008093 0.000031646 -0.000006682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384119 RMS 0.000085516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238848 RMS 0.000044069 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 1 2 4 5 6 7 8 DE= -3.50D-06 DEPred=-4.91D-06 R= 7.12D-01 TightC=F SS= 1.41D+00 RLast= 3.38D-02 DXNew= 4.2937D-01 1.0151D-01 Trust test= 7.12D-01 RLast= 3.38D-02 DXMaxT set to 2.55D-01 ITU= 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00229 0.00546 0.00600 0.00642 0.00759 Eigenvalues --- 0.01584 0.01668 0.01782 0.01881 0.02029 Eigenvalues --- 0.02113 0.02234 0.02695 0.02957 0.05344 Eigenvalues --- 0.05391 0.05654 0.05818 0.05907 0.06557 Eigenvalues --- 0.06830 0.07320 0.11065 0.13538 0.15682 Eigenvalues --- 0.15945 0.15956 0.16000 0.16001 0.16003 Eigenvalues --- 0.16016 0.18310 0.19362 0.21671 0.21957 Eigenvalues --- 0.21980 0.23406 0.24512 0.24990 0.25003 Eigenvalues --- 0.25076 0.25335 0.27622 0.31023 0.32146 Eigenvalues --- 0.33050 0.33552 0.34090 0.34305 0.34337 Eigenvalues --- 0.34341 0.34483 0.34513 0.34790 0.35166 Eigenvalues --- 0.35343 0.35390 0.36335 0.41471 0.43110 Eigenvalues --- 0.48133 0.51917 0.60528 0.98921 0.99498 Eigenvalues --- 1.01801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-9.84435979D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08612 0.06187 -0.05754 -0.07342 -0.01703 Iteration 1 RMS(Cart)= 0.00137476 RMS(Int)= 0.00000404 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78464 -0.00010 -0.00003 -0.00028 -0.00031 2.78434 R2 2.78792 -0.00008 0.00002 -0.00025 -0.00023 2.78768 R3 2.93110 0.00015 0.00085 -0.00021 0.00064 2.93174 R4 2.10959 0.00002 0.00012 -0.00004 0.00009 2.10968 R5 2.58773 -0.00001 0.00008 -0.00009 -0.00000 2.58773 R6 2.04743 -0.00002 0.00012 -0.00014 -0.00002 2.04741 R7 2.67811 -0.00001 -0.00003 0.00001 -0.00002 2.67809 R8 2.84831 0.00012 0.00060 -0.00010 0.00051 2.84881 R9 2.66301 -0.00006 0.00011 -0.00018 -0.00007 2.66294 R10 2.05277 -0.00003 0.00008 -0.00013 -0.00005 2.05271 R11 2.58748 0.00002 0.00001 0.00004 0.00005 2.58754 R12 2.04737 -0.00002 0.00008 -0.00011 -0.00003 2.04733 R13 2.04843 -0.00002 0.00009 -0.00013 -0.00003 2.04839 R14 2.29466 0.00007 -0.00028 0.00027 -0.00001 2.29465 R15 2.50925 -0.00016 -0.00023 -0.00010 -0.00033 2.50891 R16 2.76212 0.00024 0.00070 0.00018 0.00088 2.76300 R17 2.86118 -0.00008 -0.00016 -0.00014 -0.00030 2.86088 R18 2.06563 -0.00003 -0.00000 -0.00010 -0.00010 2.06553 R19 2.06562 -0.00002 0.00001 -0.00007 -0.00006 2.06555 R20 2.06858 0.00002 0.00001 0.00005 0.00007 2.06865 R21 2.06795 -0.00001 -0.00001 -0.00001 -0.00002 2.06793 R22 2.06793 -0.00001 -0.00001 -0.00001 -0.00002 2.06792 R23 2.30007 -0.00009 -0.00022 0.00009 -0.00013 2.29994 R24 2.30003 -0.00005 -0.00020 0.00012 -0.00008 2.29995 A1 2.05914 0.00005 -0.00015 0.00045 0.00029 2.05942 A2 1.98413 -0.00005 0.00029 -0.00032 -0.00004 1.98410 A3 1.80247 -0.00000 0.00002 -0.00015 -0.00014 1.80233 A4 1.98679 0.00001 0.00029 -0.00003 0.00026 1.98705 A5 1.81008 -0.00002 -0.00025 -0.00011 -0.00037 1.80971 A6 1.77371 0.00001 -0.00033 0.00013 -0.00020 1.77352 A7 2.08505 -0.00003 0.00012 -0.00028 -0.00016 2.08489 A8 2.06749 0.00002 0.00005 0.00012 0.00016 2.06766 A9 2.12862 0.00001 -0.00015 0.00020 0.00006 2.12868 A10 2.08363 0.00002 0.00000 0.00008 0.00009 2.08372 A11 2.14115 -0.00003 0.00033 -0.00038 -0.00005 2.14110 A12 2.05761 0.00001 -0.00034 0.00029 -0.00005 2.05756 A13 2.14632 -0.00001 -0.00009 0.00004 -0.00005 2.14628 A14 2.04725 0.00002 -0.00031 0.00031 -0.00000 2.04725 A15 2.08917 -0.00000 0.00039 -0.00035 0.00004 2.08921 A16 2.08521 -0.00000 0.00002 -0.00002 -0.00000 2.08521 A17 2.09068 0.00001 0.00006 0.00003 0.00009 2.09076 A18 2.10657 -0.00001 -0.00008 -0.00001 -0.00009 2.10648 A19 2.08625 -0.00002 0.00008 -0.00021 -0.00013 2.08612 A20 2.05989 0.00002 -0.00019 0.00029 0.00009 2.05999 A21 2.13509 -0.00000 0.00012 -0.00007 0.00005 2.13514 A22 2.13165 0.00006 -0.00049 0.00054 0.00003 2.13168 A23 1.94802 0.00002 -0.00013 0.00016 0.00001 1.94803 A24 2.20351 -0.00007 0.00068 -0.00070 -0.00003 2.20348 A25 2.04021 -0.00002 -0.00021 0.00011 -0.00009 2.04012 A26 1.87363 -0.00002 0.00010 -0.00025 -0.00015 1.87348 A27 1.88301 -0.00001 -0.00024 -0.00004 -0.00029 1.88273 A28 1.88214 -0.00002 -0.00026 -0.00016 -0.00042 1.88172 A29 1.96320 0.00002 0.00021 0.00006 0.00028 1.96347 A30 1.96322 0.00001 0.00022 -0.00004 0.00018 1.96340 A31 1.89525 0.00001 -0.00006 0.00040 0.00034 1.89559 A32 1.90423 0.00000 -0.00016 0.00014 -0.00002 1.90420 A33 1.93822 -0.00000 0.00017 -0.00013 0.00004 1.93826 A34 1.93795 -0.00000 0.00015 -0.00011 0.00004 1.93799 A35 1.89119 -0.00000 -0.00014 0.00005 -0.00009 1.89110 A36 1.89120 -0.00000 -0.00013 0.00008 -0.00006 1.89115 A37 1.89988 0.00001 0.00010 -0.00001 0.00008 1.89996 A38 2.03074 0.00003 -0.00030 0.00028 -0.00002 2.03072 A39 2.02935 0.00010 -0.00031 0.00057 0.00027 2.02961 A40 2.22241 -0.00014 0.00064 -0.00088 -0.00024 2.22217 D1 0.21716 -0.00001 0.00004 -0.00037 -0.00032 0.21683 D2 -2.99142 0.00001 0.00037 0.00033 0.00070 -2.99072 D3 2.61021 0.00001 0.00068 -0.00027 0.00041 2.61062 D4 -0.59837 0.00003 0.00101 0.00042 0.00144 -0.59693 D5 -1.76633 -0.00001 0.00043 -0.00034 0.00009 -1.76624 D6 1.30828 0.00001 0.00076 0.00035 0.00111 1.30939 D7 -0.21388 0.00000 -0.00020 0.00020 -0.00000 -0.21388 D8 2.99325 -0.00001 -0.00045 0.00015 -0.00030 2.99295 D9 -2.60584 0.00001 -0.00084 0.00023 -0.00062 -2.60645 D10 0.60129 -0.00000 -0.00109 0.00017 -0.00092 0.60037 D11 1.76542 0.00001 -0.00045 0.00016 -0.00029 1.76513 D12 -1.31064 0.00000 -0.00069 0.00010 -0.00059 -1.31123 D13 0.37348 -0.00001 -0.00001 0.00026 0.00025 0.37373 D14 -2.80506 -0.00002 0.00077 -0.00038 0.00039 -2.80467 D15 2.79816 0.00002 0.00040 0.00056 0.00097 2.79913 D16 -0.38038 0.00002 0.00118 -0.00008 0.00111 -0.37927 D17 -1.55085 0.00000 0.00004 0.00049 0.00053 -1.55032 D18 1.55379 -0.00000 0.00082 -0.00015 0.00067 1.55446 D19 -0.11615 0.00002 0.00020 0.00038 0.00058 -0.11557 D20 3.06922 0.00002 0.00037 0.00049 0.00086 3.07008 D21 3.09486 -0.00000 -0.00015 -0.00034 -0.00049 3.09437 D22 -0.00296 0.00000 0.00002 -0.00022 -0.00020 -0.00316 D23 0.00671 -0.00001 -0.00033 -0.00016 -0.00049 0.00622 D24 -3.10273 -0.00000 -0.00023 -0.00007 -0.00030 -3.10303 D25 3.10662 -0.00001 -0.00048 -0.00028 -0.00076 3.10585 D26 -0.00282 -0.00001 -0.00038 -0.00019 -0.00058 -0.00339 D27 3.10329 -0.00001 0.00057 -0.00029 0.00028 3.10357 D28 -0.03995 0.00001 0.00051 -0.00013 0.00038 -0.03957 D29 0.00485 -0.00001 0.00073 -0.00017 0.00056 0.00541 D30 -3.13839 0.00001 0.00067 -0.00001 0.00066 -3.13773 D31 -0.00324 -0.00000 0.00017 -0.00000 0.00017 -0.00307 D32 -3.10431 0.00001 0.00030 0.00012 0.00042 -3.10389 D33 3.10546 -0.00000 0.00005 -0.00008 -0.00003 3.10543 D34 0.00439 0.00000 0.00019 0.00004 0.00022 0.00461 D35 0.10943 0.00000 0.00011 -0.00007 0.00005 0.10947 D36 -3.10064 0.00001 0.00036 0.00000 0.00036 -3.10028 D37 -3.07307 -0.00001 -0.00002 -0.00018 -0.00020 -3.07327 D38 0.00006 0.00000 0.00022 -0.00011 0.00011 0.00017 D39 3.13885 -0.00002 -0.00008 -0.00034 -0.00042 3.13843 D40 -0.00447 -0.00000 -0.00014 -0.00017 -0.00031 -0.00478 D41 -3.13199 0.00001 0.00066 0.00091 0.00157 -3.13042 D42 -1.01218 0.00001 0.00084 0.00082 0.00166 -1.01053 D43 1.03186 0.00001 0.00050 0.00118 0.00168 1.03354 D44 -3.14033 0.00001 0.00003 0.00016 0.00019 -3.14014 D45 -1.05693 0.00000 -0.00013 0.00023 0.00010 -1.05683 D46 1.05960 0.00001 0.00021 0.00005 0.00025 1.05986 D47 1.07414 0.00002 0.00014 0.00033 0.00048 1.07462 D48 -3.12564 0.00002 -0.00003 0.00041 0.00038 -3.12526 D49 -1.00911 0.00002 0.00032 0.00022 0.00054 -1.00857 D50 -1.07268 -0.00002 -0.00010 -0.00021 -0.00031 -1.07299 D51 1.01072 -0.00002 -0.00027 -0.00014 -0.00041 1.01031 D52 3.12726 -0.00002 0.00007 -0.00033 -0.00025 3.12700 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.005527 0.001800 NO RMS Displacement 0.001375 0.001200 NO Predicted change in Energy=-4.864245D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000339 -0.038772 0.020712 2 6 0 0.007747 -0.051922 1.494042 3 6 0 1.202757 -0.016349 2.161767 4 6 0 2.412034 -0.110013 1.428769 5 6 0 2.450714 -0.232631 0.025478 6 6 0 1.277879 -0.268279 -0.680265 7 1 0 1.252301 -0.399053 -1.756006 8 1 0 3.403514 -0.335746 -0.479795 9 1 0 3.338844 -0.115327 1.995276 10 6 0 1.293387 0.063862 3.664429 11 8 0 2.357849 0.055844 4.248661 12 8 0 0.091678 0.142663 4.223327 13 6 0 0.044925 0.221763 5.682552 14 6 0 -1.413217 0.286585 6.084491 15 1 0 -1.481751 0.348220 7.175284 16 1 0 -1.899630 1.169330 5.658275 17 1 0 -1.951561 -0.607475 5.755367 18 1 0 0.550247 -0.660987 6.082704 19 1 0 0.602643 1.111051 5.987283 20 1 0 -0.941620 -0.026939 2.015508 21 7 0 -1.202136 -0.794917 -0.603122 22 8 0 -2.173875 -0.949049 0.113287 23 8 0 -1.082126 -1.131960 -1.766431 24 1 0 -0.248966 1.021378 -0.224768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473408 0.000000 3 C 2.455694 1.369369 0.000000 4 C 2.793560 2.405874 1.417184 0.000000 5 C 2.458036 2.856120 2.483527 1.409169 0.000000 6 C 1.475178 2.527382 2.854166 2.399871 1.369265 7 H 2.203165 3.497460 3.936733 3.401664 2.153503 8 H 3.452579 3.937997 3.452998 2.162546 1.083403 9 H 3.879482 3.369193 2.144850 1.086248 2.163941 10 C 3.867710 2.525244 1.507527 2.505948 3.830049 11 O 4.841732 3.622502 2.386331 2.825285 4.234043 12 O 4.207522 2.737499 2.347298 3.641078 4.829889 13 C 5.668007 4.197606 3.713919 4.879339 6.164152 14 C 6.234855 4.817255 4.724706 6.038674 7.204942 15 H 7.316711 5.886869 5.698670 6.956578 8.180550 16 H 6.070544 4.740293 4.822468 6.173806 7.253922 17 H 6.084374 4.722967 4.817999 6.165053 7.235479 18 H 6.118603 4.660589 4.026794 5.042711 6.362802 19 H 6.106131 4.679276 4.033080 5.054201 6.384667 20 H 2.206045 1.083442 2.149385 3.405606 3.938331 21 N 1.551408 2.532579 3.746237 4.202368 3.748948 22 O 2.358894 2.733276 4.058059 4.844072 4.680575 23 O 2.358107 3.603469 4.679319 4.843845 4.062104 24 H 1.116392 2.042592 2.979921 3.330938 2.987211 6 7 8 9 10 6 C 0.000000 7 H 1.083962 0.000000 8 H 2.136133 2.502087 0.000000 9 H 3.380753 4.301892 2.485708 0.000000 10 C 4.357399 5.440321 4.667645 2.646143 0.000000 11 O 5.056255 6.122516 4.858504 2.463615 1.214277 12 O 5.061735 6.114975 5.772044 3.946499 1.327661 13 C 6.499674 7.561436 7.040273 4.955757 2.378321 14 C 7.301493 8.309542 8.165663 6.282141 3.637584 15 H 8.348969 9.370240 9.106803 7.091227 4.484235 16 H 7.234664 8.207682 8.250120 6.519932 3.923371 17 H 7.208447 8.168776 8.223619 6.509138 3.918215 18 H 6.813327 7.874444 7.163331 4.978060 2.631676 19 H 6.842127 7.915870 7.194526 4.992687 2.639960 20 H 3.500230 4.379049 5.020168 4.281424 2.778928 21 N 2.536488 2.740458 4.630125 5.275795 5.017681 22 O 3.606630 3.941501 5.642265 5.884475 5.065423 23 O 2.737759 2.446796 4.733957 5.893128 6.047090 24 H 2.049865 2.572181 3.904796 4.369562 4.292033 11 12 13 14 15 11 O 0.000000 12 O 2.267975 0.000000 13 C 2.726387 1.462115 0.000000 14 C 4.200530 2.397781 1.513914 0.000000 15 H 4.836645 3.351415 2.138921 1.094681 0.000000 16 H 4.620929 2.660531 2.163277 1.094302 1.774870 17 H 4.613152 2.661706 2.163075 1.094294 1.774892 18 H 2.673010 2.076878 1.093032 2.180158 2.518183 19 H 2.686450 2.076151 1.093043 2.180111 2.517529 20 H 3.985012 2.443550 3.805566 4.108203 5.201517 21 N 6.077589 5.084055 6.488335 6.777785 7.866928 22 O 6.216724 4.818402 6.108239 6.144972 7.213443 23 O 7.030337 6.235358 7.654421 7.984916 9.072206 24 H 5.266812 4.546837 5.968432 6.457721 7.532176 16 17 18 19 20 16 H 0.000000 17 H 1.780213 0.000000 18 H 3.087410 2.523699 0.000000 19 H 2.524483 3.087244 1.775378 0.000000 20 H 3.952037 3.917085 4.378330 4.410756 0.000000 21 N 6.599231 6.405245 6.912963 7.093897 2.741328 22 O 5.942191 5.656781 6.567935 6.815930 2.446873 23 O 7.816042 7.590024 8.030902 8.245583 3.942572 24 H 6.112019 6.427598 6.576724 6.270794 2.568574 21 22 23 24 21 N 0.000000 22 O 1.217077 0.000000 23 O 1.217082 2.181447 0.000000 24 H 2.085812 2.775273 2.776282 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 -1.913680 -0.136559 0.441696 2 6 0 -0.459217 -0.245317 0.232793 3 6 0 0.282431 0.892000 0.054920 4 6 0 -0.377121 2.140485 -0.066276 5 6 0 -1.778363 2.276706 -0.005278 6 6 0 -2.556161 1.164354 0.175247 7 1 0 -3.639019 1.210493 0.191509 8 1 0 -2.230718 3.251996 -0.139240 9 1 0 0.241547 3.015651 -0.243105 10 6 0 1.784263 0.872366 -0.074513 11 8 0 2.428926 1.882511 -0.270693 12 8 0 2.270197 -0.356437 0.054308 13 6 0 3.720113 -0.509140 -0.056155 14 6 0 4.032502 -1.981529 0.106391 15 1 0 5.114526 -2.128773 0.029788 16 1 0 3.703278 -2.347713 1.083641 17 1 0 3.547845 -2.574569 -0.675204 18 1 0 4.024800 -0.122158 -1.031927 19 1 0 4.181249 0.104579 0.721949 20 1 0 -0.001548 -1.225838 0.287237 21 7 0 -2.713025 -1.352734 -0.095734 22 8 0 -2.089172 -2.387569 -0.241337 23 8 0 -3.901837 -1.174749 -0.286356 24 1 0 -2.024294 -0.264761 1.545172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1183819 0.3943492 0.2960196 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 865.0710854575 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= 5.60D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556311/Gau-20995.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000008 0.000006 0.000012 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= 12132363. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1965 154. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1988 1964. Error on total polarization charges = 0.00554 SCF Done: E(RB3LYP) = -704.303583600 A.U. after 9 cycles NFock= 9 Conv=0.44D-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 0.000092045 0.000035229 0.000048957 2 6 -0.000043782 -0.000021310 0.000000297 3 6 0.000028821 -0.000010478 -0.000026063 4 6 -0.000013173 -0.000011770 -0.000004024 5 6 0.000016373 -0.000000786 0.000028139 6 6 -0.000081765 -0.000007475 -0.000019900 7 1 -0.000002143 0.000013951 0.000004942 8 1 -0.000016362 -0.000003928 -0.000006137 9 1 -0.000004537 -0.000014669 -0.000023594 10 6 -0.000133842 0.000012453 -0.000061052 11 8 0.000086248 -0.000026418 0.000058692 12 8 0.000043539 0.000002833 -0.000086258 13 6 0.000017351 -0.000022829 0.000133318 14 6 0.000022997 -0.000005430 -0.000017052 15 1 0.000011421 -0.000002732 0.000009473 16 1 0.000015787 0.000002266 0.000008148 17 1 0.000006404 0.000001972 0.000003493 18 1 -0.000001708 -0.000005658 -0.000024099 19 1 0.000002538 -0.000009533 -0.000017130 20 1 0.000008554 0.000013911 -0.000005957 21 7 -0.000001313 -0.000012687 0.000010520 22 8 -0.000023357 0.000022170 -0.000007572 23 8 -0.000024352 0.000027520 0.000001797 24 1 -0.000005745 0.000023398 -0.000008936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133842 RMS 0.000036022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101848 RMS 0.000016392 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 1 2 4 5 6 7 8 9 DE= -3.90D-07 DEPred=-4.86D-07 R= 8.01D-01 Trust test= 8.01D-01 RLast= 5.03D-03 DXMaxT set to 2.55D-01 ITU= 0 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00228 0.00551 0.00591 0.00608 0.00768 Eigenvalues --- 0.01588 0.01668 0.01874 0.01895 0.02036 Eigenvalues --- 0.02166 0.02241 0.02687 0.03042 0.04957 Eigenvalues --- 0.05377 0.05651 0.05830 0.05907 0.06469 Eigenvalues --- 0.06818 0.07522 0.11026 0.13536 0.15844 Eigenvalues --- 0.15943 0.15951 0.15984 0.16000 0.16002 Eigenvalues --- 0.16016 0.18204 0.19380 0.21376 0.21950 Eigenvalues --- 0.22024 0.23176 0.24575 0.24957 0.25011 Eigenvalues --- 0.25138 0.25479 0.27149 0.30729 0.31253 Eigenvalues --- 0.32306 0.33950 0.34105 0.34304 0.34338 Eigenvalues --- 0.34344 0.34483 0.34530 0.34856 0.35204 Eigenvalues --- 0.35354 0.35389 0.36107 0.41277 0.42856 Eigenvalues --- 0.48064 0.51886 0.59662 0.99408 0.99762 Eigenvalues --- 1.01822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.64652039D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29368 -0.22964 -0.11515 0.00910 0.00764 RFO-DIIS coefs: 0.03437 Iteration 1 RMS(Cart)= 0.00041463 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78434 -0.00004 -0.00023 0.00008 -0.00015 2.78419 R2 2.78768 -0.00005 -0.00017 -0.00002 -0.00018 2.78750 R3 2.93174 0.00002 0.00058 -0.00018 0.00040 2.93214 R4 2.10968 0.00002 -0.00005 0.00008 0.00003 2.10971 R5 2.58773 -0.00001 -0.00009 0.00008 -0.00001 2.58773 R6 2.04741 -0.00001 -0.00002 -0.00002 -0.00004 2.04737 R7 2.67809 -0.00001 0.00002 -0.00005 -0.00003 2.67806 R8 2.84881 -0.00001 0.00016 -0.00014 0.00003 2.84884 R9 2.66294 -0.00003 -0.00007 0.00001 -0.00006 2.66289 R10 2.05271 -0.00001 -0.00006 0.00002 -0.00003 2.05268 R11 2.58754 0.00001 -0.00002 0.00007 0.00004 2.58758 R12 2.04733 -0.00001 -0.00004 0.00002 -0.00002 2.04731 R13 2.04839 -0.00001 -0.00003 0.00001 -0.00003 2.04837 R14 2.29465 0.00010 0.00004 0.00007 0.00011 2.29476 R15 2.50891 -0.00005 -0.00016 0.00002 -0.00013 2.50878 R16 2.76300 0.00007 0.00034 0.00003 0.00037 2.76337 R17 2.86088 -0.00002 -0.00015 0.00005 -0.00011 2.86078 R18 2.06553 -0.00002 -0.00005 -0.00001 -0.00007 2.06547 R19 2.06555 -0.00001 -0.00004 0.00000 -0.00004 2.06551 R20 2.06865 0.00000 0.00004 -0.00002 0.00002 2.06867 R21 2.06793 -0.00000 -0.00001 0.00000 -0.00000 2.06793 R22 2.06792 -0.00000 -0.00001 0.00000 -0.00001 2.06791 R23 2.29994 0.00000 -0.00007 0.00003 -0.00003 2.29991 R24 2.29995 -0.00000 -0.00005 0.00001 -0.00004 2.29992 A1 2.05942 0.00003 0.00016 -0.00001 0.00016 2.05958 A2 1.98410 -0.00001 -0.00024 0.00007 -0.00017 1.98393 A3 1.80233 0.00000 0.00023 0.00003 0.00026 1.80259 A4 1.98705 -0.00001 -0.00010 -0.00005 -0.00015 1.98691 A5 1.80971 -0.00000 0.00015 -0.00005 0.00011 1.80982 A6 1.77352 0.00000 -0.00018 0.00002 -0.00017 1.77335 A7 2.08489 -0.00002 -0.00009 -0.00001 -0.00011 2.08478 A8 2.06766 0.00001 0.00009 -0.00005 0.00004 2.06770 A9 2.12868 0.00001 0.00001 0.00004 0.00006 2.12873 A10 2.08372 0.00001 0.00004 0.00001 0.00004 2.08376 A11 2.14110 -0.00003 -0.00011 0.00000 -0.00011 2.14099 A12 2.05756 0.00002 0.00007 -0.00001 0.00006 2.05762 A13 2.14628 -0.00000 -0.00002 -0.00000 -0.00002 2.14626 A14 2.04725 0.00001 0.00006 0.00003 0.00008 2.04733 A15 2.08921 -0.00001 -0.00004 -0.00002 -0.00006 2.08915 A16 2.08521 -0.00000 -0.00004 0.00002 -0.00001 2.08520 A17 2.09076 0.00000 0.00005 -0.00002 0.00003 2.09079 A18 2.10648 -0.00000 -0.00001 -0.00000 -0.00001 2.10647 A19 2.08612 -0.00001 -0.00005 -0.00001 -0.00006 2.08606 A20 2.05999 0.00001 0.00007 0.00002 0.00010 2.06008 A21 2.13514 -0.00000 -0.00003 -0.00002 -0.00004 2.13510 A22 2.13168 0.00002 0.00014 -0.00011 0.00004 2.13172 A23 1.94803 0.00000 -0.00005 0.00006 0.00001 1.94804 A24 2.20348 -0.00002 -0.00010 0.00005 -0.00005 2.20343 A25 2.04012 -0.00001 -0.00002 -0.00003 -0.00005 2.04007 A26 1.87348 -0.00002 -0.00012 -0.00004 -0.00016 1.87333 A27 1.88273 -0.00000 -0.00013 -0.00001 -0.00014 1.88258 A28 1.88172 -0.00000 -0.00018 -0.00002 -0.00020 1.88152 A29 1.96347 0.00001 0.00012 0.00004 0.00016 1.96363 A30 1.96340 0.00001 0.00007 0.00001 0.00008 1.96348 A31 1.89559 0.00001 0.00020 0.00002 0.00022 1.89581 A32 1.90420 0.00000 -0.00001 0.00002 0.00002 1.90422 A33 1.93826 -0.00000 -0.00000 -0.00001 -0.00002 1.93825 A34 1.93799 -0.00000 -0.00000 0.00000 0.00000 1.93799 A35 1.89110 -0.00000 -0.00002 -0.00001 -0.00002 1.89108 A36 1.89115 0.00000 -0.00000 0.00000 -0.00000 1.89114 A37 1.89996 0.00000 0.00003 -0.00001 0.00002 1.89998 A38 2.03072 0.00002 0.00004 -0.00002 0.00002 2.03074 A39 2.02961 -0.00000 0.00013 -0.00015 -0.00002 2.02959 A40 2.22217 -0.00001 -0.00017 0.00016 -0.00001 2.22216 D1 0.21683 0.00001 -0.00007 0.00006 -0.00001 0.21682 D2 -2.99072 0.00000 0.00007 -0.00017 -0.00010 -2.99082 D3 2.61062 -0.00000 -0.00033 0.00005 -0.00028 2.61034 D4 -0.59693 -0.00001 -0.00018 -0.00019 -0.00037 -0.59730 D5 -1.76624 -0.00000 -0.00052 0.00012 -0.00040 -1.76664 D6 1.30939 -0.00001 -0.00038 -0.00012 -0.00049 1.30890 D7 -0.21388 -0.00001 -0.00000 0.00000 0.00000 -0.21388 D8 2.99295 -0.00000 -0.00001 0.00013 0.00011 2.99306 D9 -2.60645 0.00000 0.00031 -0.00003 0.00028 -2.60617 D10 0.60037 0.00001 0.00030 0.00009 0.00039 0.60077 D11 1.76513 0.00001 0.00049 -0.00001 0.00048 1.76561 D12 -1.31123 0.00001 0.00047 0.00012 0.00059 -1.31064 D13 0.37373 0.00000 0.00049 -0.00019 0.00030 0.37403 D14 -2.80467 -0.00001 0.00058 -0.00042 0.00016 -2.80451 D15 2.79913 0.00001 0.00038 -0.00019 0.00018 2.79931 D16 -0.37927 -0.00000 0.00047 -0.00042 0.00004 -0.37923 D17 -1.55032 0.00000 0.00042 -0.00026 0.00015 -1.55017 D18 1.55446 -0.00001 0.00051 -0.00049 0.00001 1.55447 D19 -0.11557 -0.00000 0.00013 -0.00015 -0.00001 -0.11558 D20 3.07008 -0.00000 0.00008 -0.00008 0.00000 3.07008 D21 3.09437 0.00000 -0.00002 0.00010 0.00008 3.09445 D22 -0.00316 0.00000 -0.00007 0.00016 0.00010 -0.00307 D23 0.00622 0.00000 -0.00010 0.00017 0.00008 0.00629 D24 -3.10303 -0.00000 -0.00007 0.00003 -0.00003 -3.10306 D25 3.10585 0.00000 -0.00006 0.00011 0.00006 3.10591 D26 -0.00339 -0.00000 -0.00003 -0.00003 -0.00005 -0.00345 D27 3.10357 -0.00001 -0.00012 -0.00032 -0.00044 3.10313 D28 -0.03957 0.00001 -0.00004 -0.00021 -0.00025 -0.03982 D29 0.00541 -0.00001 -0.00017 -0.00026 -0.00043 0.00498 D30 -3.13773 0.00001 -0.00009 -0.00014 -0.00023 -3.13796 D31 -0.00307 -0.00000 0.00003 -0.00011 -0.00008 -0.00315 D32 -3.10389 -0.00000 0.00002 -0.00016 -0.00014 -3.10403 D33 3.10543 0.00000 -0.00000 0.00004 0.00003 3.10546 D34 0.00461 0.00000 -0.00001 -0.00002 -0.00002 0.00459 D35 0.10947 0.00000 0.00001 0.00002 0.00003 0.10950 D36 -3.10028 -0.00000 0.00002 -0.00011 -0.00009 -3.10036 D37 -3.07327 0.00000 0.00001 0.00007 0.00009 -3.07318 D38 0.00017 0.00000 0.00003 -0.00006 -0.00003 0.00014 D39 3.13843 -0.00001 -0.00015 -0.00019 -0.00034 3.13809 D40 -0.00478 0.00000 -0.00007 -0.00007 -0.00013 -0.00492 D41 -3.13042 0.00000 0.00050 0.00060 0.00110 -3.12932 D42 -1.01053 0.00001 0.00050 0.00062 0.00112 -1.00941 D43 1.03354 0.00001 0.00058 0.00062 0.00120 1.03474 D44 -3.14014 0.00000 0.00006 0.00007 0.00014 -3.14000 D45 -1.05683 0.00000 0.00004 0.00007 0.00011 -1.05672 D46 1.05986 0.00000 0.00007 0.00006 0.00013 1.05999 D47 1.07462 0.00001 0.00023 0.00009 0.00032 1.07494 D48 -3.12526 0.00001 0.00020 0.00009 0.00029 -3.12497 D49 -1.00857 0.00001 0.00024 0.00008 0.00031 -1.00826 D50 -1.07299 -0.00001 -0.00019 0.00003 -0.00016 -1.07315 D51 1.01031 -0.00001 -0.00021 0.00003 -0.00018 1.01013 D52 3.12700 -0.00001 -0.00018 0.00001 -0.00017 3.12684 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001362 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-7.882470D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4734 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4752 -DE/DX = 0.0 ! ! R3 R(1,21) 1.5514 -DE/DX = 0.0 ! ! R4 R(1,24) 1.1164 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3694 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0834 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4172 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5075 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4092 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3693 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0834 -DE/DX = 0.0 ! ! R13 R(6,7) 1.084 -DE/DX = 0.0 ! ! R14 R(10,11) 1.2143 -DE/DX = 0.0001 ! ! R15 R(10,12) 1.3277 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4621 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.5139 -DE/DX = 0.0 ! ! R18 R(13,18) 1.093 -DE/DX = 0.0 ! ! R19 R(13,19) 1.093 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0947 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0943 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0943 -DE/DX = 0.0 ! ! R23 R(21,22) 1.2171 -DE/DX = 0.0 ! ! R24 R(21,23) 1.2171 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9962 -DE/DX = 0.0 ! ! A2 A(2,1,21) 113.6804 -DE/DX = 0.0 ! ! A3 A(2,1,24) 103.266 -DE/DX = 0.0 ! ! A4 A(6,1,21) 113.8498 -DE/DX = 0.0 ! ! A5 A(6,1,24) 103.6889 -DE/DX = 0.0 ! ! A6 A(21,1,24) 101.615 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.4554 -DE/DX = 0.0 ! ! A8 A(1,2,20) 118.468 -DE/DX = 0.0 ! ! A9 A(3,2,20) 121.9642 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.3882 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.676 -DE/DX = 0.0 ! ! A12 A(4,3,10) 117.8896 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.9726 -DE/DX = 0.0 ! ! A14 A(3,4,9) 117.2986 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.7031 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.4736 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.792 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.6926 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.5261 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.0286 -DE/DX = 0.0 ! ! A21 A(5,6,7) 122.3345 -DE/DX = 0.0 ! ! A22 A(3,10,11) 122.1362 -DE/DX = 0.0 ! ! A23 A(3,10,12) 111.6138 -DE/DX = 0.0 ! ! A24 A(11,10,12) 126.25 -DE/DX = 0.0 ! ! A25 A(10,12,13) 116.8905 -DE/DX = 0.0 ! ! A26 A(12,13,14) 107.3427 -DE/DX = 0.0 ! ! A27 A(12,13,18) 107.8723 -DE/DX = 0.0 ! ! A28 A(12,13,19) 107.8147 -DE/DX = 0.0 ! ! A29 A(14,13,18) 112.4988 -DE/DX = 0.0 ! ! A30 A(14,13,19) 112.4943 -DE/DX = 0.0 ! ! A31 A(18,13,19) 108.6092 -DE/DX = 0.0 ! ! A32 A(13,14,15) 109.1028 -DE/DX = 0.0 ! ! A33 A(13,14,16) 111.0543 -DE/DX = 0.0 ! ! A34 A(13,14,17) 111.0386 -DE/DX = 0.0 ! ! A35 A(15,14,16) 108.3522 -DE/DX = 0.0 ! ! A36 A(15,14,17) 108.3547 -DE/DX = 0.0 ! ! A37 A(16,14,17) 108.8597 -DE/DX = 0.0 ! ! A38 A(1,21,22) 116.3514 -DE/DX = 0.0 ! ! A39 A(1,21,23) 116.2882 -DE/DX = 0.0 ! ! A40 A(22,21,23) 127.3211 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 12.4237 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) -171.3554 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 149.5774 -DE/DX = 0.0 ! ! D4 D(21,1,2,20) -34.2017 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) -101.1982 -DE/DX = 0.0 ! ! D6 D(24,1,2,20) 75.0227 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -12.2543 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 171.4834 -DE/DX = 0.0 ! ! D9 D(21,1,6,5) -149.3387 -DE/DX = 0.0 ! ! D10 D(21,1,6,7) 34.399 -DE/DX = 0.0 ! ! D11 D(24,1,6,5) 101.1346 -DE/DX = 0.0 ! ! D12 D(24,1,6,7) -75.1277 -DE/DX = 0.0 ! ! D13 D(2,1,21,22) 21.4131 -DE/DX = 0.0 ! ! D14 D(2,1,21,23) -160.6959 -DE/DX = 0.0 ! ! D15 D(6,1,21,22) 160.3784 -DE/DX = 0.0 ! ! D16 D(6,1,21,23) -21.7307 -DE/DX = 0.0 ! ! D17 D(24,1,21,22) -88.8268 -DE/DX = 0.0 ! ! D18 D(24,1,21,23) 89.0641 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -6.6216 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) 175.9026 -DE/DX = 0.0 ! ! D21 D(20,2,3,4) 177.2945 -DE/DX = 0.0 ! ! D22 D(20,2,3,10) -0.1812 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.3562 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -177.7905 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 177.9524 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) -0.1944 -DE/DX = 0.0 ! ! D27 D(2,3,10,11) 177.8215 -DE/DX = 0.0 ! ! D28 D(2,3,10,12) -2.2669 -DE/DX = 0.0 ! ! D29 D(4,3,10,11) 0.31 -DE/DX = 0.0 ! ! D30 D(4,3,10,12) -179.7785 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -0.176 -DE/DX = 0.0 ! ! D32 D(3,4,5,8) -177.8399 -DE/DX = 0.0 ! ! D33 D(9,4,5,6) 177.9281 -DE/DX = 0.0 ! ! D34 D(9,4,5,8) 0.2641 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 6.2723 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) -177.6327 -DE/DX = 0.0 ! ! D37 D(8,5,6,1) -176.0853 -DE/DX = 0.0 ! ! D38 D(8,5,6,7) 0.0098 -DE/DX = 0.0 ! ! D39 D(3,10,12,13) 179.8188 -DE/DX = 0.0 ! ! D40 D(11,10,12,13) -0.2741 -DE/DX = 0.0 ! ! D41 D(10,12,13,14) -179.3597 -DE/DX = 0.0 ! ! D42 D(10,12,13,18) -57.899 -DE/DX = 0.0 ! ! D43 D(10,12,13,19) 59.2173 -DE/DX = 0.0 ! ! D44 D(12,13,14,15) -179.9167 -DE/DX = 0.0 ! ! D45 D(12,13,14,16) -60.5521 -DE/DX = 0.0 ! ! D46 D(12,13,14,17) 60.7253 -DE/DX = 0.0 ! ! D47 D(18,13,14,15) 61.5713 -DE/DX = 0.0 ! ! D48 D(18,13,14,16) -179.0642 -DE/DX = 0.0 ! ! D49 D(18,13,14,17) -57.7867 -DE/DX = 0.0 ! ! D50 D(19,13,14,15) -61.4779 -DE/DX = 0.0 ! ! D51 D(19,13,14,16) 57.8867 -DE/DX = 0.0 ! ! D52 D(19,13,14,17) 179.1642 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000339 -0.038772 0.020712 2 6 0 0.007747 -0.051922 1.494042 3 6 0 1.202757 -0.016349 2.161767 4 6 0 2.412034 -0.110013 1.428769 5 6 0 2.450714 -0.232631 0.025478 6 6 0 1.277879 -0.268279 -0.680265 7 1 0 1.252301 -0.399053 -1.756006 8 1 0 3.403514 -0.335746 -0.479795 9 1 0 3.338844 -0.115327 1.995276 10 6 0 1.293387 0.063862 3.664429 11 8 0 2.357849 0.055844 4.248661 12 8 0 0.091678 0.142663 4.223327 13 6 0 0.044925 0.221763 5.682552 14 6 0 -1.413217 0.286585 6.084491 15 1 0 -1.481751 0.348220 7.175284 16 1 0 -1.899630 1.169330 5.658275 17 1 0 -1.951561 -0.607475 5.755367 18 1 0 0.550247 -0.660987 6.082704 19 1 0 0.602643 1.111051 5.987283 20 1 0 -0.941620 -0.026939 2.015508 21 7 0 -1.202136 -0.794917 -0.603122 22 8 0 -2.173875 -0.949049 0.113287 23 8 0 -1.082126 -1.131960 -1.766431 24 1 0 -0.248966 1.021378 -0.224768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473408 0.000000 3 C 2.455694 1.369369 0.000000 4 C 2.793560 2.405874 1.417184 0.000000 5 C 2.458036 2.856120 2.483527 1.409169 0.000000 6 C 1.475178 2.527382 2.854166 2.399871 1.369265 7 H 2.203165 3.497460 3.936733 3.401664 2.153503 8 H 3.452579 3.937997 3.452998 2.162546 1.083403 9 H 3.879482 3.369193 2.144850 1.086248 2.163941 10 C 3.867710 2.525244 1.507527 2.505948 3.830049 11 O 4.841732 3.622502 2.386331 2.825285 4.234043 12 O 4.207522 2.737499 2.347298 3.641078 4.829889 13 C 5.668007 4.197606 3.713919 4.879339 6.164152 14 C 6.234855 4.817255 4.724706 6.038674 7.204942 15 H 7.316711 5.886869 5.698670 6.956578 8.180550 16 H 6.070544 4.740293 4.822468 6.173806 7.253922 17 H 6.084374 4.722967 4.817999 6.165053 7.235479 18 H 6.118603 4.660589 4.026794 5.042711 6.362802 19 H 6.106131 4.679276 4.033080 5.054201 6.384667 20 H 2.206045 1.083442 2.149385 3.405606 3.938331 21 N 1.551408 2.532579 3.746237 4.202368 3.748948 22 O 2.358894 2.733276 4.058059 4.844072 4.680575 23 O 2.358107 3.603469 4.679319 4.843845 4.062104 24 H 1.116392 2.042592 2.979921 3.330938 2.987211 6 7 8 9 10 6 C 0.000000 7 H 1.083962 0.000000 8 H 2.136133 2.502087 0.000000 9 H 3.380753 4.301892 2.485708 0.000000 10 C 4.357399 5.440321 4.667645 2.646143 0.000000 11 O 5.056255 6.122516 4.858504 2.463615 1.214277 12 O 5.061735 6.114975 5.772044 3.946499 1.327661 13 C 6.499674 7.561436 7.040273 4.955757 2.378321 14 C 7.301493 8.309542 8.165663 6.282141 3.637584 15 H 8.348969 9.370240 9.106803 7.091227 4.484235 16 H 7.234664 8.207682 8.250120 6.519932 3.923371 17 H 7.208447 8.168776 8.223619 6.509138 3.918215 18 H 6.813327 7.874444 7.163331 4.978060 2.631676 19 H 6.842127 7.915870 7.194526 4.992687 2.639960 20 H 3.500230 4.379049 5.020168 4.281424 2.778928 21 N 2.536488 2.740458 4.630125 5.275795 5.017681 22 O 3.606630 3.941501 5.642265 5.884475 5.065423 23 O 2.737759 2.446796 4.733957 5.893128 6.047090 24 H 2.049865 2.572181 3.904796 4.369562 4.292033 11 12 13 14 15 11 O 0.000000 12 O 2.267975 0.000000 13 C 2.726387 1.462115 0.000000 14 C 4.200530 2.397781 1.513914 0.000000 15 H 4.836645 3.351415 2.138921 1.094681 0.000000 16 H 4.620929 2.660531 2.163277 1.094302 1.774870 17 H 4.613152 2.661706 2.163075 1.094294 1.774892 18 H 2.673010 2.076878 1.093032 2.180158 2.518183 19 H 2.686450 2.076151 1.093043 2.180111 2.517529 20 H 3.985012 2.443550 3.805566 4.108203 5.201517 21 N 6.077589 5.084055 6.488335 6.777785 7.866928 22 O 6.216724 4.818402 6.108239 6.144972 7.213443 23 O 7.030337 6.235358 7.654421 7.984916 9.072206 24 H 5.266812 4.546837 5.968432 6.457721 7.532176 16 17 18 19 20 16 H 0.000000 17 H 1.780213 0.000000 18 H 3.087410 2.523699 0.000000 19 H 2.524483 3.087244 1.775378 0.000000 20 H 3.952037 3.917085 4.378330 4.410756 0.000000 21 N 6.599231 6.405245 6.912963 7.093897 2.741328 22 O 5.942191 5.656781 6.567935 6.815930 2.446873 23 O 7.816042 7.590024 8.030902 8.245583 3.942572 24 H 6.112019 6.427598 6.576724 6.270794 2.568574 21 22 23 24 21 N 0.000000 22 O 1.217077 0.000000 23 O 1.217082 2.181447 0.000000 24 H 2.085812 2.775273 2.776282 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 -1.913680 -0.136559 0.441696 2 6 0 -0.459217 -0.245317 0.232793 3 6 0 0.282431 0.892000 0.054920 4 6 0 -0.377121 2.140485 -0.066276 5 6 0 -1.778363 2.276706 -0.005278 6 6 0 -2.556161 1.164354 0.175247 7 1 0 -3.639019 1.210493 0.191509 8 1 0 -2.230718 3.251996 -0.139240 9 1 0 0.241547 3.015651 -0.243105 10 6 0 1.784263 0.872366 -0.074513 11 8 0 2.428926 1.882511 -0.270693 12 8 0 2.270197 -0.356437 0.054308 13 6 0 3.720113 -0.509140 -0.056155 14 6 0 4.032502 -1.981529 0.106391 15 1 0 5.114526 -2.128773 0.029788 16 1 0 3.703278 -2.347713 1.083641 17 1 0 3.547845 -2.574569 -0.675204 18 1 0 4.024800 -0.122158 -1.031927 19 1 0 4.181249 0.104579 0.721949 20 1 0 -0.001548 -1.225838 0.287237 21 7 0 -2.713025 -1.352734 -0.095734 22 8 0 -2.089172 -2.387569 -0.241337 23 8 0 -3.901837 -1.174749 -0.286356 24 1 0 -2.024294 -0.264761 1.545172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1183819 0.3943492 0.2960196 ********************************************************************** 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 -- -19.23698 -19.23695 -19.22211 -19.17145 -14.62762 Alpha occ. eigenvalues -- -10.35651 -10.32364 -10.30558 -10.30373 -10.30190 Alpha occ. eigenvalues -- -10.27989 -10.26826 -10.25732 -10.18850 -1.28145 Alpha occ. eigenvalues -- -1.13455 -1.11343 -1.04851 -0.95294 -0.86723 Alpha occ. eigenvalues -- -0.84567 -0.78856 -0.74943 -0.70601 -0.67429 Alpha occ. eigenvalues -- -0.64921 -0.61280 -0.59983 -0.58681 -0.57136 Alpha occ. eigenvalues -- -0.56409 -0.54943 -0.53173 -0.51731 -0.51225 Alpha occ. eigenvalues -- -0.49547 -0.48963 -0.45152 -0.44892 -0.43096 Alpha occ. eigenvalues -- -0.41579 -0.39990 -0.39948 -0.37405 -0.37089 Alpha occ. eigenvalues -- -0.36129 -0.35184 -0.34851 -0.33377 -0.32619 Alpha occ. eigenvalues -- -0.31133 Alpha virt. eigenvalues -- -0.18419 -0.10747 -0.09636 -0.01857 0.04285 Alpha virt. eigenvalues -- 0.06106 0.08942 0.09838 0.10667 0.11136 Alpha virt. eigenvalues -- 0.12315 0.13179 0.14503 0.14760 0.16332 Alpha virt. eigenvalues -- 0.16915 0.17270 0.18910 0.19195 0.21637 Alpha virt. eigenvalues -- 0.23475 0.24026 0.25312 0.26970 0.30857 Alpha virt. eigenvalues -- 0.33589 0.38185 0.40807 0.41489 0.44804 Alpha virt. eigenvalues -- 0.47526 0.48635 0.49044 0.51314 0.51428 Alpha virt. eigenvalues -- 0.52402 0.52855 0.53316 0.54017 0.54655 Alpha virt. eigenvalues -- 0.55129 0.57009 0.57721 0.58333 0.61046 Alpha virt. eigenvalues -- 0.63273 0.64324 0.65857 0.68140 0.69029 Alpha virt. eigenvalues -- 0.70100 0.72209 0.73366 0.73805 0.75661 Alpha virt. eigenvalues -- 0.77379 0.77942 0.79310 0.80663 0.81024 Alpha virt. eigenvalues -- 0.81527 0.84356 0.85319 0.87459 0.88064 Alpha virt. eigenvalues -- 0.89086 0.90172 0.91482 0.92056 0.94166 Alpha virt. eigenvalues -- 0.95023 0.96293 0.96448 0.97444 0.99385 Alpha virt. eigenvalues -- 0.99523 1.00789 1.04803 1.06883 1.09074 Alpha virt. eigenvalues -- 1.10326 1.12229 1.13798 1.20178 1.23056 Alpha virt. eigenvalues -- 1.24524 1.26162 1.28818 1.30303 1.34702 Alpha virt. eigenvalues -- 1.35263 1.36286 1.38236 1.39813 1.41210 Alpha virt. eigenvalues -- 1.42631 1.45935 1.47055 1.47892 1.49808 Alpha virt. eigenvalues -- 1.59011 1.61379 1.62250 1.64098 1.66655 Alpha virt. eigenvalues -- 1.68195 1.70295 1.70553 1.74801 1.76162 Alpha virt. eigenvalues -- 1.76737 1.78299 1.83043 1.83881 1.86070 Alpha virt. eigenvalues -- 1.86152 1.88770 1.89083 1.93085 1.93805 Alpha virt. eigenvalues -- 1.94146 1.94516 1.96668 1.98293 1.99788 Alpha virt. eigenvalues -- 2.01317 2.05732 2.07447 2.07935 2.09988 Alpha virt. eigenvalues -- 2.11740 2.13854 2.14767 2.16116 2.16222 Alpha virt. eigenvalues -- 2.21239 2.28626 2.28841 2.30069 2.32107 Alpha virt. eigenvalues -- 2.32482 2.41185 2.44646 2.44884 2.48908 Alpha virt. eigenvalues -- 2.51825 2.52794 2.54400 2.57674 2.60996 Alpha virt. eigenvalues -- 2.63568 2.65573 2.67663 2.68635 2.74836 Alpha virt. eigenvalues -- 2.80756 2.81615 2.83267 2.85792 2.92647 Alpha virt. eigenvalues -- 2.94039 3.00235 3.10755 3.14950 3.29589 Alpha virt. eigenvalues -- 3.64726 3.77599 3.84913 3.94133 4.00662 Alpha virt. eigenvalues -- 4.05143 4.10046 4.17054 4.22871 4.32075 Alpha virt. eigenvalues -- 4.38410 4.39083 4.51497 4.64166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.374938 0.298980 -0.013995 -0.039298 -0.027639 0.347229 2 C 0.298980 5.139566 0.457870 -0.054686 -0.022935 -0.057633 3 C -0.013995 0.457870 4.982515 0.450655 -0.032368 -0.019950 4 C -0.039298 -0.054686 0.450655 4.964504 0.449561 -0.014422 5 C -0.027639 -0.022935 -0.032368 0.449561 4.864970 0.526377 6 C 0.347229 -0.057633 -0.019950 -0.014422 0.526377 4.939584 7 H -0.035487 0.003065 0.000157 0.003584 -0.021015 0.355393 8 H 0.004109 0.000070 0.003237 -0.032569 0.374321 -0.036861 9 H 0.000024 0.005658 -0.041002 0.351355 -0.030168 0.004243 10 C 0.003968 -0.039660 0.330593 -0.035223 0.005156 -0.000059 11 O -0.000072 0.004606 -0.084790 0.002615 0.000789 -0.000008 12 O 0.000404 0.005764 -0.097873 0.004131 -0.000034 -0.000003 13 C -0.000003 -0.000457 0.007152 -0.000116 0.000001 0.000000 14 C 0.000000 -0.000076 -0.000093 -0.000000 -0.000000 0.000000 15 H 0.000000 0.000001 0.000004 -0.000000 0.000000 -0.000000 16 H -0.000000 -0.000008 -0.000021 0.000000 -0.000000 0.000000 17 H 0.000000 0.000002 -0.000031 0.000000 0.000000 0.000000 18 H 0.000000 0.000030 -0.000014 0.000005 -0.000000 -0.000000 19 H 0.000001 0.000066 -0.000207 -0.000002 -0.000000 -0.000000 20 H -0.034050 0.345760 -0.021326 0.004682 -0.000103 0.002791 21 N 0.172695 -0.025885 0.000906 -0.000025 0.001461 -0.027136 22 O -0.105266 0.009185 0.001553 0.000019 -0.000023 0.004057 23 O -0.103910 0.004087 0.000023 -0.000006 0.001069 0.008266 24 H 0.322009 -0.013454 -0.004821 0.000495 -0.002795 -0.015996 7 8 9 10 11 12 1 C -0.035487 0.004109 0.000024 0.003968 -0.000072 0.000404 2 C 0.003065 0.000070 0.005658 -0.039660 0.004606 0.005764 3 C 0.000157 0.003237 -0.041002 0.330593 -0.084790 -0.097873 4 C 0.003584 -0.032569 0.351355 -0.035223 0.002615 0.004131 5 C -0.021015 0.374321 -0.030168 0.005156 0.000789 -0.000034 6 C 0.355393 -0.036861 0.004243 -0.000059 -0.000008 -0.000003 7 H 0.423708 -0.003794 -0.000090 0.000004 0.000000 -0.000000 8 H -0.003794 0.454944 -0.003740 -0.000065 0.000002 0.000000 9 H -0.000090 -0.003740 0.448848 -0.006932 0.016467 0.000333 10 C 0.000004 -0.000065 -0.006932 4.264268 0.541804 0.297429 11 O 0.000000 0.000002 0.016467 0.541804 8.078169 -0.078324 12 O -0.000000 0.000000 0.000333 0.297429 -0.078324 8.246355 13 C -0.000000 -0.000000 -0.000015 -0.016050 0.001224 0.180780 14 C -0.000000 0.000000 -0.000000 0.003790 0.000698 -0.041576 15 H -0.000000 -0.000000 -0.000000 -0.000030 0.000011 0.002639 16 H 0.000000 0.000000 0.000000 0.000013 -0.000008 0.000374 17 H -0.000000 0.000000 0.000000 0.000021 -0.000008 0.000391 18 H 0.000000 0.000000 -0.000001 -0.003645 0.005123 -0.032652 19 H -0.000000 0.000000 -0.000002 -0.003605 0.004897 -0.032579 20 H -0.000069 0.000007 -0.000089 -0.007481 0.000126 0.011909 21 N -0.004140 -0.000032 0.000004 -0.000022 0.000000 -0.000000 22 O 0.000131 0.000000 0.000000 -0.000019 -0.000000 0.000001 23 O 0.011031 0.000002 -0.000000 0.000000 -0.000000 0.000000 24 H 0.000135 -0.000129 0.000014 -0.000178 0.000001 0.000001 13 14 15 16 17 18 1 C -0.000003 0.000000 0.000000 -0.000000 0.000000 0.000000 2 C -0.000457 -0.000076 0.000001 -0.000008 0.000002 0.000030 3 C 0.007152 -0.000093 0.000004 -0.000021 -0.000031 -0.000014 4 C -0.000116 -0.000000 -0.000000 0.000000 0.000000 0.000005 5 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 7 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 8 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 9 H -0.000015 -0.000000 -0.000000 0.000000 0.000000 -0.000001 10 C -0.016050 0.003790 -0.000030 0.000013 0.000021 -0.003645 11 O 0.001224 0.000698 0.000011 -0.000008 -0.000008 0.005123 12 O 0.180780 -0.041576 0.002639 0.000374 0.000391 -0.032652 13 C 4.832061 0.378551 -0.028408 -0.030349 -0.030471 0.377301 14 C 0.378551 5.079798 0.369402 0.375743 0.375875 -0.036074 15 H -0.028408 0.369402 0.532520 -0.024974 -0.024950 -0.000415 16 H -0.030349 0.375743 -0.024974 0.537080 -0.029549 0.004572 17 H -0.030471 0.375875 -0.024950 -0.029549 0.536873 -0.005258 18 H 0.377301 -0.036074 -0.000415 0.004572 -0.005258 0.547710 19 H 0.377479 -0.036060 -0.000408 -0.005229 0.004577 -0.040667 20 H -0.000430 0.000076 -0.000001 0.000077 0.000088 0.000030 21 N -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 22 O 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 23 O 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 24 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.000001 -0.034050 0.172695 -0.105266 -0.103910 0.322009 2 C 0.000066 0.345760 -0.025885 0.009185 0.004087 -0.013454 3 C -0.000207 -0.021326 0.000906 0.001553 0.000023 -0.004821 4 C -0.000002 0.004682 -0.000025 0.000019 -0.000006 0.000495 5 C -0.000000 -0.000103 0.001461 -0.000023 0.001069 -0.002795 6 C -0.000000 0.002791 -0.027136 0.004057 0.008266 -0.015996 7 H -0.000000 -0.000069 -0.004140 0.000131 0.011031 0.000135 8 H 0.000000 0.000007 -0.000032 0.000000 0.000002 -0.000129 9 H -0.000002 -0.000089 0.000004 0.000000 -0.000000 0.000014 10 C -0.003605 -0.007481 -0.000022 -0.000019 0.000000 -0.000178 11 O 0.004897 0.000126 0.000000 -0.000000 -0.000000 0.000001 12 O -0.032579 0.011909 -0.000000 0.000001 0.000000 0.000001 13 C 0.377479 -0.000430 -0.000000 0.000000 0.000000 -0.000000 14 C -0.036060 0.000076 0.000000 -0.000000 0.000000 -0.000000 15 H -0.000408 -0.000001 -0.000000 0.000000 0.000000 -0.000000 16 H -0.005229 0.000077 0.000000 -0.000000 0.000000 0.000000 17 H 0.004577 0.000088 -0.000000 -0.000000 -0.000000 -0.000000 18 H -0.040667 0.000030 0.000000 -0.000000 0.000000 0.000000 19 H 0.547693 0.000028 -0.000000 0.000000 -0.000000 -0.000000 20 H 0.000028 0.421120 -0.003897 0.011695 0.000141 0.000352 21 N -0.000000 -0.003897 5.760558 0.314199 0.316866 -0.020338 22 O 0.000000 0.011695 0.314199 8.191830 -0.087556 -0.000668 23 O -0.000000 0.000141 0.316866 -0.087556 8.191000 -0.000688 24 H -0.000000 0.000352 -0.020338 -0.000668 -0.000688 0.376569 Mulliken charges: 1 1 C -0.164640 2 C -0.059914 3 C 0.081828 4 C -0.055260 5 C -0.086624 6 C -0.015872 7 H 0.267385 8 H 0.240496 9 H 0.255093 10 C 0.665922 11 O -0.493321 12 O -0.467470 13 C -0.048249 14 C -0.470054 15 H 0.174611 16 H 0.172280 17 H 0.172440 18 H 0.183954 19 H 0.184016 20 H 0.268565 21 N 0.514788 22 O -0.339138 23 O -0.340327 24 H 0.359492 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.194852 2 C 0.208651 3 C 0.081828 4 C 0.199833 5 C 0.153872 6 C 0.251513 10 C 0.665922 11 O -0.493321 12 O -0.467470 13 C 0.319721 14 C 0.049277 21 N 0.514788 22 O -0.339138 23 O -0.340327 Electronic spatial extent (au): = 3492.4948 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5611 Y= 4.3536 Z= 2.5220 Tot= 6.1641 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6077 YY= -68.3570 ZZ= -73.1822 XY= -21.5143 XZ= -4.8201 YZ= -1.5017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.1079 YY= -2.6414 ZZ= -7.4666 XY= -21.5143 XZ= -4.8201 YZ= -1.5017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.7780 YYY= 37.1695 ZZZ= 2.0916 XYY= -21.6094 XXY= 3.0839 XXZ= 16.0787 XZZ= -6.8040 YZZ= -6.1910 YYZ= 1.4177 XYZ= 7.0716 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2823.4678 YYYY= -1025.4876 ZZZZ= -96.5483 XXXY= -197.1872 XXXZ= -37.5469 YYYX= -79.4395 YYYZ= -11.2678 ZZZX= -6.6804 ZZZY= -1.0240 XXYY= -697.2829 XXZZ= -511.4173 YYZZ= -204.0429 XXYZ= -4.4017 YYXZ= 0.9014 ZZXY= 21.1402 N-N= 8.650710854575D+02 E-N=-3.355812085684D+03 KE= 6.978188524026D+02 B after Tr= 0.010443 -0.031057 -0.006312 Rot= 0.999990 0.001322 0.000703 -0.004208 Ang= 0.51 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,5,B7,6,A6,1,D5,0 H,4,B8,5,A7,6,D6,0 C,3,B9,4,A8,5,D7,0 O,10,B10,3,A9,4,D8,0 O,10,B11,3,A10,4,D9,0 C,12,B12,10,A11,3,D10,0 C,13,B13,12,A12,10,D11,0 H,14,B14,13,A13,12,D12,0 H,14,B15,13,A14,12,D13,0 H,14,B16,13,A15,12,D14,0 H,13,B17,12,A16,10,D15,0 H,13,B18,12,A17,10,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=1.4734079 B2=1.36936904 B3=1.41718388 B4=1.40916895 B5=1.47517822 B6=1.08396206 B7=1.08340287 B8=1.08624826 B9=1.50752729 B10=1.21427741 B11=1.32766057 B12=1.46211467 B13=1.51391419 B14=1.09468063 B15=1.09430174 B16=1.09429428 B17=1.09303227 B18=1.09304315 B19=1.08344217 B20=1.55140815 B21=1.21707655 B22=1.21708229 B23=1.11639209 A1=119.45538766 A2=119.38824762 A3=122.97255603 A4=117.99622648 A5=118.02856843 A6=120.69262979 A7=119.70307692 A8=117.88962815 A9=122.13615905 A10=111.61379815 A11=116.89046991 A12=107.34273168 A13=109.10283319 A14=111.05433999 A15=111.03862667 A16=107.87226261 A17=107.8147317 A18=118.4679809 A19=113.68037871 A20=116.35142919 A21=116.28823794 A22=103.26604404 D1=-6.62159932 D2=0.35624993 D3=12.42369301 D4=171.48337501 D5=-176.08525387 D6=177.92805387 D7=177.95236395 D8=0.30995656 D9=-179.77853425 D10=179.81878851 D11=-179.35973735 D12=-179.91667368 D13=-60.55213272 D14=60.72533724 D15=-57.89904542 D16=59.21729768 D17=-171.35544802 D18=149.57740542 D19=21.41310142 D20=-160.69593644 D21=-101.19818333 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-15\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) meta arenium nitration of ethyl benzoate iso mer 2\\1,1\C,0.0003385292,-0.0387720789,0.0207115114\C,0.007746811,-0. 0519216733,1.4940421113\C,1.2027568393,-0.0163490048,2.1617674847\C,2. 412033701,-0.110012673,1.4287690213\C,2.4507136754,-0.232630835,0.0254 779651\C,1.2778786533,-0.2682788118,-0.6802654232\H,1.2523010267,-0.39 90529064,-1.7560059412\H,3.4035139574,-0.3357463382,-0.4797948201\H,3. 3388437342,-0.1153270098,1.9952760453\C,1.2933874351,0.0638617469,3.66 44287409\O,2.3578485783,0.055844411,4.2486614173\O,0.0916779236,0.1426 630366,4.2233269423\C,0.0449249777,0.2217628493,5.6825516295\C,-1.4132 172732,0.2865848791,6.0844912535\H,-1.4817508938,0.3482203964,7.175284 4891\H,-1.899630233,1.1693295046,5.6582745833\H,-1.9515610905,-0.60747 51638,5.7553673342\H,0.5502472028,-0.6609866932,6.0827043953\H,0.60264 27411,1.1110506759,5.9872833012\H,-0.9416195809,-0.0269386568,2.015507 5857\N,-1.202135699,-0.7949167062,-0.6031220251\O,-2.1738749846,-0.949 0493523,0.1132865353\O,-1.0821256359,-1.1319596892,-1.7664314888\H,-0. 2489661008,1.021378004,-0.2247682228\\Version=ES64L-G16RevC.01\State=1 -A\HF=-704.3035836\RMSD=4.358e-09\RMSF=3.602e-05\Dipole=1.5064308,0.94 4155,-1.6493881\Quadrupole=-3.7275187,-6.8802153,10.607734,-3.1161524, -14.5158439,-2.8665815\PG=C01 [X(C9H10N1O4)]\\@ The archive entry for this job was punched. NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 1 hours 16 minutes 1.3 seconds. Elapsed time: 0 days 0 hours 6 minutes 29.7 seconds. File lengths (MBytes): RWF= 115 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 09:22:17 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-13362/556311/Gau-20995.chk" -------------------------------------------------------------- C9H10O4N(+1) meta arenium nitration of ethyl benzoate isomer 2 -------------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0003385292,-0.0387720789,0.0207115114 C,0,0.007746811,-0.0519216733,1.4940421113 C,0,1.2027568393,-0.0163490048,2.1617674847 C,0,2.412033701,-0.110012673,1.4287690213 C,0,2.4507136754,-0.232630835,0.0254779651 C,0,1.2778786533,-0.2682788118,-0.6802654232 H,0,1.2523010267,-0.3990529064,-1.7560059412 H,0,3.4035139574,-0.3357463382,-0.4797948201 H,0,3.3388437342,-0.1153270098,1.9952760453 C,0,1.2933874351,0.0638617469,3.6644287409 O,0,2.3578485783,0.055844411,4.2486614173 O,0,0.0916779236,0.1426630366,4.2233269423 C,0,0.0449249777,0.2217628493,5.6825516295 C,0,-1.4132172732,0.2865848791,6.0844912535 H,0,-1.4817508938,0.3482203964,7.1752844891 H,0,-1.899630233,1.1693295046,5.6582745833 H,0,-1.9515610905,-0.6074751638,5.7553673342 H,0,0.5502472028,-0.6609866932,6.0827043953 H,0,0.6026427411,1.1110506759,5.9872833012 H,0,-0.9416195809,-0.0269386568,2.0155075857 N,0,-1.202135699,-0.7949167062,-0.6031220251 O,0,-2.1738749846,-0.9490493523,0.1132865353 O,0,-1.0821256359,-1.1319596892,-1.7664314888 H,0,-0.2489661008,1.021378004,-0.2247682228 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4734 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4752 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.5514 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.1164 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3694 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.0834 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4172 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5075 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4092 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0862 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3693 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0834 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.084 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.2143 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3277 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4621 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.5139 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.093 calculate D2E/DX2 analytically ! ! R19 R(13,19) 1.093 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0947 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0943 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.0943 calculate D2E/DX2 analytically ! ! R23 R(21,22) 1.2171 calculate D2E/DX2 analytically ! ! R24 R(21,23) 1.2171 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9962 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 113.6804 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 103.266 calculate D2E/DX2 analytically ! ! A4 A(6,1,21) 113.8498 calculate D2E/DX2 analytically ! ! A5 A(6,1,24) 103.6889 calculate D2E/DX2 analytically ! ! A6 A(21,1,24) 101.615 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.4554 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 118.468 calculate D2E/DX2 analytically ! ! A9 A(3,2,20) 121.9642 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.3882 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.676 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 117.8896 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.9726 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 117.2986 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 119.7031 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.4736 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 119.792 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 120.6926 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.5261 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 118.0286 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 122.3345 calculate D2E/DX2 analytically ! ! A22 A(3,10,11) 122.1362 calculate D2E/DX2 analytically ! ! A23 A(3,10,12) 111.6138 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 126.25 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 116.8905 calculate D2E/DX2 analytically ! ! A26 A(12,13,14) 107.3427 calculate D2E/DX2 analytically ! ! A27 A(12,13,18) 107.8723 calculate D2E/DX2 analytically ! ! A28 A(12,13,19) 107.8147 calculate D2E/DX2 analytically ! ! A29 A(14,13,18) 112.4988 calculate D2E/DX2 analytically ! ! A30 A(14,13,19) 112.4943 calculate D2E/DX2 analytically ! ! A31 A(18,13,19) 108.6092 calculate D2E/DX2 analytically ! ! A32 A(13,14,15) 109.1028 calculate D2E/DX2 analytically ! ! A33 A(13,14,16) 111.0543 calculate D2E/DX2 analytically ! ! A34 A(13,14,17) 111.0386 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 108.3522 calculate D2E/DX2 analytically ! ! A36 A(15,14,17) 108.3547 calculate D2E/DX2 analytically ! ! A37 A(16,14,17) 108.8597 calculate D2E/DX2 analytically ! ! A38 A(1,21,22) 116.3514 calculate D2E/DX2 analytically ! ! A39 A(1,21,23) 116.2882 calculate D2E/DX2 analytically ! ! A40 A(22,21,23) 127.3211 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 12.4237 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,20) -171.3554 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) 149.5774 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,20) -34.2017 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,3) -101.1982 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,20) 75.0227 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -12.2543 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 171.4834 calculate D2E/DX2 analytically ! ! D9 D(21,1,6,5) -149.3387 calculate D2E/DX2 analytically ! ! D10 D(21,1,6,7) 34.399 calculate D2E/DX2 analytically ! ! D11 D(24,1,6,5) 101.1346 calculate D2E/DX2 analytically ! ! D12 D(24,1,6,7) -75.1277 calculate D2E/DX2 analytically ! ! D13 D(2,1,21,22) 21.4131 calculate D2E/DX2 analytically ! ! D14 D(2,1,21,23) -160.6959 calculate D2E/DX2 analytically ! ! D15 D(6,1,21,22) 160.3784 calculate D2E/DX2 analytically ! ! D16 D(6,1,21,23) -21.7307 calculate D2E/DX2 analytically ! ! D17 D(24,1,21,22) -88.8268 calculate D2E/DX2 analytically ! ! D18 D(24,1,21,23) 89.0641 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -6.6216 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) 175.9026 calculate D2E/DX2 analytically ! ! D21 D(20,2,3,4) 177.2945 calculate D2E/DX2 analytically ! ! D22 D(20,2,3,10) -0.1812 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 0.3562 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) -177.7905 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 177.9524 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,9) -0.1944 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,11) 177.8215 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,12) -2.2669 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,11) 0.31 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,12) -179.7785 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -0.176 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,8) -177.8399 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,6) 177.9281 calculate D2E/DX2 analytically ! ! D34 D(9,4,5,8) 0.2641 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) 6.2723 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) -177.6327 calculate D2E/DX2 analytically ! ! D37 D(8,5,6,1) -176.0853 calculate D2E/DX2 analytically ! ! D38 D(8,5,6,7) 0.0098 calculate D2E/DX2 analytically ! ! D39 D(3,10,12,13) 179.8188 calculate D2E/DX2 analytically ! ! D40 D(11,10,12,13) -0.2741 calculate D2E/DX2 analytically ! ! D41 D(10,12,13,14) -179.3597 calculate D2E/DX2 analytically ! ! D42 D(10,12,13,18) -57.899 calculate D2E/DX2 analytically ! ! D43 D(10,12,13,19) 59.2173 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,15) -179.9167 calculate D2E/DX2 analytically ! ! D45 D(12,13,14,16) -60.5521 calculate D2E/DX2 analytically ! ! D46 D(12,13,14,17) 60.7253 calculate D2E/DX2 analytically ! ! D47 D(18,13,14,15) 61.5713 calculate D2E/DX2 analytically ! ! D48 D(18,13,14,16) -179.0642 calculate D2E/DX2 analytically ! ! D49 D(18,13,14,17) -57.7867 calculate D2E/DX2 analytically ! ! D50 D(19,13,14,15) -61.4779 calculate D2E/DX2 analytically ! ! D51 D(19,13,14,16) 57.8867 calculate D2E/DX2 analytically ! ! D52 D(19,13,14,17) 179.1642 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 0.000339 -0.038772 0.020712 2 6 0 0.007747 -0.051922 1.494042 3 6 0 1.202757 -0.016349 2.161767 4 6 0 2.412034 -0.110013 1.428769 5 6 0 2.450714 -0.232631 0.025478 6 6 0 1.277879 -0.268279 -0.680265 7 1 0 1.252301 -0.399053 -1.756006 8 1 0 3.403514 -0.335746 -0.479795 9 1 0 3.338844 -0.115327 1.995276 10 6 0 1.293387 0.063862 3.664429 11 8 0 2.357849 0.055844 4.248661 12 8 0 0.091678 0.142663 4.223327 13 6 0 0.044925 0.221763 5.682552 14 6 0 -1.413217 0.286585 6.084491 15 1 0 -1.481751 0.348220 7.175284 16 1 0 -1.899630 1.169330 5.658275 17 1 0 -1.951561 -0.607475 5.755367 18 1 0 0.550247 -0.660987 6.082704 19 1 0 0.602643 1.111051 5.987283 20 1 0 -0.941620 -0.026939 2.015508 21 7 0 -1.202136 -0.794917 -0.603122 22 8 0 -2.173875 -0.949049 0.113287 23 8 0 -1.082126 -1.131960 -1.766431 24 1 0 -0.248966 1.021378 -0.224768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473408 0.000000 3 C 2.455694 1.369369 0.000000 4 C 2.793560 2.405874 1.417184 0.000000 5 C 2.458036 2.856120 2.483527 1.409169 0.000000 6 C 1.475178 2.527382 2.854166 2.399871 1.369265 7 H 2.203165 3.497460 3.936733 3.401664 2.153503 8 H 3.452579 3.937997 3.452998 2.162546 1.083403 9 H 3.879482 3.369193 2.144850 1.086248 2.163941 10 C 3.867710 2.525244 1.507527 2.505948 3.830049 11 O 4.841732 3.622502 2.386331 2.825285 4.234043 12 O 4.207522 2.737499 2.347298 3.641078 4.829889 13 C 5.668007 4.197606 3.713919 4.879339 6.164152 14 C 6.234855 4.817255 4.724706 6.038674 7.204942 15 H 7.316711 5.886869 5.698670 6.956578 8.180550 16 H 6.070544 4.740293 4.822468 6.173806 7.253922 17 H 6.084374 4.722967 4.817999 6.165053 7.235479 18 H 6.118603 4.660589 4.026794 5.042711 6.362802 19 H 6.106131 4.679276 4.033080 5.054201 6.384667 20 H 2.206045 1.083442 2.149385 3.405606 3.938331 21 N 1.551408 2.532579 3.746237 4.202368 3.748948 22 O 2.358894 2.733276 4.058059 4.844072 4.680575 23 O 2.358107 3.603469 4.679319 4.843845 4.062104 24 H 1.116392 2.042592 2.979921 3.330938 2.987211 6 7 8 9 10 6 C 0.000000 7 H 1.083962 0.000000 8 H 2.136133 2.502087 0.000000 9 H 3.380753 4.301892 2.485708 0.000000 10 C 4.357399 5.440321 4.667645 2.646143 0.000000 11 O 5.056255 6.122516 4.858504 2.463615 1.214277 12 O 5.061735 6.114975 5.772044 3.946499 1.327661 13 C 6.499674 7.561436 7.040273 4.955757 2.378321 14 C 7.301493 8.309542 8.165663 6.282141 3.637584 15 H 8.348969 9.370240 9.106803 7.091227 4.484235 16 H 7.234664 8.207682 8.250120 6.519932 3.923371 17 H 7.208447 8.168776 8.223619 6.509138 3.918215 18 H 6.813327 7.874444 7.163331 4.978060 2.631676 19 H 6.842127 7.915870 7.194526 4.992687 2.639960 20 H 3.500230 4.379049 5.020168 4.281424 2.778928 21 N 2.536488 2.740458 4.630125 5.275795 5.017681 22 O 3.606630 3.941501 5.642265 5.884475 5.065423 23 O 2.737759 2.446796 4.733957 5.893128 6.047090 24 H 2.049865 2.572181 3.904796 4.369562 4.292033 11 12 13 14 15 11 O 0.000000 12 O 2.267975 0.000000 13 C 2.726387 1.462115 0.000000 14 C 4.200530 2.397781 1.513914 0.000000 15 H 4.836645 3.351415 2.138921 1.094681 0.000000 16 H 4.620929 2.660531 2.163277 1.094302 1.774870 17 H 4.613152 2.661706 2.163075 1.094294 1.774892 18 H 2.673010 2.076878 1.093032 2.180158 2.518183 19 H 2.686450 2.076151 1.093043 2.180111 2.517529 20 H 3.985012 2.443550 3.805566 4.108203 5.201517 21 N 6.077589 5.084055 6.488335 6.777785 7.866928 22 O 6.216724 4.818402 6.108239 6.144972 7.213443 23 O 7.030337 6.235358 7.654421 7.984916 9.072206 24 H 5.266812 4.546837 5.968432 6.457721 7.532176 16 17 18 19 20 16 H 0.000000 17 H 1.780213 0.000000 18 H 3.087410 2.523699 0.000000 19 H 2.524483 3.087244 1.775378 0.000000 20 H 3.952037 3.917085 4.378330 4.410756 0.000000 21 N 6.599231 6.405245 6.912963 7.093897 2.741328 22 O 5.942191 5.656781 6.567935 6.815930 2.446873 23 O 7.816042 7.590024 8.030902 8.245583 3.942572 24 H 6.112019 6.427598 6.576724 6.270794 2.568574 21 22 23 24 21 N 0.000000 22 O 1.217077 0.000000 23 O 1.217082 2.181447 0.000000 24 H 2.085812 2.775273 2.776282 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 -1.913680 -0.136559 0.441696 2 6 0 -0.459217 -0.245317 0.232793 3 6 0 0.282431 0.892000 0.054920 4 6 0 -0.377121 2.140485 -0.066276 5 6 0 -1.778363 2.276706 -0.005278 6 6 0 -2.556161 1.164354 0.175247 7 1 0 -3.639019 1.210493 0.191509 8 1 0 -2.230718 3.251996 -0.139240 9 1 0 0.241547 3.015651 -0.243105 10 6 0 1.784263 0.872366 -0.074513 11 8 0 2.428926 1.882511 -0.270693 12 8 0 2.270197 -0.356437 0.054308 13 6 0 3.720113 -0.509140 -0.056155 14 6 0 4.032502 -1.981529 0.106391 15 1 0 5.114526 -2.128773 0.029788 16 1 0 3.703278 -2.347713 1.083641 17 1 0 3.547845 -2.574569 -0.675204 18 1 0 4.024800 -0.122158 -1.031927 19 1 0 4.181249 0.104579 0.721949 20 1 0 -0.001548 -1.225838 0.287237 21 7 0 -2.713025 -1.352734 -0.095734 22 8 0 -2.089172 -2.387569 -0.241337 23 8 0 -3.901837 -1.174749 -0.286356 24 1 0 -2.024294 -0.264761 1.545172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1183819 0.3943492 0.2960196 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 865.0710854575 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= 5.60D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/556311/Gau-20995.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= 12132363. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1926 179. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 2004 126. Error on total polarization charges = 0.00554 SCF Done: E(RB3LYP) = -704.303583600 A.U. after 1 cycles NFock= 1 Conv=0.29D-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=365566248. 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= 1.90D+02 5.20D+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= 8.37D+01 4.41D+00. 72 vectors produced by pass 2 Test12= 1.22D-14 1.33D-09 XBig12= 5.74D-01 1.54D-01. 72 vectors produced by pass 3 Test12= 1.22D-14 1.33D-09 XBig12= 2.75D-03 1.14D-02. 72 vectors produced by pass 4 Test12= 1.22D-14 1.33D-09 XBig12= 6.06D-06 3.52D-04. 58 vectors produced by pass 5 Test12= 1.22D-14 1.33D-09 XBig12= 8.23D-09 9.41D-06. 13 vectors produced by pass 6 Test12= 1.22D-14 1.33D-09 XBig12= 6.56D-12 2.51D-07. 2 vectors produced by pass 7 Test12= 1.22D-14 1.33D-09 XBig12= 4.99D-15 7.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 433 with 75 vectors. Isotropic polarizability for W= 0.000000 144.50 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 -- -19.23698 -19.23695 -19.22210 -19.17145 -14.62762 Alpha occ. eigenvalues -- -10.35651 -10.32364 -10.30558 -10.30373 -10.30190 Alpha occ. eigenvalues -- -10.27989 -10.26826 -10.25732 -10.18850 -1.28145 Alpha occ. eigenvalues -- -1.13454 -1.11343 -1.04851 -0.95294 -0.86723 Alpha occ. eigenvalues -- -0.84567 -0.78856 -0.74943 -0.70601 -0.67429 Alpha occ. eigenvalues -- -0.64921 -0.61280 -0.59983 -0.58681 -0.57136 Alpha occ. eigenvalues -- -0.56409 -0.54943 -0.53173 -0.51731 -0.51225 Alpha occ. eigenvalues -- -0.49547 -0.48963 -0.45152 -0.44892 -0.43096 Alpha occ. eigenvalues -- -0.41579 -0.39990 -0.39948 -0.37405 -0.37089 Alpha occ. eigenvalues -- -0.36129 -0.35184 -0.34851 -0.33377 -0.32619 Alpha occ. eigenvalues -- -0.31133 Alpha virt. eigenvalues -- -0.18419 -0.10747 -0.09636 -0.01857 0.04285 Alpha virt. eigenvalues -- 0.06106 0.08942 0.09838 0.10667 0.11136 Alpha virt. eigenvalues -- 0.12315 0.13179 0.14503 0.14760 0.16332 Alpha virt. eigenvalues -- 0.16915 0.17270 0.18910 0.19195 0.21637 Alpha virt. eigenvalues -- 0.23475 0.24026 0.25312 0.26970 0.30857 Alpha virt. eigenvalues -- 0.33589 0.38185 0.40807 0.41489 0.44804 Alpha virt. eigenvalues -- 0.47526 0.48635 0.49044 0.51314 0.51428 Alpha virt. eigenvalues -- 0.52402 0.52855 0.53316 0.54017 0.54655 Alpha virt. eigenvalues -- 0.55129 0.57009 0.57721 0.58333 0.61046 Alpha virt. eigenvalues -- 0.63273 0.64324 0.65857 0.68140 0.69029 Alpha virt. eigenvalues -- 0.70100 0.72209 0.73366 0.73805 0.75661 Alpha virt. eigenvalues -- 0.77379 0.77942 0.79310 0.80663 0.81024 Alpha virt. eigenvalues -- 0.81527 0.84356 0.85319 0.87459 0.88064 Alpha virt. eigenvalues -- 0.89086 0.90172 0.91482 0.92056 0.94166 Alpha virt. eigenvalues -- 0.95023 0.96293 0.96448 0.97444 0.99385 Alpha virt. eigenvalues -- 0.99523 1.00789 1.04803 1.06883 1.09074 Alpha virt. eigenvalues -- 1.10326 1.12229 1.13798 1.20178 1.23056 Alpha virt. eigenvalues -- 1.24524 1.26162 1.28818 1.30303 1.34702 Alpha virt. eigenvalues -- 1.35263 1.36286 1.38236 1.39813 1.41210 Alpha virt. eigenvalues -- 1.42631 1.45935 1.47055 1.47892 1.49808 Alpha virt. eigenvalues -- 1.59011 1.61379 1.62250 1.64098 1.66655 Alpha virt. eigenvalues -- 1.68195 1.70295 1.70553 1.74801 1.76162 Alpha virt. eigenvalues -- 1.76737 1.78299 1.83043 1.83882 1.86070 Alpha virt. eigenvalues -- 1.86152 1.88770 1.89083 1.93085 1.93805 Alpha virt. eigenvalues -- 1.94146 1.94516 1.96668 1.98293 1.99788 Alpha virt. eigenvalues -- 2.01317 2.05732 2.07447 2.07935 2.09988 Alpha virt. eigenvalues -- 2.11740 2.13854 2.14767 2.16116 2.16222 Alpha virt. eigenvalues -- 2.21239 2.28626 2.28841 2.30069 2.32107 Alpha virt. eigenvalues -- 2.32482 2.41185 2.44646 2.44884 2.48908 Alpha virt. eigenvalues -- 2.51825 2.52794 2.54400 2.57674 2.60996 Alpha virt. eigenvalues -- 2.63568 2.65573 2.67663 2.68635 2.74836 Alpha virt. eigenvalues -- 2.80756 2.81615 2.83267 2.85792 2.92647 Alpha virt. eigenvalues -- 2.94039 3.00235 3.10755 3.14950 3.29589 Alpha virt. eigenvalues -- 3.64726 3.77599 3.84913 3.94133 4.00662 Alpha virt. eigenvalues -- 4.05143 4.10046 4.17054 4.22871 4.32075 Alpha virt. eigenvalues -- 4.38410 4.39083 4.51497 4.64166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.374939 0.298980 -0.013995 -0.039298 -0.027639 0.347229 2 C 0.298980 5.139566 0.457870 -0.054686 -0.022935 -0.057633 3 C -0.013995 0.457870 4.982514 0.450655 -0.032368 -0.019950 4 C -0.039298 -0.054686 0.450655 4.964505 0.449561 -0.014422 5 C -0.027639 -0.022935 -0.032368 0.449561 4.864970 0.526377 6 C 0.347229 -0.057633 -0.019950 -0.014422 0.526377 4.939584 7 H -0.035487 0.003065 0.000157 0.003584 -0.021015 0.355393 8 H 0.004109 0.000070 0.003237 -0.032569 0.374321 -0.036861 9 H 0.000024 0.005658 -0.041002 0.351355 -0.030168 0.004243 10 C 0.003968 -0.039660 0.330593 -0.035223 0.005156 -0.000059 11 O -0.000072 0.004606 -0.084790 0.002615 0.000789 -0.000008 12 O 0.000404 0.005764 -0.097873 0.004131 -0.000034 -0.000003 13 C -0.000003 -0.000457 0.007152 -0.000116 0.000001 0.000000 14 C 0.000000 -0.000076 -0.000093 -0.000000 -0.000000 0.000000 15 H 0.000000 0.000001 0.000004 -0.000000 0.000000 -0.000000 16 H -0.000000 -0.000008 -0.000021 0.000000 -0.000000 0.000000 17 H 0.000000 0.000002 -0.000031 0.000000 0.000000 0.000000 18 H 0.000000 0.000030 -0.000014 0.000005 -0.000000 -0.000000 19 H 0.000001 0.000066 -0.000207 -0.000002 -0.000000 -0.000000 20 H -0.034050 0.345760 -0.021326 0.004682 -0.000103 0.002791 21 N 0.172695 -0.025885 0.000906 -0.000025 0.001461 -0.027136 22 O -0.105266 0.009185 0.001553 0.000019 -0.000023 0.004057 23 O -0.103910 0.004087 0.000023 -0.000006 0.001069 0.008266 24 H 0.322009 -0.013454 -0.004821 0.000495 -0.002795 -0.015996 7 8 9 10 11 12 1 C -0.035487 0.004109 0.000024 0.003968 -0.000072 0.000404 2 C 0.003065 0.000070 0.005658 -0.039660 0.004606 0.005764 3 C 0.000157 0.003237 -0.041002 0.330593 -0.084790 -0.097873 4 C 0.003584 -0.032569 0.351355 -0.035223 0.002615 0.004131 5 C -0.021015 0.374321 -0.030168 0.005156 0.000789 -0.000034 6 C 0.355393 -0.036861 0.004243 -0.000059 -0.000008 -0.000003 7 H 0.423708 -0.003794 -0.000090 0.000004 0.000000 -0.000000 8 H -0.003794 0.454944 -0.003740 -0.000065 0.000002 0.000000 9 H -0.000090 -0.003740 0.448848 -0.006932 0.016467 0.000333 10 C 0.000004 -0.000065 -0.006932 4.264268 0.541804 0.297429 11 O 0.000000 0.000002 0.016467 0.541804 8.078169 -0.078324 12 O -0.000000 0.000000 0.000333 0.297429 -0.078324 8.246355 13 C -0.000000 -0.000000 -0.000015 -0.016050 0.001224 0.180780 14 C -0.000000 0.000000 -0.000000 0.003790 0.000698 -0.041576 15 H -0.000000 -0.000000 -0.000000 -0.000030 0.000011 0.002639 16 H 0.000000 0.000000 0.000000 0.000013 -0.000008 0.000374 17 H -0.000000 0.000000 0.000000 0.000021 -0.000008 0.000391 18 H 0.000000 0.000000 -0.000001 -0.003645 0.005123 -0.032652 19 H -0.000000 0.000000 -0.000002 -0.003605 0.004897 -0.032579 20 H -0.000069 0.000007 -0.000089 -0.007481 0.000126 0.011909 21 N -0.004140 -0.000032 0.000004 -0.000022 0.000000 -0.000000 22 O 0.000131 0.000000 0.000000 -0.000019 -0.000000 0.000001 23 O 0.011031 0.000002 -0.000000 0.000000 -0.000000 0.000000 24 H 0.000135 -0.000129 0.000014 -0.000178 0.000001 0.000001 13 14 15 16 17 18 1 C -0.000003 0.000000 0.000000 -0.000000 0.000000 0.000000 2 C -0.000457 -0.000076 0.000001 -0.000008 0.000002 0.000030 3 C 0.007152 -0.000093 0.000004 -0.000021 -0.000031 -0.000014 4 C -0.000116 -0.000000 -0.000000 0.000000 0.000000 0.000005 5 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000000 6 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 7 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 8 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 9 H -0.000015 -0.000000 -0.000000 0.000000 0.000000 -0.000001 10 C -0.016050 0.003790 -0.000030 0.000013 0.000021 -0.003645 11 O 0.001224 0.000698 0.000011 -0.000008 -0.000008 0.005123 12 O 0.180780 -0.041576 0.002639 0.000374 0.000391 -0.032652 13 C 4.832061 0.378551 -0.028408 -0.030349 -0.030471 0.377301 14 C 0.378551 5.079798 0.369402 0.375743 0.375875 -0.036074 15 H -0.028408 0.369402 0.532520 -0.024974 -0.024950 -0.000415 16 H -0.030349 0.375743 -0.024974 0.537080 -0.029549 0.004572 17 H -0.030471 0.375875 -0.024950 -0.029549 0.536873 -0.005258 18 H 0.377301 -0.036074 -0.000415 0.004572 -0.005258 0.547710 19 H 0.377479 -0.036060 -0.000408 -0.005229 0.004577 -0.040667 20 H -0.000430 0.000076 -0.000001 0.000077 0.000088 0.000030 21 N -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 22 O 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 23 O 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 24 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.000001 -0.034050 0.172695 -0.105266 -0.103910 0.322009 2 C 0.000066 0.345760 -0.025885 0.009185 0.004087 -0.013454 3 C -0.000207 -0.021326 0.000906 0.001553 0.000023 -0.004821 4 C -0.000002 0.004682 -0.000025 0.000019 -0.000006 0.000495 5 C -0.000000 -0.000103 0.001461 -0.000023 0.001069 -0.002795 6 C -0.000000 0.002791 -0.027136 0.004057 0.008266 -0.015996 7 H -0.000000 -0.000069 -0.004140 0.000131 0.011031 0.000135 8 H 0.000000 0.000007 -0.000032 0.000000 0.000002 -0.000129 9 H -0.000002 -0.000089 0.000004 0.000000 -0.000000 0.000014 10 C -0.003605 -0.007481 -0.000022 -0.000019 0.000000 -0.000178 11 O 0.004897 0.000126 0.000000 -0.000000 -0.000000 0.000001 12 O -0.032579 0.011909 -0.000000 0.000001 0.000000 0.000001 13 C 0.377479 -0.000430 -0.000000 0.000000 0.000000 -0.000000 14 C -0.036060 0.000076 0.000000 -0.000000 0.000000 -0.000000 15 H -0.000408 -0.000001 -0.000000 0.000000 0.000000 -0.000000 16 H -0.005229 0.000077 0.000000 -0.000000 0.000000 0.000000 17 H 0.004577 0.000088 -0.000000 -0.000000 -0.000000 -0.000000 18 H -0.040667 0.000030 0.000000 -0.000000 0.000000 0.000000 19 H 0.547693 0.000028 -0.000000 0.000000 -0.000000 -0.000000 20 H 0.000028 0.421120 -0.003897 0.011695 0.000141 0.000352 21 N -0.000000 -0.003897 5.760558 0.314199 0.316866 -0.020338 22 O 0.000000 0.011695 0.314199 8.191830 -0.087556 -0.000668 23 O -0.000000 0.000141 0.316866 -0.087556 8.191000 -0.000688 24 H -0.000000 0.000352 -0.020338 -0.000668 -0.000688 0.376569 Mulliken charges: 1 1 C -0.164641 2 C -0.059914 3 C 0.081829 4 C -0.055261 5 C -0.086624 6 C -0.015872 7 H 0.267385 8 H 0.240496 9 H 0.255093 10 C 0.665922 11 O -0.493321 12 O -0.467469 13 C -0.048249 14 C -0.470054 15 H 0.174611 16 H 0.172280 17 H 0.172440 18 H 0.183954 19 H 0.184016 20 H 0.268565 21 N 0.514787 22 O -0.339137 23 O -0.340326 24 H 0.359492 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.194851 2 C 0.208651 3 C 0.081829 4 C 0.199833 5 C 0.153871 6 C 0.251513 10 C 0.665922 11 O -0.493321 12 O -0.467469 13 C 0.319721 14 C 0.049277 21 N 0.514787 22 O -0.339137 23 O -0.340326 APT charges: 1 1 C -0.271973 2 C 0.198133 3 C -0.444779 4 C 0.623610 5 C -0.394173 6 C 0.230151 7 H 0.158012 8 H 0.107755 9 H 0.156805 10 C 1.528642 11 O -0.899159 12 O -1.144141 13 C 0.744165 14 C 0.032253 15 H 0.000234 16 H -0.003556 17 H -0.003480 18 H -0.052863 19 H -0.053680 20 H 0.181774 21 N 1.628823 22 O -0.781034 23 O -0.793532 24 H 0.252014 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019960 2 C 0.379907 3 C -0.444779 4 C 0.780415 5 C -0.286418 6 C 0.388163 10 C 1.528642 11 O -0.899159 12 O -1.144141 13 C 0.637622 14 C 0.025450 21 N 1.628823 22 O -0.781034 23 O -0.793532 Electronic spatial extent (au): = 3492.4948 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5611 Y= 4.3536 Z= 2.5220 Tot= 6.1641 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6077 YY= -68.3570 ZZ= -73.1822 XY= -21.5143 XZ= -4.8201 YZ= -1.5017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.1079 YY= -2.6414 ZZ= -7.4666 XY= -21.5143 XZ= -4.8201 YZ= -1.5017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.7780 YYY= 37.1695 ZZZ= 2.0916 XYY= -21.6095 XXY= 3.0839 XXZ= 16.0786 XZZ= -6.8040 YZZ= -6.1910 YYZ= 1.4177 XYZ= 7.0716 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2823.4680 YYYY= -1025.4877 ZZZZ= -96.5483 XXXY= -197.1871 XXXZ= -37.5468 YYYX= -79.4395 YYYZ= -11.2678 ZZZX= -6.6804 ZZZY= -1.0240 XXYY= -697.2829 XXZZ= -511.4173 YYZZ= -204.0429 XXYZ= -4.4017 YYXZ= 0.9014 ZZXY= 21.1402 N-N= 8.650710854575D+02 E-N=-3.355812078560D+03 KE= 6.978188496070D+02 Exact polarizability: 191.044 2.481 170.386 -3.260 -6.426 72.057 Approx polarizability: 232.688 2.459 223.997 -4.842 -11.300 89.757 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 --- -2.9199 -0.0006 -0.0004 0.0008 10.4804 18.8205 Low frequencies --- 33.2548 43.6830 65.1203 Diagonal vibrational polarizability: 54.9603898 43.9010867 164.1628864 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 -- 31.5979 43.5537 65.0955 Red. masses -- 3.3897 11.4492 5.4411 Frc consts -- 0.0020 0.0128 0.0136 IR Inten -- 4.1617 0.8659 4.6638 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.01 0.01 -0.04 0.00 0.01 -0.04 2 6 0.00 -0.02 -0.04 0.01 0.00 -0.02 -0.00 -0.00 -0.05 3 6 0.00 -0.02 -0.01 0.01 -0.00 -0.04 0.00 -0.00 -0.03 4 6 0.00 -0.01 0.07 0.01 -0.01 -0.11 0.01 0.00 -0.02 5 6 0.00 -0.00 0.14 0.01 -0.01 -0.16 0.01 0.00 -0.06 6 6 0.01 -0.01 0.11 0.01 -0.00 -0.11 0.00 0.00 -0.06 7 1 0.01 -0.00 0.16 0.01 -0.01 -0.12 0.00 0.01 -0.06 8 1 0.00 0.01 0.22 0.01 -0.02 -0.22 0.01 0.00 -0.07 9 1 -0.00 -0.00 0.09 0.01 -0.01 -0.14 0.01 0.01 0.02 10 6 -0.01 -0.02 -0.08 0.02 0.00 0.04 0.01 0.01 0.03 11 8 -0.02 -0.03 -0.18 0.03 0.00 0.09 0.04 0.05 0.36 12 8 0.01 -0.00 -0.02 0.01 -0.00 0.04 -0.02 -0.04 -0.30 13 6 0.00 -0.00 -0.07 0.02 0.00 0.13 -0.01 -0.02 -0.21 14 6 0.04 0.05 0.27 -0.00 -0.02 -0.02 0.03 0.03 0.17 15 1 0.04 0.05 0.23 0.00 -0.01 0.05 0.03 0.04 0.20 16 1 0.12 0.28 0.38 -0.09 -0.13 -0.09 0.04 0.28 0.26 17 1 -0.00 -0.16 0.45 0.06 0.08 -0.13 0.05 -0.19 0.32 18 1 -0.07 -0.23 -0.18 0.09 0.12 0.20 -0.00 -0.26 -0.31 19 1 0.04 0.20 -0.24 -0.04 -0.09 0.24 -0.04 0.19 -0.36 20 1 0.00 -0.02 -0.10 0.02 0.01 0.03 -0.01 -0.01 -0.07 21 7 -0.01 0.01 -0.05 -0.03 0.01 0.03 -0.02 -0.01 0.03 22 8 -0.02 0.03 -0.15 0.06 0.13 -0.49 -0.03 -0.02 0.06 23 8 -0.02 0.03 0.02 -0.14 -0.12 0.58 -0.02 -0.01 0.06 24 1 0.04 -0.10 0.01 -0.00 0.07 -0.03 0.02 0.05 -0.03 4 5 6 A A A Frequencies -- 74.4737 97.6020 126.7119 Red. masses -- 4.5263 2.6276 4.4338 Frc consts -- 0.0148 0.0147 0.0419 IR Inten -- 1.5634 1.5644 4.8123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 0.04 -0.02 -0.03 -0.02 0.01 0.23 2 6 -0.03 -0.08 -0.07 0.03 0.00 -0.14 -0.02 -0.00 0.24 3 6 0.00 -0.10 -0.05 0.00 0.02 -0.13 -0.03 -0.04 -0.01 4 6 0.04 -0.07 -0.02 -0.01 0.02 -0.01 -0.04 -0.06 -0.21 5 6 0.05 -0.02 0.00 -0.01 0.00 0.09 -0.03 -0.03 -0.07 6 6 0.01 0.01 0.01 0.01 -0.01 0.09 -0.02 0.00 0.19 7 1 0.02 0.04 0.04 0.01 -0.02 0.19 -0.02 0.02 0.28 8 1 0.08 -0.00 0.03 -0.03 0.01 0.18 -0.04 -0.05 -0.17 9 1 0.07 -0.10 -0.00 -0.04 0.04 0.00 -0.05 -0.10 -0.45 10 6 0.01 -0.07 -0.01 0.01 0.03 -0.10 -0.03 -0.05 -0.04 11 8 -0.03 -0.04 0.03 0.03 0.04 0.01 -0.03 -0.03 0.04 12 8 0.08 -0.04 -0.01 -0.02 0.02 -0.13 -0.03 -0.06 -0.13 13 6 0.11 0.12 0.10 -0.00 -0.01 0.17 -0.01 0.01 0.04 14 6 0.28 0.14 -0.04 -0.10 -0.04 0.05 0.05 0.02 0.01 15 1 0.31 0.30 0.06 -0.08 -0.07 0.34 0.08 0.09 0.20 16 1 0.23 -0.01 -0.11 -0.40 -0.17 -0.10 -0.10 -0.05 -0.06 17 1 0.44 0.17 -0.15 0.10 0.09 -0.17 0.23 0.03 -0.10 18 1 0.15 0.26 0.17 0.24 0.11 0.30 0.10 0.07 0.09 19 1 -0.03 0.09 0.20 -0.17 -0.13 0.37 -0.13 -0.00 0.12 20 1 -0.07 -0.10 -0.10 0.04 0.01 -0.22 -0.01 0.01 0.37 21 7 -0.13 0.03 0.01 0.02 -0.02 0.01 0.04 0.05 -0.00 22 8 -0.22 -0.03 0.04 -0.00 -0.03 0.04 0.07 0.09 -0.11 23 8 -0.12 0.12 0.01 0.02 -0.00 0.02 0.06 0.06 -0.11 24 1 0.01 -0.02 -0.03 0.15 -0.06 -0.02 -0.11 -0.09 0.20 7 8 9 A A A Frequencies -- 167.6734 207.2579 265.0510 Red. masses -- 3.6525 3.6743 1.3891 Frc consts -- 0.0605 0.0930 0.0575 IR Inten -- 13.0903 11.7051 1.9245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 -0.04 0.02 -0.05 0.03 0.02 -0.01 -0.01 2 6 -0.06 0.04 0.07 0.05 -0.05 0.18 0.02 0.01 -0.03 3 6 -0.03 0.01 0.08 0.04 -0.04 0.14 0.00 0.03 0.01 4 6 0.02 0.05 0.18 0.03 -0.04 0.11 -0.02 0.02 -0.02 5 6 0.02 0.08 0.05 0.03 -0.06 -0.05 -0.02 -0.01 -0.02 6 6 -0.03 0.07 -0.15 0.04 -0.07 -0.13 0.00 -0.02 0.02 7 1 -0.04 0.08 -0.32 0.04 -0.10 -0.31 0.00 -0.03 0.07 8 1 0.06 0.10 0.07 0.03 -0.07 -0.15 -0.04 -0.02 -0.03 9 1 0.06 0.05 0.30 0.05 -0.04 0.17 -0.04 0.03 -0.04 10 6 -0.04 -0.08 -0.04 0.03 0.06 -0.01 0.00 0.01 0.04 11 8 -0.01 -0.10 -0.08 -0.06 0.11 -0.08 0.04 -0.03 0.00 12 8 -0.06 -0.10 -0.14 0.09 0.09 -0.12 -0.03 -0.00 0.09 13 6 -0.03 0.00 0.04 0.08 0.01 -0.02 -0.04 -0.01 -0.09 14 6 0.11 0.03 0.01 -0.12 -0.03 0.03 0.02 0.01 -0.01 15 1 0.15 0.19 0.31 -0.11 -0.17 0.39 0.07 0.13 0.55 16 1 -0.12 -0.09 -0.11 -0.50 -0.01 -0.09 -0.44 -0.04 -0.18 17 1 0.42 0.02 -0.18 0.06 0.05 -0.15 0.48 -0.03 -0.26 18 1 0.07 0.09 0.11 0.20 -0.01 0.01 -0.16 -0.07 -0.15 19 1 -0.20 0.00 0.14 0.06 -0.03 0.03 0.05 0.05 -0.19 20 1 -0.10 0.03 0.10 0.07 -0.04 0.28 0.03 0.02 -0.07 21 7 0.03 0.00 0.00 -0.04 -0.01 -0.00 0.01 -0.00 -0.00 22 8 0.13 0.06 0.03 -0.11 -0.05 -0.04 -0.01 -0.02 -0.00 23 8 0.01 -0.12 0.00 -0.03 0.08 0.00 0.01 0.02 0.01 24 1 -0.16 0.17 -0.03 -0.11 0.01 0.03 0.06 -0.03 -0.01 10 11 12 A A A Frequencies -- 280.7057 310.4673 333.9608 Red. masses -- 4.4879 6.1478 5.0942 Frc consts -- 0.2084 0.3491 0.3347 IR Inten -- 2.2740 0.8914 6.4114 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.07 0.01 -0.09 0.03 0.02 0.01 0.00 0.03 2 6 0.11 0.04 0.04 -0.02 0.18 0.09 -0.02 -0.03 -0.15 3 6 0.01 0.11 0.05 0.03 0.17 0.05 -0.04 -0.02 -0.00 4 6 -0.06 0.08 0.07 -0.13 0.11 -0.03 -0.14 -0.04 0.13 5 6 -0.07 -0.06 -0.06 -0.17 -0.00 0.03 -0.17 -0.09 -0.11 6 6 0.04 -0.13 -0.07 -0.16 -0.01 0.05 -0.12 -0.09 -0.04 7 1 0.03 -0.24 -0.17 -0.16 -0.04 0.05 -0.12 -0.19 -0.04 8 1 -0.17 -0.11 -0.13 -0.21 -0.02 0.02 -0.18 -0.10 -0.21 9 1 -0.12 0.14 0.14 -0.27 0.19 -0.12 -0.17 0.03 0.35 10 6 -0.02 0.01 -0.01 0.15 0.09 -0.01 -0.02 -0.00 -0.00 11 8 0.14 -0.10 -0.03 0.25 0.02 -0.04 -0.14 0.07 -0.00 12 8 -0.17 -0.06 -0.06 0.11 0.03 -0.05 0.06 -0.00 0.00 13 6 -0.16 0.03 0.07 0.15 -0.13 0.02 0.09 -0.14 0.01 14 6 0.03 0.08 -0.01 0.16 -0.15 0.01 0.14 -0.16 0.01 15 1 0.03 0.22 -0.32 0.17 -0.09 -0.06 0.15 -0.06 -0.00 16 1 0.36 0.01 0.08 0.25 -0.18 0.03 0.19 -0.19 0.01 17 1 -0.10 0.02 0.12 0.15 -0.17 0.03 0.19 -0.19 0.00 18 1 -0.11 0.12 0.12 0.22 -0.14 0.04 0.11 -0.16 0.01 19 1 -0.29 0.04 0.14 0.15 -0.16 0.04 0.11 -0.16 0.01 20 1 0.21 0.09 0.05 0.01 0.19 0.15 -0.06 -0.06 -0.32 21 7 0.06 -0.01 0.01 -0.11 -0.07 -0.04 0.08 0.12 0.07 22 8 -0.10 -0.09 -0.04 -0.10 -0.06 -0.01 0.10 0.13 0.02 23 8 0.08 0.18 0.04 -0.12 -0.12 -0.04 0.09 0.17 0.03 24 1 0.11 -0.05 0.02 -0.12 -0.06 0.00 0.15 0.06 0.05 13 14 15 A A A Frequencies -- 370.8332 385.7311 441.6235 Red. masses -- 3.3786 4.4313 4.4275 Frc consts -- 0.2737 0.3885 0.5088 IR Inten -- 3.1680 12.4300 1.6641 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.08 -0.05 0.01 -0.00 0.01 0.01 -0.25 2 6 0.04 0.01 0.13 -0.02 -0.04 0.05 -0.00 -0.00 -0.02 3 6 -0.03 0.00 -0.15 -0.01 -0.08 -0.18 0.01 0.03 0.32 4 6 -0.02 0.02 -0.11 -0.10 -0.09 0.01 -0.07 -0.05 -0.17 5 6 0.01 0.06 0.22 -0.10 -0.06 0.14 -0.06 0.01 0.11 6 6 0.03 -0.02 -0.12 -0.12 -0.08 -0.12 -0.07 0.01 0.01 7 1 0.02 -0.08 -0.33 -0.13 -0.16 -0.34 -0.06 -0.01 0.14 8 1 -0.01 0.08 0.43 -0.07 -0.03 0.26 -0.04 0.03 0.18 9 1 -0.03 -0.00 -0.24 -0.15 -0.04 0.08 -0.12 -0.12 -0.67 10 6 -0.04 0.02 -0.04 0.06 -0.06 -0.06 -0.00 -0.04 0.14 11 8 -0.11 0.08 0.04 0.19 -0.12 0.04 -0.04 -0.06 -0.05 12 8 -0.03 0.01 0.05 0.08 -0.01 0.05 0.04 -0.05 -0.08 13 6 -0.03 -0.10 -0.00 0.09 0.12 -0.04 0.07 0.04 0.00 14 6 0.10 -0.09 -0.00 -0.13 0.11 -0.01 -0.03 0.02 0.01 15 1 0.12 0.08 0.02 -0.16 -0.17 0.07 -0.05 -0.12 -0.01 16 1 0.15 -0.15 -0.01 -0.30 0.22 -0.02 -0.08 0.07 0.01 17 1 0.21 -0.16 -0.02 -0.24 0.21 -0.02 -0.13 0.08 0.02 18 1 -0.07 -0.12 -0.02 0.02 0.11 -0.07 0.14 0.07 0.03 19 1 0.03 -0.09 -0.04 0.12 0.14 -0.07 -0.01 0.02 0.06 20 1 0.11 0.06 0.46 -0.05 -0.04 0.28 -0.05 -0.03 -0.19 21 7 0.05 -0.01 -0.02 0.01 0.07 0.04 0.07 0.04 -0.08 22 8 -0.03 -0.06 -0.01 0.05 0.10 0.02 0.02 -0.01 0.05 23 8 0.05 0.06 0.04 0.01 0.07 0.00 0.05 0.07 0.08 24 1 -0.10 0.11 -0.07 -0.08 0.12 0.01 0.04 0.03 -0.22 16 17 18 A A A Frequencies -- 468.2095 527.5251 582.3747 Red. masses -- 6.5658 4.9463 2.8346 Frc consts -- 0.8480 0.8110 0.5664 IR Inten -- 8.1413 2.1128 2.9457 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.09 0.13 -0.08 0.00 -0.04 -0.01 0.16 2 6 0.10 -0.14 -0.00 0.15 0.05 -0.01 -0.06 0.03 -0.12 3 6 0.07 -0.08 0.10 -0.03 0.14 -0.02 0.00 0.04 0.09 4 6 0.01 -0.17 -0.05 -0.03 0.20 -0.03 0.04 0.03 -0.07 5 6 0.04 -0.13 0.08 -0.03 0.01 0.02 0.05 -0.01 0.13 6 6 0.05 -0.12 -0.02 0.17 -0.15 0.01 0.01 -0.04 -0.11 7 1 0.04 -0.18 -0.14 0.16 -0.31 -0.19 0.01 -0.04 -0.52 8 1 0.06 -0.12 0.08 -0.25 -0.10 -0.04 0.01 -0.05 -0.05 9 1 -0.01 -0.19 -0.25 -0.08 0.24 -0.06 -0.01 -0.03 -0.50 10 6 0.07 0.16 0.02 -0.07 -0.12 0.03 0.00 0.00 0.01 11 8 0.14 0.12 -0.05 -0.15 -0.09 0.02 0.00 0.00 -0.00 12 8 -0.13 0.09 -0.03 0.06 -0.10 0.00 0.00 0.00 -0.00 13 6 -0.20 -0.06 0.03 0.12 0.03 -0.02 0.00 -0.00 0.00 14 6 0.05 -0.02 -0.00 -0.02 0.01 0.00 0.00 -0.00 0.00 15 1 0.10 0.33 -0.06 -0.04 -0.21 0.03 0.00 -0.00 -0.00 16 1 0.23 -0.15 0.01 -0.13 0.09 -0.00 0.00 -0.00 0.00 17 1 0.22 -0.15 -0.00 -0.13 0.09 0.01 0.00 -0.00 0.00 18 1 -0.15 -0.06 0.05 0.09 0.04 -0.02 0.01 0.00 0.00 19 1 -0.20 -0.07 0.03 0.09 0.04 -0.00 -0.00 -0.00 0.01 20 1 0.08 -0.15 0.06 0.39 0.18 0.14 -0.09 0.00 -0.48 21 7 -0.12 0.14 -0.02 -0.11 0.07 -0.01 -0.03 -0.05 0.20 22 8 0.08 0.26 0.10 0.02 0.15 0.05 -0.01 0.00 -0.08 23 8 -0.17 -0.08 -0.05 -0.14 -0.09 -0.05 0.02 0.00 -0.08 24 1 0.09 -0.04 -0.07 0.20 -0.15 0.00 0.09 0.18 0.19 19 20 21 A A A Frequencies -- 632.3634 680.0713 709.1113 Red. masses -- 6.7663 2.4766 5.7913 Frc consts -- 1.5942 0.6749 1.7158 IR Inten -- 14.1212 91.6241 48.2423 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.06 0.05 0.04 0.05 -0.11 0.15 0.23 0.09 2 6 0.15 -0.30 -0.02 0.06 0.03 0.01 0.18 0.11 -0.02 3 6 -0.13 -0.11 0.05 0.06 0.01 -0.03 0.24 0.00 0.01 4 6 -0.23 -0.05 0.02 0.01 -0.03 -0.03 -0.03 -0.16 0.05 5 6 -0.19 0.39 -0.03 0.00 -0.05 -0.03 -0.07 -0.03 0.05 6 6 0.12 0.16 -0.02 -0.07 0.00 -0.01 -0.17 0.07 0.02 7 1 0.10 -0.17 -0.06 -0.06 0.07 0.49 -0.19 -0.16 -0.43 8 1 -0.17 0.39 -0.12 0.06 0.04 0.38 0.15 0.02 -0.35 9 1 0.00 -0.22 -0.04 -0.02 0.06 0.31 -0.19 -0.11 -0.22 10 6 -0.04 0.04 0.03 0.03 -0.00 0.12 0.11 -0.08 -0.11 11 8 0.09 -0.05 -0.01 -0.04 0.01 -0.04 -0.11 0.08 0.03 12 8 0.01 0.05 -0.02 -0.01 -0.04 -0.03 -0.01 -0.14 0.05 13 6 0.03 -0.00 -0.00 -0.02 0.00 -0.00 -0.07 -0.00 0.01 14 6 0.01 -0.03 0.00 -0.01 0.01 -0.00 -0.03 0.06 -0.01 15 1 0.01 -0.03 0.00 -0.01 0.01 0.00 -0.03 0.06 -0.01 16 1 0.02 -0.02 0.00 -0.01 0.03 0.00 -0.04 0.05 -0.01 17 1 0.01 -0.03 0.00 -0.01 0.01 0.01 -0.04 0.08 -0.01 18 1 0.06 -0.01 0.00 -0.00 0.03 0.01 -0.14 0.01 -0.01 19 1 0.04 -0.02 0.00 -0.05 -0.00 0.02 -0.09 0.05 -0.01 20 1 0.15 -0.30 -0.05 0.07 0.05 0.37 -0.00 0.01 -0.14 21 7 -0.01 -0.01 0.10 -0.04 -0.04 0.21 0.05 0.09 -0.08 22 8 -0.06 -0.02 -0.05 -0.02 0.02 -0.08 -0.14 -0.02 -0.00 23 8 0.01 -0.09 -0.06 0.01 -0.02 -0.08 0.01 -0.14 -0.00 24 1 0.14 0.23 0.06 0.26 0.41 -0.03 0.22 -0.02 0.06 22 23 24 A A A Frequencies -- 755.1175 811.9092 820.3755 Red. masses -- 4.3367 1.7733 1.1279 Frc consts -- 1.4569 0.6887 0.4473 IR Inten -- 6.4679 47.0540 1.7729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.12 0.02 0.01 0.12 -0.00 -0.00 -0.02 2 6 -0.03 0.01 -0.11 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.17 -0.00 -0.00 -0.01 0.00 0.00 0.01 4 6 0.01 -0.02 -0.02 -0.01 0.01 -0.05 -0.00 -0.00 0.01 5 6 0.00 0.02 0.04 -0.01 -0.02 -0.02 -0.00 0.00 0.00 6 6 -0.02 0.03 0.04 0.04 -0.05 -0.12 -0.00 0.01 0.01 7 1 -0.03 -0.04 -0.55 0.05 0.02 0.43 -0.01 -0.00 -0.04 8 1 0.03 -0.01 -0.22 -0.03 0.04 0.56 0.00 -0.00 -0.07 9 1 0.02 -0.00 0.12 -0.01 0.05 0.14 -0.00 -0.01 -0.03 10 6 0.05 0.06 0.43 0.00 0.01 0.05 -0.00 -0.01 -0.03 11 8 -0.01 -0.01 -0.12 -0.00 -0.00 -0.01 -0.00 0.00 0.01 12 8 -0.01 -0.02 -0.09 -0.00 -0.00 -0.01 0.00 0.00 0.03 13 6 -0.01 -0.00 -0.02 0.00 -0.00 -0.02 -0.01 -0.01 -0.07 14 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.04 15 1 0.00 0.02 0.03 0.00 0.00 0.04 0.02 0.02 0.18 16 1 0.00 0.08 0.03 -0.01 0.10 0.03 -0.02 0.45 0.13 17 1 0.01 -0.07 0.05 0.01 -0.08 0.05 0.05 -0.40 0.23 18 1 0.08 0.11 0.05 0.03 0.10 0.04 0.10 0.47 0.16 19 1 -0.08 -0.09 0.09 -0.02 -0.09 0.07 -0.06 -0.41 0.29 20 1 -0.00 0.05 0.37 -0.05 -0.05 -0.45 0.01 0.00 0.03 21 7 0.03 0.02 -0.09 0.05 0.08 -0.07 -0.01 -0.02 0.01 22 8 -0.01 -0.02 0.02 -0.07 0.02 0.02 0.01 -0.00 -0.00 23 8 0.01 -0.01 0.03 0.02 -0.07 0.01 -0.01 0.01 -0.00 24 1 0.14 -0.33 0.08 -0.34 0.17 0.09 0.03 -0.01 -0.02 25 26 27 A A A Frequencies -- 831.6160 878.1206 896.4743 Red. masses -- 6.0800 2.9089 7.1298 Frc consts -- 2.4774 1.3216 3.3760 IR Inten -- 38.9331 45.9841 63.9924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.11 0.02 0.02 0.01 -0.17 -0.21 -0.11 2 6 0.09 -0.01 0.01 0.01 0.03 -0.01 -0.14 -0.09 0.01 3 6 0.13 -0.01 -0.02 0.02 -0.01 0.00 -0.02 -0.05 0.01 4 6 -0.06 -0.01 -0.02 0.00 0.02 -0.01 0.01 0.18 -0.01 5 6 -0.08 0.13 -0.02 -0.02 0.01 -0.00 -0.07 0.11 -0.01 6 6 -0.00 0.04 -0.09 -0.02 -0.00 -0.01 0.10 -0.04 0.07 7 1 -0.00 0.08 0.21 -0.02 -0.04 0.01 0.10 -0.03 -0.06 8 1 -0.03 0.20 0.31 -0.03 0.01 0.05 -0.39 -0.06 -0.22 9 1 -0.08 0.02 0.06 -0.02 0.04 0.01 0.04 0.16 -0.04 10 6 0.18 -0.03 0.04 -0.01 -0.08 0.01 0.27 -0.04 -0.04 11 8 -0.04 0.13 -0.03 -0.04 -0.11 0.02 0.01 0.20 -0.02 12 8 0.02 -0.19 0.01 0.22 0.12 -0.04 0.11 -0.23 0.03 13 6 -0.06 -0.02 0.01 -0.17 -0.05 0.02 -0.12 -0.08 0.02 14 6 -0.02 0.07 -0.00 -0.12 0.06 0.00 -0.07 0.14 -0.01 15 1 -0.03 0.03 -0.02 -0.03 0.75 -0.10 -0.05 0.32 -0.03 16 1 -0.06 0.06 -0.02 0.25 -0.18 0.04 -0.00 0.11 -0.00 17 1 -0.06 0.13 -0.02 0.24 -0.18 -0.04 -0.00 0.09 -0.02 18 1 -0.11 -0.03 -0.00 0.07 -0.19 0.03 -0.10 -0.08 0.02 19 1 -0.11 0.04 -0.01 0.07 -0.19 0.00 -0.09 -0.09 0.02 20 1 0.10 -0.03 -0.39 0.02 0.03 -0.02 -0.18 -0.10 0.22 21 7 -0.15 -0.22 -0.06 -0.01 -0.02 -0.01 0.10 0.15 0.09 22 8 0.24 -0.05 0.03 0.02 -0.01 0.00 -0.13 0.05 -0.02 23 8 -0.15 0.20 0.02 -0.02 0.01 0.00 0.13 -0.09 -0.00 24 1 -0.41 -0.16 0.03 0.01 -0.01 0.01 -0.09 -0.02 -0.06 28 29 30 A A A Frequencies -- 925.1825 941.3960 1018.1430 Red. masses -- 2.0713 2.4374 3.3563 Frc consts -- 1.0446 1.2727 2.0499 IR Inten -- 71.5282 32.4566 18.8778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.11 0.09 -0.06 -0.12 -0.05 0.07 0.18 0.06 2 6 0.08 -0.06 -0.11 0.17 -0.09 0.09 -0.00 -0.21 -0.06 3 6 0.01 0.02 0.10 0.01 0.02 -0.10 -0.04 -0.05 0.05 4 6 0.03 0.03 -0.07 0.05 0.08 0.04 0.12 0.23 -0.05 5 6 0.01 0.02 -0.04 0.02 -0.01 0.04 -0.01 -0.08 0.05 6 6 -0.12 0.06 -0.04 -0.16 0.06 -0.00 -0.12 -0.05 -0.01 7 1 -0.12 0.23 -0.13 -0.16 0.25 0.10 -0.13 -0.16 0.17 8 1 0.13 0.15 0.44 0.08 -0.05 -0.43 -0.25 -0.22 -0.15 9 1 0.08 0.06 0.22 -0.01 0.07 -0.25 0.10 0.27 -0.04 10 6 -0.02 -0.01 -0.07 -0.03 0.01 0.06 0.01 0.01 -0.02 11 8 -0.00 -0.01 0.02 -0.01 -0.03 -0.01 0.01 0.03 -0.00 12 8 -0.01 0.01 0.01 -0.00 0.02 -0.01 0.02 -0.02 0.00 13 6 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.03 0.01 0.00 14 6 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.02 -0.01 -0.00 15 1 0.00 -0.02 0.01 0.00 -0.01 -0.00 0.01 -0.10 0.01 16 1 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.04 0.01 -0.01 17 1 -0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.03 0.01 0.01 18 1 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.04 0.04 0.01 19 1 0.00 0.00 0.00 0.00 0.01 -0.00 -0.04 0.04 -0.01 20 1 0.34 0.08 0.43 0.33 -0.06 -0.51 -0.27 -0.32 0.36 21 7 0.02 0.04 -0.01 0.01 0.03 0.04 -0.01 -0.02 -0.08 22 8 -0.01 0.01 0.01 -0.02 0.02 -0.00 0.04 -0.04 0.01 23 8 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.04 0.02 0.01 24 1 0.24 -0.39 0.07 -0.37 0.06 -0.06 0.02 0.41 0.08 31 32 33 A A A Frequencies -- 1024.5667 1029.8088 1068.0428 Red. masses -- 1.5838 2.4053 1.4441 Frc consts -- 0.9796 1.5029 0.9706 IR Inten -- 30.5819 68.2708 3.4830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.05 0.03 0.05 -0.02 -0.01 -0.00 -0.01 2 6 0.00 0.02 -0.09 0.01 -0.04 0.06 0.02 0.00 0.01 3 6 -0.02 0.02 0.02 -0.05 0.01 -0.01 0.02 0.01 0.05 4 6 -0.04 -0.05 0.02 0.03 0.03 -0.01 -0.02 -0.03 -0.17 5 6 0.02 -0.01 0.08 0.02 -0.04 -0.05 0.01 0.01 0.08 6 6 0.03 -0.00 -0.09 -0.05 0.01 0.05 0.01 0.01 0.04 7 1 0.05 0.21 0.50 -0.06 -0.09 -0.31 0.00 -0.06 -0.18 8 1 0.04 -0.08 -0.49 0.04 0.03 0.32 -0.01 -0.06 -0.33 9 1 -0.07 -0.05 -0.07 0.07 0.01 0.01 0.03 0.14 0.84 10 6 -0.01 0.01 -0.01 -0.03 0.03 0.01 -0.01 -0.00 -0.02 11 8 0.00 0.00 0.00 0.01 0.02 -0.01 -0.00 -0.00 0.00 12 8 -0.04 -0.02 0.01 -0.10 -0.03 0.01 -0.01 0.01 0.00 13 6 0.07 -0.07 0.00 0.18 -0.16 0.00 0.01 -0.00 -0.00 14 6 -0.04 0.06 -0.01 -0.09 0.15 -0.01 -0.00 0.00 0.00 15 1 -0.02 0.21 -0.03 -0.04 0.48 -0.06 -0.00 0.01 -0.00 16 1 0.04 0.05 0.01 0.10 0.11 0.03 0.01 -0.00 0.00 17 1 0.04 0.04 -0.03 0.09 0.10 -0.07 0.01 -0.00 -0.00 18 1 0.10 -0.12 -0.01 0.24 -0.28 -0.02 0.01 -0.01 -0.00 19 1 0.10 -0.12 0.02 0.24 -0.27 0.05 0.01 -0.01 0.00 20 1 0.22 0.15 0.38 -0.09 -0.11 -0.24 -0.00 -0.01 -0.19 21 7 0.01 0.01 -0.03 -0.01 -0.01 0.00 0.00 -0.00 0.01 22 8 0.00 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 23 8 -0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 24 1 -0.13 0.22 0.05 0.13 -0.08 -0.02 -0.20 0.11 -0.02 34 35 36 A A A Frequencies -- 1076.0964 1117.3112 1138.9443 Red. masses -- 1.4195 2.1246 1.7990 Frc consts -- 0.9684 1.5627 1.3750 IR Inten -- 54.7894 124.3563 7.5057 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.00 0.02 0.04 0.00 -0.03 0.02 -0.00 2 6 -0.04 0.02 0.08 0.01 -0.05 0.05 0.02 -0.04 -0.00 3 6 0.00 -0.01 -0.02 -0.13 0.05 -0.00 0.08 -0.01 -0.00 4 6 0.05 0.01 -0.03 -0.13 -0.00 -0.01 -0.05 0.03 0.00 5 6 -0.04 0.05 0.06 0.10 -0.11 0.01 -0.00 -0.03 0.00 6 6 -0.04 -0.02 -0.11 0.04 0.06 -0.02 0.06 0.02 -0.01 7 1 -0.03 0.02 0.36 0.07 0.59 -0.10 0.08 0.35 -0.02 8 1 -0.06 0.00 -0.25 0.20 -0.08 0.01 -0.15 -0.10 0.02 9 1 0.20 -0.06 0.11 -0.44 0.22 0.07 -0.31 0.21 -0.02 10 6 0.00 -0.00 0.00 -0.02 0.04 -0.00 0.02 -0.02 -0.00 11 8 0.00 0.00 -0.00 0.02 0.03 -0.01 -0.01 0.00 0.00 12 8 -0.01 0.01 -0.00 0.09 -0.07 0.00 -0.06 -0.02 0.01 13 6 0.01 -0.00 -0.00 -0.07 -0.03 0.01 0.09 0.14 -0.03 14 6 -0.00 0.00 -0.00 0.03 0.03 -0.01 -0.10 -0.10 0.02 15 1 -0.00 0.01 -0.00 0.01 -0.11 0.01 -0.03 0.34 -0.04 16 1 0.00 0.00 0.00 -0.08 0.07 -0.02 0.25 -0.28 0.07 17 1 0.00 -0.00 -0.00 -0.08 0.08 0.02 0.24 -0.30 -0.04 18 1 0.00 -0.00 -0.00 -0.02 -0.03 0.02 0.07 0.14 -0.03 19 1 0.00 -0.00 0.00 -0.02 -0.03 -0.01 0.07 0.14 -0.01 20 1 -0.23 -0.08 -0.19 0.02 -0.06 -0.17 -0.27 -0.17 0.07 21 7 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 0.02 22 8 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 23 8 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 24 1 0.63 -0.46 0.01 0.42 -0.07 0.03 -0.02 -0.21 -0.04 37 38 39 A A A Frequencies -- 1151.2884 1169.6192 1186.0193 Red. masses -- 1.7842 1.6812 1.5162 Frc consts -- 1.3934 1.3550 1.2565 IR Inten -- 37.9053 108.9219 8.0327 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.01 -0.08 -0.09 0.02 -0.00 -0.00 0.00 2 6 -0.02 0.02 0.03 0.02 0.00 0.03 0.00 0.00 -0.00 3 6 -0.11 0.03 -0.00 0.10 -0.02 -0.02 0.00 0.00 0.00 4 6 0.02 -0.03 0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.00 5 6 0.03 0.01 -0.01 -0.03 0.02 -0.01 -0.00 0.00 -0.00 6 6 -0.05 -0.01 0.02 0.03 0.01 0.03 0.00 0.00 0.00 7 1 -0.07 -0.24 -0.04 0.04 0.22 -0.12 0.00 0.00 -0.00 8 1 0.21 0.10 -0.00 -0.20 -0.04 0.04 -0.00 -0.00 0.00 9 1 0.23 -0.18 0.03 -0.12 0.08 -0.02 -0.00 0.00 0.00 10 6 0.01 0.02 -0.00 0.02 -0.03 0.00 0.00 0.00 0.00 11 8 0.02 0.05 -0.01 -0.02 -0.03 0.01 -0.00 -0.00 -0.00 12 8 0.03 -0.09 0.01 -0.04 0.07 -0.01 -0.01 -0.01 -0.05 13 6 0.02 0.11 -0.01 0.01 -0.04 0.00 0.02 0.02 0.17 14 6 -0.07 -0.07 0.02 0.02 0.02 -0.00 -0.01 -0.01 -0.12 15 1 -0.02 0.24 -0.03 0.01 -0.07 0.01 0.02 0.03 0.24 16 1 0.17 -0.21 0.05 -0.05 0.06 -0.01 0.01 0.40 0.05 17 1 0.17 -0.22 -0.02 -0.05 0.07 0.00 0.00 -0.37 0.15 18 1 0.02 0.12 -0.02 -0.01 -0.03 0.00 -0.50 -0.18 -0.07 19 1 0.03 0.12 -0.02 -0.02 -0.03 0.01 0.48 0.14 -0.20 20 1 0.28 0.15 -0.14 -0.17 -0.09 -0.05 -0.00 -0.00 -0.00 21 7 0.02 0.02 -0.05 0.03 0.04 -0.06 0.00 0.00 -0.00 22 8 0.01 -0.02 0.01 0.03 -0.05 0.01 0.00 -0.00 -0.00 23 8 -0.04 0.00 0.00 -0.05 0.01 0.00 -0.00 0.00 -0.00 24 1 0.32 0.50 0.13 0.53 0.67 0.19 -0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1207.0477 1299.7029 1307.7138 Red. masses -- 1.1434 2.0321 1.1059 Frc consts -- 0.9815 2.0225 1.1142 IR Inten -- 21.1486 473.2562 2.1450 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.01 -0.00 0.07 -0.01 0.00 -0.00 -0.00 2 6 -0.03 -0.02 0.00 -0.07 -0.03 0.03 -0.00 0.00 0.00 3 6 0.04 0.00 -0.00 -0.06 -0.07 0.01 -0.00 -0.00 -0.00 4 6 -0.02 0.03 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 5 6 0.05 0.04 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 6 6 -0.02 -0.01 -0.01 0.01 0.04 -0.01 -0.00 0.00 -0.00 7 1 -0.04 -0.44 0.11 0.01 -0.15 0.04 -0.00 0.00 0.00 8 1 0.59 0.28 -0.08 -0.07 -0.06 0.02 -0.00 -0.00 -0.00 9 1 -0.44 0.31 -0.03 -0.28 0.22 0.00 -0.00 -0.00 -0.00 10 6 -0.00 -0.00 0.00 0.17 -0.12 0.00 -0.00 0.00 0.00 11 8 -0.00 -0.01 0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.01 -0.00 -0.06 0.10 -0.01 0.00 0.00 0.03 13 6 0.00 -0.00 0.00 0.04 -0.03 -0.00 0.00 0.00 0.02 14 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.08 15 1 0.00 -0.01 0.00 -0.00 0.02 -0.00 0.01 0.01 0.11 16 1 -0.00 0.01 -0.00 0.02 0.02 0.02 0.00 0.25 0.02 17 1 -0.00 0.01 0.00 0.02 0.02 -0.03 0.00 -0.24 0.08 18 1 0.01 -0.01 0.00 -0.21 0.13 -0.01 0.51 -0.41 0.01 19 1 0.01 -0.01 0.00 -0.21 0.13 0.01 -0.51 0.41 -0.01 20 1 -0.21 -0.10 0.06 0.68 0.31 -0.18 0.00 0.00 0.00 21 7 0.00 0.00 -0.00 0.00 -0.01 -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 0.01 0.02 0.02 0.14 -0.10 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1322.3052 1365.1411 1395.2089 Red. masses -- 2.2741 2.9863 6.6958 Frc consts -- 2.3427 3.2790 7.6795 IR Inten -- 163.3306 108.0707 310.0221 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.11 0.00 0.24 -0.13 -0.00 -0.10 0.04 0.01 2 6 -0.02 0.03 -0.02 -0.16 0.05 0.01 0.03 -0.05 0.01 3 6 -0.09 0.05 0.00 0.06 -0.15 0.02 0.04 0.02 -0.00 4 6 -0.05 0.03 -0.00 0.10 -0.01 -0.00 -0.03 0.03 -0.00 5 6 0.00 -0.02 -0.00 -0.04 0.03 -0.01 -0.03 0.03 -0.00 6 6 -0.06 -0.01 0.02 -0.07 0.07 0.00 0.00 -0.11 0.02 7 1 -0.04 0.49 -0.15 -0.06 0.32 -0.14 0.01 0.25 -0.06 8 1 0.28 0.10 -0.02 -0.33 -0.09 0.04 0.30 0.19 -0.04 9 1 0.28 -0.20 0.02 -0.42 0.35 -0.02 0.17 -0.10 0.01 10 6 0.14 -0.11 0.00 -0.09 0.07 -0.00 0.01 -0.02 0.00 11 8 -0.02 -0.00 0.00 0.02 0.01 -0.00 -0.01 -0.01 0.00 12 8 -0.03 0.07 -0.01 0.01 -0.04 0.01 -0.01 0.01 -0.00 13 6 0.03 -0.03 0.00 -0.02 0.03 -0.00 0.01 -0.01 0.00 14 6 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 15 1 -0.00 0.02 -0.00 0.00 -0.05 0.01 -0.00 0.01 -0.00 16 1 0.01 0.02 0.02 -0.01 -0.04 -0.02 0.01 0.01 0.00 17 1 0.01 0.02 -0.02 -0.00 -0.03 0.03 0.00 0.00 -0.01 18 1 -0.18 0.11 -0.00 0.17 -0.12 -0.00 -0.03 0.02 0.00 19 1 -0.18 0.11 0.01 0.18 -0.12 0.00 -0.03 0.02 -0.00 20 1 -0.44 -0.15 0.13 0.25 0.26 -0.01 0.12 -0.02 -0.08 21 7 -0.00 -0.00 0.00 -0.02 -0.04 -0.02 -0.21 -0.32 -0.17 22 8 -0.00 0.02 0.00 -0.02 0.06 0.01 -0.13 0.28 0.05 23 8 -0.02 -0.00 -0.01 0.01 -0.01 -0.00 0.32 -0.01 0.07 24 1 -0.26 0.12 -0.02 -0.12 0.19 -0.00 0.37 0.42 0.11 46 47 48 A A A Frequencies -- 1417.0216 1445.4993 1455.6696 Red. masses -- 1.3851 1.3701 2.2034 Frc consts -- 1.6387 1.6867 2.7509 IR Inten -- 21.3010 17.8585 114.6013 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.00 0.01 -0.00 0.02 -0.08 0.02 2 6 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.04 -0.00 3 6 0.02 -0.01 -0.00 -0.01 -0.01 0.00 -0.05 0.16 -0.02 4 6 0.02 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.10 0.01 5 6 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.09 -0.03 -0.00 6 6 -0.00 0.01 -0.00 0.00 -0.02 0.00 -0.02 0.19 -0.03 7 1 -0.01 -0.03 0.00 0.01 0.05 -0.01 -0.05 -0.56 0.09 8 1 -0.09 -0.03 0.01 0.07 0.03 -0.01 -0.56 -0.33 0.09 9 1 -0.07 0.05 -0.00 0.03 -0.02 0.00 -0.14 -0.00 0.01 10 6 -0.09 0.04 0.00 0.04 -0.02 -0.00 0.05 -0.02 -0.00 11 8 0.02 0.01 -0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.00 12 8 0.05 -0.02 -0.00 -0.03 0.00 0.00 -0.00 0.01 -0.00 13 6 0.06 -0.10 0.01 -0.04 0.08 -0.01 -0.01 0.02 -0.00 14 6 -0.02 -0.07 0.01 0.06 -0.13 0.01 0.01 -0.01 0.00 15 1 0.04 0.40 -0.05 0.13 0.51 -0.08 0.01 0.03 -0.01 16 1 -0.06 0.28 0.12 -0.32 0.36 0.06 -0.04 0.02 -0.00 17 1 -0.09 0.24 -0.17 -0.33 0.34 -0.10 -0.04 0.02 0.01 18 1 -0.38 0.39 0.06 0.24 -0.21 -0.04 0.04 -0.06 -0.02 19 1 -0.39 0.37 -0.09 0.25 -0.20 0.04 0.04 -0.06 0.02 20 1 -0.05 -0.01 0.01 0.05 0.02 -0.01 -0.26 -0.16 0.08 21 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.05 -0.02 22 8 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.02 0.04 0.01 23 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.00 0.01 24 1 -0.01 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.04 0.03 49 50 51 A A A Frequencies -- 1505.1413 1505.9899 1512.7564 Red. masses -- 5.7458 1.0389 1.0594 Frc consts -- 7.6693 1.3882 1.4284 IR Inten -- 218.1019 9.4079 2.0427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 2 6 0.15 0.20 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.06 -0.31 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.24 0.11 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 0.37 0.13 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.15 -0.10 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 1 -0.18 -0.21 0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 1 -0.57 -0.29 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 0.03 -0.09 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 6 0.01 -0.02 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 11 8 0.02 0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 12 8 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 6 0.00 0.01 -0.00 -0.00 -0.00 -0.02 -0.00 -0.05 0.01 14 6 0.00 -0.00 0.00 -0.00 -0.01 -0.05 0.03 0.03 -0.01 15 1 0.00 0.00 -0.02 0.06 0.09 0.70 0.05 0.24 -0.03 16 1 -0.01 0.02 0.01 0.45 -0.22 0.04 -0.35 -0.32 -0.26 17 1 0.01 0.01 -0.01 -0.43 0.24 0.05 -0.30 -0.23 0.39 18 1 0.00 -0.04 -0.02 0.02 0.03 -0.01 0.21 0.30 0.20 19 1 0.00 -0.03 0.02 -0.02 -0.04 0.01 0.17 0.24 -0.30 20 1 -0.20 0.07 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 7 0.01 -0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 8 -0.01 0.02 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 0.09 -0.05 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 52 53 54 A A A Frequencies -- 1534.6488 1588.2907 1645.4087 Red. masses -- 1.0859 3.5751 6.3864 Frc consts -- 1.5068 5.3137 10.1871 IR Inten -- 9.8719 2.3871 103.2415 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.04 0.05 -0.00 0.07 0.07 -0.01 2 6 -0.00 -0.00 0.00 0.12 0.04 -0.02 -0.26 -0.24 0.05 3 6 -0.00 0.00 -0.00 -0.20 0.06 0.01 0.23 0.28 -0.05 4 6 -0.01 0.00 -0.00 0.22 -0.18 0.01 -0.13 -0.06 0.02 5 6 0.00 -0.00 0.00 0.00 0.18 -0.03 0.25 0.20 -0.04 6 6 -0.00 0.00 -0.00 -0.05 -0.21 0.03 -0.13 -0.24 0.03 7 1 -0.00 -0.01 0.00 -0.04 0.32 -0.05 -0.13 0.29 -0.05 8 1 0.00 -0.01 0.00 -0.26 0.10 -0.01 -0.35 -0.05 0.02 9 1 0.02 -0.01 0.00 -0.60 0.38 -0.01 0.06 -0.22 0.05 10 6 0.02 -0.00 -0.00 0.05 -0.02 -0.00 0.01 0.05 -0.01 11 8 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.04 -0.05 0.01 12 8 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 13 6 -0.06 -0.04 0.01 -0.01 0.00 0.00 0.01 -0.00 0.00 14 6 -0.02 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 -0.04 -0.19 0.03 -0.00 -0.01 0.00 -0.00 0.01 -0.00 16 1 0.25 0.24 0.18 0.00 0.01 0.01 -0.00 -0.01 -0.00 17 1 0.21 0.18 -0.28 0.00 0.01 -0.01 -0.00 -0.01 0.00 18 1 0.40 0.30 0.27 0.03 0.01 0.01 -0.03 0.01 -0.01 19 1 0.34 0.21 -0.40 0.03 0.00 -0.02 -0.03 0.01 0.01 20 1 0.01 0.00 -0.00 -0.22 -0.11 0.03 0.46 0.06 -0.05 21 7 0.00 -0.00 0.00 -0.01 0.02 0.00 0.04 0.03 0.01 22 8 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 23 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 24 1 0.00 -0.00 -0.00 -0.06 0.01 -0.00 -0.04 -0.08 0.00 55 56 57 A A A Frequencies -- 1691.8450 1798.2921 2902.6228 Red. masses -- 14.2087 12.2076 1.0756 Frc consts -- 23.9622 23.2596 5.3390 IR Inten -- 469.4401 454.8647 123.8574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.00 0.00 -0.01 0.00 0.01 0.01 -0.08 2 6 0.03 -0.02 -0.01 0.01 0.04 -0.00 0.00 0.00 -0.00 3 6 -0.03 0.02 0.00 -0.07 -0.10 0.02 -0.00 -0.00 0.00 4 6 0.03 -0.01 -0.00 0.01 0.03 -0.01 0.00 0.00 0.00 5 6 -0.04 -0.01 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 6 6 0.04 0.00 0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 7 1 0.06 0.05 -0.02 0.01 -0.02 0.00 0.01 0.00 0.00 8 1 0.06 0.04 -0.01 0.06 0.01 -0.00 0.00 -0.00 -0.00 9 1 -0.03 0.04 -0.00 0.07 0.01 -0.01 -0.00 -0.00 0.00 10 6 0.01 0.00 -0.00 0.40 0.68 -0.13 0.00 -0.00 -0.00 11 8 -0.00 -0.00 0.00 -0.27 -0.41 0.08 -0.00 -0.00 0.00 12 8 0.00 -0.00 -0.00 -0.00 -0.08 0.01 -0.00 0.00 0.00 13 6 -0.00 0.00 0.00 0.04 -0.00 -0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 15 1 0.00 0.00 0.00 -0.00 0.07 -0.01 0.00 0.00 -0.00 16 1 -0.00 -0.00 0.00 0.00 -0.03 0.00 -0.00 -0.00 0.00 17 1 -0.00 -0.00 0.00 0.00 -0.03 0.01 -0.00 -0.00 -0.00 18 1 0.00 0.00 0.00 -0.14 0.07 -0.05 -0.00 0.00 -0.00 19 1 0.00 0.00 -0.00 -0.13 0.08 0.06 0.00 0.00 0.00 20 1 -0.06 -0.07 0.03 -0.04 0.03 -0.00 -0.00 0.01 0.00 21 7 0.68 -0.46 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 22 8 -0.20 0.32 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 23 8 -0.37 0.06 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 24 1 0.03 -0.02 -0.00 0.00 0.00 -0.01 -0.11 -0.13 0.98 58 59 60 A A A Frequencies -- 3067.0212 3092.1671 3132.1546 Red. masses -- 1.0353 1.0578 1.1068 Frc consts -- 5.7379 5.9588 6.3972 IR Inten -- 15.8546 19.0064 0.2759 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 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 8 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 -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 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 12 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 0.00 0.04 0.05 -0.01 0.01 0.01 0.06 14 6 -0.01 0.05 -0.01 -0.01 -0.00 0.00 -0.01 -0.01 -0.07 15 1 0.56 -0.07 -0.04 0.09 -0.01 -0.01 -0.01 -0.00 -0.01 16 1 -0.18 -0.19 0.53 0.01 0.01 -0.04 -0.17 -0.18 0.48 17 1 -0.26 -0.31 -0.42 0.02 0.02 0.03 0.24 0.29 0.38 18 1 0.00 0.00 -0.00 -0.18 -0.24 0.64 0.13 0.16 -0.41 19 1 0.00 0.00 0.00 -0.29 -0.38 -0.51 -0.19 -0.26 -0.33 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 -- 3141.0538 3153.1289 3235.6947 Red. masses -- 1.1021 1.1088 1.0913 Frc consts -- 6.4065 6.4952 6.7315 IR Inten -- 26.1342 52.4292 5.6606 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 -0.05 -0.07 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 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 0.00 0.00 8 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.08 -0.19 0.03 9 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.55 0.79 -0.16 10 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 11 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 13 6 -0.01 -0.01 0.00 -0.01 -0.01 -0.07 -0.00 -0.00 0.00 14 6 -0.09 -0.02 0.01 -0.01 -0.01 -0.06 0.00 0.00 -0.00 15 1 0.81 -0.11 -0.06 0.00 -0.00 -0.01 0.00 -0.00 0.00 16 1 0.10 0.13 -0.36 -0.14 -0.16 0.41 -0.00 -0.00 0.00 17 1 0.16 0.21 0.29 0.21 0.25 0.33 -0.00 -0.00 -0.00 18 1 0.02 0.03 -0.08 -0.14 -0.19 0.47 0.00 0.00 -0.00 19 1 0.03 0.04 0.05 0.22 0.30 0.38 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 64 65 66 A A A Frequencies -- 3252.6964 3265.2455 3267.4101 Red. masses -- 1.0919 1.0954 1.0931 Frc consts -- 6.8065 6.8811 6.8759 IR Inten -- 7.4288 22.7599 24.9914 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 0.00 0.00 -0.00 -0.01 0.02 -0.00 0.03 -0.08 0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 0.03 -0.07 0.01 -0.01 0.03 -0.00 -0.00 0.01 -0.00 6 6 -0.03 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 7 1 0.40 -0.02 -0.01 0.88 -0.04 -0.01 0.25 -0.01 -0.00 8 1 -0.37 0.80 -0.11 0.16 -0.34 0.05 0.04 -0.09 0.01 9 1 0.12 0.16 -0.03 -0.02 -0.03 0.01 -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 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -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 -0.01 0.00 0.12 -0.25 0.01 -0.41 0.87 -0.05 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 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 -- 1613.707398 4576.505674 6096.694947 X 0.998897 -0.046920 -0.002064 Y 0.046909 0.998885 -0.005361 Z 0.002313 0.005259 0.999983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05367 0.01893 0.01421 Rotational constants (GHZ): 1.11838 0.39435 0.29602 Zero-point vibrational energy 485378.2 (Joules/Mol) 116.00818 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 45.46 62.66 93.66 107.15 140.43 (Kelvin) 182.31 241.24 298.20 381.35 403.87 446.69 480.50 533.55 554.98 635.40 673.65 758.99 837.91 909.83 978.47 1020.25 1086.45 1168.16 1180.34 1196.51 1263.42 1289.83 1331.13 1354.46 1464.88 1474.12 1481.67 1536.68 1548.26 1607.56 1638.69 1656.45 1682.82 1706.42 1736.67 1869.98 1881.51 1902.50 1964.13 2007.39 2038.78 2079.75 2094.38 2165.56 2166.78 2176.52 2208.02 2285.20 2367.38 2434.19 2587.34 4176.23 4412.76 4448.94 4506.47 4519.28 4536.65 4655.44 4679.90 4697.96 4701.07 Zero-point correction= 0.184871 (Hartree/Particle) Thermal correction to Energy= 0.198116 Thermal correction to Enthalpy= 0.199060 Thermal correction to Gibbs Free Energy= 0.143061 Sum of electronic and zero-point Energies= -704.118713 Sum of electronic and thermal Energies= -704.105468 Sum of electronic and thermal Enthalpies= -704.104524 Sum of electronic and thermal Free Energies= -704.160523 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.319 47.758 117.860 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.725 Rotational 0.889 2.981 32.176 Vibrational 122.542 41.797 43.959 Vibration 1 0.594 1.983 5.726 Vibration 2 0.595 1.980 5.091 Vibration 3 0.597 1.971 4.296 Vibration 4 0.599 1.966 4.031 Vibration 5 0.603 1.951 3.502 Vibration 6 0.611 1.926 2.995 Vibration 7 0.624 1.882 2.461 Vibration 8 0.641 1.830 2.068 Vibration 9 0.671 1.737 1.628 Vibration 10 0.680 1.709 1.529 Vibration 11 0.699 1.654 1.360 Vibration 12 0.715 1.608 1.241 Vibration 13 0.743 1.532 1.076 Vibration 14 0.754 1.501 1.017 Vibration 15 0.801 1.379 0.822 Vibration 16 0.825 1.321 0.743 Vibration 17 0.882 1.189 0.593 Vibration 18 0.939 1.069 0.481 Q Log10(Q) Ln(Q) Total Bot 0.157298D-65 -65.803277 -151.517645 Total V=0 0.170339D+20 19.231315 44.281739 Vib (Bot) 0.606890D-80 -80.216890 -184.706215 Vib (Bot) 1 0.655182D+01 0.816362 1.879743 Vib (Bot) 2 0.474916D+01 0.676617 1.557969 Vib (Bot) 3 0.317034D+01 0.501106 1.153839 Vib (Bot) 4 0.276760D+01 0.442104 1.017982 Vib (Bot) 5 0.210366D+01 0.322976 0.743679 Vib (Bot) 6 0.161020D+01 0.206879 0.476356 Vib (Bot) 7 0.120280D+01 0.080194 0.184653 Vib (Bot) 8 0.959351D+00 -0.018023 -0.041499 Vib (Bot) 9 0.730973D+00 -0.136099 -0.313379 Vib (Bot) 10 0.684667D+00 -0.164521 -0.378823 Vib (Bot) 11 0.608893D+00 -0.215459 -0.496113 Vib (Bot) 12 0.558117D+00 -0.253275 -0.583188 Vib (Bot) 13 0.490666D+00 -0.309214 -0.711992 Vib (Bot) 14 0.466847D+00 -0.330825 -0.761753 Vib (Bot) 15 0.390938D+00 -0.407893 -0.939207 Vib (Bot) 16 0.360796D+00 -0.442738 -1.019442 Vib (Bot) 17 0.303866D+00 -0.517318 -1.191168 Vib (Bot) 18 0.261033D+00 -0.583304 -1.343107 Vib (V=0) 0.657207D+05 4.817702 11.093169 Vib (V=0) 1 0.707087D+01 0.849473 1.955984 Vib (V=0) 2 0.527541D+01 0.722256 1.663057 Vib (V=0) 3 0.370953D+01 0.569318 1.310904 Vib (V=0) 4 0.331241D+01 0.520144 1.197675 Vib (V=0) 5 0.266226D+01 0.425251 0.979177 Vib (V=0) 6 0.218604D+01 0.339658 0.782092 Vib (V=0) 7 0.180259D+01 0.255896 0.589222 Vib (V=0) 8 0.158183D+01 0.199160 0.458582 Vib (V=0) 9 0.138562D+01 0.141644 0.326147 Vib (V=0) 10 0.134780D+01 0.129626 0.298475 Vib (V=0) 11 0.128788D+01 0.109874 0.252995 Vib (V=0) 12 0.124933D+01 0.096677 0.222607 Vib (V=0) 13 0.120054D+01 0.079376 0.182770 Vib (V=0) 14 0.118407D+01 0.073376 0.168954 Vib (V=0) 15 0.113469D+01 0.054877 0.126360 Vib (V=0) 16 0.111658D+01 0.047891 0.110273 Vib (V=0) 17 0.108509D+01 0.035467 0.081666 Vib (V=0) 18 0.106404D+01 0.026957 0.062071 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107905D+09 8.033041 18.496760 Rotational 0.240200D+07 6.380572 14.691810 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092089 0.000035244 0.000048982 2 6 -0.000043683 -0.000021320 0.000000396 3 6 0.000028781 -0.000010471 -0.000026046 4 6 -0.000013251 -0.000011770 -0.000003973 5 6 0.000016348 -0.000000784 0.000028106 6 6 -0.000081728 -0.000007484 -0.000019917 7 1 -0.000002150 0.000013955 0.000004944 8 1 -0.000016349 -0.000003928 -0.000006141 9 1 -0.000004516 -0.000014669 -0.000023597 10 6 -0.000133902 0.000012456 -0.000061071 11 8 0.000086205 -0.000026418 0.000058670 12 8 0.000043630 0.000002828 -0.000086288 13 6 0.000017361 -0.000022836 0.000133272 14 6 0.000022982 -0.000005425 -0.000017040 15 1 0.000011421 -0.000002732 0.000009473 16 1 0.000015791 0.000002264 0.000008148 17 1 0.000006406 0.000001972 0.000003492 18 1 -0.000001708 -0.000005657 -0.000024087 19 1 0.000002541 -0.000009530 -0.000017117 20 1 0.000008551 0.000013911 -0.000005977 21 7 -0.000001338 -0.000012703 0.000010508 22 8 -0.000023402 0.000022176 -0.000007518 23 8 -0.000024324 0.000027512 0.000001727 24 1 -0.000005755 0.000023410 -0.000008947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133902 RMS 0.000036022 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101800 RMS 0.000016391 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 --- 0.00151 0.00207 0.00270 0.00396 0.00657 Eigenvalues --- 0.01053 0.01306 0.01791 0.02035 0.02151 Eigenvalues --- 0.02185 0.02389 0.03042 0.03315 0.04464 Eigenvalues --- 0.04635 0.04672 0.04682 0.04924 0.06217 Eigenvalues --- 0.06559 0.07475 0.09574 0.10917 0.11245 Eigenvalues --- 0.11662 0.12157 0.12649 0.12940 0.13637 Eigenvalues --- 0.15904 0.16945 0.16983 0.18839 0.19212 Eigenvalues --- 0.19618 0.20293 0.21693 0.22187 0.23802 Eigenvalues --- 0.24427 0.27721 0.28856 0.29917 0.30461 Eigenvalues --- 0.31594 0.32715 0.34075 0.34264 0.34359 Eigenvalues --- 0.34996 0.35405 0.36335 0.37024 0.37164 Eigenvalues --- 0.37301 0.37574 0.38032 0.38512 0.42437 Eigenvalues --- 0.46477 0.48813 0.54154 0.63630 0.82624 Eigenvalues --- 0.86713 Angle between quadratic step and forces= 78.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00126950 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78434 -0.00004 0.00000 -0.00013 -0.00013 2.78421 R2 2.78768 -0.00005 0.00000 -0.00018 -0.00018 2.78750 R3 2.93174 0.00002 0.00000 0.00025 0.00025 2.93199 R4 2.10968 0.00002 0.00000 0.00004 0.00004 2.10972 R5 2.58773 -0.00001 0.00000 0.00001 0.00001 2.58774 R6 2.04741 -0.00001 0.00000 -0.00004 -0.00004 2.04737 R7 2.67809 -0.00001 0.00000 -0.00004 -0.00004 2.67805 R8 2.84881 -0.00001 0.00000 -0.00005 -0.00005 2.84876 R9 2.66294 -0.00003 0.00000 -0.00006 -0.00006 2.66288 R10 2.05271 -0.00001 0.00000 -0.00003 -0.00003 2.05268 R11 2.58754 0.00001 0.00000 0.00005 0.00005 2.58759 R12 2.04733 -0.00001 0.00000 -0.00002 -0.00002 2.04731 R13 2.04839 -0.00001 0.00000 -0.00003 -0.00003 2.04837 R14 2.29465 0.00010 0.00000 0.00015 0.00015 2.29481 R15 2.50891 -0.00005 0.00000 -0.00014 -0.00014 2.50877 R16 2.76300 0.00007 0.00000 0.00041 0.00041 2.76341 R17 2.86088 -0.00002 0.00000 -0.00009 -0.00009 2.86079 R18 2.06553 -0.00002 0.00000 -0.00009 -0.00009 2.06544 R19 2.06555 -0.00001 0.00000 -0.00003 -0.00003 2.06552 R20 2.06865 0.00000 0.00000 0.00002 0.00002 2.06866 R21 2.06793 -0.00000 0.00000 -0.00000 -0.00000 2.06793 R22 2.06792 -0.00000 0.00000 -0.00001 -0.00001 2.06791 R23 2.29994 0.00000 0.00000 -0.00001 -0.00001 2.29993 R24 2.29995 -0.00000 0.00000 -0.00001 -0.00001 2.29994 A1 2.05942 0.00003 0.00000 0.00015 0.00015 2.05958 A2 1.98410 -0.00001 0.00000 -0.00011 -0.00011 1.98399 A3 1.80233 0.00000 0.00000 0.00018 0.00018 1.80252 A4 1.98705 -0.00001 0.00000 -0.00013 -0.00013 1.98692 A5 1.80971 -0.00000 0.00000 0.00004 0.00004 1.80975 A6 1.77352 0.00000 0.00000 -0.00012 -0.00012 1.77340 A7 2.08489 -0.00002 0.00000 -0.00011 -0.00011 2.08478 A8 2.06766 0.00001 0.00000 0.00004 0.00004 2.06769 A9 2.12868 0.00001 0.00000 0.00007 0.00007 2.12874 A10 2.08372 0.00001 0.00000 0.00004 0.00004 2.08376 A11 2.14110 -0.00003 0.00000 -0.00014 -0.00014 2.14096 A12 2.05756 0.00002 0.00000 0.00010 0.00010 2.05766 A13 2.14628 -0.00000 0.00000 -0.00001 -0.00001 2.14627 A14 2.04725 0.00001 0.00000 0.00009 0.00009 2.04734 A15 2.08921 -0.00001 0.00000 -0.00009 -0.00009 2.08913 A16 2.08521 -0.00000 0.00000 -0.00001 -0.00001 2.08520 A17 2.09076 0.00000 0.00000 0.00003 0.00003 2.09079 A18 2.10648 -0.00000 0.00000 -0.00002 -0.00002 2.10647 A19 2.08612 -0.00001 0.00000 -0.00007 -0.00007 2.08606 A20 2.05999 0.00001 0.00000 0.00012 0.00012 2.06010 A21 2.13514 -0.00000 0.00000 -0.00006 -0.00006 2.13508 A22 2.13168 0.00002 0.00000 0.00000 0.00000 2.13168 A23 1.94803 0.00000 0.00000 0.00005 0.00005 1.94808 A24 2.20348 -0.00002 0.00000 -0.00006 -0.00006 2.20342 A25 2.04012 -0.00001 0.00000 -0.00005 -0.00005 2.04007 A26 1.87348 -0.00002 0.00000 -0.00018 -0.00018 1.87330 A27 1.88273 -0.00000 0.00000 -0.00011 -0.00011 1.88262 A28 1.88172 -0.00000 0.00000 -0.00027 -0.00027 1.88145 A29 1.96347 0.00001 0.00000 0.00022 0.00021 1.96369 A30 1.96340 0.00001 0.00000 0.00005 0.00005 1.96345 A31 1.89559 0.00001 0.00000 0.00025 0.00025 1.89584 A32 1.90420 0.00000 0.00000 0.00004 0.00004 1.90424 A33 1.93826 -0.00000 0.00000 -0.00003 -0.00003 1.93823 A34 1.93799 -0.00000 0.00000 -0.00001 -0.00001 1.93798 A35 1.89110 -0.00000 0.00000 -0.00003 -0.00003 1.89107 A36 1.89115 0.00000 0.00000 0.00001 0.00001 1.89116 A37 1.89996 0.00000 0.00000 0.00002 0.00002 1.89999 A38 2.03072 0.00002 0.00000 0.00004 0.00004 2.03076 A39 2.02961 -0.00000 0.00000 -0.00002 -0.00002 2.02959 A40 2.22217 -0.00001 0.00000 -0.00003 -0.00003 2.22215 D1 0.21683 0.00001 0.00000 0.00000 0.00000 0.21684 D2 -2.99072 0.00000 0.00000 -0.00014 -0.00014 -2.99085 D3 2.61062 -0.00000 0.00000 -0.00017 -0.00017 2.61045 D4 -0.59693 -0.00001 0.00000 -0.00031 -0.00031 -0.59724 D5 -1.76624 -0.00000 0.00000 -0.00025 -0.00025 -1.76649 D6 1.30939 -0.00001 0.00000 -0.00039 -0.00039 1.30901 D7 -0.21388 -0.00001 0.00000 0.00001 0.00001 -0.21386 D8 2.99295 -0.00000 0.00000 0.00013 0.00013 2.99308 D9 -2.60645 0.00000 0.00000 0.00018 0.00018 -2.60628 D10 0.60037 0.00001 0.00000 0.00029 0.00029 0.60067 D11 1.76513 0.00001 0.00000 0.00035 0.00035 1.76548 D12 -1.31123 0.00001 0.00000 0.00046 0.00046 -1.31076 D13 0.37373 0.00000 0.00000 -0.00004 -0.00004 0.37369 D14 -2.80467 -0.00001 0.00000 -0.00020 -0.00020 -2.80488 D15 2.79913 0.00001 0.00000 -0.00008 -0.00008 2.79905 D16 -0.37927 -0.00000 0.00000 -0.00024 -0.00024 -0.37951 D17 -1.55032 0.00000 0.00000 -0.00015 -0.00015 -1.55047 D18 1.55446 -0.00001 0.00000 -0.00031 -0.00031 1.55415 D19 -0.11557 -0.00000 0.00000 -0.00007 -0.00007 -0.11564 D20 3.07008 -0.00000 0.00000 -0.00001 -0.00001 3.07007 D21 3.09437 0.00000 0.00000 0.00007 0.00007 3.09445 D22 -0.00316 0.00000 0.00000 0.00014 0.00014 -0.00302 D23 0.00622 0.00000 0.00000 0.00016 0.00016 0.00638 D24 -3.10303 -0.00000 0.00000 0.00008 0.00008 -3.10295 D25 3.10585 0.00000 0.00000 0.00009 0.00009 3.10595 D26 -0.00339 -0.00000 0.00000 0.00001 0.00001 -0.00338 D27 3.10357 -0.00001 0.00000 -0.00082 -0.00082 3.10275 D28 -0.03957 0.00001 0.00000 -0.00062 -0.00062 -0.04019 D29 0.00541 -0.00001 0.00000 -0.00076 -0.00076 0.00465 D30 -3.13773 0.00001 0.00000 -0.00056 -0.00056 -3.13828 D31 -0.00307 -0.00000 0.00000 -0.00013 -0.00013 -0.00321 D32 -3.10389 -0.00000 0.00000 -0.00017 -0.00017 -3.10406 D33 3.10543 0.00000 0.00000 -0.00005 -0.00005 3.10538 D34 0.00461 0.00000 0.00000 -0.00008 -0.00008 0.00453 D35 0.10947 0.00000 0.00000 0.00003 0.00003 0.10950 D36 -3.10028 -0.00000 0.00000 -0.00009 -0.00009 -3.10036 D37 -3.07327 0.00000 0.00000 0.00007 0.00007 -3.07320 D38 0.00017 0.00000 0.00000 -0.00005 -0.00005 0.00012 D39 3.13843 -0.00001 0.00000 -0.00064 -0.00064 3.13779 D40 -0.00478 0.00000 0.00000 -0.00042 -0.00042 -0.00521 D41 -3.13042 0.00000 0.00000 0.00318 0.00318 -3.12724 D42 -1.01053 0.00001 0.00000 0.00327 0.00327 -1.00726 D43 1.03354 0.00001 0.00000 0.00336 0.00336 1.03690 D44 -3.14014 0.00000 0.00000 0.00042 0.00042 -3.13972 D45 -1.05683 0.00000 0.00000 0.00039 0.00039 -1.05644 D46 1.05986 0.00000 0.00000 0.00039 0.00039 1.06025 D47 1.07462 0.00001 0.00000 0.00055 0.00055 1.07517 D48 -3.12526 0.00001 0.00000 0.00051 0.00051 -3.12475 D49 -1.00857 0.00001 0.00000 0.00051 0.00051 -1.00805 D50 -1.07299 -0.00001 0.00000 0.00001 0.00001 -1.07298 D51 1.01031 -0.00001 0.00000 -0.00002 -0.00002 1.01029 D52 3.12700 -0.00001 0.00000 -0.00002 -0.00002 3.12698 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004611 0.001800 NO RMS Displacement 0.001270 0.001200 NO Predicted change in Energy=-1.103429D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4733 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4751 -DE/DX = 0.0 ! ! R3 R(1,21) 1.5515 -DE/DX = 0.0 ! ! R4 R(1,24) 1.1164 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3694 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0834 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4172 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5075 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4091 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0862 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3693 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0834 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0839 -DE/DX = 0.0 ! ! R14 R(10,11) 1.2144 -DE/DX = 0.0001 ! ! R15 R(10,12) 1.3276 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4623 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.5139 -DE/DX = 0.0 ! ! R18 R(13,18) 1.093 -DE/DX = 0.0 ! ! R19 R(13,19) 1.093 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0947 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0943 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0943 -DE/DX = 0.0 ! ! R23 R(21,22) 1.2171 -DE/DX = 0.0 ! ! R24 R(21,23) 1.2171 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0051 -DE/DX = 0.0 ! ! A2 A(2,1,21) 113.6741 -DE/DX = 0.0 ! ! A3 A(2,1,24) 103.2766 -DE/DX = 0.0 ! ! A4 A(6,1,21) 113.8422 -DE/DX = 0.0 ! ! A5 A(6,1,24) 103.6911 -DE/DX = 0.0 ! ! A6 A(21,1,24) 101.6083 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.4491 -DE/DX = 0.0 ! ! A8 A(1,2,20) 118.47 -DE/DX = 0.0 ! ! A9 A(3,2,20) 121.9679 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.3905 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.668 -DE/DX = 0.0 ! ! A12 A(4,3,10) 117.8952 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.9721 -DE/DX = 0.0 ! ! A14 A(3,4,9) 117.3041 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.6982 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.4731 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.7935 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.6916 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.5224 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.0353 -DE/DX = 0.0 ! ! A21 A(5,6,7) 122.331 -DE/DX = 0.0 ! ! A22 A(3,10,11) 122.1364 -DE/DX = 0.0 ! ! A23 A(3,10,12) 111.6168 -DE/DX = 0.0 ! ! A24 A(11,10,12) 126.2467 -DE/DX = 0.0 ! ! A25 A(10,12,13) 116.8874 -DE/DX = 0.0 ! ! A26 A(12,13,14) 107.3324 -DE/DX = 0.0 ! ! A27 A(12,13,18) 107.8661 -DE/DX = 0.0 ! ! A28 A(12,13,19) 107.7993 -DE/DX = 0.0 ! ! A29 A(14,13,18) 112.5111 -DE/DX = 0.0 ! ! A30 A(14,13,19) 112.4974 -DE/DX = 0.0 ! ! A31 A(18,13,19) 108.6236 -DE/DX = 0.0 ! ! A32 A(13,14,15) 109.1051 -DE/DX = 0.0 ! ! A33 A(13,14,16) 111.0525 -DE/DX = 0.0 ! ! A34 A(13,14,17) 111.0378 -DE/DX = 0.0 ! ! A35 A(15,14,16) 108.3504 -DE/DX = 0.0 ! ! A36 A(15,14,17) 108.3554 -DE/DX = 0.0 ! ! A37 A(16,14,17) 108.8611 -DE/DX = 0.0 ! ! A38 A(1,21,22) 116.3539 -DE/DX = 0.0 ! ! A39 A(1,21,23) 116.2869 -DE/DX = 0.0 ! ! A40 A(22,21,23) 127.3196 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 12.4239 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) -171.3633 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 149.5678 -DE/DX = 0.0 ! ! D4 D(21,1,2,20) -34.2194 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) -101.2123 -DE/DX = 0.0 ! ! D6 D(24,1,2,20) 75.0005 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -12.2534 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 171.491 -DE/DX = 0.0 ! ! D9 D(21,1,6,5) -149.3287 -DE/DX = 0.0 ! ! D10 D(21,1,6,7) 34.4158 -DE/DX = 0.0 ! ! D11 D(24,1,6,5) 101.1544 -DE/DX = 0.0 ! ! D12 D(24,1,6,7) -75.1011 -DE/DX = 0.0 ! ! D13 D(2,1,21,22) 21.4107 -DE/DX = 0.0 ! ! D14 D(2,1,21,23) -160.7077 -DE/DX = 0.0 ! ! D15 D(6,1,21,22) 160.3738 -DE/DX = 0.0 ! ! D16 D(6,1,21,23) -21.7445 -DE/DX = 0.0 ! ! D17 D(24,1,21,22) -88.8355 -DE/DX = 0.0 ! ! D18 D(24,1,21,23) 89.0462 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -6.6258 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) 175.9021 -DE/DX = 0.0 ! ! D21 D(20,2,3,4) 177.2988 -DE/DX = 0.0 ! ! D22 D(20,2,3,10) -0.1733 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.3653 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -177.7861 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 177.9576 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) -0.1938 -DE/DX = 0.0 ! ! D27 D(2,3,10,11) 177.7744 -DE/DX = 0.0 ! ! D28 D(2,3,10,12) -2.3026 -DE/DX = 0.0 ! ! D29 D(4,3,10,11) 0.2665 -DE/DX = 0.0 ! ! D30 D(4,3,10,12) -179.8105 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -0.1837 -DE/DX = 0.0 ! ! D32 D(3,4,5,8) -177.8495 -DE/DX = 0.0 ! ! D33 D(9,4,5,6) 177.9252 -DE/DX = 0.0 ! ! D34 D(9,4,5,8) 0.2594 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 6.2742 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) -177.6376 -DE/DX = 0.0 ! ! D37 D(8,5,6,1) -176.0814 -DE/DX = 0.0 ! ! D38 D(8,5,6,7) 0.0068 -DE/DX = 0.0 ! ! D39 D(3,10,12,13) 179.7824 -DE/DX = 0.0 ! ! D40 D(11,10,12,13) -0.2984 -DE/DX = 0.0 ! ! D41 D(10,12,13,14) -179.1778 -DE/DX = 0.0 ! ! D42 D(10,12,13,18) -57.7118 -DE/DX = 0.0 ! ! D43 D(10,12,13,19) 59.4101 -DE/DX = 0.0 ! ! D44 D(12,13,14,15) -179.8925 -DE/DX = 0.0 ! ! D45 D(12,13,14,16) -60.5297 -DE/DX = 0.0 ! ! D46 D(12,13,14,17) 60.7477 -DE/DX = 0.0 ! ! D47 D(18,13,14,15) 61.6026 -DE/DX = 0.0 ! ! D48 D(18,13,14,16) -179.0347 -DE/DX = 0.0 ! ! D49 D(18,13,14,17) -57.7573 -DE/DX = 0.0 ! ! D50 D(19,13,14,15) -61.4774 -DE/DX = 0.0 ! ! D51 D(19,13,14,16) 57.8853 -DE/DX = 0.0 ! ! D52 D(19,13,14,17) 179.1627 -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 0.242513D+01 0.616406D+01 0.205611D+02 x 0.150643D+01 0.382896D+01 0.127720D+02 y 0.944154D+00 0.239980D+01 0.800488D+01 z -0.164939D+01 -0.419233D+01 -0.139841D+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 0.144496D+03 0.214121D+02 0.238241D+02 aniso 0.110910D+03 0.164351D+02 0.182865D+02 xx 0.171094D+03 0.253536D+02 0.282096D+02 yx 0.425814D+01 0.630992D+00 0.702073D+00 yy 0.732241D+02 0.108507D+02 0.120730D+02 zx 0.353324D+01 0.523573D+00 0.582553D+00 zy 0.133521D+02 0.197858D+01 0.220147D+01 zz 0.189169D+03 0.280320D+02 0.311898D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.03535135 0.05151311 -0.05474713 6 1.77918479 -1.00781061 -1.94932174 6 4.29293083 -1.23517051 -1.37857880 6 5.21835615 -0.20593213 0.91410940 6 3.66076063 1.04781717 2.67288067 6 1.13468835 1.30930859 2.17697512 1 -0.12973450 2.31861871 3.43333308 1 4.48271267 1.85600167 4.36486531 1 7.23398177 -0.36148208 1.27003495 6 6.16694860 -2.45394542 -3.14447365 8 8.40449952 -2.58044711 -2.65173656 8 5.05221402 -3.32748579 -5.21545115 6 6.67555260 -4.54976327 -7.08760448 6 5.00707764 -5.35354522 -9.26814996 1 6.17097584 -6.28066254 -10.70519314 1 3.55856366 -6.68993544 -8.64188698 1 4.08024279 -3.72072962 -10.13485005 1 8.12099952 -3.18904563 -7.65817579 1 7.60325586 -6.15115874 -6.17032312 1 1.00249199 -1.69264529 -3.71557010 7 -2.24173718 1.48339114 -1.22079692 8 -2.77344374 0.95699283 -3.39563558 8 -3.34091009 2.95135454 0.16725297 1 -0.90409421 -1.65835570 0.74807324 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.242513D+01 0.616406D+01 0.205611D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.242513D+01 0.616406D+01 0.205611D+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 0.144496D+03 0.214121D+02 0.238241D+02 aniso 0.110910D+03 0.164351D+02 0.182865D+02 xx 0.176090D+03 0.260939D+02 0.290334D+02 yx -0.278015D+02 -0.411975D+01 -0.458384D+01 yy 0.100773D+03 0.149330D+02 0.166153D+02 zx 0.279306D+01 0.413889D+00 0.460514D+00 zy 0.423214D+02 0.627138D+01 0.697785D+01 zz 0.156624D+03 0.232093D+02 0.258238D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-15\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) meta arenium nitration of ethyl benzoate isom er 2\\1,1\C,0.0003385292,-0.0387720789,0.0207115114\C,0.007746811,-0.0 519216733,1.4940421113\C,1.2027568393,-0.0163490048,2.1617674847\C,2.4 12033701,-0.110012673,1.4287690213\C,2.4507136754,-0.232630835,0.02547 79651\C,1.2778786533,-0.2682788118,-0.6802654232\H,1.2523010267,-0.399 0529064,-1.7560059412\H,3.4035139574,-0.3357463382,-0.4797948201\H,3.3 388437342,-0.1153270098,1.9952760453\C,1.2933874351,0.0638617469,3.664 4287409\O,2.3578485783,0.055844411,4.2486614173\O,0.0916779236,0.14266 30366,4.2233269423\C,0.0449249777,0.2217628493,5.6825516295\C,-1.41321 72732,0.2865848791,6.0844912535\H,-1.4817508938,0.3482203964,7.1752844 891\H,-1.899630233,1.1693295046,5.6582745833\H,-1.9515610905,-0.607475 1638,5.7553673342\H,0.5502472028,-0.6609866932,6.0827043953\H,0.602642 7411,1.1110506759,5.9872833012\H,-0.9416195809,-0.0269386568,2.0155075 857\N,-1.202135699,-0.7949167062,-0.6031220251\O,-2.1738749846,-0.9490 493523,0.1132865353\O,-1.0821256359,-1.1319596892,-1.7664314888\H,-0.2 489661008,1.021378004,-0.2247682228\\Version=ES64L-G16RevC.01\State=1- A\HF=-704.3035836\RMSD=2.919e-09\RMSF=3.602e-05\ZeroPoint=0.1848708\Th ermal=0.1981157\ETot=-704.1054679\HTot=-704.1045237\GTot=-704.1605229\ 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BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 49 minutes 52.4 seconds. Elapsed time: 0 days 0 hours 4 minutes 10.9 seconds. File lengths (MBytes): RWF= 229 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 09:26:28 2020.