Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262262/Gau-9641.inp" -scrdir="/scratch/webmo-1704971/262262/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 9643. 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-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) -------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------------------- C7H6O4N(+1) meta arenium nitration of benzoic acid 2 (H2O) ---------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 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 H 12 B12 10 A11 3 D10 0 H 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 N 1 B15 2 A14 3 D13 0 O 16 B16 1 A15 2 D14 0 O 16 B17 1 A16 2 D15 0 Variables: B1 1.46709 B2 1.36544 B3 1.41329 B4 1.40631 B5 1.46749 B6 1.08354 B7 1.08233 B8 1.08615 B9 1.50913 B10 1.19879 B11 1.33476 B12 0.97303 B13 1.08322 B14 1.11206 B15 1.59628 B16 1.20414 B17 1.20383 A1 119.80438 A2 119.41541 A3 122.7906 A4 117.92809 A5 117.88487 A6 120.69035 A7 120.15378 A8 117.29384 A9 121.8892 A10 111.75325 A11 109.15166 A12 118.46382 A13 105.34514 A14 113.16792 A15 115.18796 A16 115.22364 D1 4.94579 D2 -0.50328 D3 -9.22986 D4 -172.61915 D5 177.27556 D6 -177.44946 D7 -178.17987 D8 -0.25731 D9 179.75709 D10 -179.70771 D11 172.71099 D12 108.11688 D13 -144.71684 D14 159.6306 D15 -22.2945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4671 estimate D2E/DX2 ! ! R2 R(1,6) 1.4675 estimate D2E/DX2 ! ! R3 R(1,15) 1.1121 estimate D2E/DX2 ! ! R4 R(1,16) 1.5963 estimate D2E/DX2 ! ! R5 R(2,3) 1.3654 estimate D2E/DX2 ! ! R6 R(2,14) 1.0832 estimate D2E/DX2 ! ! R7 R(3,4) 1.4133 estimate D2E/DX2 ! ! R8 R(3,10) 1.5091 estimate D2E/DX2 ! ! R9 R(4,5) 1.4063 estimate D2E/DX2 ! ! R10 R(4,9) 1.0861 estimate D2E/DX2 ! ! R11 R(5,6) 1.3647 estimate D2E/DX2 ! ! R12 R(5,8) 1.0823 estimate D2E/DX2 ! ! R13 R(6,7) 1.0835 estimate D2E/DX2 ! ! R14 R(10,11) 1.1988 estimate D2E/DX2 ! ! R15 R(10,12) 1.3348 estimate D2E/DX2 ! ! R16 R(12,13) 0.973 estimate D2E/DX2 ! ! R17 R(16,17) 1.2041 estimate D2E/DX2 ! ! R18 R(16,18) 1.2038 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.9281 estimate D2E/DX2 ! ! A2 A(2,1,15) 105.3451 estimate D2E/DX2 ! ! A3 A(2,1,16) 113.1679 estimate D2E/DX2 ! ! A4 A(6,1,15) 105.5132 estimate D2E/DX2 ! ! A5 A(6,1,16) 113.2638 estimate D2E/DX2 ! ! A6 A(15,1,16) 99.0651 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.8044 estimate D2E/DX2 ! ! A8 A(1,2,14) 118.4638 estimate D2E/DX2 ! ! A9 A(3,2,14) 121.7023 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.4154 estimate D2E/DX2 ! ! A11 A(2,3,10) 123.2471 estimate D2E/DX2 ! ! A12 A(4,3,10) 117.2938 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.7906 estimate D2E/DX2 ! ! A14 A(3,4,9) 117.0282 estimate D2E/DX2 ! ! A15 A(5,4,9) 120.1538 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.4294 estimate D2E/DX2 ! ! A17 A(4,5,8) 119.8372 estimate D2E/DX2 ! ! A18 A(6,5,8) 120.6904 estimate D2E/DX2 ! ! A19 A(1,6,5) 119.9596 estimate D2E/DX2 ! ! A20 A(1,6,7) 117.8849 estimate D2E/DX2 ! ! A21 A(5,6,7) 122.1257 estimate D2E/DX2 ! ! A22 A(3,10,11) 121.8892 estimate D2E/DX2 ! ! A23 A(3,10,12) 111.7532 estimate D2E/DX2 ! ! A24 A(11,10,12) 126.3576 estimate D2E/DX2 ! ! A25 A(10,12,13) 109.1517 estimate D2E/DX2 ! ! A26 A(1,16,17) 115.188 estimate D2E/DX2 ! ! A27 A(1,16,18) 115.2236 estimate D2E/DX2 ! ! A28 A(17,16,18) 129.5541 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -9.2299 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 172.711 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 108.1169 estimate D2E/DX2 ! ! D4 D(15,1,2,14) -69.9423 estimate D2E/DX2 ! ! D5 D(16,1,2,3) -144.7168 estimate D2E/DX2 ! ! D6 D(16,1,2,14) 37.224 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 9.3275 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -172.6192 estimate D2E/DX2 ! ! D9 D(15,1,6,5) -107.9294 estimate D2E/DX2 ! ! D10 D(15,1,6,7) 70.124 estimate D2E/DX2 ! ! D11 D(16,1,6,5) 144.774 estimate D2E/DX2 ! ! D12 D(16,1,6,7) -37.1726 estimate D2E/DX2 ! ! D13 D(2,1,16,17) 159.6306 estimate D2E/DX2 ! ! D14 D(2,1,16,18) -22.2945 estimate D2E/DX2 ! ! D15 D(6,1,16,17) 22.0258 estimate D2E/DX2 ! ! D16 D(6,1,16,18) -159.8993 estimate D2E/DX2 ! ! D17 D(15,1,16,17) -89.2837 estimate D2E/DX2 ! ! D18 D(15,1,16,18) 88.7912 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 4.9458 estimate D2E/DX2 ! ! D20 D(1,2,3,10) -177.5232 estimate D2E/DX2 ! ! D21 D(14,2,3,4) -177.0597 estimate D2E/DX2 ! ! D22 D(14,2,3,10) 0.4714 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -0.5033 estimate D2E/DX2 ! ! D24 D(2,3,4,9) 177.5904 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -178.1799 estimate D2E/DX2 ! ! D26 D(10,3,4,9) -0.0862 estimate D2E/DX2 ! ! D27 D(2,3,10,11) -177.8373 estimate D2E/DX2 ! ! D28 D(2,3,10,12) 2.1771 estimate D2E/DX2 ! ! D29 D(4,3,10,11) -0.2573 estimate D2E/DX2 ! ! D30 D(4,3,10,12) 179.7571 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 0.5867 estimate D2E/DX2 ! ! D32 D(3,4,5,8) 178.2177 estimate D2E/DX2 ! ! D33 D(9,4,5,6) -177.4495 estimate D2E/DX2 ! ! D34 D(9,4,5,8) 0.1815 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -5.1141 estimate D2E/DX2 ! ! D36 D(4,5,6,7) 176.9176 estimate D2E/DX2 ! ! D37 D(8,5,6,1) 177.2756 estimate D2E/DX2 ! ! D38 D(8,5,6,7) -0.6927 estimate D2E/DX2 ! ! D39 D(3,10,12,13) -179.7077 estimate D2E/DX2 ! ! D40 D(11,10,12,13) 0.3075 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= 96 maximum allowed number of steps= 108. 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 1.467087 3 6 0 1.184831 0.000000 2.145767 4 6 0 2.396766 0.106137 1.426496 5 6 0 2.444266 0.203044 0.024332 6 6 0 1.279792 0.207966 -0.687317 7 1 0 1.262920 0.329872 -1.763850 8 1 0 3.397888 0.311426 -0.475965 9 1 0 3.313843 0.142798 2.007307 10 6 0 1.276043 -0.054543 3.651154 11 8 0 2.328534 -0.014956 4.223690 12 8 0 0.070688 -0.148824 4.216678 13 1 0 0.173161 -0.176556 5.183896 14 1 0 -0.951734 -0.032251 1.983355 15 1 0 -0.333474 -1.019248 -0.294288 16 7 0 -1.197975 0.847685 -0.628022 17 8 0 -1.035430 1.197290 -1.768769 18 8 0 -2.145234 1.011844 0.096521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467087 0.000000 3 C 2.451151 1.365441 0.000000 4 C 2.791172 2.399458 1.413294 0.000000 5 C 2.452806 2.845560 2.475458 1.406312 0.000000 6 C 1.467488 2.514473 2.842293 2.392949 1.364723 7 H 2.194299 3.484643 3.924285 3.393224 2.146918 8 H 3.445166 3.926586 3.445009 2.159571 1.082330 9 H 3.877013 3.360623 2.138283 1.086147 2.166099 10 C 3.868099 2.530100 1.509134 2.496186 3.819023 11 O 4.823054 3.608483 2.371928 2.800645 4.206605 12 O 4.219895 2.754522 2.356297 3.641532 4.830471 13 H 5.189791 3.725026 3.207004 4.375201 5.650055 14 H 2.200122 1.083222 2.142972 3.397307 3.927589 15 H 1.112060 2.062163 3.049259 3.417865 3.051452 16 N 1.596285 2.557967 3.753697 4.206317 3.755935 17 O 2.373639 3.602275 4.656893 4.814593 4.038815 18 O 2.373852 2.739400 4.038883 4.818600 4.660781 6 7 8 9 10 6 C 0.000000 7 H 1.083544 0.000000 8 H 2.131127 2.493406 0.000000 9 H 3.376775 4.296849 2.490410 0.000000 10 C 4.346408 5.428647 4.655027 2.625606 0.000000 11 O 5.026683 6.091393 4.830818 2.430652 1.198792 12 O 5.063437 6.116966 5.770874 3.935024 1.334761 13 H 5.986955 7.050901 6.532305 4.478458 1.892229 14 H 3.488539 4.367764 5.008551 4.269234 2.782991 15 H 2.064740 2.555036 3.965698 4.466611 4.368949 16 N 2.559704 2.759391 4.629541 5.272412 5.024552 17 O 2.740174 2.456593 4.702170 5.855500 6.023750 18 O 3.604362 3.942280 5.616451 5.848749 5.047548 11 12 13 14 15 11 O 0.000000 12 O 2.261822 0.000000 13 H 2.365110 0.973026 0.000000 14 H 3.972349 2.458997 3.395537 0.000000 15 H 5.339196 4.611919 5.565725 2.558137 0.000000 16 N 6.059664 5.106237 6.058669 2.766625 2.084270 17 O 6.978206 6.233867 7.189415 3.949331 2.753158 18 O 6.172718 4.820079 5.715648 2.464695 2.749644 16 17 18 16 N 0.000000 17 O 1.204138 0.000000 18 O 1.203831 2.178385 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 1.233621 0.128783 0.488338 2 6 0 -0.055907 -0.548805 0.314161 3 6 0 -1.181802 0.185857 0.075284 4 6 0 -1.073352 1.583317 -0.105673 5 6 0 0.154046 2.266699 -0.040897 6 6 0 1.300646 1.564955 0.194332 7 1 0 2.274751 2.039386 0.204452 8 1 0 0.185807 3.334372 -0.215548 9 1 0 -1.987485 2.123961 -0.333228 10 6 0 -2.554840 -0.425221 -0.061962 11 8 0 -3.521711 0.238846 -0.309505 12 8 0 -2.529114 -1.746614 0.124705 13 1 0 -3.429677 -2.100898 0.023468 14 1 0 -0.089856 -1.627087 0.411759 15 1 0 1.471339 0.035341 1.570667 16 7 0 2.462198 -0.695489 -0.111078 17 8 0 3.450551 -0.047348 -0.341338 18 8 0 2.275930 -1.878654 -0.232053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8073703 0.5999780 0.4605161 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 671.5741251735 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.233621 0.128783 0.488338 2 C 2 1.9255 1.100 -0.055907 -0.548805 0.314161 3 C 3 1.9255 1.100 -1.181802 0.185857 0.075284 4 C 4 1.9255 1.100 -1.073352 1.583317 -0.105673 5 C 5 1.9255 1.100 0.154046 2.266699 -0.040897 6 C 6 1.9255 1.100 1.300646 1.564955 0.194332 7 H 7 1.4430 1.100 2.274751 2.039386 0.204452 8 H 8 1.4430 1.100 0.185807 3.334372 -0.215548 9 H 9 1.4430 1.100 -1.987485 2.123961 -0.333228 10 C 10 1.9255 1.100 -2.554840 -0.425221 -0.061962 11 O 11 1.7500 1.100 -3.521711 0.238846 -0.309505 12 O 12 1.7500 1.100 -2.529114 -1.746614 0.124705 13 H 13 1.4430 1.100 -3.429677 -2.100898 0.023468 14 H 14 1.4430 1.100 -0.089856 -1.627087 0.411759 15 H 15 1.4430 1.100 1.471339 0.035341 1.570667 16 N 16 1.8300 1.100 2.462198 -0.695489 -0.111078 17 O 17 1.7500 1.100 3.450551 -0.047348 -0.341338 18 O 18 1.7500 1.100 2.275930 -1.878654 -0.232053 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.81D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7902387. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1140 356. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1088 889. Error on total polarization charges = 0.00879 SCF Done: E(RB3LYP) = -625.876134491 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0038 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22183 -19.22180 -19.20912 -19.15736 -14.61368 Alpha occ. eigenvalues -- -10.35419 -10.30948 -10.29157 -10.28896 -10.28500 Alpha occ. eigenvalues -- -10.26713 -10.25178 -1.30125 -1.15401 -1.13702 Alpha occ. eigenvalues -- -1.07059 -0.95731 -0.86865 -0.84938 -0.75148 Alpha occ. eigenvalues -- -0.72493 -0.68199 -0.65374 -0.61708 -0.60768 Alpha occ. eigenvalues -- -0.58245 -0.57791 -0.55975 -0.53987 -0.52767 Alpha occ. eigenvalues -- -0.51883 -0.50299 -0.49429 -0.46017 -0.43985 Alpha occ. eigenvalues -- -0.43071 -0.41022 -0.37931 -0.36889 -0.36685 Alpha occ. eigenvalues -- -0.36021 -0.34260 -0.33135 Alpha virt. eigenvalues -- -0.19344 -0.11761 -0.10734 -0.03475 -0.01413 Alpha virt. eigenvalues -- 0.00536 0.01775 0.02414 0.03251 0.03717 Alpha virt. eigenvalues -- 0.04186 0.04593 0.05918 0.06564 0.07310 Alpha virt. eigenvalues -- 0.07359 0.08016 0.09209 0.11034 0.11404 Alpha virt. eigenvalues -- 0.11726 0.11990 0.12112 0.12544 0.13548 Alpha virt. eigenvalues -- 0.14704 0.14863 0.15335 0.15725 0.16229 Alpha virt. eigenvalues -- 0.16635 0.17170 0.17711 0.17873 0.18194 Alpha virt. eigenvalues -- 0.18758 0.18883 0.20372 0.20824 0.21429 Alpha virt. eigenvalues -- 0.22050 0.22672 0.23412 0.23771 0.23871 Alpha virt. eigenvalues -- 0.24260 0.24468 0.25130 0.26567 0.27060 Alpha virt. eigenvalues -- 0.27536 0.28011 0.28904 0.29064 0.29775 Alpha virt. eigenvalues -- 0.30118 0.30634 0.31516 0.32478 0.33332 Alpha virt. eigenvalues -- 0.34633 0.36322 0.37058 0.38154 0.38867 Alpha virt. eigenvalues -- 0.39437 0.40992 0.42864 0.43109 0.43906 Alpha virt. eigenvalues -- 0.45164 0.46751 0.47375 0.47981 0.49104 Alpha virt. eigenvalues -- 0.49700 0.51548 0.52311 0.53055 0.53313 Alpha virt. eigenvalues -- 0.54233 0.55388 0.57130 0.57534 0.57987 Alpha virt. eigenvalues -- 0.59257 0.60059 0.61689 0.62055 0.63000 Alpha virt. eigenvalues -- 0.63568 0.64998 0.65784 0.66908 0.67655 Alpha virt. eigenvalues -- 0.69374 0.70073 0.72764 0.73575 0.75580 Alpha virt. eigenvalues -- 0.75853 0.77839 0.78140 0.79825 0.82128 Alpha virt. eigenvalues -- 0.82587 0.83385 0.84243 0.85094 0.88152 Alpha virt. eigenvalues -- 0.90305 0.92935 0.93045 0.95481 0.97062 Alpha virt. eigenvalues -- 0.99750 1.00806 1.01516 1.02592 1.03120 Alpha virt. eigenvalues -- 1.04812 1.05069 1.05475 1.07514 1.08342 Alpha virt. eigenvalues -- 1.08665 1.10483 1.11043 1.11607 1.12426 Alpha virt. eigenvalues -- 1.14700 1.15690 1.16673 1.17029 1.17936 Alpha virt. eigenvalues -- 1.21060 1.22242 1.23774 1.24219 1.25846 Alpha virt. eigenvalues -- 1.26423 1.28068 1.28291 1.30056 1.30976 Alpha virt. eigenvalues -- 1.32470 1.34474 1.38113 1.39403 1.41645 Alpha virt. eigenvalues -- 1.44251 1.45079 1.47867 1.50145 1.51297 Alpha virt. eigenvalues -- 1.52350 1.54723 1.56411 1.57520 1.58245 Alpha virt. eigenvalues -- 1.59284 1.61374 1.65176 1.66735 1.67206 Alpha virt. eigenvalues -- 1.68768 1.70662 1.73893 1.76152 1.77859 Alpha virt. eigenvalues -- 1.79235 1.82588 1.83455 1.84899 1.87112 Alpha virt. eigenvalues -- 1.90415 1.90734 1.99151 1.99591 2.01873 Alpha virt. eigenvalues -- 2.04511 2.06450 2.13224 2.14911 2.18407 Alpha virt. eigenvalues -- 2.22955 2.26534 2.28092 2.30923 2.31619 Alpha virt. eigenvalues -- 2.37534 2.46992 2.48315 2.50496 2.51089 Alpha virt. eigenvalues -- 2.54711 2.55469 2.56831 2.57684 2.62244 Alpha virt. eigenvalues -- 2.66084 2.68488 2.69434 2.71194 2.72724 Alpha virt. eigenvalues -- 2.73833 2.74415 2.77398 2.79506 2.82205 Alpha virt. eigenvalues -- 2.86371 2.90488 2.91787 2.96462 2.98741 Alpha virt. eigenvalues -- 3.03721 3.07973 3.09607 3.11139 3.12669 Alpha virt. eigenvalues -- 3.15037 3.18153 3.23339 3.24173 3.25054 Alpha virt. eigenvalues -- 3.29823 3.30992 3.32344 3.37321 3.37989 Alpha virt. eigenvalues -- 3.39384 3.40312 3.41749 3.44628 3.45555 Alpha virt. eigenvalues -- 3.47798 3.50310 3.51786 3.52440 3.55595 Alpha virt. eigenvalues -- 3.57284 3.58601 3.61292 3.62566 3.66101 Alpha virt. eigenvalues -- 3.68003 3.69869 3.71356 3.72777 3.75616 Alpha virt. eigenvalues -- 3.77695 3.81380 3.82575 3.85286 3.89727 Alpha virt. eigenvalues -- 3.94085 3.97885 4.02594 4.04475 4.08949 Alpha virt. eigenvalues -- 4.21875 4.36574 4.43845 4.45556 4.53183 Alpha virt. eigenvalues -- 4.67536 4.72151 4.79102 4.79545 4.90928 Alpha virt. eigenvalues -- 4.93713 4.95210 4.99855 5.00456 5.01648 Alpha virt. eigenvalues -- 5.07446 5.08795 5.22411 5.27326 5.35063 Alpha virt. eigenvalues -- 5.50741 5.85881 5.92401 6.11493 6.28942 Alpha virt. eigenvalues -- 6.67370 6.70633 6.72109 6.75667 6.76629 Alpha virt. eigenvalues -- 6.78097 6.83875 6.88770 6.92357 6.93126 Alpha virt. eigenvalues -- 6.97250 6.98510 7.05261 7.11543 7.15804 Alpha virt. eigenvalues -- 7.20375 7.21420 7.22133 7.29121 7.33349 Alpha virt. eigenvalues -- 23.64120 23.84162 23.89642 23.91965 23.98564 Alpha virt. eigenvalues -- 24.12492 24.19418 35.49185 49.88968 49.90404 Alpha virt. eigenvalues -- 49.96586 50.01682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.833443 -3.620301 0.374702 -0.253014 0.555757 -1.011041 2 C -3.620301 12.237864 -1.549375 -1.439189 -0.268974 -0.327552 3 C 0.374702 -1.549375 7.413255 0.159436 0.119991 -0.287242 4 C -0.253014 -1.439189 0.159436 7.728009 -0.630965 0.154928 5 C 0.555757 -0.268974 0.119991 -0.630965 6.550788 -0.331682 6 C -1.011041 -0.327552 -0.287242 0.154928 -0.331682 6.915738 7 H -0.020023 0.002519 -0.001981 0.006323 -0.036466 0.410809 8 H 0.013511 -0.000836 0.022808 -0.071294 0.435725 -0.047483 9 H -0.004370 -0.012311 -0.078389 0.453728 -0.035330 0.020548 10 C -0.786122 0.752978 -0.765848 0.090318 -0.198655 0.222686 11 O 0.038233 -0.033164 -0.016070 -0.065645 0.106568 -0.013932 12 O 0.079010 -0.142353 0.196014 0.017130 -0.006710 -0.005785 13 H -0.011316 -0.003468 -0.054528 0.009504 0.004388 0.000179 14 H 0.008867 0.422264 -0.055398 -0.011415 -0.000529 -0.000465 15 H 0.423941 -0.044416 -0.005191 -0.008851 0.011034 -0.055691 16 N -0.149151 0.185441 -0.088676 0.025927 -0.073826 0.096858 17 O -0.153652 -0.065345 -0.009386 0.005582 0.110951 0.075541 18 O -0.195362 0.037367 0.145088 0.015733 -0.012514 -0.011235 7 8 9 10 11 12 1 C -0.020023 0.013511 -0.004370 -0.786122 0.038233 0.079010 2 C 0.002519 -0.000836 -0.012311 0.752978 -0.033164 -0.142353 3 C -0.001981 0.022808 -0.078389 -0.765848 -0.016070 0.196014 4 C 0.006323 -0.071294 0.453728 0.090318 -0.065645 0.017130 5 C -0.036466 0.435725 -0.035330 -0.198655 0.106568 -0.006710 6 C 0.410809 -0.047483 0.020548 0.222686 -0.013932 -0.005785 7 H 0.454195 -0.004278 -0.000151 0.000383 0.000003 -0.000004 8 H -0.004278 0.485911 -0.003585 0.001999 -0.000020 0.000020 9 H -0.000151 -0.003585 0.457132 -0.002978 0.008011 0.000437 10 C 0.000383 0.001999 -0.002978 5.579701 0.294073 0.136709 11 O 0.000003 -0.000020 0.008011 0.294073 8.229588 -0.066922 12 O -0.000004 0.000020 0.000437 0.136709 -0.066922 7.940833 13 H 0.000000 -0.000000 -0.000048 0.050740 0.010583 0.257782 14 H -0.000137 0.000040 -0.000113 -0.012513 0.000029 0.010829 15 H -0.000149 -0.000190 0.000024 -0.000926 -0.000002 -0.000050 16 N -0.011706 0.000024 0.000148 0.017203 -0.000304 0.000244 17 O 0.003065 0.000037 -0.000011 -0.000781 -0.000004 0.000028 18 O -0.000269 0.000023 -0.000002 -0.004516 0.000052 -0.000979 13 14 15 16 17 18 1 C -0.011316 0.008867 0.423941 -0.149151 -0.153652 -0.195362 2 C -0.003468 0.422264 -0.044416 0.185441 -0.065345 0.037367 3 C -0.054528 -0.055398 -0.005191 -0.088676 -0.009386 0.145088 4 C 0.009504 -0.011415 -0.008851 0.025927 0.005582 0.015733 5 C 0.004388 -0.000529 0.011034 -0.073826 0.110951 -0.012514 6 C 0.000179 -0.000465 -0.055691 0.096858 0.075541 -0.011235 7 H 0.000000 -0.000137 -0.000149 -0.011706 0.003065 -0.000269 8 H -0.000000 0.000040 -0.000190 0.000024 0.000037 0.000023 9 H -0.000048 -0.000113 0.000024 0.000148 -0.000011 -0.000002 10 C 0.050740 -0.012513 -0.000926 0.017203 -0.000781 -0.004516 11 O 0.010583 0.000029 -0.000002 -0.000304 -0.000004 0.000052 12 O 0.257782 0.010829 -0.000050 0.000244 0.000028 -0.000979 13 H 0.380632 -0.000538 0.000000 -0.000077 0.000002 -0.000013 14 H -0.000538 0.441004 -0.000550 -0.010969 -0.000290 0.005614 15 H 0.000000 -0.000550 0.405818 -0.000850 -0.004663 -0.003481 16 N -0.000077 -0.010969 -0.000850 5.773193 0.486946 0.457730 17 O 0.000002 -0.000290 -0.004663 0.486946 7.767210 -0.046660 18 O -0.000013 0.005614 -0.003481 0.457730 -0.046660 7.797844 Mulliken charges: 1 1 C -0.123113 2 C -0.131148 3 C 0.480790 4 C -0.186244 5 C -0.299552 6 C 0.194821 7 H 0.197865 8 H 0.167588 9 H 0.197260 10 C 0.625549 11 O -0.491077 12 O -0.416235 13 H 0.356179 14 H 0.204268 15 H 0.284194 16 N 0.291846 17 O -0.168570 18 O -0.184419 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161081 2 C 0.073120 3 C 0.480790 4 C 0.011016 5 C -0.131965 6 C 0.392686 10 C 0.625549 11 O -0.491077 12 O -0.060057 16 N 0.291846 17 O -0.168570 18 O -0.184419 Electronic spatial extent (au): = 2205.4324 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3502 Y= 4.0441 Z= 2.6104 Tot= 4.8262 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.8123 YY= -47.9509 ZZ= -62.0782 XY= 12.6535 XZ= 3.8099 YZ= -1.2445 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5318 YY= 10.3296 ZZ= -3.7977 XY= 12.6535 XZ= 3.8099 YZ= -1.2445 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.1876 YYY= 25.8272 ZZZ= 2.7513 XYY= -21.9066 XXY= -24.3064 XXZ= 16.8862 XZZ= 6.7280 YZZ= -5.3481 YYZ= -1.9783 XYZ= -1.4386 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2010.1340 YYYY= -564.5682 ZZZZ= -82.8083 XXXY= 186.0104 XXXZ= 4.5382 YYYX= 65.0521 YYYZ= -12.7479 ZZZX= 5.3390 ZZZY= 0.1500 XXYY= -338.8643 XXZZ= -318.1997 YYZZ= -135.2571 XXYZ= -1.1746 YYXZ= 8.1594 ZZXY= -1.2550 N-N= 6.715741251735D+02 E-N=-2.792339503683D+03 KE= 6.235301324259D+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 -0.003896002 0.003020623 -0.002159215 2 6 -0.000177815 0.001026609 0.002339228 3 6 -0.000767432 -0.000585182 -0.000237222 4 6 -0.000320155 0.000103047 -0.001416092 5 6 -0.000204557 -0.000587760 0.000995269 6 6 0.000282884 0.001155782 -0.000442527 7 1 0.000595145 -0.000404984 0.001232165 8 1 -0.001035114 -0.000258940 0.000503904 9 1 -0.000698250 0.000095539 -0.001971564 10 6 -0.008961675 -0.000206934 -0.010937848 11 8 0.005681710 0.000042611 0.007334738 12 8 0.002604835 0.000152116 0.002231120 13 1 -0.000279654 -0.000001723 -0.000446023 14 1 0.001105628 -0.000130324 -0.000766299 15 1 0.001743589 -0.000910786 0.001002863 16 7 0.015219370 -0.009577728 0.007861836 17 8 -0.004704840 0.003594299 -0.003572396 18 8 -0.006187668 0.003473735 -0.001551937 ------------------------------------------------------------------- Cartesian Forces: Max 0.015219370 RMS 0.003944098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008767355 RMS 0.002029897 Search for a local minimum. Step number 1 out of a maximum of 96 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 0.00237 0.00645 0.01302 0.01327 Eigenvalues --- 0.01648 0.01743 0.01798 0.01961 0.02102 Eigenvalues --- 0.02170 0.02308 0.02555 0.03716 0.06749 Eigenvalues --- 0.07016 0.15981 0.15988 0.15991 0.15994 Eigenvalues --- 0.16000 0.19236 0.20971 0.21971 0.23449 Eigenvalues --- 0.24062 0.24977 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.31438 0.32383 0.34319 0.35262 Eigenvalues --- 0.35504 0.35569 0.35608 0.35714 0.42039 Eigenvalues --- 0.43409 0.49040 0.51934 0.52763 0.58395 Eigenvalues --- 1.02771 1.02921 1.05432 RFO step: Lambda=-1.16208071D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01377025 RMS(Int)= 0.00014795 Iteration 2 RMS(Cart)= 0.00016079 RMS(Int)= 0.00002405 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77239 -0.00120 0.00000 -0.00320 -0.00320 2.76919 R2 2.77315 -0.00079 0.00000 -0.00210 -0.00210 2.77105 R3 2.10149 0.00004 0.00000 0.00013 0.00013 2.10162 R4 3.01654 -0.00565 0.00000 -0.02335 -0.02335 2.99319 R5 2.58031 -0.00309 0.00000 -0.00594 -0.00594 2.57437 R6 2.04699 -0.00133 0.00000 -0.00373 -0.00373 2.04326 R7 2.67074 0.00015 0.00000 0.00026 0.00026 2.67100 R8 2.85185 -0.00187 0.00000 -0.00594 -0.00594 2.84591 R9 2.65754 -0.00266 0.00000 -0.00603 -0.00602 2.65152 R10 2.05252 -0.00164 0.00000 -0.00464 -0.00464 2.04788 R11 2.57895 -0.00233 0.00000 -0.00447 -0.00447 2.57448 R12 2.04531 -0.00117 0.00000 -0.00327 -0.00327 2.04204 R13 2.04760 -0.00128 0.00000 -0.00358 -0.00358 2.04402 R14 2.26539 0.00849 0.00000 0.00805 0.00805 2.27343 R15 2.52233 -0.00135 0.00000 -0.00231 -0.00231 2.52002 R16 1.83875 -0.00047 0.00000 -0.00090 -0.00090 1.83786 R17 2.27549 0.00379 0.00000 0.00369 0.00369 2.27918 R18 2.27491 0.00441 0.00000 0.00428 0.00428 2.27919 A1 2.05823 0.00097 0.00000 0.00309 0.00308 2.06131 A2 1.83862 -0.00057 0.00000 -0.00745 -0.00744 1.83118 A3 1.97515 -0.00095 0.00000 -0.00377 -0.00376 1.97139 A4 1.84155 -0.00066 0.00000 -0.00702 -0.00702 1.83453 A5 1.97683 -0.00006 0.00000 0.00095 0.00095 1.97778 A6 1.72901 0.00128 0.00000 0.01508 0.01508 1.74409 A7 2.09098 -0.00082 0.00000 -0.00384 -0.00392 2.08706 A8 2.06758 0.00026 0.00000 0.00071 0.00065 2.06823 A9 2.12411 0.00055 0.00000 0.00249 0.00243 2.12654 A10 2.08419 -0.00005 0.00000 -0.00047 -0.00048 2.08371 A11 2.15107 -0.00236 0.00000 -0.00918 -0.00918 2.14188 A12 2.04716 0.00240 0.00000 0.00976 0.00976 2.05692 A13 2.14310 0.00057 0.00000 0.00203 0.00203 2.14513 A14 2.04253 0.00105 0.00000 0.00727 0.00727 2.04980 A15 2.09708 -0.00162 0.00000 -0.00928 -0.00928 2.08780 A16 2.08444 -0.00005 0.00000 -0.00060 -0.00060 2.08383 A17 2.09155 0.00005 0.00000 0.00053 0.00053 2.09209 A18 2.10644 -0.00001 0.00000 0.00018 0.00018 2.10662 A19 2.09369 -0.00067 0.00000 -0.00332 -0.00341 2.09028 A20 2.05748 0.00090 0.00000 0.00487 0.00479 2.06227 A21 2.13150 -0.00024 0.00000 -0.00225 -0.00233 2.12917 A22 2.12737 0.00360 0.00000 0.01433 0.01433 2.14170 A23 1.95046 0.00126 0.00000 0.00504 0.00503 1.95550 A24 2.20536 -0.00486 0.00000 -0.01937 -0.01937 2.18599 A25 1.90506 0.00043 0.00000 0.00266 0.00266 1.90772 A26 2.01041 0.00441 0.00000 0.01760 0.01759 2.02800 A27 2.01103 0.00437 0.00000 0.01745 0.01744 2.02847 A28 2.26114 -0.00877 0.00000 -0.03485 -0.03486 2.22629 D1 -0.16109 -0.00026 0.00000 -0.02144 -0.02146 -0.18255 D2 3.01438 0.00013 0.00000 -0.00047 -0.00050 3.01387 D3 1.88700 -0.00095 0.00000 -0.03407 -0.03408 1.85292 D4 -1.22072 -0.00056 0.00000 -0.01310 -0.01312 -1.23384 D5 -2.52579 -0.00016 0.00000 -0.02204 -0.02204 -2.54783 D6 0.64968 0.00023 0.00000 -0.00107 -0.00108 0.64860 D7 0.16280 0.00031 0.00000 0.02160 0.02162 0.18441 D8 -3.01277 -0.00009 0.00000 -0.00152 -0.00153 -3.01431 D9 -1.88372 0.00095 0.00000 0.03447 0.03446 -1.84926 D10 1.22389 0.00055 0.00000 0.01134 0.01131 1.23521 D11 2.52678 -0.00017 0.00000 0.02021 0.02022 2.54700 D12 -0.64879 -0.00057 0.00000 -0.00291 -0.00293 -0.65171 D13 2.78608 0.00021 0.00000 -0.00600 -0.00600 2.78007 D14 -0.38911 0.00023 0.00000 -0.00116 -0.00116 -0.39027 D15 0.38442 -0.00019 0.00000 -0.00768 -0.00767 0.37676 D16 -2.79077 -0.00017 0.00000 -0.00284 -0.00282 -2.79359 D17 -1.55829 -0.00009 0.00000 -0.00791 -0.00793 -1.56622 D18 1.54970 -0.00008 0.00000 -0.00306 -0.00308 1.54662 D19 0.08632 0.00008 0.00000 0.01088 0.01086 0.09718 D20 -3.09836 0.00024 0.00000 0.01394 0.01392 -3.08445 D21 -3.09027 -0.00033 0.00000 -0.01083 -0.01086 -3.10114 D22 0.00823 -0.00017 0.00000 -0.00777 -0.00781 0.00042 D23 -0.00878 -0.00006 0.00000 -0.00036 -0.00038 -0.00916 D24 3.09954 0.00000 0.00000 0.00051 0.00052 3.10005 D25 -3.10983 -0.00009 0.00000 -0.00280 -0.00283 -3.11266 D26 -0.00150 -0.00003 0.00000 -0.00192 -0.00194 -0.00344 D27 -3.10385 -0.00008 0.00000 -0.00579 -0.00579 -3.10964 D28 0.03800 -0.00010 0.00000 -0.00695 -0.00696 0.03104 D29 -0.00449 0.00002 0.00000 -0.00302 -0.00301 -0.00750 D30 3.13735 0.00000 0.00000 -0.00417 -0.00417 3.13318 D31 0.01024 0.00009 0.00000 0.00044 0.00045 0.01069 D32 3.11048 0.00016 0.00000 0.00355 0.00356 3.11404 D33 -3.09708 -0.00002 0.00000 -0.00077 -0.00077 -3.09785 D34 0.00317 0.00005 0.00000 0.00234 0.00234 0.00551 D35 -0.08926 -0.00014 0.00000 -0.01104 -0.01100 -0.10026 D36 3.08779 0.00025 0.00000 0.01295 0.01292 3.10072 D37 3.09404 -0.00021 0.00000 -0.01419 -0.01415 3.07989 D38 -0.01209 0.00018 0.00000 0.00981 0.00978 -0.00231 D39 -3.13649 -0.00001 0.00000 0.00001 -0.00000 -3.13649 D40 0.00537 -0.00003 0.00000 -0.00122 -0.00121 0.00416 Item Value Threshold Converged? Maximum Force 0.008767 0.000450 NO RMS Force 0.002030 0.000300 NO Maximum Displacement 0.049803 0.001800 NO RMS Displacement 0.013822 0.001200 NO Predicted change in Energy=-5.867443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004958 0.006651 0.004363 2 6 0 0.004187 0.016149 1.469724 3 6 0 1.188486 0.005500 2.142910 4 6 0 2.398557 0.104987 1.419288 5 6 0 2.444235 0.205153 0.020489 6 6 0 1.280180 0.220854 -0.687147 7 1 0 1.264883 0.333987 -1.762754 8 1 0 3.396189 0.304559 -0.481110 9 1 0 3.320160 0.133222 1.988709 10 6 0 1.270315 -0.058182 3.645329 11 8 0 2.315263 -0.035280 4.241052 12 8 0 0.064604 -0.139750 4.209183 13 1 0 0.163496 -0.173888 5.176091 14 1 0 -0.945449 -0.020560 1.985418 15 1 0 -0.307119 -1.023466 -0.275447 16 7 0 -1.193165 0.833900 -0.619324 17 8 0 -1.052895 1.195463 -1.761360 18 8 0 -2.152001 1.002384 0.092656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465392 0.000000 3 C 2.444202 1.362298 0.000000 4 C 2.782265 2.396548 1.413435 0.000000 5 C 2.447394 2.844265 2.474154 1.403125 0.000000 6 C 1.466377 2.514390 2.839720 2.387731 1.362358 7 H 2.194826 3.484148 3.920198 3.385712 2.141827 8 H 3.438733 3.923597 3.442219 2.155600 1.080601 9 H 3.865775 3.358382 2.141057 1.083693 2.155530 10 C 3.855122 2.518305 1.505992 2.500962 3.819280 11 O 4.825847 3.608874 2.381909 2.826476 4.229373 12 O 4.207790 2.744556 2.356627 3.645647 4.829779 13 H 5.177306 3.714653 3.206707 4.380278 5.650282 14 H 2.197406 1.081247 2.139898 3.393912 3.924520 15 H 1.112127 2.055075 3.023914 3.386180 3.027711 16 N 1.583927 2.542930 3.740114 4.193772 3.746380 17 O 2.376995 3.598348 4.656515 4.818524 4.047915 18 O 2.377341 2.741920 4.044277 4.824194 4.665424 6 7 8 9 10 6 C 0.000000 7 H 1.081648 0.000000 8 H 2.127664 2.487156 0.000000 9 H 3.365918 4.282283 2.476922 0.000000 10 C 4.341463 5.422286 4.656009 2.642516 0.000000 11 O 5.042237 6.106173 4.856203 2.472097 1.203049 12 O 5.057836 6.109756 5.770244 3.950147 1.333538 13 H 5.981669 7.044044 6.533233 4.496471 1.892530 14 H 3.486303 4.365783 5.003927 4.268381 2.768813 15 H 2.058482 2.554594 3.939599 4.429614 4.335038 16 N 2.549090 2.756691 4.621848 5.259553 5.005178 17 O 2.747186 2.472698 4.714562 5.857899 6.016744 18 O 3.605378 3.945174 5.621262 5.856194 5.045645 11 12 13 14 15 11 O 0.000000 12 O 2.253308 0.000000 13 H 2.350236 0.972552 0.000000 14 H 3.964889 2.445310 3.381370 0.000000 15 H 5.315276 4.585960 5.537375 2.554368 0.000000 16 N 6.057046 5.083744 6.036804 2.752480 2.086417 17 O 6.992008 6.219243 7.175163 3.940635 2.772682 18 O 6.184043 4.812858 5.708455 2.466725 2.764626 16 17 18 16 N 0.000000 17 O 1.206089 0.000000 18 O 1.206097 2.163953 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 1.228184 0.133800 0.480373 2 6 0 -0.057651 -0.544609 0.296623 3 6 0 -1.180334 0.192517 0.068403 4 6 0 -1.068600 1.590783 -0.105275 5 6 0 0.157003 2.271093 -0.043353 6 6 0 1.301758 1.567465 0.181289 7 1 0 2.272758 2.043667 0.200128 8 1 0 0.188969 3.338469 -0.208841 9 1 0 -1.976185 2.141000 -0.324228 10 6 0 -2.547886 -0.425244 -0.058820 11 8 0 -3.534605 0.222260 -0.292170 12 8 0 -2.518167 -1.746983 0.115672 13 1 0 -3.417797 -2.104105 0.020873 14 1 0 -0.092558 -1.620486 0.398440 15 1 0 1.441338 0.053414 1.568918 16 7 0 2.450071 -0.691022 -0.098838 17 8 0 3.451455 -0.062528 -0.337323 18 8 0 2.281083 -1.878953 -0.221038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8080669 0.6009718 0.4605741 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 672.0245018227 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.228184 0.133800 0.480373 2 C 2 1.9255 1.100 -0.057651 -0.544609 0.296623 3 C 3 1.9255 1.100 -1.180334 0.192517 0.068403 4 C 4 1.9255 1.100 -1.068600 1.590783 -0.105275 5 C 5 1.9255 1.100 0.157003 2.271093 -0.043353 6 C 6 1.9255 1.100 1.301758 1.567465 0.181289 7 H 7 1.4430 1.100 2.272758 2.043667 0.200128 8 H 8 1.4430 1.100 0.188969 3.338469 -0.208841 9 H 9 1.4430 1.100 -1.976185 2.141000 -0.324228 10 C 10 1.9255 1.100 -2.547886 -0.425244 -0.058820 11 O 11 1.7500 1.100 -3.534605 0.222260 -0.292170 12 O 12 1.7500 1.100 -2.518167 -1.746983 0.115672 13 H 13 1.4430 1.100 -3.417797 -2.104105 0.020873 14 H 14 1.4430 1.100 -0.092558 -1.620486 0.398440 15 H 15 1.4430 1.100 1.441338 0.053414 1.568918 16 N 16 1.8300 1.100 2.450071 -0.691022 -0.098838 17 O 17 1.7500 1.100 3.451455 -0.062528 -0.337323 18 O 18 1.7500 1.100 2.281083 -1.878953 -0.221038 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.81D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262262/Gau-9643.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000812 0.000086 -0.000184 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7892652. Iteration 1 A*A^-1 deviation from unit magnitude is 2.55D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1579 30. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1010. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1118 788. Error on total polarization charges = 0.00878 SCF Done: E(RB3LYP) = -625.876809514 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0037 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 -0.005568085 0.004654771 -0.003055500 2 6 -0.000612310 -0.000772944 0.001262675 3 6 0.000998656 -0.000300718 0.001318304 4 6 -0.000196974 0.000134227 0.000385760 5 6 0.000238672 -0.000280752 0.000476711 6 6 -0.000004624 -0.000603292 -0.001165277 7 1 -0.000054020 0.000302655 -0.000038507 8 1 0.000022107 0.000061719 0.000019640 9 1 0.000266086 -0.000078214 -0.000145598 10 6 -0.003134805 0.000230732 -0.002458961 11 8 0.002543946 -0.000019998 0.001073775 12 8 -0.000246502 -0.000009755 -0.000037958 13 1 0.000308761 0.000018184 -0.000329292 14 1 -0.000094213 0.000368837 -0.000174904 15 1 0.001231433 -0.000997860 0.000626742 16 7 0.006082802 -0.003487625 0.002976405 17 8 0.001232815 0.000730422 -0.003865477 18 8 -0.003013745 0.000049611 0.003131462 ------------------------------------------------------------------- Cartesian Forces: Max 0.006082802 RMS 0.001879206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005541968 RMS 0.000992134 Search for a local minimum. Step number 2 out of a maximum of 96 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= -6.75D-04 DEPred=-5.87D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 9.95D-02 DXNew= 5.0454D-01 2.9862D-01 Trust test= 1.15D+00 RLast= 9.95D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00235 0.00645 0.01229 0.01309 Eigenvalues --- 0.01648 0.01743 0.01827 0.01961 0.02103 Eigenvalues --- 0.02168 0.02308 0.02555 0.03683 0.06275 Eigenvalues --- 0.06984 0.15380 0.15967 0.15975 0.15990 Eigenvalues --- 0.16069 0.17754 0.19241 0.21196 0.21975 Eigenvalues --- 0.23441 0.24961 0.24997 0.25000 0.25000 Eigenvalues --- 0.30716 0.32270 0.32911 0.34760 0.35408 Eigenvalues --- 0.35503 0.35590 0.35686 0.37021 0.42142 Eigenvalues --- 0.43925 0.49015 0.52724 0.53169 0.58378 Eigenvalues --- 0.97711 1.02845 1.05972 RFO step: Lambda=-3.47051448D-04 EMin= 2.29981113D-03 Quartic linear search produced a step of 0.18002. Iteration 1 RMS(Cart)= 0.01595991 RMS(Int)= 0.00029811 Iteration 2 RMS(Cart)= 0.00031281 RMS(Int)= 0.00013573 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76919 0.00075 -0.00058 0.00208 0.00150 2.77069 R2 2.77105 0.00042 -0.00038 0.00114 0.00077 2.77182 R3 2.10162 0.00042 0.00002 0.00153 0.00155 2.10317 R4 2.99319 -0.00554 -0.00420 -0.02983 -0.03403 2.95916 R5 2.57437 0.00027 -0.00107 -0.00011 -0.00118 2.57319 R6 2.04326 -0.00001 -0.00067 -0.00048 -0.00116 2.04211 R7 2.67100 -0.00003 0.00005 -0.00007 -0.00003 2.67098 R8 2.84591 -0.00179 -0.00107 -0.00740 -0.00846 2.83745 R9 2.65152 0.00013 -0.00108 -0.00037 -0.00146 2.65006 R10 2.04788 0.00015 -0.00083 -0.00005 -0.00089 2.04700 R11 2.57448 0.00059 -0.00080 0.00082 0.00002 2.57450 R12 2.04204 0.00002 -0.00059 -0.00033 -0.00092 2.04112 R13 2.04402 0.00007 -0.00064 -0.00018 -0.00083 2.04319 R14 2.27343 0.00274 0.00145 0.00402 0.00547 2.27890 R15 2.52002 -0.00021 -0.00042 -0.00070 -0.00111 2.51891 R16 1.83786 -0.00030 -0.00016 -0.00077 -0.00093 1.83692 R17 2.27918 0.00402 0.00066 0.00505 0.00571 2.28489 R18 2.27919 0.00425 0.00077 0.00538 0.00615 2.28534 A1 2.06131 0.00030 0.00055 0.00202 0.00254 2.06385 A2 1.83118 -0.00045 -0.00134 -0.00980 -0.01117 1.82001 A3 1.97139 -0.00007 -0.00068 0.00193 0.00125 1.97264 A4 1.83453 -0.00046 -0.00126 -0.00992 -0.01123 1.82331 A5 1.97778 -0.00008 0.00017 0.00243 0.00259 1.98037 A6 1.74409 0.00076 0.00271 0.01241 0.01516 1.75925 A7 2.08706 -0.00034 -0.00071 -0.00238 -0.00310 2.08396 A8 2.06823 -0.00002 0.00012 -0.00036 -0.00026 2.06798 A9 2.12654 0.00036 0.00044 0.00278 0.00320 2.12974 A10 2.08371 0.00024 -0.00009 0.00089 0.00080 2.08452 A11 2.14188 -0.00044 -0.00165 -0.00307 -0.00472 2.13716 A12 2.05692 0.00020 0.00176 0.00214 0.00390 2.06082 A13 2.14513 0.00001 0.00037 0.00016 0.00052 2.14565 A14 2.04980 0.00026 0.00131 0.00281 0.00412 2.05392 A15 2.08780 -0.00027 -0.00167 -0.00294 -0.00461 2.08319 A16 2.08383 0.00026 -0.00011 0.00122 0.00111 2.08494 A17 2.09209 -0.00015 0.00010 -0.00081 -0.00072 2.09137 A18 2.10662 -0.00010 0.00003 -0.00045 -0.00042 2.10620 A19 2.09028 -0.00045 -0.00061 -0.00278 -0.00341 2.08686 A20 2.06227 0.00021 0.00086 0.00165 0.00249 2.06476 A21 2.12917 0.00024 -0.00042 0.00117 0.00073 2.12990 A22 2.14170 -0.00044 0.00258 -0.00038 0.00218 2.14388 A23 1.95550 0.00014 0.00091 0.00126 0.00214 1.95764 A24 2.18599 0.00030 -0.00349 -0.00087 -0.00437 2.18162 A25 1.90772 -0.00062 0.00048 -0.00428 -0.00380 1.90392 A26 2.02800 -0.00067 0.00317 -0.00175 0.00069 2.02870 A27 2.02847 -0.00069 0.00314 -0.00187 0.00054 2.02902 A28 2.22629 0.00136 -0.00627 0.00168 -0.00532 2.22097 D1 -0.18255 0.00014 -0.00386 -0.00575 -0.00962 -0.19217 D2 3.01387 0.00007 -0.00009 -0.00654 -0.00665 3.00722 D3 1.85292 -0.00060 -0.00613 -0.02434 -0.03046 1.82246 D4 -1.23384 -0.00067 -0.00236 -0.02514 -0.02749 -1.26133 D5 -2.54783 0.00001 -0.00397 -0.01430 -0.01827 -2.56610 D6 0.64860 -0.00006 -0.00020 -0.01510 -0.01530 0.63329 D7 0.18441 -0.00017 0.00389 0.00507 0.00897 0.19338 D8 -3.01431 -0.00010 -0.00028 0.00570 0.00543 -3.00888 D9 -1.84926 0.00057 0.00620 0.02361 0.02979 -1.81947 D10 1.23521 0.00065 0.00204 0.02424 0.02625 1.26146 D11 2.54700 -0.00003 0.00364 0.01344 0.01709 2.56410 D12 -0.65171 0.00005 -0.00053 0.01407 0.01355 -0.63816 D13 2.78007 0.00022 -0.00108 0.03691 0.03580 2.81587 D14 -0.39027 0.00007 -0.00021 -0.02959 -0.02978 -0.42005 D15 0.37676 -0.00008 -0.00138 0.02895 0.02756 0.40432 D16 -2.79359 -0.00023 -0.00051 -0.03754 -0.03802 -2.83160 D17 -1.56622 0.00007 -0.00143 0.03286 0.03141 -1.53481 D18 1.54662 -0.00008 -0.00055 -0.03363 -0.03417 1.51245 D19 0.09718 -0.00008 0.00196 0.00257 0.00451 0.10169 D20 -3.08445 -0.00006 0.00251 0.00143 0.00393 -3.08052 D21 -3.10114 -0.00002 -0.00196 0.00328 0.00131 -3.09983 D22 0.00042 0.00000 -0.00141 0.00214 0.00073 0.00115 D23 -0.00916 -0.00004 -0.00007 0.00102 0.00095 -0.00821 D24 3.10005 0.00004 0.00009 0.00169 0.00178 3.10184 D25 -3.11266 -0.00005 -0.00051 0.00222 0.00170 -3.11096 D26 -0.00344 0.00004 -0.00035 0.00289 0.00254 -0.00091 D27 -3.10964 -0.00009 -0.00104 -0.00893 -0.00998 -3.11962 D28 0.03104 0.00003 -0.00125 0.00177 0.00052 0.03156 D29 -0.00750 -0.00008 -0.00054 -0.01007 -0.01062 -0.01812 D30 3.13318 0.00005 -0.00075 0.00062 -0.00012 3.13306 D31 0.01069 0.00003 0.00008 -0.00166 -0.00158 0.00911 D32 3.11404 0.00004 0.00064 -0.00306 -0.00242 3.11163 D33 -3.09785 -0.00006 -0.00014 -0.00245 -0.00259 -3.10044 D34 0.00551 -0.00006 0.00042 -0.00385 -0.00343 0.00208 D35 -0.10026 0.00009 -0.00198 -0.00133 -0.00330 -0.10356 D36 3.10072 0.00002 0.00233 -0.00199 0.00033 3.10105 D37 3.07989 0.00009 -0.00255 0.00009 -0.00245 3.07745 D38 -0.00231 0.00002 0.00176 -0.00057 0.00118 -0.00113 D39 -3.13649 -0.00009 -0.00000 -0.00685 -0.00683 3.13986 D40 0.00416 0.00003 -0.00022 0.00417 0.00394 0.00810 Item Value Threshold Converged? Maximum Force 0.005542 0.000450 NO RMS Force 0.000992 0.000300 NO Maximum Displacement 0.060026 0.001800 NO RMS Displacement 0.016020 0.001200 NO Predicted change in Energy=-1.932976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004865 0.024462 0.007398 2 6 0 0.003619 0.034473 1.473549 3 6 0 1.188969 0.009621 2.143240 4 6 0 2.398644 0.099677 1.417751 5 6 0 2.443448 0.205600 0.020123 6 6 0 1.279474 0.234966 -0.687230 7 1 0 1.264276 0.352660 -1.761907 8 1 0 3.395515 0.299436 -0.481288 9 1 0 3.323518 0.115178 1.981437 10 6 0 1.266755 -0.059477 3.641144 11 8 0 2.312164 -0.059599 4.242321 12 8 0 0.060850 -0.130946 4.204559 13 1 0 0.163286 -0.175163 5.170194 14 1 0 -0.946107 0.006652 1.988352 15 1 0 -0.289305 -1.014998 -0.260257 16 7 0 -1.183828 0.834355 -0.611618 17 8 0 -1.061104 1.163699 -1.768520 18 8 0 -2.160156 0.971086 0.088824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466186 0.000000 3 C 2.442160 1.361675 0.000000 4 C 2.779376 2.396562 1.413420 0.000000 5 C 2.445335 2.845083 2.473813 1.402353 0.000000 6 C 1.466781 2.517333 2.840868 2.387842 1.362368 7 H 2.196422 3.486929 3.920908 3.385413 2.141893 8 H 3.436704 3.923844 3.441073 2.154068 1.080116 9 H 3.862450 3.359493 2.143274 1.083224 2.151617 10 C 3.847534 2.510539 1.501513 2.499995 3.816630 11 O 4.823409 3.606151 2.381701 2.830378 4.232556 12 O 4.200411 2.736614 2.354029 3.644827 4.826961 13 H 5.169082 3.706025 3.201347 4.376436 5.645118 14 H 2.197463 1.080636 2.140689 3.394347 3.924613 15 H 1.112948 2.047749 3.001988 3.359059 3.006062 16 N 1.565918 2.529381 3.728216 4.182368 3.735179 17 O 2.363902 3.594412 4.657960 4.822274 4.049578 18 O 2.364327 2.734343 4.044957 4.827842 4.667318 6 7 8 9 10 6 C 0.000000 7 H 1.081210 0.000000 8 H 2.127017 2.486966 0.000000 9 H 3.363666 4.278961 2.470658 0.000000 10 C 4.338395 5.418747 4.653481 2.648662 0.000000 11 O 5.045165 6.108910 4.859531 2.482938 1.205942 12 O 5.054556 6.105803 5.767355 3.955737 1.332948 13 H 5.976913 7.038807 6.527772 4.498838 1.889185 14 H 3.487703 4.366915 5.003451 4.271010 2.762761 15 H 2.050801 2.557157 3.918481 4.399429 4.307582 16 N 2.536305 2.747437 4.612322 5.249507 4.989016 17 O 2.740445 2.462767 4.718620 5.864000 6.014944 18 O 3.602109 3.941369 5.625089 5.863893 5.042296 11 12 13 14 15 11 O 0.000000 12 O 2.252760 0.000000 13 H 2.343497 0.972059 0.000000 14 H 3.962461 2.438129 3.374601 0.000000 15 H 5.287120 4.564947 5.513616 2.555660 0.000000 16 N 6.048293 5.067208 6.021893 2.738877 2.084163 17 O 7.000401 6.213901 7.171990 3.932692 2.759937 18 O 6.189951 4.804854 5.703734 2.451989 2.750722 16 17 18 16 N 0.000000 17 O 1.209111 0.000000 18 O 1.209351 2.166736 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 1.228514 0.131193 0.457493 2 6 0 -0.057827 -0.547848 0.273289 3 6 0 -1.180694 0.193020 0.062477 4 6 0 -1.069191 1.592803 -0.098548 5 6 0 0.156683 2.271527 -0.042316 6 6 0 1.303838 1.566689 0.165730 7 1 0 2.274669 2.042403 0.179811 8 1 0 0.187098 3.339649 -0.199927 9 1 0 -1.975694 2.149689 -0.302274 10 6 0 -2.543416 -0.425858 -0.058021 11 8 0 -3.539375 0.221317 -0.266652 12 8 0 -2.511081 -1.748587 0.103508 13 1 0 -3.412903 -2.101309 0.018643 14 1 0 -0.090105 -1.624184 0.364027 15 1 0 1.422840 0.059133 1.550973 16 7 0 2.438605 -0.684792 -0.109911 17 8 0 3.455132 -0.062214 -0.312443 18 8 0 2.282376 -1.880642 -0.199725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8147984 0.6022808 0.4607225 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 672.6135183703 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.228514 0.131193 0.457493 2 C 2 1.9255 1.100 -0.057827 -0.547848 0.273289 3 C 3 1.9255 1.100 -1.180694 0.193020 0.062477 4 C 4 1.9255 1.100 -1.069191 1.592803 -0.098548 5 C 5 1.9255 1.100 0.156683 2.271527 -0.042316 6 C 6 1.9255 1.100 1.303838 1.566689 0.165730 7 H 7 1.4430 1.100 2.274669 2.042403 0.179811 8 H 8 1.4430 1.100 0.187098 3.339649 -0.199927 9 H 9 1.4430 1.100 -1.975694 2.149689 -0.302274 10 C 10 1.9255 1.100 -2.543416 -0.425858 -0.058021 11 O 11 1.7500 1.100 -3.539375 0.221317 -0.266652 12 O 12 1.7500 1.100 -2.511081 -1.748587 0.103508 13 H 13 1.4430 1.100 -3.412903 -2.101309 0.018643 14 H 14 1.4430 1.100 -0.090105 -1.624184 0.364027 15 H 15 1.4430 1.100 1.422840 0.059133 1.550973 16 N 16 1.8300 1.100 2.438605 -0.684792 -0.109911 17 O 17 1.7500 1.100 3.455132 -0.062214 -0.312443 18 O 18 1.7500 1.100 2.282376 -1.880642 -0.199725 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.85D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262262/Gau-9643.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000078 0.000028 -0.000160 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7921875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1100 1014. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1085 885. Error on total polarization charges = 0.00879 SCF Done: E(RB3LYP) = -625.876811166 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0037 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 -0.002858164 0.005355004 -0.001207884 2 6 0.000500405 -0.000793491 0.000333570 3 6 0.000899039 0.000263357 0.000580360 4 6 -0.000042481 0.000024804 0.000347544 5 6 0.000108674 -0.000169553 -0.000073551 6 6 0.000898056 -0.000731437 -0.000070379 7 1 -0.000273283 0.000305991 -0.000236344 8 1 0.000334652 0.000068545 -0.000133939 9 1 0.000243725 -0.000062301 0.000488104 10 6 0.000892703 -0.001214601 0.001564473 11 8 -0.000492479 0.000509498 -0.001242401 12 8 -0.000497446 0.000387793 -0.000345815 13 1 0.000059608 0.000016659 0.000225361 14 1 -0.000333837 0.000315335 0.000000401 15 1 0.000344906 -0.000580754 0.000175277 16 7 -0.002138636 -0.010063322 -0.002396656 17 8 0.002048149 0.003307036 -0.000524274 18 8 0.000306410 0.003061438 0.002516153 ------------------------------------------------------------------- Cartesian Forces: Max 0.010063322 RMS 0.001893033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002498534 RMS 0.000831435 Search for a local minimum. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.65D-06 DEPred=-1.93D-04 R= 8.55D-03 Trust test= 8.55D-03 RLast= 1.16D-01 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00227 0.00265 0.00653 0.01284 0.01647 Eigenvalues --- 0.01725 0.01777 0.01959 0.02104 0.02143 Eigenvalues --- 0.02298 0.02378 0.02561 0.03598 0.06544 Eigenvalues --- 0.06937 0.13045 0.15962 0.15989 0.16002 Eigenvalues --- 0.16080 0.16331 0.19282 0.21622 0.21978 Eigenvalues --- 0.23456 0.24978 0.24997 0.25000 0.25350 Eigenvalues --- 0.30883 0.32281 0.32900 0.34853 0.35419 Eigenvalues --- 0.35500 0.35590 0.35686 0.37838 0.42198 Eigenvalues --- 0.44253 0.49061 0.52766 0.54132 0.58438 Eigenvalues --- 0.92879 1.02846 1.07170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.42615172D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.36886 -0.36886 Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.03162085 RMS(Int)= 0.00123418 Iteration 2 RMS(Cart)= 0.00118682 RMS(Int)= 0.00058586 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00058586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77069 0.00130 0.00027 0.00126 0.00152 2.77221 R2 2.77182 0.00103 0.00014 0.00048 0.00063 2.77244 R3 2.10317 0.00040 0.00028 0.00373 0.00401 2.10718 R4 2.95916 -0.00190 -0.00607 -0.09545 -0.10152 2.85764 R5 2.57319 0.00117 -0.00021 -0.00729 -0.00750 2.56569 R6 2.04211 0.00029 -0.00021 -0.00560 -0.00581 2.03630 R7 2.67098 -0.00016 -0.00000 0.00006 0.00005 2.67103 R8 2.83745 0.00021 -0.00151 -0.02331 -0.02482 2.81263 R9 2.65006 0.00063 -0.00026 -0.00818 -0.00844 2.64162 R10 2.04700 0.00046 -0.00016 -0.00571 -0.00586 2.04113 R11 2.57450 0.00084 0.00000 -0.00355 -0.00354 2.57096 R12 2.04112 0.00036 -0.00016 -0.00463 -0.00479 2.03633 R13 2.04319 0.00027 -0.00015 -0.00477 -0.00492 2.03827 R14 2.27890 -0.00105 0.00098 0.01874 0.01971 2.29861 R15 2.51891 0.00032 -0.00020 -0.00433 -0.00453 2.51438 R16 1.83692 0.00023 -0.00017 -0.00271 -0.00287 1.83405 R17 2.28489 0.00161 0.00102 0.01599 0.01701 2.30190 R18 2.28534 0.00156 0.00110 0.01745 0.01855 2.30389 A1 2.06385 -0.00093 0.00045 0.00764 0.00789 2.07174 A2 1.82001 -0.00011 -0.00199 -0.03072 -0.03292 1.78709 A3 1.97264 0.00078 0.00022 0.00027 0.00046 1.97310 A4 1.82331 -0.00003 -0.00200 -0.03037 -0.03265 1.79065 A5 1.98037 0.00046 0.00046 0.00691 0.00729 1.98766 A6 1.75925 -0.00021 0.00270 0.04459 0.04747 1.80672 A7 2.08396 0.00051 -0.00055 -0.00943 -0.01009 2.07388 A8 2.06798 -0.00041 -0.00005 -0.00055 -0.00065 2.06733 A9 2.12974 -0.00010 0.00057 0.00885 0.00935 2.13908 A10 2.08452 -0.00001 0.00014 0.00135 0.00146 2.08598 A11 2.13716 0.00055 -0.00084 -0.01776 -0.01859 2.11857 A12 2.06082 -0.00054 0.00070 0.01647 0.01718 2.07800 A13 2.14565 -0.00008 0.00009 0.00281 0.00286 2.14852 A14 2.05392 -0.00026 0.00074 0.01481 0.01555 2.06947 A15 2.08319 0.00034 -0.00082 -0.01751 -0.01832 2.06487 A16 2.08494 0.00022 0.00020 0.00212 0.00229 2.08723 A17 2.09137 -0.00014 -0.00013 -0.00124 -0.00136 2.09002 A18 2.10620 -0.00007 -0.00008 -0.00083 -0.00089 2.10531 A19 2.08686 0.00033 -0.00061 -0.00984 -0.01054 2.07632 A20 2.06476 -0.00040 0.00044 0.00892 0.00927 2.07403 A21 2.12990 0.00008 0.00013 -0.00039 -0.00034 2.12956 A22 2.14388 -0.00107 0.00039 0.01634 0.01670 2.16058 A23 1.95764 0.00018 0.00038 0.00920 0.00956 1.96720 A24 2.18162 0.00089 -0.00078 -0.02563 -0.02644 2.15518 A25 1.90392 -0.00007 -0.00068 -0.00589 -0.00657 1.89735 A26 2.02870 -0.00014 0.00012 0.02419 0.02121 2.04991 A27 2.02902 -0.00012 0.00010 0.02375 0.02074 2.04976 A28 2.22097 0.00073 -0.00095 -0.03406 -0.03811 2.18286 D1 -0.19217 0.00029 -0.00172 -0.03214 -0.03394 -0.22612 D2 3.00722 0.00023 -0.00119 -0.01082 -0.01217 2.99505 D3 1.82246 -0.00033 -0.00544 -0.08817 -0.09351 1.72894 D4 -1.26133 -0.00039 -0.00491 -0.06685 -0.07174 -1.33307 D5 -2.56610 -0.00031 -0.00326 -0.05266 -0.05595 -2.62205 D6 0.63329 -0.00037 -0.00273 -0.03134 -0.03417 0.59912 D7 0.19338 -0.00035 0.00160 0.03073 0.03239 0.22577 D8 -3.00888 -0.00026 0.00097 0.00696 0.00797 -3.00091 D9 -1.81947 0.00032 0.00532 0.08698 0.09214 -1.72733 D10 1.26146 0.00041 0.00468 0.06321 0.06772 1.32917 D11 2.56410 0.00038 0.00305 0.04858 0.05173 2.61583 D12 -0.63816 0.00047 0.00242 0.02481 0.02732 -0.61085 D13 2.81587 -0.00246 0.00639 -0.06335 -0.05694 2.75893 D14 -0.42005 0.00243 -0.00531 0.07974 0.07437 -0.34567 D15 0.40432 -0.00239 0.00492 -0.08337 -0.07831 0.32601 D16 -2.83160 0.00250 -0.00678 0.05973 0.05301 -2.77859 D17 -1.53481 -0.00241 0.00560 -0.07498 -0.06942 -1.60424 D18 1.51245 0.00247 -0.00610 0.06811 0.06190 1.57435 D19 0.10169 -0.00004 0.00081 0.01598 0.01672 0.11842 D20 -3.08052 -0.00002 0.00070 0.01807 0.01873 -3.06179 D21 -3.09983 0.00001 0.00023 -0.00648 -0.00637 -3.10620 D22 0.00115 0.00003 0.00013 -0.00439 -0.00437 -0.00322 D23 -0.00821 -0.00004 0.00017 0.00066 0.00077 -0.00744 D24 3.10184 0.00003 0.00032 0.00422 0.00458 3.10642 D25 -3.11096 -0.00008 0.00030 -0.00056 -0.00037 -3.11133 D26 -0.00091 -0.00002 0.00045 0.00300 0.00344 0.00253 D27 -3.11962 0.00026 -0.00178 -0.01739 -0.01924 -3.13886 D28 0.03156 -0.00029 0.00009 -0.00696 -0.00682 0.02474 D29 -0.01812 0.00029 -0.00190 -0.01564 -0.01758 -0.03570 D30 3.13306 -0.00026 -0.00002 -0.00521 -0.00516 3.12790 D31 0.00911 0.00000 -0.00028 -0.00208 -0.00234 0.00677 D32 3.11163 0.00003 -0.00043 -0.00081 -0.00121 3.11042 D33 -3.10044 -0.00005 -0.00046 -0.00626 -0.00672 -3.10716 D34 0.00208 -0.00003 -0.00061 -0.00500 -0.00559 -0.00351 D35 -0.10356 0.00011 -0.00059 -0.01326 -0.01375 -0.11731 D36 3.10105 0.00003 0.00006 0.01111 0.01115 3.11220 D37 3.07745 0.00008 -0.00044 -0.01453 -0.01488 3.06257 D38 -0.00113 0.00001 0.00021 0.00984 0.01002 0.00889 D39 3.13986 0.00028 -0.00122 -0.00859 -0.00968 3.13017 D40 0.00810 -0.00028 0.00070 0.00183 0.00241 0.01051 Item Value Threshold Converged? Maximum Force 0.002499 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.139627 0.001800 NO RMS Displacement 0.032148 0.001200 NO Predicted change in Energy=-1.009618D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004480 0.038088 0.012347 2 6 0 0.001135 0.062704 1.479128 3 6 0 1.187889 0.019435 2.137239 4 6 0 2.393910 0.097565 1.404272 5 6 0 2.434866 0.210612 0.011568 6 6 0 1.272037 0.257229 -0.693129 7 1 0 1.257543 0.370838 -1.765636 8 1 0 3.384665 0.295320 -0.490313 9 1 0 3.328547 0.094966 1.945666 10 6 0 1.248267 -0.059972 3.622269 11 8 0 2.285749 -0.098146 4.256097 12 8 0 0.042935 -0.111829 4.183390 13 1 0 0.150041 -0.172612 5.146083 14 1 0 -0.946924 0.039169 1.990765 15 1 0 -0.215417 -1.032331 -0.209528 16 7 0 -1.169223 0.773268 -0.594837 17 8 0 -1.055220 1.161347 -1.743833 18 8 0 -2.140396 0.966028 0.116524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466992 0.000000 3 C 2.432277 1.357707 0.000000 4 C 2.765930 2.394199 1.413446 0.000000 5 C 2.436502 2.845813 2.471836 1.397884 0.000000 6 C 1.467113 2.524229 2.841585 2.383942 1.360493 7 H 2.200480 3.493136 3.919281 3.378509 2.137806 8 H 3.427023 3.921871 3.435980 2.147127 1.077580 9 H 3.845826 3.360114 2.150539 1.080121 2.133723 10 C 3.819446 2.482628 1.488377 2.501365 3.810301 11 O 4.819975 3.599567 2.389284 2.860578 4.258355 12 O 4.173914 2.710211 2.348379 3.646152 4.819688 13 H 5.140120 3.677514 3.188598 4.371395 5.632985 14 H 2.195293 1.077563 2.139923 3.392426 3.922131 15 H 1.115069 2.024242 2.929641 3.269496 2.935607 16 N 1.512197 2.485150 3.686256 4.141126 3.697805 17 O 2.338555 3.565162 4.625821 4.789436 4.020700 18 O 2.339320 2.694224 4.007095 4.792959 4.638393 6 7 8 9 10 6 C 0.000000 7 H 1.078605 0.000000 8 H 2.122682 2.481290 0.000000 9 H 3.349448 4.258982 2.444848 0.000000 10 C 4.327106 5.405109 4.647984 2.676297 0.000000 11 O 5.064458 6.126860 4.887825 2.542205 1.216373 12 O 5.042552 6.090907 5.759898 3.980630 1.330553 13 H 5.961546 7.020951 6.515420 4.518536 1.881700 14 H 3.489216 4.368092 4.998401 4.276072 2.736877 15 H 2.027155 2.561243 3.847348 4.298295 4.215510 16 N 2.497140 2.724319 4.580093 5.210008 4.931788 17 O 2.708788 2.444228 4.694027 5.828120 5.965964 18 O 3.578077 3.929729 5.598607 5.832139 4.982566 11 12 13 14 15 11 O 0.000000 12 O 2.244034 0.000000 13 H 2.314923 0.970538 0.000000 14 H 3.949779 2.410440 3.347269 0.000000 15 H 5.202916 4.495753 5.436474 2.554311 0.000000 16 N 6.018949 5.008410 5.966013 2.696972 2.078075 17 O 6.981945 6.161079 7.120607 3.901056 2.805634 18 O 6.152990 4.740053 5.642611 2.407535 2.793796 16 17 18 16 N 0.000000 17 O 1.218111 0.000000 18 O 1.219167 2.162565 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 1.228115 0.123986 0.442328 2 6 0 -0.059419 -0.550329 0.243280 3 6 0 -1.171054 0.205009 0.050669 4 6 0 -1.044650 1.604949 -0.097725 5 6 0 0.183852 2.270070 -0.047955 6 6 0 1.326544 1.557024 0.143772 7 1 0 2.297352 2.026691 0.162044 8 1 0 0.220812 3.336703 -0.196634 9 1 0 -1.935252 2.187276 -0.283153 10 6 0 -2.520122 -0.414487 -0.056604 11 8 0 -3.543559 0.219155 -0.231637 12 8 0 -2.490963 -1.737013 0.086379 13 1 0 -3.397087 -2.077708 0.017030 14 1 0 -0.095578 -1.623758 0.330368 15 1 0 1.342879 0.098152 1.551175 16 7 0 2.404132 -0.686970 -0.053730 17 8 0 3.431244 -0.085780 -0.313357 18 8 0 2.238072 -1.885848 -0.200300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8228280 0.6110911 0.4655880 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 675.2031595228 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.228115 0.123986 0.442328 2 C 2 1.9255 1.100 -0.059419 -0.550329 0.243280 3 C 3 1.9255 1.100 -1.171054 0.205009 0.050669 4 C 4 1.9255 1.100 -1.044650 1.604949 -0.097725 5 C 5 1.9255 1.100 0.183852 2.270070 -0.047955 6 C 6 1.9255 1.100 1.326544 1.557024 0.143772 7 H 7 1.4430 1.100 2.297352 2.026691 0.162044 8 H 8 1.4430 1.100 0.220812 3.336703 -0.196634 9 H 9 1.4430 1.100 -1.935252 2.187276 -0.283153 10 C 10 1.9255 1.100 -2.520122 -0.414487 -0.056604 11 O 11 1.7500 1.100 -3.543559 0.219155 -0.231637 12 O 12 1.7500 1.100 -2.490963 -1.737013 0.086379 13 H 13 1.4430 1.100 -3.397087 -2.077708 0.017030 14 H 14 1.4430 1.100 -0.095578 -1.623758 0.330368 15 H 15 1.4430 1.100 1.342879 0.098152 1.551175 16 N 16 1.8300 1.100 2.404132 -0.686970 -0.053730 17 O 17 1.7500 1.100 3.431244 -0.085780 -0.313357 18 O 18 1.7500 1.100 2.238072 -1.885848 -0.200300 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.90D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262262/Gau-9643.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000591 -0.000058 0.002720 Ang= 0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7795632. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1139 110. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1302 670. Error on total polarization charges = 0.00876 SCF Done: E(RB3LYP) = -625.875434269 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0036 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 0.001780082 -0.002005833 0.001153308 2 6 0.001552564 -0.002349920 -0.003507225 3 6 0.002851248 0.001382560 -0.000592681 4 6 0.000393947 -0.000210703 0.001778017 5 6 0.000121014 0.000379265 -0.001220952 6 6 0.001619460 -0.002605028 0.001327000 7 1 -0.001182949 0.000707549 -0.001730633 8 1 0.001895584 0.000348677 -0.000988617 9 1 0.001064494 -0.000263140 0.003439880 10 6 0.014051868 -0.003586673 0.018524795 11 8 -0.009106892 0.001776761 -0.011754874 12 8 -0.003571757 0.000910222 -0.002960481 13 1 0.000015402 -0.000005529 0.001584393 14 1 -0.001700243 0.000471852 0.000974826 15 1 -0.000923425 -0.001156470 -0.000672552 16 7 -0.017267628 0.018877818 -0.007999484 17 8 0.002977622 -0.006482012 0.003296837 18 8 0.005429608 -0.006189398 -0.000651559 ------------------------------------------------------------------- Cartesian Forces: Max 0.018877818 RMS 0.005669565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013946207 RMS 0.003144579 Search for a local minimum. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 1.38D-03 DEPred=-1.01D-03 R=-1.36D+00 Trust test=-1.36D+00 RLast= 2.96D-01 DXMaxT set to 7.50D-02 ITU= -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00643 0.01026 0.01286 0.01649 Eigenvalues --- 0.01743 0.01826 0.01956 0.02104 0.02157 Eigenvalues --- 0.02307 0.02554 0.03262 0.05791 0.06780 Eigenvalues --- 0.07124 0.15773 0.15922 0.15951 0.15990 Eigenvalues --- 0.16100 0.18495 0.19376 0.21184 0.22016 Eigenvalues --- 0.23201 0.23618 0.24980 0.24998 0.25001 Eigenvalues --- 0.26176 0.31295 0.32481 0.34735 0.35374 Eigenvalues --- 0.35493 0.35584 0.35655 0.36085 0.42087 Eigenvalues --- 0.43606 0.49109 0.52617 0.53139 0.58492 Eigenvalues --- 0.94192 1.02844 1.06523 RFO step: Lambda=-3.56682794D-04 EMin= 2.30028538D-03 Quartic linear search produced a step of -0.76358. Iteration 1 RMS(Cart)= 0.02694471 RMS(Int)= 0.00062690 Iteration 2 RMS(Cart)= 0.00055350 RMS(Int)= 0.00028045 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00028045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77221 0.00344 -0.00116 0.00312 0.00195 2.77416 R2 2.77244 0.00264 -0.00048 0.00234 0.00185 2.77429 R3 2.10718 0.00142 -0.00306 0.00150 -0.00156 2.10561 R4 2.85764 0.01205 0.07752 0.00574 0.08326 2.94090 R5 2.56569 0.00648 0.00573 0.00332 0.00905 2.57474 R6 2.03630 0.00195 0.00443 0.00133 0.00576 2.04206 R7 2.67103 -0.00078 -0.00004 -0.00041 -0.00044 2.67059 R8 2.81263 0.00548 0.01895 0.00319 0.02215 2.83477 R9 2.64162 0.00396 0.00645 0.00231 0.00877 2.65039 R10 2.04113 0.00265 0.00448 0.00195 0.00643 2.04756 R11 2.57096 0.00402 0.00271 0.00218 0.00488 2.57584 R12 2.03633 0.00216 0.00366 0.00154 0.00520 2.04153 R13 2.03827 0.00181 0.00376 0.00127 0.00503 2.04330 R14 2.29861 -0.01395 -0.01505 -0.00270 -0.01776 2.28086 R15 2.51438 0.00260 0.00346 0.00104 0.00450 2.51888 R16 1.83405 0.00157 0.00219 0.00068 0.00288 1.83693 R17 2.30190 -0.00490 -0.01299 -0.00011 -0.01309 2.28880 R18 2.30389 -0.00568 -0.01416 -0.00024 -0.01441 2.28949 A1 2.07174 -0.00367 -0.00602 -0.00353 -0.00945 2.06229 A2 1.78709 0.00023 0.02514 -0.00414 0.02117 1.80826 A3 1.97310 0.00311 -0.00035 0.00673 0.00644 1.97954 A4 1.79065 0.00048 0.02493 -0.00422 0.02088 1.81153 A5 1.98766 0.00116 -0.00556 0.00416 -0.00135 1.98630 A6 1.80672 -0.00158 -0.03625 -0.00173 -0.03808 1.76864 A7 2.07388 0.00254 0.00770 0.00249 0.01017 2.08405 A8 2.06733 -0.00121 0.00049 -0.00151 -0.00102 2.06631 A9 2.13908 -0.00129 -0.00714 -0.00071 -0.00785 2.13123 A10 2.08598 -0.00030 -0.00111 -0.00021 -0.00132 2.08465 A11 2.11857 0.00431 0.01419 0.00396 0.01815 2.13672 A12 2.07800 -0.00401 -0.01312 -0.00374 -0.01686 2.06114 A13 2.14852 -0.00090 -0.00219 -0.00090 -0.00307 2.14545 A14 2.06947 -0.00205 -0.01188 -0.00306 -0.01494 2.05453 A15 2.06487 0.00296 0.01399 0.00395 0.01793 2.08280 A16 2.08723 0.00050 -0.00175 0.00076 -0.00099 2.08624 A17 2.09002 -0.00024 0.00103 -0.00046 0.00057 2.09059 A18 2.10531 -0.00026 0.00068 -0.00033 0.00035 2.10566 A19 2.07632 0.00203 0.00805 0.00172 0.00974 2.08605 A20 2.07403 -0.00212 -0.00708 -0.00256 -0.00965 2.06438 A21 2.12956 0.00013 0.00026 0.00123 0.00149 2.13105 A22 2.16058 -0.00576 -0.01275 -0.00590 -0.01887 2.14171 A23 1.96720 -0.00075 -0.00730 -0.00009 -0.00761 1.95959 A24 2.15518 0.00654 0.02019 0.00660 0.02657 2.18175 A25 1.89735 0.00028 0.00501 -0.00018 0.00484 1.90219 A26 2.04991 -0.00400 -0.01620 -0.00423 -0.01899 2.03092 A27 2.04976 -0.00357 -0.01584 -0.00383 -0.01824 2.03153 A28 2.18286 0.00773 0.02910 0.00688 0.03742 2.22028 D1 -0.22612 0.00110 0.02592 0.00145 0.02739 -0.19873 D2 2.99505 0.00064 0.00929 -0.00221 0.00711 3.00216 D3 1.72894 0.00016 0.07140 -0.00817 0.06316 1.79211 D4 -1.33307 -0.00030 0.05478 -0.01182 0.04288 -1.29019 D5 -2.62205 -0.00031 0.04272 -0.00973 0.03301 -2.58903 D6 0.59912 -0.00077 0.02609 -0.01339 0.01273 0.61185 D7 0.22577 -0.00125 -0.02473 -0.00218 -0.02693 0.19884 D8 -3.00091 -0.00074 -0.00609 0.00289 -0.00322 -3.00413 D9 -1.72733 -0.00017 -0.07035 0.00741 -0.06287 -1.79020 D10 1.32917 0.00034 -0.05171 0.01248 -0.03916 1.29001 D11 2.61583 0.00093 -0.03950 0.01009 -0.02945 2.58638 D12 -0.61085 0.00144 -0.02086 0.01517 -0.00574 -0.61659 D13 2.75893 0.00172 0.04348 -0.01463 0.02888 2.78781 D14 -0.34567 -0.00279 -0.05679 0.01845 -0.03834 -0.38402 D15 0.32601 0.00257 0.05979 -0.02177 0.03803 0.36404 D16 -2.77859 -0.00193 -0.04048 0.01130 -0.02920 -2.80779 D17 -1.60424 0.00241 0.05301 -0.01761 0.03541 -1.56883 D18 1.57435 -0.00209 -0.04726 0.01546 -0.03182 1.54252 D19 0.11842 -0.00016 -0.01277 -0.00048 -0.01328 0.10513 D20 -3.06179 -0.00028 -0.01430 -0.00054 -0.01486 -3.07665 D21 -3.10620 0.00033 0.00487 0.00330 0.00815 -3.09805 D22 -0.00322 0.00021 0.00333 0.00325 0.00657 0.00336 D23 -0.00744 -0.00001 -0.00059 0.00082 0.00022 -0.00722 D24 3.10642 0.00004 -0.00349 0.00049 -0.00300 3.10342 D25 -3.11133 -0.00007 0.00028 0.00070 0.00097 -3.11037 D26 0.00253 -0.00003 -0.00262 0.00037 -0.00225 0.00028 D27 -3.13886 0.00074 0.01469 0.01427 0.02880 -3.11007 D28 0.02474 -0.00061 0.00521 -0.01588 -0.01052 0.01422 D29 -0.03570 0.00070 0.01343 0.01429 0.02756 -0.00814 D30 3.12790 -0.00065 0.00394 -0.01586 -0.01175 3.11614 D31 0.00677 -0.00008 0.00178 -0.00146 0.00034 0.00711 D32 3.11042 -0.00007 0.00092 -0.00259 -0.00165 3.10877 D33 -3.10716 -0.00004 0.00513 -0.00102 0.00410 -3.10305 D34 -0.00351 -0.00004 0.00427 -0.00216 0.00212 -0.00139 D35 -0.11731 0.00033 0.01050 0.00173 0.01227 -0.10504 D36 3.11220 -0.00008 -0.00851 -0.00332 -0.01184 3.10036 D37 3.06257 0.00033 0.01136 0.00288 0.01427 3.07684 D38 0.00889 -0.00008 -0.00765 -0.00218 -0.00984 -0.00095 D39 3.13017 0.00063 0.00740 0.01509 0.02279 -3.13022 D40 0.01051 -0.00053 -0.00184 -0.01477 -0.01692 -0.00641 Item Value Threshold Converged? Maximum Force 0.013946 0.000450 NO RMS Force 0.003145 0.000300 NO Maximum Displacement 0.098689 0.001800 NO RMS Displacement 0.026753 0.001200 NO Predicted change in Energy=-3.566052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001724 0.029700 0.005601 2 6 0 0.001476 0.037346 1.473604 3 6 0 1.187768 0.005113 2.142982 4 6 0 2.397331 0.094131 1.417581 5 6 0 2.441718 0.207513 0.020350 6 6 0 1.277796 0.243316 -0.688155 7 1 0 1.262489 0.367448 -1.762164 8 1 0 3.394287 0.302823 -0.480290 9 1 0 3.323114 0.102222 1.980504 10 6 0 1.265298 -0.071652 3.639107 11 8 0 2.312647 -0.068512 4.238976 12 8 0 0.059766 -0.120552 4.205684 13 1 0 0.165415 -0.158736 5.171233 14 1 0 -0.948844 0.012270 1.987399 15 1 0 -0.267641 -1.020578 -0.251091 16 7 0 -1.190600 0.812243 -0.617235 17 8 0 -1.057769 1.169118 -1.767000 18 8 0 -2.161092 0.968467 0.090987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468023 0.000000 3 C 2.444525 1.362496 0.000000 4 C 2.781505 2.397183 1.413214 0.000000 5 C 2.446509 2.845292 2.473646 1.402527 0.000000 6 C 1.468090 2.518853 2.842567 2.389506 1.363075 7 H 2.197407 3.488455 3.922632 3.387233 2.143249 8 H 3.438048 3.924201 3.440773 2.153924 1.080330 9 H 3.864858 3.360720 2.143720 1.083523 2.151778 10 C 3.848279 2.509687 1.500097 2.498832 3.815403 11 O 4.824051 3.605551 2.379908 2.827348 4.229617 12 O 4.203170 2.737260 2.354340 3.644697 4.826836 13 H 5.171658 3.706451 3.200367 4.374390 5.643340 14 H 2.198046 1.080612 2.142281 3.395332 3.924705 15 H 1.114242 2.041127 2.983596 3.336034 2.987058 16 N 1.556256 2.528461 3.731875 4.186814 3.737104 17 O 2.358583 3.592273 4.656748 4.820257 4.045456 18 O 2.359310 2.730442 4.043958 4.827373 4.665822 6 7 8 9 10 6 C 0.000000 7 H 1.081267 0.000000 8 H 2.127507 2.488361 0.000000 9 H 3.365260 4.280664 2.469982 0.000000 10 C 4.338728 5.419091 4.652124 2.648737 0.000000 11 O 5.044281 6.107911 4.855853 2.480099 1.206977 12 O 5.056250 6.107365 5.766856 3.956071 1.332932 13 H 5.977580 7.039349 6.525209 4.496656 1.888050 14 H 3.488538 4.367536 5.003669 4.272911 2.763622 15 H 2.043730 2.559543 3.900467 4.374268 4.287657 16 N 2.534104 2.743420 4.615133 5.256043 4.992910 17 O 2.734206 2.454852 4.714542 5.862951 6.013497 18 O 3.599841 3.939074 5.624205 5.864910 5.040947 11 12 13 14 15 11 O 0.000000 12 O 2.253727 0.000000 13 H 2.342615 0.972061 0.000000 14 H 3.964019 2.440436 3.377516 0.000000 15 H 5.265455 4.558518 5.507441 2.557665 0.000000 16 N 6.052376 5.068932 6.023947 2.735419 2.084502 17 O 6.997370 6.211690 7.169271 3.930098 2.777959 18 O 6.188334 4.800928 5.700186 2.445452 2.767395 16 17 18 16 N 0.000000 17 O 1.211183 0.000000 18 O 1.211544 2.170183 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 1.231486 0.129577 0.451795 2 6 0 -0.057195 -0.549397 0.269071 3 6 0 -1.181440 0.192819 0.065157 4 6 0 -1.070222 1.592557 -0.094647 5 6 0 0.156643 2.270381 -0.045273 6 6 0 1.305860 1.565812 0.156862 7 1 0 2.277171 2.040817 0.164912 8 1 0 0.186347 3.338520 -0.204360 9 1 0 -1.977683 2.150992 -0.291339 10 6 0 -2.543659 -0.425108 -0.048064 11 8 0 -3.538789 0.224111 -0.260253 12 8 0 -2.510439 -1.750382 0.090688 13 1 0 -3.412557 -2.100674 -0.000859 14 1 0 -0.087788 -1.625977 0.357174 15 1 0 1.402936 0.074961 1.551412 16 7 0 2.442275 -0.685977 -0.087458 17 8 0 3.452592 -0.059337 -0.318863 18 8 0 2.279988 -1.881471 -0.198339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8158812 0.6025687 0.4607500 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 672.6530575870 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.231486 0.129577 0.451795 2 C 2 1.9255 1.100 -0.057195 -0.549397 0.269071 3 C 3 1.9255 1.100 -1.181440 0.192819 0.065157 4 C 4 1.9255 1.100 -1.070222 1.592557 -0.094647 5 C 5 1.9255 1.100 0.156643 2.270381 -0.045273 6 C 6 1.9255 1.100 1.305860 1.565812 0.156862 7 H 7 1.4430 1.100 2.277171 2.040817 0.164912 8 H 8 1.4430 1.100 0.186347 3.338520 -0.204360 9 H 9 1.4430 1.100 -1.977683 2.150992 -0.291339 10 C 10 1.9255 1.100 -2.543659 -0.425108 -0.048064 11 O 11 1.7500 1.100 -3.538789 0.224111 -0.260253 12 O 12 1.7500 1.100 -2.510439 -1.750382 0.090688 13 H 13 1.4430 1.100 -3.412557 -2.100674 -0.000859 14 H 14 1.4430 1.100 -0.087788 -1.625977 0.357174 15 H 15 1.4430 1.100 1.402936 0.074961 1.551412 16 N 16 1.8300 1.100 2.442275 -0.685977 -0.087458 17 O 17 1.7500 1.100 3.452592 -0.059337 -0.318863 18 O 18 1.7500 1.100 2.279988 -1.881471 -0.198339 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.87D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262262/Gau-9643.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 0.000024 0.000022 Ang= 0.00 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 -0.000570 0.000073 -0.002697 Ang= -0.32 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= 7882923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1462 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1138 388. Error on total polarization charges = 0.00880 SCF Done: E(RB3LYP) = -625.877127926 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0037 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 -0.001448139 0.002083222 -0.000526340 2 6 0.000420847 -0.000561161 -0.000470741 3 6 0.000230010 -0.000813768 -0.000524271 4 6 0.000048442 -0.000080778 0.000034660 5 6 -0.000209954 -0.000017038 -0.000083378 6 6 0.000616649 -0.000475380 0.000295021 7 1 -0.000185004 0.000147536 -0.000156292 8 1 0.000167741 0.000016837 -0.000144923 9 1 0.000008133 -0.000055799 0.000406449 10 6 0.002172511 0.002573643 0.002818908 11 8 -0.001808959 -0.000923991 -0.001736700 12 8 -0.000126928 -0.000750935 -0.000457153 13 1 -0.000075146 -0.000035464 0.000290136 14 1 -0.000252915 0.000118941 0.000121172 15 1 0.000148692 -0.000509781 0.000168344 16 7 -0.000741802 -0.000303623 -0.000429695 17 8 0.000116224 -0.000278425 0.000726534 18 8 0.000919599 -0.000134036 -0.000331729 ------------------------------------------------------------------- Cartesian Forces: Max 0.002818908 RMS 0.000856405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002435573 RMS 0.000418136 Search for a local minimum. Step number 5 out of a maximum of 96 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 3 5 DE= -3.17D-04 DEPred=-3.57D-04 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 1.2613D-01 3.5438D-01 Trust test= 8.88D-01 RLast= 1.18D-01 DXMaxT set to 1.26D-01 ITU= 1 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00641 0.00773 0.01648 0.01743 Eigenvalues --- 0.01809 0.01954 0.02042 0.02106 0.02245 Eigenvalues --- 0.02308 0.02553 0.03045 0.05768 0.06882 Eigenvalues --- 0.07573 0.15856 0.15936 0.15965 0.15990 Eigenvalues --- 0.16029 0.18576 0.19369 0.21408 0.22023 Eigenvalues --- 0.23444 0.24798 0.24988 0.24999 0.25097 Eigenvalues --- 0.25627 0.31427 0.32307 0.34444 0.35288 Eigenvalues --- 0.35517 0.35587 0.35594 0.35729 0.42098 Eigenvalues --- 0.43476 0.49016 0.52348 0.52762 0.58414 Eigenvalues --- 0.97485 1.02838 1.04360 RFO step: Lambda=-2.37494125D-04 EMin= 2.30607837D-03 Quartic linear search produced a step of 0.00575. Iteration 1 RMS(Cart)= 0.01859109 RMS(Int)= 0.00032478 Iteration 2 RMS(Cart)= 0.00040796 RMS(Int)= 0.00016288 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00016288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77416 0.00020 0.00002 0.00360 0.00364 2.77780 R2 2.77429 0.00036 0.00001 0.00314 0.00318 2.77747 R3 2.10561 0.00040 0.00001 0.00324 0.00325 2.10887 R4 2.94090 -0.00056 -0.00010 -0.01116 -0.01127 2.92963 R5 2.57474 0.00051 0.00001 0.00314 0.00314 2.57789 R6 2.04206 0.00028 -0.00000 0.00125 0.00125 2.04331 R7 2.67059 -0.00020 -0.00000 -0.00073 -0.00076 2.66983 R8 2.83477 0.00087 -0.00002 0.00223 0.00222 2.83699 R9 2.65039 0.00027 0.00000 0.00176 0.00174 2.65213 R10 2.04756 0.00022 0.00000 0.00168 0.00169 2.04925 R11 2.57584 0.00015 0.00001 0.00189 0.00190 2.57774 R12 2.04153 0.00022 0.00000 0.00141 0.00142 2.04294 R13 2.04330 0.00018 0.00000 0.00104 0.00104 2.04434 R14 2.28086 -0.00244 0.00001 -0.00214 -0.00213 2.27873 R15 2.51888 0.00014 -0.00000 0.00060 0.00060 2.51948 R16 1.83693 0.00028 0.00000 0.00076 0.00076 1.83769 R17 2.28880 -0.00076 0.00002 0.00153 0.00156 2.29036 R18 2.28949 -0.00094 0.00002 0.00145 0.00147 2.29096 A1 2.06229 -0.00045 -0.00001 -0.00347 -0.00358 2.05870 A2 1.80826 -0.00016 -0.00007 -0.01329 -0.01346 1.79480 A3 1.97954 0.00042 0.00004 0.01065 0.01062 1.99016 A4 1.81153 -0.00001 -0.00007 -0.01157 -0.01173 1.79980 A5 1.98630 0.00024 0.00003 0.00836 0.00831 1.99461 A6 1.76864 -0.00008 0.00005 0.00454 0.00470 1.77334 A7 2.08405 0.00029 0.00000 0.00174 0.00179 2.08584 A8 2.06631 -0.00015 -0.00001 -0.00198 -0.00202 2.06430 A9 2.13123 -0.00013 0.00001 0.00033 0.00031 2.13154 A10 2.08465 -0.00001 0.00000 -0.00008 -0.00007 2.08458 A11 2.13672 0.00047 -0.00000 0.00304 0.00304 2.13976 A12 2.06114 -0.00046 0.00000 -0.00302 -0.00302 2.05812 A13 2.14545 -0.00009 -0.00000 -0.00076 -0.00079 2.14466 A14 2.05453 -0.00031 0.00000 -0.00277 -0.00275 2.05178 A15 2.08280 0.00040 -0.00000 0.00350 0.00351 2.08631 A16 2.08624 0.00005 0.00001 0.00118 0.00118 2.08742 A17 2.09059 0.00003 -0.00000 -0.00037 -0.00038 2.09021 A18 2.10566 -0.00008 -0.00000 -0.00083 -0.00084 2.10482 A19 2.08605 0.00024 -0.00000 0.00069 0.00074 2.08679 A20 2.06438 -0.00029 -0.00000 -0.00248 -0.00251 2.06187 A21 2.13105 0.00005 0.00001 0.00191 0.00189 2.13294 A22 2.14171 -0.00060 -0.00001 -0.00560 -0.00644 2.13527 A23 1.95959 -0.00005 0.00001 0.00116 0.00034 1.95993 A24 2.18175 0.00067 0.00000 0.00563 0.00480 2.18654 A25 1.90219 0.00020 -0.00001 -0.00003 -0.00003 1.90215 A26 2.03092 -0.00011 0.00001 -0.00139 -0.00143 2.02949 A27 2.03153 -0.00023 0.00001 -0.00153 -0.00158 2.02995 A28 2.22028 0.00034 -0.00000 0.00346 0.00340 2.22368 D1 -0.19873 0.00021 -0.00004 -0.00421 -0.00428 -0.20301 D2 3.00216 0.00015 -0.00003 -0.00586 -0.00591 2.99625 D3 1.79211 -0.00015 -0.00017 -0.02955 -0.02967 1.76244 D4 -1.29019 -0.00020 -0.00017 -0.03120 -0.03130 -1.32149 D5 -2.58903 -0.00017 -0.00013 -0.02715 -0.02730 -2.61634 D6 0.61185 -0.00022 -0.00012 -0.02880 -0.02893 0.58292 D7 0.19884 -0.00021 0.00003 0.00353 0.00360 0.20244 D8 -3.00413 -0.00017 0.00003 0.00580 0.00585 -2.99827 D9 -1.79020 0.00022 0.00017 0.02984 0.02996 -1.76024 D10 1.29001 0.00026 0.00016 0.03211 0.03222 1.32224 D11 2.58638 0.00023 0.00013 0.02747 0.02760 2.61398 D12 -0.61659 0.00027 0.00012 0.02974 0.02986 -0.58673 D13 2.78781 0.00001 -0.00016 0.00761 0.00752 2.79533 D14 -0.38402 0.00013 0.00021 0.02529 0.02557 -0.35845 D15 0.36404 -0.00004 -0.00023 -0.00900 -0.00931 0.35474 D16 -2.80779 0.00008 0.00014 0.00868 0.00874 -2.79905 D17 -1.56883 -0.00007 -0.00020 -0.00128 -0.00148 -1.57031 D18 1.54252 0.00005 0.00017 0.01639 0.01657 1.55909 D19 0.10513 -0.00007 0.00002 0.00133 0.00138 0.10651 D20 -3.07665 -0.00010 0.00002 -0.00035 -0.00031 -3.07696 D21 -3.09805 -0.00001 0.00001 0.00297 0.00299 -3.09505 D22 0.00336 -0.00004 0.00001 0.00128 0.00130 0.00466 D23 -0.00722 0.00001 0.00001 0.00285 0.00287 -0.00435 D24 3.10342 0.00002 0.00001 0.00171 0.00172 3.10513 D25 -3.11037 0.00002 0.00000 0.00433 0.00435 -3.10602 D26 0.00028 0.00003 0.00001 0.00318 0.00319 0.00347 D27 -3.11007 -0.00060 0.00005 -0.03556 -0.03539 3.13773 D28 0.01422 0.00067 -0.00010 0.03693 0.03673 0.05095 D29 -0.00814 -0.00063 0.00006 -0.03716 -0.03699 -0.04514 D30 3.11614 0.00065 -0.00010 0.03533 0.03512 -3.13192 D31 0.00711 -0.00001 -0.00001 -0.00342 -0.00345 0.00366 D32 3.10877 0.00002 -0.00002 -0.00437 -0.00441 3.10436 D33 -3.10305 -0.00001 -0.00002 -0.00215 -0.00216 -3.10522 D34 -0.00139 0.00002 -0.00002 -0.00310 -0.00312 -0.00452 D35 -0.10504 0.00008 -0.00001 -0.00018 -0.00022 -0.10525 D36 3.10036 0.00005 -0.00000 -0.00238 -0.00241 3.09795 D37 3.07684 0.00004 -0.00000 0.00076 0.00074 3.07758 D38 -0.00095 0.00001 0.00000 -0.00144 -0.00145 -0.00240 D39 -3.13022 -0.00069 0.00008 -0.03931 -0.03941 3.11355 D40 -0.00641 0.00061 -0.00008 0.03502 0.03510 0.02869 Item Value Threshold Converged? Maximum Force 0.002436 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.072542 0.001800 NO RMS Displacement 0.018530 0.001200 NO Predicted change in Energy=-1.204286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002708 0.045917 0.005378 2 6 0 -0.000683 0.060823 1.475252 3 6 0 1.186472 0.019888 2.146011 4 6 0 2.396670 0.094707 1.420851 5 6 0 2.441372 0.205777 0.022520 6 6 0 1.277451 0.249317 -0.687484 7 1 0 1.261795 0.374181 -1.761960 8 1 0 3.395231 0.294226 -0.478542 9 1 0 3.321601 0.094381 1.986944 10 6 0 1.267398 -0.049856 3.643477 11 8 0 2.319401 -0.089775 4.231503 12 8 0 0.063999 -0.128831 4.211936 13 1 0 0.173297 -0.197123 5.175823 14 1 0 -0.952084 0.049419 1.988918 15 1 0 -0.253079 -1.015504 -0.231425 16 7 0 -1.199117 0.798186 -0.631885 17 8 0 -1.065493 1.137488 -1.787731 18 8 0 -2.166641 0.968461 0.078487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469950 0.000000 3 C 2.448905 1.364159 0.000000 4 C 2.786208 2.398209 1.412811 0.000000 5 C 2.449362 2.845184 2.473569 1.403447 0.000000 6 C 1.469774 2.519243 2.844225 2.391993 1.364080 7 H 2.197774 3.488780 3.924721 3.390624 2.145724 8 H 3.441195 3.924795 3.441244 2.155139 1.081079 9 H 3.870397 3.361625 2.142341 1.084416 2.155498 10 C 3.854621 2.514256 1.501272 2.497243 3.815088 11 O 4.823974 3.605882 2.375885 2.817760 4.221110 12 O 4.210714 2.744011 2.355867 3.644377 4.828569 13 H 5.179145 3.713628 3.202090 4.373600 5.644735 14 H 2.199036 1.081272 2.144522 3.396897 3.925139 15 H 1.115964 2.033453 2.965898 3.314175 2.969189 16 N 1.550294 2.533768 3.743460 4.199797 3.745979 17 O 2.352931 3.597233 4.668480 4.834146 4.055021 18 O 2.353517 2.732423 4.051890 4.836238 4.671039 6 7 8 9 10 6 C 0.000000 7 H 1.081820 0.000000 8 H 2.128536 2.491004 0.000000 9 H 3.369736 4.286650 2.474668 0.000000 10 C 4.341294 5.422047 4.651570 2.642850 0.000000 11 O 5.039551 6.103719 4.846586 2.465028 1.205851 12 O 5.061599 6.113524 5.768593 3.951251 1.333249 13 H 5.983046 7.045854 6.526418 4.490629 1.888605 14 H 3.489114 4.367588 5.004742 4.273922 2.770113 15 H 2.037225 2.562929 3.884150 4.351016 4.273078 16 N 2.537270 2.740974 4.624449 5.271670 5.008154 17 O 2.736563 2.449402 4.724735 5.880717 6.029112 18 O 3.600785 3.936317 5.630212 5.875970 5.053588 11 12 13 14 15 11 O 0.000000 12 O 2.255825 0.000000 13 H 2.347131 0.972465 0.000000 14 H 3.968775 2.450716 3.388751 0.000000 15 H 5.233771 4.542047 5.485424 2.559804 0.000000 16 N 6.068030 5.090917 6.050095 2.736839 2.084425 17 O 7.013905 6.235008 7.197700 3.931900 2.778035 18 O 6.204190 4.823402 5.728589 2.443262 2.773785 16 17 18 16 N 0.000000 17 O 1.212007 0.000000 18 O 1.212322 2.173446 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 1.233916 0.125601 0.433099 2 6 0 -0.055542 -0.554263 0.243785 3 6 0 -1.184152 0.187263 0.050627 4 6 0 -1.077957 1.588648 -0.093866 5 6 0 0.148472 2.269058 -0.043112 6 6 0 1.301555 1.566094 0.149125 7 1 0 2.272899 2.042310 0.155703 8 1 0 0.175115 3.339171 -0.194381 9 1 0 -1.990270 2.144325 -0.280593 10 6 0 -2.547211 -0.430483 -0.068855 11 8 0 -3.542339 0.229794 -0.235679 12 8 0 -2.519509 -1.753031 0.097438 13 1 0 -3.426412 -2.098659 0.036150 14 1 0 -0.081651 -1.632710 0.317393 15 1 0 1.379194 0.078226 1.538552 16 7 0 2.454579 -0.682737 -0.076785 17 8 0 3.465771 -0.049837 -0.291004 18 8 0 2.292900 -1.877553 -0.203274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8234090 0.5997568 0.4588378 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 672.2430646679 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.233916 0.125601 0.433099 2 C 2 1.9255 1.100 -0.055542 -0.554263 0.243785 3 C 3 1.9255 1.100 -1.184152 0.187263 0.050627 4 C 4 1.9255 1.100 -1.077957 1.588648 -0.093866 5 C 5 1.9255 1.100 0.148472 2.269058 -0.043112 6 C 6 1.9255 1.100 1.301555 1.566094 0.149125 7 H 7 1.4430 1.100 2.272899 2.042310 0.155703 8 H 8 1.4430 1.100 0.175115 3.339171 -0.194381 9 H 9 1.4430 1.100 -1.990270 2.144325 -0.280593 10 C 10 1.9255 1.100 -2.547211 -0.430483 -0.068855 11 O 11 1.7500 1.100 -3.542339 0.229794 -0.235679 12 O 12 1.7500 1.100 -2.519509 -1.753031 0.097438 13 H 13 1.4430 1.100 -3.426412 -2.098659 0.036150 14 H 14 1.4430 1.100 -0.081651 -1.632710 0.317393 15 H 15 1.4430 1.100 1.379194 0.078226 1.538552 16 N 16 1.8300 1.100 2.454579 -0.682737 -0.076785 17 O 17 1.7500 1.100 3.465771 -0.049837 -0.291004 18 O 18 1.7500 1.100 2.292900 -1.877553 -0.203274 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.90D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262262/Gau-9643.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000358 0.000179 -0.000726 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7795632. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 547 207. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 1035 759. Error on total polarization charges = 0.00880 SCF Done: E(RB3LYP) = -625.877006220 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0038 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 0.001310340 -0.000969611 0.000832234 2 6 0.000118895 0.000439009 -0.000411818 3 6 -0.001036083 0.002357524 -0.001279154 4 6 0.000101444 0.000201970 -0.000477441 5 6 -0.000384938 -0.000139383 0.000153229 6 6 -0.000103858 0.000173871 0.000398642 7 1 0.000085367 -0.000087727 0.000208122 8 1 -0.000309470 -0.000101972 0.000041037 9 1 -0.000349240 0.000017496 -0.000280789 10 6 0.001069743 -0.007497442 -0.000039816 11 8 -0.001102793 0.002809684 0.000360497 12 8 0.000492353 0.002205024 0.000215597 13 1 -0.000184953 0.000171894 -0.000026598 14 1 0.000154831 -0.000011545 0.000054575 15 1 -0.000098283 -0.000143274 -0.000056806 16 7 0.000739862 0.002256172 0.000846639 17 8 -0.001199218 -0.001010353 0.001317095 18 8 0.000696001 -0.000671340 -0.001855244 ------------------------------------------------------------------- Cartesian Forces: Max 0.007497442 RMS 0.001359673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002000039 RMS 0.000675111 Search for a local minimum. Step number 6 out of a maximum of 96 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 3 5 6 DE= 1.22D-04 DEPred=-1.20D-04 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.31D-01 DXMaxT set to 6.31D-02 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00228 0.00565 0.00647 0.01648 0.01744 Eigenvalues --- 0.01831 0.01957 0.02102 0.02139 0.02306 Eigenvalues --- 0.02549 0.02715 0.05641 0.06205 0.06829 Eigenvalues --- 0.07347 0.15651 0.15894 0.15965 0.15993 Eigenvalues --- 0.16052 0.18670 0.19504 0.21427 0.22047 Eigenvalues --- 0.23463 0.24348 0.24979 0.25009 0.25291 Eigenvalues --- 0.26957 0.31540 0.32206 0.34769 0.35332 Eigenvalues --- 0.35506 0.35585 0.35642 0.35844 0.42197 Eigenvalues --- 0.43621 0.48986 0.52697 0.52989 0.58443 Eigenvalues --- 0.96840 1.02809 1.03220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-3.72192864D-04. DidBck=T Rises=T En-DIIS coefs: 0.41546 0.58454 Iteration 1 RMS(Cart)= 0.00914065 RMS(Int)= 0.00011652 Iteration 2 RMS(Cart)= 0.00018274 RMS(Int)= 0.00002619 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77780 -0.00118 -0.00213 0.00047 -0.00168 2.77613 R2 2.77747 -0.00077 -0.00186 0.00102 -0.00086 2.77662 R3 2.10887 0.00016 -0.00190 0.00235 0.00045 2.10931 R4 2.92963 -0.00002 0.00659 -0.00887 -0.00229 2.92734 R5 2.57789 -0.00115 -0.00184 0.00079 -0.00105 2.57684 R6 2.04331 -0.00011 -0.00073 0.00073 -0.00000 2.04331 R7 2.66983 -0.00007 0.00045 -0.00058 -0.00012 2.66971 R8 2.83699 0.00063 -0.00130 0.00286 0.00156 2.83855 R9 2.65213 -0.00073 -0.00102 0.00029 -0.00072 2.65142 R10 2.04925 -0.00045 -0.00099 0.00041 -0.00058 2.04867 R11 2.57774 -0.00099 -0.00111 0.00006 -0.00105 2.57669 R12 2.04294 -0.00030 -0.00083 0.00050 -0.00033 2.04261 R13 2.04434 -0.00022 -0.00061 0.00036 -0.00025 2.04409 R14 2.27873 -0.00088 0.00124 -0.00220 -0.00095 2.27777 R15 2.51948 -0.00034 -0.00035 0.00004 -0.00031 2.51917 R16 1.83769 -0.00006 -0.00045 0.00054 0.00009 1.83778 R17 2.29036 -0.00168 -0.00091 -0.00009 -0.00100 2.28936 R18 2.29096 -0.00173 -0.00086 -0.00022 -0.00108 2.28987 A1 2.05870 0.00049 0.00209 -0.00137 0.00078 2.05949 A2 1.79480 -0.00000 0.00787 -0.00882 -0.00090 1.79390 A3 1.99016 -0.00040 -0.00621 0.00597 -0.00020 1.98996 A4 1.79980 -0.00003 0.00686 -0.00684 0.00007 1.79987 A5 1.99461 -0.00014 -0.00486 0.00528 0.00047 1.99508 A6 1.77334 0.00007 -0.00275 0.00212 -0.00068 1.77266 A7 2.08584 -0.00030 -0.00105 0.00042 -0.00066 2.08518 A8 2.06430 0.00027 0.00118 -0.00060 0.00059 2.06489 A9 2.13154 0.00003 -0.00018 0.00009 -0.00008 2.13146 A10 2.08458 0.00005 0.00004 0.00002 0.00006 2.08464 A11 2.13976 -0.00040 -0.00178 0.00136 -0.00041 2.13935 A12 2.05812 0.00036 0.00177 -0.00135 0.00042 2.05854 A13 2.14466 0.00001 0.00046 -0.00035 0.00013 2.14478 A14 2.05178 0.00006 0.00161 -0.00191 -0.00031 2.05147 A15 2.08631 -0.00007 -0.00205 0.00226 0.00021 2.08651 A16 2.08742 -0.00016 -0.00069 0.00033 -0.00036 2.08706 A17 2.09021 0.00019 0.00022 0.00039 0.00061 2.09082 A18 2.10482 -0.00003 0.00049 -0.00071 -0.00022 2.10460 A19 2.08679 -0.00012 -0.00043 0.00020 -0.00026 2.08653 A20 2.06187 0.00014 0.00147 -0.00136 0.00012 2.06199 A21 2.13294 -0.00002 -0.00111 0.00115 0.00006 2.13300 A22 2.13527 0.00104 0.00376 -0.00169 0.00203 2.13730 A23 1.95993 -0.00031 -0.00020 0.00009 -0.00015 1.95978 A24 2.18654 -0.00054 -0.00280 0.00239 -0.00045 2.18609 A25 1.90215 0.00031 0.00002 0.00144 0.00146 1.90361 A26 2.02949 0.00053 0.00084 0.00053 0.00134 2.03083 A27 2.02995 0.00058 0.00092 0.00021 0.00111 2.03105 A28 2.22368 -0.00112 -0.00199 -0.00084 -0.00285 2.22083 D1 -0.20301 -0.00019 0.00250 -0.00453 -0.00200 -0.20501 D2 2.99625 -0.00006 0.00346 -0.00269 0.00078 2.99703 D3 1.76244 0.00000 0.01734 -0.01946 -0.00215 1.76029 D4 -1.32149 0.00014 0.01829 -0.01762 0.00064 -1.32085 D5 -2.61634 -0.00007 0.01596 -0.01949 -0.00352 -2.61986 D6 0.58292 0.00006 0.01691 -0.01765 -0.00073 0.58219 D7 0.20244 0.00017 -0.00210 0.00367 0.00155 0.20399 D8 -2.99827 0.00012 -0.00342 0.00352 0.00008 -2.99819 D9 -1.76024 -0.00004 -0.01751 0.01973 0.00224 -1.75800 D10 1.32224 -0.00009 -0.01884 0.01957 0.00077 1.32301 D11 2.61398 -0.00005 -0.01613 0.01894 0.00281 2.61679 D12 -0.58673 -0.00010 -0.01745 0.01878 0.00134 -0.58539 D13 2.79533 0.00072 -0.00440 0.02209 0.01765 2.81298 D14 -0.35845 -0.00052 -0.01495 0.01409 -0.00090 -0.35935 D15 0.35474 0.00056 0.00544 0.01056 0.01604 0.37078 D16 -2.79905 -0.00067 -0.00511 0.00255 -0.00251 -2.80156 D17 -1.57031 0.00061 0.00086 0.01529 0.01616 -1.55415 D18 1.55909 -0.00063 -0.00969 0.00729 -0.00239 1.55670 D19 0.10651 0.00012 -0.00080 0.00233 0.00151 0.10802 D20 -3.07696 0.00025 0.00018 0.00331 0.00348 -3.07348 D21 -3.09505 -0.00002 -0.00175 0.00039 -0.00137 -3.09642 D22 0.00466 0.00011 -0.00076 0.00137 0.00060 0.00527 D23 -0.00435 -0.00007 -0.00168 0.00104 -0.00064 -0.00500 D24 3.10513 0.00000 -0.00100 0.00136 0.00036 3.10549 D25 -3.10602 -0.00018 -0.00254 0.00005 -0.00250 -3.10852 D26 0.00347 -0.00010 -0.00187 0.00037 -0.00150 0.00197 D27 3.13773 0.00173 0.02069 0.00885 0.02949 -3.11596 D28 0.05095 -0.00185 -0.02147 -0.00622 -0.02765 0.02330 D29 -0.04514 0.00185 0.02162 0.00984 0.03143 -0.01371 D30 -3.13192 -0.00173 -0.02053 -0.00523 -0.02572 3.12555 D31 0.00366 0.00003 0.00201 -0.00189 0.00013 0.00380 D32 3.10436 0.00006 0.00258 -0.00153 0.00106 3.10542 D33 -3.10522 -0.00005 0.00126 -0.00214 -0.00088 -3.10610 D34 -0.00452 -0.00002 0.00183 -0.00178 0.00004 -0.00447 D35 -0.10525 -0.00003 0.00013 -0.00067 -0.00053 -0.10578 D36 3.09795 0.00002 0.00141 -0.00042 0.00100 3.09896 D37 3.07758 -0.00006 -0.00043 -0.00106 -0.00148 3.07610 D38 -0.00240 -0.00001 0.00085 -0.00081 0.00005 -0.00235 D39 3.11355 0.00200 0.02303 0.00749 0.03060 -3.13903 D40 0.02869 -0.00176 -0.02052 -0.00795 -0.02854 0.00015 Item Value Threshold Converged? Maximum Force 0.002000 0.000450 NO RMS Force 0.000675 0.000300 NO Maximum Displacement 0.049136 0.001800 NO RMS Displacement 0.009150 0.001200 NO Predicted change in Energy=-1.873741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000795 0.048581 0.005290 2 6 0 0.000493 0.056100 1.474334 3 6 0 1.187209 0.010275 2.144423 4 6 0 2.397365 0.089043 1.419731 5 6 0 2.442245 0.208198 0.022452 6 6 0 1.278632 0.256229 -0.686704 7 1 0 1.262711 0.386413 -1.760411 8 1 0 3.395769 0.298372 -0.478562 9 1 0 3.321895 0.084244 1.985872 10 6 0 1.267652 -0.071570 3.642130 11 8 0 2.317726 -0.085942 4.233736 12 8 0 0.063148 -0.121563 4.211151 13 1 0 0.169623 -0.171122 5.176548 14 1 0 -0.950836 0.040690 1.988029 15 1 0 -0.250223 -1.012292 -0.236034 16 7 0 -1.197756 0.800842 -0.627992 17 8 0 -1.073557 1.130175 -1.787213 18 8 0 -2.166417 0.965010 0.081291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469063 0.000000 3 C 2.447184 1.363604 0.000000 4 C 2.784502 2.397721 1.412750 0.000000 5 C 2.448309 2.844864 2.473267 1.403069 0.000000 6 C 1.469322 2.518685 2.843260 2.390938 1.363526 7 H 2.197334 3.487961 3.923634 3.389568 2.145148 8 H 3.439935 3.924334 3.441044 2.155027 1.080904 9 H 3.868364 3.360681 2.141844 1.084110 2.155033 10 C 3.853570 2.514227 1.502097 2.498221 3.815758 11 O 4.824250 3.606112 2.377510 2.820564 4.223379 12 O 4.209787 2.743294 2.356323 3.644853 4.828463 13 H 5.178727 3.713034 3.203461 4.375408 5.645653 14 H 2.198611 1.081271 2.143973 3.396432 3.924863 15 H 1.116201 2.032161 2.962842 3.311227 2.967457 16 N 1.549084 2.531840 3.741569 4.198182 3.744852 17 O 2.352389 3.597903 4.671509 4.838982 4.060270 18 O 2.352772 2.731699 4.051523 4.835995 4.670759 6 7 8 9 10 6 C 0.000000 7 H 1.081688 0.000000 8 H 2.127761 2.490145 0.000000 9 H 3.368555 4.285578 2.474821 0.000000 10 C 4.341241 5.421921 4.652509 2.643366 0.000000 11 O 5.040587 6.104586 4.849290 2.467835 1.205346 12 O 5.060545 6.112000 5.768545 3.951413 1.333085 13 H 5.982495 7.044649 6.527534 4.492488 1.889449 14 H 3.488722 4.366934 5.004342 4.272954 2.769538 15 H 2.037068 2.563020 3.881999 4.347331 4.269551 16 N 2.536247 2.740077 4.623340 5.270014 5.007323 17 O 2.740018 2.451948 4.730680 5.886437 6.033508 18 O 3.600076 3.935169 5.629897 5.875776 5.054395 11 12 13 14 15 11 O 0.000000 12 O 2.254973 0.000000 13 H 2.347445 0.972514 0.000000 14 H 3.967711 2.448829 3.386288 0.000000 15 H 5.237493 4.546324 5.493622 2.558532 0.000000 16 N 6.064767 5.085078 6.042112 2.735391 2.083004 17 O 7.016521 6.232120 7.192554 3.931220 2.770235 18 O 6.201196 4.817401 5.719224 2.442878 2.771681 16 17 18 16 N 0.000000 17 O 1.211478 0.000000 18 O 1.211749 2.170928 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 1.233966 0.128133 0.428751 2 6 0 -0.055351 -0.552125 0.246938 3 6 0 -1.184311 0.189115 0.058717 4 6 0 -1.078478 1.590049 -0.089762 5 6 0 0.147982 2.270182 -0.047150 6 6 0 1.301234 1.567339 0.140538 7 1 0 2.272689 2.043071 0.141796 8 1 0 0.174544 3.339877 -0.200116 9 1 0 -1.991637 2.145212 -0.272049 10 6 0 -2.549090 -0.429042 -0.048784 11 8 0 -3.542574 0.225880 -0.240944 12 8 0 -2.516020 -1.754564 0.089099 13 1 0 -3.419738 -2.104924 0.009577 14 1 0 -0.081703 -1.630287 0.324515 15 1 0 1.382913 0.083755 1.534078 16 7 0 2.451732 -0.682016 -0.081510 17 8 0 3.468194 -0.054841 -0.284327 18 8 0 2.291038 -1.877037 -0.201669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8231158 0.6000182 0.4588545 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 672.3648249765 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.233966 0.128133 0.428751 2 C 2 1.9255 1.100 -0.055351 -0.552125 0.246938 3 C 3 1.9255 1.100 -1.184311 0.189115 0.058717 4 C 4 1.9255 1.100 -1.078478 1.590049 -0.089762 5 C 5 1.9255 1.100 0.147982 2.270182 -0.047150 6 C 6 1.9255 1.100 1.301234 1.567339 0.140538 7 H 7 1.4430 1.100 2.272689 2.043071 0.141796 8 H 8 1.4430 1.100 0.174544 3.339877 -0.200116 9 H 9 1.4430 1.100 -1.991637 2.145212 -0.272049 10 C 10 1.9255 1.100 -2.549090 -0.429042 -0.048784 11 O 11 1.7500 1.100 -3.542574 0.225880 -0.240944 12 O 12 1.7500 1.100 -2.516020 -1.754564 0.089099 13 H 13 1.4430 1.100 -3.419738 -2.104924 0.009577 14 H 14 1.4430 1.100 -0.081703 -1.630287 0.324515 15 H 15 1.4430 1.100 1.382913 0.083755 1.534078 16 N 16 1.8300 1.100 2.451732 -0.682016 -0.081510 17 O 17 1.7500 1.100 3.468194 -0.054841 -0.284327 18 O 18 1.7500 1.100 2.291038 -1.877037 -0.201669 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.91D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262262/Gau-9643.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000230 -0.000022 -0.000067 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7834368. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1318. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 546 206. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1318. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1036 758. Error on total polarization charges = 0.00881 SCF Done: E(RB3LYP) = -625.877182768 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0037 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 0.001241228 -0.000311978 0.000772986 2 6 -0.000114582 0.000135809 -0.000144296 3 6 -0.000555298 -0.000168967 -0.000622952 4 6 0.000067748 -0.000010195 -0.000162761 5 6 -0.000061624 -0.000008922 0.000128191 6 6 -0.000273437 0.000121077 0.000103790 7 1 0.000047136 -0.000046752 0.000099489 8 1 -0.000173790 -0.000039675 0.000041045 9 1 -0.000137731 0.000011573 -0.000184890 10 6 0.000378363 0.000590112 0.000172190 11 8 -0.000368118 -0.000196099 0.000137623 12 8 0.000210632 -0.000163831 -0.000036498 13 1 -0.000042120 0.000041197 -0.000133932 14 1 0.000143252 -0.000039837 0.000017006 15 1 -0.000101016 -0.000001107 -0.000051624 16 7 -0.000629024 0.000042778 -0.000275817 17 8 -0.000071569 -0.000065302 0.000588987 18 8 0.000439951 0.000110117 -0.000448541 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241228 RMS 0.000314628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592687 RMS 0.000197316 Search for a local minimum. Step number 7 out of a maximum of 96 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 3 5 6 7 DE= -1.77D-04 DEPred=-1.87D-04 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 1.0607D-01 2.3215D-01 Trust test= 9.42D-01 RLast= 7.74D-02 DXMaxT set to 1.06D-01 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00229 0.00645 0.00721 0.01648 0.01744 Eigenvalues --- 0.01832 0.01957 0.02103 0.02149 0.02306 Eigenvalues --- 0.02553 0.02881 0.05759 0.06735 0.06864 Eigenvalues --- 0.07510 0.15603 0.15936 0.15969 0.16010 Eigenvalues --- 0.16064 0.18911 0.19534 0.21692 0.22044 Eigenvalues --- 0.23500 0.24433 0.24987 0.25055 0.25955 Eigenvalues --- 0.28265 0.31963 0.32195 0.34974 0.35401 Eigenvalues --- 0.35513 0.35593 0.35665 0.36279 0.42225 Eigenvalues --- 0.43874 0.49075 0.52789 0.53759 0.58579 Eigenvalues --- 0.94994 1.02837 1.03690 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.27053848D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80710 0.06416 0.12874 Iteration 1 RMS(Cart)= 0.00293788 RMS(Int)= 0.00000912 Iteration 2 RMS(Cart)= 0.00000654 RMS(Int)= 0.00000760 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77613 -0.00059 -0.00015 -0.00140 -0.00155 2.77458 R2 2.77662 -0.00046 -0.00024 -0.00102 -0.00126 2.77535 R3 2.10931 0.00003 -0.00051 0.00011 -0.00040 2.10891 R4 2.92734 0.00031 0.00189 0.00220 0.00409 2.93143 R5 2.57684 -0.00054 -0.00020 -0.00070 -0.00090 2.57594 R6 2.04331 -0.00012 -0.00016 -0.00010 -0.00026 2.04304 R7 2.66971 -0.00001 0.00012 -0.00002 0.00010 2.66981 R8 2.83855 0.00013 -0.00059 0.00095 0.00036 2.83891 R9 2.65142 -0.00038 -0.00009 -0.00049 -0.00057 2.65084 R10 2.04867 -0.00021 -0.00011 -0.00037 -0.00048 2.04819 R11 2.57669 -0.00038 -0.00004 -0.00056 -0.00060 2.57609 R12 2.04261 -0.00018 -0.00012 -0.00028 -0.00040 2.04221 R13 2.04409 -0.00010 -0.00009 -0.00013 -0.00021 2.04388 R14 2.27777 -0.00025 0.00046 -0.00067 -0.00022 2.27756 R15 2.51917 -0.00023 -0.00002 -0.00023 -0.00024 2.51892 R16 1.83778 -0.00014 -0.00012 -0.00012 -0.00024 1.83755 R17 2.28936 -0.00059 -0.00001 -0.00082 -0.00082 2.28854 R18 2.28987 -0.00059 0.00002 -0.00086 -0.00084 2.28904 A1 2.05949 0.00031 0.00031 0.00084 0.00116 2.06064 A2 1.79390 -0.00001 0.00191 0.00083 0.00275 1.79665 A3 1.98996 -0.00009 -0.00133 -0.00042 -0.00174 1.98822 A4 1.79987 0.00001 0.00150 0.00102 0.00252 1.80239 A5 1.99508 -0.00024 -0.00116 -0.00102 -0.00217 1.99291 A6 1.77266 0.00002 -0.00047 -0.00110 -0.00158 1.77107 A7 2.08518 -0.00022 -0.00010 -0.00069 -0.00079 2.08438 A8 2.06489 0.00020 0.00015 0.00083 0.00098 2.06587 A9 2.13146 0.00003 -0.00002 -0.00018 -0.00020 2.13127 A10 2.08464 0.00009 -0.00000 0.00029 0.00028 2.08492 A11 2.13935 -0.00025 -0.00031 -0.00041 -0.00073 2.13862 A12 2.05854 0.00016 0.00031 0.00012 0.00043 2.05897 A13 2.14478 -0.00003 0.00008 -0.00007 0.00001 2.14479 A14 2.05147 0.00011 0.00041 0.00005 0.00046 2.05194 A15 2.08651 -0.00008 -0.00049 0.00002 -0.00048 2.08604 A16 2.08706 -0.00009 -0.00008 -0.00033 -0.00042 2.08665 A17 2.09082 0.00009 -0.00007 0.00044 0.00037 2.09119 A18 2.10460 -0.00000 0.00015 -0.00010 0.00005 2.10465 A19 2.08653 -0.00007 -0.00004 -0.00014 -0.00019 2.08634 A20 2.06199 0.00008 0.00030 0.00014 0.00044 2.06243 A21 2.13300 -0.00001 -0.00026 -0.00001 -0.00027 2.13273 A22 2.13730 0.00055 0.00044 0.00135 0.00182 2.13912 A23 1.95978 -0.00039 -0.00002 -0.00136 -0.00134 1.95844 A24 2.18609 -0.00016 -0.00053 0.00002 -0.00047 2.18562 A25 1.90361 0.00004 -0.00028 0.00046 0.00018 1.90380 A26 2.03083 -0.00004 -0.00007 -0.00038 -0.00045 2.03037 A27 2.03105 0.00023 -0.00001 0.00035 0.00035 2.03140 A28 2.22083 -0.00018 0.00011 0.00005 0.00017 2.22100 D1 -0.20501 -0.00008 0.00094 -0.00056 0.00038 -0.20463 D2 2.99703 -0.00007 0.00061 0.00001 0.00062 2.99765 D3 1.76029 0.00007 0.00423 0.00164 0.00587 1.76616 D4 -1.32085 0.00009 0.00391 0.00220 0.00610 -1.31475 D5 -2.61986 0.00005 0.00419 0.00065 0.00485 -2.61501 D6 0.58219 0.00007 0.00387 0.00122 0.00508 0.58727 D7 0.20399 0.00010 -0.00076 0.00071 -0.00006 0.20393 D8 -2.99819 0.00007 -0.00077 0.00043 -0.00034 -2.99853 D9 -1.75800 -0.00005 -0.00429 -0.00139 -0.00568 -1.76368 D10 1.32301 -0.00008 -0.00430 -0.00167 -0.00596 1.31705 D11 2.61679 0.00002 -0.00409 -0.00026 -0.00436 2.61243 D12 -0.58539 -0.00001 -0.00410 -0.00054 -0.00464 -0.59003 D13 2.81298 -0.00003 -0.00437 0.00314 -0.00124 2.81174 D14 -0.35935 0.00013 -0.00312 0.00401 0.00088 -0.35847 D15 0.37078 -0.00013 -0.00190 0.00352 0.00163 0.37241 D16 -2.80156 0.00003 -0.00064 0.00439 0.00376 -2.79780 D17 -1.55415 -0.00006 -0.00293 0.00334 0.00042 -1.55373 D18 1.55670 0.00010 -0.00167 0.00421 0.00254 1.55924 D19 0.10802 0.00002 -0.00047 0.00010 -0.00037 0.10765 D20 -3.07348 -0.00000 -0.00063 -0.00012 -0.00076 -3.07424 D21 -3.09642 0.00001 -0.00012 -0.00045 -0.00057 -3.09699 D22 0.00527 -0.00001 -0.00028 -0.00067 -0.00096 0.00431 D23 -0.00500 0.00001 -0.00025 0.00016 -0.00008 -0.00508 D24 3.10549 -0.00001 -0.00029 -0.00003 -0.00032 3.10518 D25 -3.10852 0.00004 -0.00008 0.00039 0.00031 -3.10821 D26 0.00197 0.00002 -0.00012 0.00020 0.00007 0.00204 D27 -3.11596 -0.00011 -0.00113 0.00100 -0.00014 -3.11610 D28 0.02330 0.00015 0.00061 0.00276 0.00336 0.02666 D29 -0.01371 -0.00013 -0.00130 0.00079 -0.00052 -0.01423 D30 3.12555 0.00013 0.00044 0.00254 0.00298 3.12853 D31 0.00380 -0.00001 0.00042 -0.00008 0.00034 0.00413 D32 3.10542 -0.00001 0.00036 0.00006 0.00043 3.10585 D33 -3.10610 0.00000 0.00045 0.00011 0.00056 -3.10554 D34 -0.00447 0.00001 0.00039 0.00026 0.00065 -0.00382 D35 -0.10578 -0.00001 0.00013 -0.00028 -0.00015 -0.10593 D36 3.09896 0.00001 0.00012 -0.00000 0.00012 3.09908 D37 3.07610 -0.00002 0.00019 -0.00044 -0.00025 3.07586 D38 -0.00235 0.00000 0.00018 -0.00016 0.00002 -0.00233 D39 -3.13903 -0.00013 -0.00083 -0.00051 -0.00134 -3.14037 D40 0.00015 0.00014 0.00099 0.00130 0.00228 0.00243 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.010380 0.001800 NO RMS Displacement 0.002940 0.001200 NO Predicted change in Energy=-6.352465D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000259 0.045261 0.006302 2 6 0 0.000946 0.053835 1.474521 3 6 0 1.187588 0.010517 2.143938 4 6 0 2.397580 0.090378 1.418987 5 6 0 2.442109 0.208069 0.021878 6 6 0 1.278314 0.253881 -0.686516 7 1 0 1.261929 0.382782 -1.760257 8 1 0 3.395081 0.298779 -0.479630 9 1 0 3.322223 0.087879 1.984474 10 6 0 1.267689 -0.069210 3.641969 11 8 0 2.316426 -0.081677 4.235754 12 8 0 0.062503 -0.124068 4.208792 13 1 0 0.167270 -0.173260 5.174268 14 1 0 -0.949928 0.036957 1.988716 15 1 0 -0.253265 -1.013895 -0.237310 16 7 0 -1.196660 0.802468 -0.626462 17 8 0 -1.071643 1.132481 -1.784946 18 8 0 -2.163536 0.970503 0.083594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468244 0.000000 3 C 2.445495 1.363127 0.000000 4 C 2.782960 2.397556 1.412803 0.000000 5 C 2.447321 2.844861 2.473053 1.402765 0.000000 6 C 1.468653 2.518286 2.842346 2.390112 1.363210 7 H 2.196920 3.487416 3.922607 3.388628 2.144610 8 H 3.438781 3.924137 3.440818 2.154805 1.080691 9 H 3.866578 3.360370 2.141980 1.083856 2.154258 10 C 3.851956 2.513486 1.502288 2.498754 3.815915 11 O 4.823796 3.606136 2.378753 2.823183 4.225695 12 O 4.206361 2.740744 2.355324 3.644391 4.827328 13 H 5.175280 3.710441 3.202769 4.375606 5.645125 14 H 2.198384 1.081131 2.143308 3.396065 3.924748 15 H 1.115990 2.033478 2.965774 3.315074 2.970760 16 N 1.551247 2.531569 3.739912 4.196367 3.743567 17 O 2.353633 3.596949 4.668946 4.835977 4.057783 18 O 2.354582 2.731290 4.049275 4.833392 4.668735 6 7 8 9 10 6 C 0.000000 7 H 1.081574 0.000000 8 H 2.127327 2.489457 0.000000 9 H 3.367389 4.284249 2.474186 0.000000 10 C 4.340540 5.421105 4.652826 2.644442 0.000000 11 O 5.041728 6.105721 4.852122 2.471566 1.205232 12 O 5.058170 6.109424 5.767683 3.951997 1.332956 13 H 5.980440 7.042379 6.527492 4.494075 1.889362 14 H 3.488407 4.366544 5.004037 4.272456 2.768094 15 H 2.038326 2.562399 3.884875 4.351361 4.272533 16 N 2.535754 2.739761 4.621617 5.267630 5.005232 17 O 2.738755 2.451166 4.727634 5.882667 6.030584 18 O 3.599021 3.934338 5.627313 5.872471 5.051371 11 12 13 14 15 11 O 0.000000 12 O 2.254483 0.000000 13 H 2.346928 0.972389 0.000000 14 H 3.966399 2.445339 3.382317 0.000000 15 H 5.242198 4.545252 5.492603 2.558285 0.000000 16 N 6.063384 5.081696 6.038279 2.736063 2.083413 17 O 7.014414 6.228169 7.188221 3.931349 2.769810 18 O 6.198191 4.813584 5.714527 2.444145 2.773076 16 17 18 16 N 0.000000 17 O 1.211042 0.000000 18 O 1.211307 2.170232 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 1.232490 0.128332 0.432608 2 6 0 -0.055919 -0.551675 0.250036 3 6 0 -1.183508 0.190053 0.058990 4 6 0 -1.076590 1.590791 -0.091061 5 6 0 0.149915 2.270130 -0.047095 6 6 0 1.301896 1.566503 0.143146 7 1 0 2.273575 2.041514 0.145668 8 1 0 0.177714 3.339461 -0.200884 9 1 0 -1.988589 2.146523 -0.275894 10 6 0 -2.548312 -0.428160 -0.050521 11 8 0 -3.542497 0.224791 -0.245035 12 8 0 -2.514378 -1.752928 0.093037 13 1 0 -3.417476 -2.104513 0.013389 14 1 0 -0.083616 -1.629535 0.329369 15 1 0 1.385403 0.081670 1.537086 16 7 0 2.450326 -0.683035 -0.082103 17 8 0 3.466175 -0.056025 -0.285899 18 8 0 2.288309 -1.877053 -0.205933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8226327 0.6004714 0.4592347 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 672.4786795794 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.232490 0.128332 0.432608 2 C 2 1.9255 1.100 -0.055919 -0.551675 0.250036 3 C 3 1.9255 1.100 -1.183508 0.190053 0.058990 4 C 4 1.9255 1.100 -1.076590 1.590791 -0.091061 5 C 5 1.9255 1.100 0.149915 2.270130 -0.047095 6 C 6 1.9255 1.100 1.301896 1.566503 0.143146 7 H 7 1.4430 1.100 2.273575 2.041514 0.145668 8 H 8 1.4430 1.100 0.177714 3.339461 -0.200884 9 H 9 1.4430 1.100 -1.988589 2.146523 -0.275894 10 C 10 1.9255 1.100 -2.548312 -0.428160 -0.050521 11 O 11 1.7500 1.100 -3.542497 0.224791 -0.245035 12 O 12 1.7500 1.100 -2.514378 -1.752928 0.093037 13 H 13 1.4430 1.100 -3.417476 -2.104513 0.013389 14 H 14 1.4430 1.100 -0.083616 -1.629535 0.329369 15 H 15 1.4430 1.100 1.385403 0.081670 1.537086 16 N 16 1.8300 1.100 2.450326 -0.683035 -0.082103 17 O 17 1.7500 1.100 3.466175 -0.056025 -0.285899 18 O 18 1.7500 1.100 2.288309 -1.877053 -0.205933 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.89D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262262/Gau-9643.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 -0.000017 0.000162 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7844067. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 494 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1528 54. Error on total polarization charges = 0.00881 SCF Done: E(RB3LYP) = -625.877189488 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0037 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 0.000225970 0.000065605 0.000178123 2 6 -0.000105819 -0.000013509 -0.000069430 3 6 -0.000070541 -0.000020087 -0.000157431 4 6 0.000004603 0.000002350 -0.000017267 5 6 0.000064016 -0.000028195 0.000087271 6 6 -0.000150544 -0.000030080 -0.000044572 7 1 0.000003683 -0.000006501 0.000027465 8 1 -0.000027796 -0.000014730 0.000003497 9 1 -0.000012818 -0.000000828 -0.000032402 10 6 0.000205768 0.000081693 0.000064615 11 8 -0.000147431 0.000000442 -0.000014032 12 8 0.000002257 -0.000012430 0.000044314 13 1 -0.000029897 0.000037582 -0.000023266 14 1 0.000048288 0.000005632 0.000004532 15 1 0.000002771 -0.000034240 0.000003783 16 7 -0.000074046 0.000000860 -0.000006480 17 8 -0.000044942 -0.000047897 0.000093092 18 8 0.000106479 0.000014331 -0.000141812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225970 RMS 0.000075609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159455 RMS 0.000043266 Search for a local minimum. Step number 8 out of a maximum of 96 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 3 5 6 7 8 DE= -6.72D-06 DEPred=-6.35D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 1.7838D-01 5.5783D-02 Trust test= 1.06D+00 RLast= 1.86D-02 DXMaxT set to 1.06D-01 ITU= 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00221 0.00639 0.00732 0.01647 0.01742 Eigenvalues --- 0.01834 0.01958 0.02104 0.02148 0.02306 Eigenvalues --- 0.02549 0.02943 0.05685 0.06703 0.06875 Eigenvalues --- 0.07542 0.15501 0.15872 0.15950 0.15984 Eigenvalues --- 0.16039 0.18786 0.19287 0.21522 0.22054 Eigenvalues --- 0.23334 0.24371 0.24956 0.25046 0.25368 Eigenvalues --- 0.28965 0.32122 0.32301 0.34535 0.35332 Eigenvalues --- 0.35528 0.35574 0.35607 0.35773 0.41959 Eigenvalues --- 0.43487 0.48974 0.52789 0.53829 0.58899 Eigenvalues --- 0.91566 1.02874 1.03640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-1.02745301D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.15336 -0.77531 -0.12811 -0.24995 Iteration 1 RMS(Cart)= 0.00254006 RMS(Int)= 0.00001781 Iteration 2 RMS(Cart)= 0.00000897 RMS(Int)= 0.00001573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77458 -0.00013 -0.00151 0.00092 -0.00058 2.77399 R2 2.77535 -0.00011 -0.00099 0.00047 -0.00051 2.77484 R3 2.10891 0.00002 0.00052 -0.00029 0.00023 2.10915 R4 2.93143 0.00003 0.00103 -0.00098 0.00005 2.93148 R5 2.57594 -0.00005 -0.00065 0.00058 -0.00007 2.57586 R6 2.04304 -0.00004 0.00001 -0.00017 -0.00016 2.04288 R7 2.66981 -0.00001 -0.00012 0.00010 -0.00002 2.66979 R8 2.83891 0.00006 0.00156 -0.00113 0.00043 2.83935 R9 2.65084 -0.00008 -0.00050 0.00027 -0.00023 2.65061 R10 2.04819 -0.00003 -0.00035 0.00026 -0.00009 2.04810 R11 2.57609 0.00002 -0.00061 0.00074 0.00013 2.57623 R12 2.04221 -0.00003 -0.00024 0.00015 -0.00009 2.04212 R13 2.04388 -0.00003 -0.00008 -0.00001 -0.00009 2.04378 R14 2.27756 -0.00013 -0.00114 0.00085 -0.00030 2.27726 R15 2.51892 0.00003 -0.00025 0.00035 0.00010 2.51902 R16 1.83755 -0.00003 -0.00005 -0.00003 -0.00008 1.83747 R17 2.28854 -0.00011 -0.00094 0.00079 -0.00015 2.28839 R18 2.28904 -0.00016 -0.00101 0.00077 -0.00023 2.28881 A1 2.06064 0.00007 0.00074 -0.00016 0.00056 2.06120 A2 1.79665 -0.00002 -0.00054 -0.00015 -0.00070 1.79594 A3 1.98822 0.00001 0.00057 0.00014 0.00070 1.98892 A4 1.80239 -0.00001 0.00000 -0.00055 -0.00057 1.80182 A5 1.99291 -0.00007 -0.00025 0.00004 -0.00022 1.99269 A6 1.77107 0.00001 -0.00091 0.00071 -0.00018 1.77090 A7 2.08438 -0.00005 -0.00072 0.00021 -0.00050 2.08388 A8 2.06587 0.00005 0.00085 -0.00031 0.00054 2.06641 A9 2.13127 -0.00000 -0.00018 0.00014 -0.00005 2.13122 A10 2.08492 0.00003 0.00033 -0.00007 0.00026 2.08518 A11 2.13862 -0.00004 -0.00023 0.00003 -0.00020 2.13842 A12 2.05897 0.00001 -0.00010 0.00003 -0.00007 2.05889 A13 2.14479 -0.00002 -0.00014 0.00007 -0.00007 2.14472 A14 2.05194 0.00003 -0.00027 0.00046 0.00020 2.05213 A15 2.08604 -0.00002 0.00041 -0.00053 -0.00012 2.08591 A16 2.08665 -0.00002 -0.00032 0.00019 -0.00013 2.08652 A17 2.09119 0.00002 0.00056 -0.00037 0.00019 2.09139 A18 2.10465 -0.00000 -0.00024 0.00016 -0.00008 2.10457 A19 2.08634 -0.00002 -0.00013 -0.00006 -0.00018 2.08616 A20 2.06243 0.00001 -0.00008 0.00014 0.00006 2.06249 A21 2.13273 0.00001 0.00019 -0.00003 0.00015 2.13288 A22 2.13912 0.00010 0.00126 -0.00069 0.00049 2.13961 A23 1.95844 -0.00006 -0.00152 0.00114 -0.00045 1.95799 A24 2.18562 -0.00004 0.00049 -0.00045 -0.00004 2.18558 A25 1.90380 0.00004 0.00076 -0.00032 0.00044 1.90424 A26 2.03037 0.00001 -0.00037 0.00029 -0.00009 2.03028 A27 2.03140 0.00007 0.00042 -0.00005 0.00036 2.03176 A28 2.22100 -0.00007 -0.00003 -0.00023 -0.00027 2.22073 D1 -0.20463 -0.00001 -0.00139 0.00101 -0.00038 -0.20501 D2 2.99765 -0.00001 -0.00047 0.00035 -0.00012 2.99753 D3 1.76616 0.00000 -0.00146 0.00015 -0.00129 1.76486 D4 -1.31475 0.00001 -0.00054 -0.00051 -0.00104 -1.31579 D5 -2.61501 0.00001 -0.00256 0.00096 -0.00161 -2.61662 D6 0.58727 0.00001 -0.00165 0.00030 -0.00135 0.58592 D7 0.20393 0.00001 0.00142 -0.00105 0.00038 0.20431 D8 -2.99853 0.00001 0.00111 -0.00027 0.00084 -2.99769 D9 -1.76368 0.00000 0.00178 -0.00041 0.00136 -1.76232 D10 1.31705 0.00000 0.00147 0.00037 0.00183 1.31887 D11 2.61243 0.00003 0.00293 -0.00095 0.00198 2.61440 D12 -0.59003 0.00003 0.00262 -0.00018 0.00244 -0.58759 D13 2.81174 0.00003 0.00712 0.00095 0.00809 2.81983 D14 -0.35847 0.00003 0.00707 0.00101 0.00809 -0.35037 D15 0.37241 -0.00002 0.00562 0.00099 0.00660 0.37901 D16 -2.79780 -0.00002 0.00557 0.00104 0.00660 -2.79120 D17 -1.55373 0.00002 0.00622 0.00122 0.00744 -1.54629 D18 1.55924 0.00001 0.00617 0.00127 0.00744 1.56669 D19 0.10765 0.00000 0.00049 -0.00035 0.00014 0.10779 D20 -3.07424 -0.00001 0.00037 -0.00056 -0.00019 -3.07443 D21 -3.09699 0.00000 -0.00043 0.00032 -0.00011 -3.09710 D22 0.00431 -0.00000 -0.00055 0.00011 -0.00044 0.00386 D23 -0.00508 -0.00000 0.00038 -0.00033 0.00005 -0.00503 D24 3.10518 -0.00000 0.00020 -0.00011 0.00009 3.10526 D25 -3.10821 0.00000 0.00050 -0.00012 0.00038 -3.10784 D26 0.00204 0.00001 0.00032 0.00009 0.00041 0.00245 D27 -3.11610 -0.00000 0.00215 -0.00036 0.00179 -3.11431 D28 0.02666 0.00002 0.00261 -0.00043 0.00217 0.02883 D29 -0.01423 -0.00001 0.00204 -0.00058 0.00147 -0.01276 D30 3.12853 0.00002 0.00250 -0.00064 0.00185 3.13038 D31 0.00413 -0.00000 -0.00042 0.00033 -0.00010 0.00404 D32 3.10585 0.00000 -0.00021 -0.00015 -0.00036 3.10549 D33 -3.10554 -0.00000 -0.00023 0.00009 -0.00014 -3.10567 D34 -0.00382 -0.00000 -0.00001 -0.00039 -0.00040 -0.00422 D35 -0.10593 0.00001 -0.00042 0.00035 -0.00007 -0.10600 D36 3.09908 0.00001 -0.00009 -0.00046 -0.00055 3.09852 D37 3.07586 0.00000 -0.00066 0.00085 0.00019 3.07604 D38 -0.00233 0.00000 -0.00032 0.00003 -0.00029 -0.00262 D39 -3.14037 -0.00001 0.00018 0.00011 0.00028 -3.14009 D40 0.00243 0.00002 0.00061 0.00004 0.00067 0.00310 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.015479 0.001800 NO RMS Displacement 0.002540 0.001200 NO Predicted change in Energy=-4.513088D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000575 0.046287 0.006863 2 6 0 0.000924 0.054552 1.474774 3 6 0 1.187692 0.010515 2.143841 4 6 0 2.397705 0.090112 1.418918 5 6 0 2.442173 0.208331 0.021974 6 6 0 1.278195 0.254826 -0.686210 7 1 0 1.261468 0.384649 -1.759784 8 1 0 3.394987 0.299155 -0.479708 9 1 0 3.322423 0.086945 1.984189 10 6 0 1.267874 -0.069359 3.642089 11 8 0 2.316186 -0.080689 4.236329 12 8 0 0.062449 -0.126197 4.208335 13 1 0 0.166386 -0.175161 5.173870 14 1 0 -0.949722 0.037782 1.989215 15 1 0 -0.252094 -1.013309 -0.236287 16 7 0 -1.196712 0.802041 -0.627010 17 8 0 -1.074529 1.124290 -1.787897 18 8 0 -2.161096 0.976914 0.084572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467935 0.000000 3 C 2.444832 1.363087 0.000000 4 C 2.782455 2.397695 1.412791 0.000000 5 C 2.447016 2.844990 2.472887 1.402642 0.000000 6 C 1.468383 2.518210 2.842018 2.389979 1.363280 7 H 2.196675 3.487162 3.922206 3.388500 2.144717 8 H 3.438420 3.924219 3.440708 2.154775 1.080643 9 H 3.866025 3.360492 2.142057 1.083810 2.154034 10 C 3.851531 2.513518 1.502517 2.498887 3.815930 11 O 4.823542 3.606232 2.379143 2.823760 4.226132 12 O 4.205466 2.740220 2.355206 3.644318 4.827070 13 H 5.174408 3.709913 3.202908 4.375936 5.645202 14 H 2.198376 1.081046 2.143174 3.396064 3.924803 15 H 1.116112 2.032751 2.964154 3.313409 2.969542 16 N 1.551275 2.531910 3.740255 4.196725 3.743682 17 O 2.353529 3.598050 4.670835 4.838347 4.059779 18 O 2.354767 2.730888 4.048321 4.832139 4.667411 6 7 8 9 10 6 C 0.000000 7 H 1.081524 0.000000 8 H 2.127303 2.489539 0.000000 9 H 3.367207 4.284098 2.474083 0.000000 10 C 4.340435 5.420922 4.652916 2.644662 0.000000 11 O 5.041962 6.105926 4.852741 2.472398 1.205075 12 O 5.057646 6.108768 5.767537 3.952175 1.333010 13 H 5.980095 7.041885 6.527770 4.494812 1.889662 14 H 3.488355 4.366311 5.004038 4.272432 2.767889 15 H 2.037739 2.562459 3.883686 4.349511 4.271200 16 N 2.535372 2.738620 4.621504 5.268046 5.005870 17 O 2.739524 2.450457 4.729565 5.885398 6.032943 18 O 3.597810 3.932731 5.625641 5.871080 5.050590 11 12 13 14 15 11 O 0.000000 12 O 2.254371 0.000000 13 H 2.347243 0.972347 0.000000 14 H 3.966070 2.444560 3.381283 0.000000 15 H 5.241196 4.543189 5.490667 2.558190 0.000000 16 N 6.063969 5.082093 6.038474 2.736737 2.083377 17 O 7.017138 6.229866 7.189899 3.932258 2.766445 18 O 6.196908 4.813152 5.713616 2.444803 2.776369 16 17 18 16 N 0.000000 17 O 1.210963 0.000000 18 O 1.211184 2.169905 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 1.232012 0.128309 0.431097 2 6 0 -0.056107 -0.551806 0.249367 3 6 0 -1.183543 0.190254 0.058997 4 6 0 -1.076630 1.590954 -0.091298 5 6 0 0.149900 2.270058 -0.048309 6 6 0 1.301874 1.566115 0.141298 7 1 0 2.273746 2.040622 0.142605 8 1 0 0.177990 3.339270 -0.202540 9 1 0 -1.988576 2.146896 -0.275488 10 6 0 -2.548661 -0.427920 -0.049957 11 8 0 -3.542855 0.224378 -0.245639 12 8 0 -2.514508 -1.752464 0.096097 13 1 0 -3.417286 -2.104787 0.016602 14 1 0 -0.084165 -1.629557 0.328909 15 1 0 1.384253 0.082583 1.535832 16 7 0 2.450601 -0.683042 -0.081939 17 8 0 3.468561 -0.057089 -0.277830 18 8 0 2.287147 -1.876014 -0.212569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8236003 0.6003212 0.4591716 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 672.4922252626 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.232012 0.128309 0.431097 2 C 2 1.9255 1.100 -0.056107 -0.551806 0.249367 3 C 3 1.9255 1.100 -1.183543 0.190254 0.058997 4 C 4 1.9255 1.100 -1.076630 1.590954 -0.091298 5 C 5 1.9255 1.100 0.149900 2.270058 -0.048309 6 C 6 1.9255 1.100 1.301874 1.566115 0.141298 7 H 7 1.4430 1.100 2.273746 2.040622 0.142605 8 H 8 1.4430 1.100 0.177990 3.339270 -0.202540 9 H 9 1.4430 1.100 -1.988576 2.146896 -0.275488 10 C 10 1.9255 1.100 -2.548661 -0.427920 -0.049957 11 O 11 1.7500 1.100 -3.542855 0.224378 -0.245639 12 O 12 1.7500 1.100 -2.514508 -1.752464 0.096097 13 H 13 1.4430 1.100 -3.417286 -2.104787 0.016602 14 H 14 1.4430 1.100 -0.084165 -1.629557 0.328909 15 H 15 1.4430 1.100 1.384253 0.082583 1.535832 16 N 16 1.8300 1.100 2.450601 -0.683042 -0.081939 17 O 17 1.7500 1.100 3.468561 -0.057089 -0.277830 18 O 18 1.7500 1.100 2.287147 -1.876014 -0.212569 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.89D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262262/Gau-9643.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000015 0.000015 0.000032 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= 7844067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1104 992. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1036 760. Error on total polarization charges = 0.00881 SCF Done: E(RB3LYP) = -625.877189854 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0037 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 0.000009773 -0.000033793 0.000017323 2 6 0.000000231 0.000024822 -0.000013383 3 6 0.000020928 0.000004391 0.000047080 4 6 -0.000005295 -0.000005836 -0.000008234 5 6 0.000016759 -0.000017120 0.000019980 6 6 -0.000022131 0.000020906 -0.000003282 7 1 -0.000000738 -0.000023482 -0.000010143 8 1 0.000005377 -0.000017666 -0.000003850 9 1 0.000001602 0.000005214 0.000003615 10 6 -0.000038450 0.000010141 -0.000053356 11 8 0.000044636 0.000023333 0.000022528 12 8 -0.000040294 0.000016272 0.000007309 13 1 0.000009920 0.000033777 -0.000000127 14 1 -0.000004674 -0.000000105 0.000007569 15 1 -0.000008436 -0.000013512 -0.000008621 16 7 -0.000015320 -0.000001418 -0.000005153 17 8 0.000043137 -0.000026517 -0.000043120 18 8 -0.000017025 0.000000593 0.000023865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053356 RMS 0.000021390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051147 RMS 0.000013502 Search for a local minimum. Step number 9 out of a maximum of 96 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 3 5 6 7 8 9 DE= -3.66D-07 DEPred=-4.51D-07 R= 8.12D-01 Trust test= 8.12D-01 RLast= 1.93D-02 DXMaxT set to 1.06D-01 ITU= 0 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00160 0.00622 0.00719 0.01645 0.01738 Eigenvalues --- 0.01838 0.01959 0.02099 0.02141 0.02306 Eigenvalues --- 0.02535 0.02918 0.05666 0.06720 0.06925 Eigenvalues --- 0.07554 0.15450 0.15720 0.15940 0.15987 Eigenvalues --- 0.16151 0.18229 0.19219 0.21510 0.22070 Eigenvalues --- 0.23407 0.24477 0.24704 0.25035 0.26160 Eigenvalues --- 0.29413 0.32130 0.33969 0.34616 0.35367 Eigenvalues --- 0.35553 0.35602 0.35781 0.36150 0.41967 Eigenvalues --- 0.43477 0.48853 0.52776 0.54687 0.59227 Eigenvalues --- 0.97725 1.02864 1.03726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-9.52314702D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15172 -0.03529 -0.09609 -0.01121 -0.00913 Iteration 1 RMS(Cart)= 0.00050529 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77399 0.00000 -0.00027 0.00021 -0.00006 2.77393 R2 2.77484 -0.00001 -0.00021 0.00014 -0.00007 2.77477 R3 2.10915 0.00001 0.00003 0.00000 0.00003 2.10918 R4 2.93148 0.00000 0.00033 -0.00020 0.00013 2.93161 R5 2.57586 0.00001 -0.00011 0.00011 0.00000 2.57586 R6 2.04288 0.00001 -0.00004 0.00005 0.00000 2.04288 R7 2.66979 0.00000 -0.00000 0.00001 0.00001 2.66980 R8 2.83935 -0.00003 0.00016 -0.00020 -0.00004 2.83930 R9 2.65061 -0.00000 -0.00010 0.00007 -0.00004 2.65057 R10 2.04810 0.00000 -0.00007 0.00006 -0.00001 2.04809 R11 2.57623 0.00002 -0.00005 0.00008 0.00002 2.57625 R12 2.04212 0.00001 -0.00005 0.00005 0.00000 2.04212 R13 2.04378 0.00001 -0.00003 0.00005 0.00001 2.04380 R14 2.27726 0.00005 -0.00011 0.00012 0.00001 2.27728 R15 2.51902 0.00002 -0.00001 0.00005 0.00004 2.51906 R16 1.83747 -0.00000 -0.00003 0.00002 -0.00001 1.83746 R17 2.28839 0.00004 -0.00012 0.00012 -0.00001 2.28838 R18 2.28881 0.00003 -0.00014 0.00013 -0.00001 2.28879 A1 2.06120 0.00000 0.00020 -0.00017 0.00004 2.06124 A2 1.79594 0.00000 0.00007 0.00009 0.00016 1.79610 A3 1.98892 0.00003 -0.00000 0.00009 0.00009 1.98901 A4 1.80182 0.00001 0.00010 -0.00002 0.00008 1.80190 A5 1.99269 -0.00003 -0.00020 -0.00003 -0.00024 1.99245 A6 1.77090 -0.00000 -0.00018 0.00009 -0.00010 1.77080 A7 2.08388 0.00000 -0.00017 0.00012 -0.00005 2.08383 A8 2.06641 0.00001 0.00019 -0.00011 0.00008 2.06649 A9 2.13122 -0.00001 -0.00003 -0.00002 -0.00005 2.13117 A10 2.08518 -0.00000 0.00007 -0.00006 0.00001 2.08519 A11 2.13842 -0.00000 -0.00010 0.00007 -0.00003 2.13840 A12 2.05889 0.00000 0.00002 -0.00001 0.00001 2.05891 A13 2.14472 0.00000 -0.00001 0.00002 0.00000 2.14472 A14 2.05213 -0.00000 0.00005 -0.00004 0.00002 2.05215 A15 2.08591 -0.00000 -0.00004 0.00002 -0.00002 2.08589 A16 2.08652 -0.00000 -0.00006 0.00003 -0.00003 2.08649 A17 2.09139 0.00000 0.00008 -0.00004 0.00004 2.09143 A18 2.10457 -0.00000 -0.00002 0.00001 -0.00001 2.10456 A19 2.08616 0.00000 -0.00005 0.00003 -0.00001 2.08615 A20 2.06249 -0.00000 0.00004 -0.00005 -0.00001 2.06247 A21 2.13288 0.00000 0.00001 0.00001 0.00002 2.13290 A22 2.13961 -0.00001 0.00027 -0.00024 0.00002 2.13964 A23 1.95799 0.00001 -0.00022 0.00022 -0.00001 1.95798 A24 2.18558 0.00000 -0.00003 0.00002 -0.00001 2.18557 A25 1.90424 -0.00003 0.00012 -0.00021 -0.00010 1.90414 A26 2.03028 -0.00005 -0.00005 -0.00013 -0.00018 2.03010 A27 2.03176 0.00001 0.00010 -0.00003 0.00008 2.03184 A28 2.22073 0.00004 -0.00005 0.00015 0.00011 2.22083 D1 -0.20501 -0.00001 -0.00009 -0.00008 -0.00017 -0.20518 D2 2.99753 -0.00000 0.00002 0.00001 0.00002 2.99755 D3 1.76486 0.00000 0.00017 -0.00012 0.00006 1.76492 D4 -1.31579 0.00001 0.00028 -0.00003 0.00025 -1.31554 D5 -2.61662 0.00001 -0.00000 0.00007 0.00007 -2.61655 D6 0.58592 0.00001 0.00011 0.00015 0.00026 0.58618 D7 0.20431 0.00001 0.00011 0.00015 0.00027 0.20457 D8 -2.99769 0.00000 0.00014 -0.00009 0.00006 -2.99763 D9 -1.76232 -0.00000 -0.00014 0.00013 -0.00000 -1.76232 D10 1.31887 -0.00001 -0.00011 -0.00011 -0.00021 1.31866 D11 2.61440 0.00001 0.00010 0.00006 0.00016 2.61456 D12 -0.58759 0.00001 0.00013 -0.00018 -0.00005 -0.58764 D13 2.81983 -0.00000 0.00151 -0.00007 0.00144 2.82128 D14 -0.35037 -0.00000 0.00155 -0.00009 0.00146 -0.34892 D15 0.37901 0.00000 0.00143 0.00013 0.00156 0.38057 D16 -2.79120 0.00000 0.00147 0.00011 0.00158 -2.78962 D17 -1.54629 0.00001 0.00149 0.00012 0.00161 -1.54468 D18 1.56669 0.00001 0.00153 0.00010 0.00162 1.56831 D19 0.10779 0.00000 0.00002 -0.00000 0.00002 0.10781 D20 -3.07443 0.00000 -0.00005 0.00002 -0.00003 -3.07446 D21 -3.09710 0.00000 -0.00008 -0.00009 -0.00018 -3.09728 D22 0.00386 -0.00000 -0.00015 -0.00007 -0.00022 0.00364 D23 -0.00503 0.00000 0.00001 0.00003 0.00004 -0.00499 D24 3.10526 -0.00000 -0.00000 -0.00003 -0.00004 3.10522 D25 -3.10784 0.00000 0.00008 0.00000 0.00009 -3.10775 D26 0.00245 0.00000 0.00007 -0.00006 0.00001 0.00246 D27 -3.11431 0.00001 0.00053 -0.00005 0.00048 -3.11383 D28 0.02883 -0.00000 0.00049 -0.00006 0.00043 0.02927 D29 -0.01276 0.00000 0.00046 -0.00003 0.00043 -0.01233 D30 3.13038 -0.00000 0.00042 -0.00004 0.00039 3.13077 D31 0.00404 -0.00000 -0.00000 0.00006 0.00005 0.00409 D32 3.10549 0.00000 -0.00002 0.00004 0.00002 3.10550 D33 -3.10567 0.00000 0.00001 0.00012 0.00013 -3.10554 D34 -0.00422 0.00000 -0.00001 0.00011 0.00009 -0.00413 D35 -0.10600 -0.00000 -0.00004 -0.00016 -0.00020 -0.10620 D36 3.09852 0.00000 -0.00007 0.00009 0.00002 3.09854 D37 3.07604 -0.00000 -0.00002 -0.00014 -0.00017 3.07588 D38 -0.00262 0.00000 -0.00005 0.00011 0.00005 -0.00257 D39 -3.14009 0.00001 0.00015 0.00006 0.00021 -3.13988 D40 0.00310 0.00000 0.00011 0.00006 0.00016 0.00326 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002948 0.001800 NO RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-4.588719D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000581 0.046253 0.006950 2 6 0 0.000898 0.054510 1.474829 3 6 0 1.187682 0.010472 2.143868 4 6 0 2.397688 0.090101 1.418931 5 6 0 2.442141 0.208401 0.022012 6 6 0 1.278122 0.255008 -0.686122 7 1 0 1.261337 0.384881 -1.759694 8 1 0 3.394931 0.299233 -0.479716 9 1 0 3.322418 0.086968 1.984173 10 6 0 1.267859 -0.069375 3.642096 11 8 0 2.316152 -0.080223 4.236392 12 8 0 0.062420 -0.126726 4.208307 13 1 0 0.166433 -0.175457 5.173842 14 1 0 -0.949716 0.037551 1.989327 15 1 0 -0.252134 -1.013306 -0.236390 16 7 0 -1.196648 0.802091 -0.627099 17 8 0 -1.074760 1.122826 -1.788433 18 8 0 -2.160517 0.978474 0.084797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467902 0.000000 3 C 2.444772 1.363088 0.000000 4 C 2.782397 2.397706 1.412795 0.000000 5 C 2.446985 2.845000 2.472876 1.402623 0.000000 6 C 1.468345 2.518176 2.841975 2.389952 1.363293 7 H 2.196635 3.487118 3.922169 3.388488 2.144743 8 H 3.438380 3.924232 3.440716 2.154783 1.080643 9 H 3.865963 3.360503 2.142067 1.083805 2.153998 10 C 3.851448 2.513481 1.502495 2.498882 3.815902 11 O 4.823489 3.606215 2.379144 2.823782 4.226130 12 O 4.205371 2.740171 2.355196 3.644326 4.827054 13 H 5.174305 3.709850 3.202852 4.375886 5.645135 14 H 2.198399 1.081047 2.143149 3.396061 3.924820 15 H 1.116129 2.032861 2.964257 3.313480 2.969589 16 N 1.551344 2.532014 3.740314 4.196716 3.743608 17 O 2.353459 3.598225 4.671078 4.838554 4.059862 18 O 2.354876 2.730864 4.048116 4.831807 4.667057 6 7 8 9 10 6 C 0.000000 7 H 1.081530 0.000000 8 H 2.127308 2.489559 0.000000 9 H 3.367174 4.284081 2.474079 0.000000 10 C 4.340369 5.420861 4.652918 2.644686 0.000000 11 O 5.041927 6.105900 4.852775 2.472451 1.205082 12 O 5.057577 6.108698 5.767550 3.952218 1.333030 13 H 5.979994 7.041784 6.527729 4.494785 1.889613 14 H 3.488348 4.366297 5.004059 4.272423 2.767800 15 H 2.037784 2.562416 3.883690 4.349589 4.271304 16 N 2.535206 2.738344 4.621384 5.268026 5.005924 17 O 2.739389 2.450049 4.729607 5.885638 6.033230 18 O 3.597493 3.932377 5.625215 5.870689 5.050360 11 12 13 14 15 11 O 0.000000 12 O 2.254387 0.000000 13 H 2.347163 0.972343 0.000000 14 H 3.965989 2.444439 3.381168 0.000000 15 H 5.241423 4.543160 5.490701 2.558268 0.000000 16 N 6.063975 5.082234 6.038584 2.737002 2.083369 17 O 7.017417 6.230205 7.190228 3.932547 2.765613 18 O 6.196544 4.813134 5.713548 2.445120 2.777098 16 17 18 16 N 0.000000 17 O 1.210961 0.000000 18 O 1.211177 2.169953 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 1.231941 0.128221 0.431094 2 6 0 -0.056177 -0.551850 0.249462 3 6 0 -1.183561 0.190285 0.059065 4 6 0 -1.076552 1.590967 -0.091367 5 6 0 0.150014 2.269977 -0.048539 6 6 0 1.301947 1.565917 0.140982 7 1 0 2.273879 2.040316 0.142189 8 1 0 0.178212 3.339174 -0.202851 9 1 0 -1.988447 2.146967 -0.275608 10 6 0 -2.548691 -0.427818 -0.049833 11 8 0 -3.542816 0.224448 -0.246019 12 8 0 -2.514656 -1.752318 0.096830 13 1 0 -3.417450 -2.104544 0.017144 14 1 0 -0.084390 -1.629579 0.329259 15 1 0 1.384399 0.082614 1.535820 16 7 0 2.450616 -0.683109 -0.081980 17 8 0 3.468882 -0.057188 -0.276362 18 8 0 2.286835 -1.875865 -0.214108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8237763 0.6003021 0.4591740 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 672.4945397486 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.231941 0.128221 0.431094 2 C 2 1.9255 1.100 -0.056177 -0.551850 0.249462 3 C 3 1.9255 1.100 -1.183561 0.190285 0.059065 4 C 4 1.9255 1.100 -1.076552 1.590967 -0.091367 5 C 5 1.9255 1.100 0.150014 2.269977 -0.048539 6 C 6 1.9255 1.100 1.301947 1.565917 0.140982 7 H 7 1.4430 1.100 2.273879 2.040316 0.142189 8 H 8 1.4430 1.100 0.178212 3.339174 -0.202851 9 H 9 1.4430 1.100 -1.988447 2.146967 -0.275608 10 C 10 1.9255 1.100 -2.548691 -0.427818 -0.049833 11 O 11 1.7500 1.100 -3.542816 0.224448 -0.246019 12 O 12 1.7500 1.100 -2.514656 -1.752318 0.096830 13 H 13 1.4430 1.100 -3.417450 -2.104544 0.017144 14 H 14 1.4430 1.100 -0.084390 -1.629579 0.329259 15 H 15 1.4430 1.100 1.384399 0.082614 1.535820 16 N 16 1.8300 1.100 2.450616 -0.683109 -0.081980 17 O 17 1.7500 1.100 3.468882 -0.057188 -0.276362 18 O 18 1.7500 1.100 2.286835 -1.875865 -0.214108 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.89D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262262/Gau-9643.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000003 0.000001 0.000021 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= 7844067. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1477 1263. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1129 409. Error on total polarization charges = 0.00881 SCF Done: E(RB3LYP) = -625.877189831 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0037 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 -0.000033436 -0.000016202 -0.000006116 2 6 0.000006683 0.000001456 -0.000000051 3 6 0.000015163 0.000007464 0.000043674 4 6 0.000000437 0.000001520 -0.000004399 5 6 0.000008019 -0.000011209 0.000005765 6 6 0.000011359 -0.000013686 -0.000008262 7 1 0.000000137 -0.000017879 -0.000004964 8 1 0.000006270 -0.000014094 -0.000000837 9 1 0.000003280 0.000001002 0.000007778 10 6 -0.000039721 0.000011827 -0.000042157 11 8 0.000034074 0.000021609 0.000016661 12 8 -0.000020576 0.000019771 0.000005170 13 1 0.000002412 0.000030682 0.000006567 14 1 -0.000005142 0.000006411 0.000003185 15 1 0.000001048 -0.000001520 0.000002045 16 7 0.000014860 -0.000014618 0.000007957 17 8 0.000013633 -0.000014330 -0.000042298 18 8 -0.000018499 0.000001795 0.000010282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043674 RMS 0.000016881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038973 RMS 0.000009015 Search for a local minimum. Step number 10 out of a maximum of 96 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 3 5 6 7 8 9 10 DE= 2.37D-08 DEPred=-4.59D-08 R=-5.16D-01 Trust test=-5.16D-01 RLast= 3.99D-03 DXMaxT set to 5.30D-02 ITU= -1 0 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00119 0.00622 0.00700 0.01645 0.01736 Eigenvalues --- 0.01910 0.01990 0.02086 0.02164 0.02308 Eigenvalues --- 0.02520 0.02945 0.05770 0.06716 0.06846 Eigenvalues --- 0.07578 0.15543 0.15764 0.15928 0.15950 Eigenvalues --- 0.15994 0.18639 0.19444 0.21572 0.22083 Eigenvalues --- 0.23399 0.24288 0.24852 0.25025 0.25999 Eigenvalues --- 0.29961 0.32429 0.33421 0.35350 0.35556 Eigenvalues --- 0.35569 0.35603 0.35855 0.37494 0.42504 Eigenvalues --- 0.43488 0.48877 0.52867 0.54126 0.58700 Eigenvalues --- 0.93891 1.02859 1.03558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-3.74887707D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.75981 -0.71770 -0.04212 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00048790 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77393 0.00002 -0.00007 0.00009 0.00001 2.77395 R2 2.77477 0.00002 -0.00008 0.00010 0.00002 2.77479 R3 2.10918 -0.00001 0.00003 -0.00005 -0.00001 2.10916 R4 2.93161 0.00000 0.00010 -0.00005 0.00005 2.93167 R5 2.57586 0.00001 -0.00000 0.00002 0.00002 2.57588 R6 2.04288 0.00001 -0.00000 0.00001 0.00001 2.04289 R7 2.66980 0.00001 0.00000 0.00002 0.00002 2.66982 R8 2.83930 -0.00002 -0.00001 -0.00008 -0.00009 2.83921 R9 2.65057 0.00001 -0.00004 0.00002 -0.00001 2.65056 R10 2.04809 0.00001 -0.00001 0.00002 0.00001 2.04810 R11 2.57625 0.00001 0.00002 0.00001 0.00003 2.57628 R12 2.04212 0.00001 -0.00000 0.00001 0.00001 2.04213 R13 2.04380 0.00000 0.00000 0.00001 0.00001 2.04380 R14 2.27728 0.00004 -0.00000 0.00005 0.00005 2.27732 R15 2.51906 0.00001 0.00003 0.00000 0.00004 2.51910 R16 1.83746 0.00001 -0.00001 0.00001 0.00000 1.83747 R17 2.28838 0.00003 -0.00001 0.00004 0.00003 2.28842 R18 2.28879 0.00003 -0.00002 0.00004 0.00002 2.28881 A1 2.06124 -0.00001 0.00005 -0.00006 -0.00001 2.06122 A2 1.79610 0.00000 0.00009 0.00001 0.00010 1.79620 A3 1.98901 0.00001 0.00010 -0.00001 0.00008 1.98909 A4 1.80190 0.00000 0.00004 -0.00003 0.00001 1.80191 A5 1.99245 -0.00000 -0.00019 0.00006 -0.00013 1.99232 A6 1.77080 -0.00000 -0.00008 0.00005 -0.00003 1.77077 A7 2.08383 0.00001 -0.00006 0.00007 0.00001 2.08385 A8 2.06649 -0.00000 0.00008 -0.00005 0.00003 2.06652 A9 2.13117 -0.00000 -0.00004 -0.00001 -0.00005 2.13113 A10 2.08519 -0.00000 0.00002 -0.00002 -0.00000 2.08519 A11 2.13840 0.00000 -0.00003 0.00002 -0.00001 2.13839 A12 2.05891 -0.00000 0.00001 0.00000 0.00001 2.05892 A13 2.14472 0.00000 -0.00000 0.00001 0.00001 2.14473 A14 2.05215 -0.00000 0.00002 -0.00002 -0.00000 2.05215 A15 2.08589 0.00000 -0.00002 0.00001 -0.00001 2.08588 A16 2.08649 0.00000 -0.00003 0.00002 -0.00001 2.08648 A17 2.09143 -0.00000 0.00004 -0.00003 0.00001 2.09144 A18 2.10456 -0.00000 -0.00001 0.00001 -0.00001 2.10455 A19 2.08615 0.00000 -0.00002 0.00003 0.00001 2.08616 A20 2.06247 -0.00000 -0.00001 -0.00001 -0.00002 2.06245 A21 2.13290 0.00000 0.00002 -0.00000 0.00001 2.13291 A22 2.13964 -0.00002 0.00004 -0.00007 -0.00003 2.13961 A23 1.95798 0.00002 -0.00003 0.00009 0.00006 1.95804 A24 2.18557 -0.00000 -0.00001 -0.00002 -0.00003 2.18554 A25 1.90414 -0.00001 -0.00006 -0.00003 -0.00009 1.90405 A26 2.03010 -0.00001 -0.00014 0.00005 -0.00009 2.03001 A27 2.03184 0.00000 0.00007 -0.00001 0.00006 2.03190 A28 2.22083 0.00001 0.00007 -0.00004 0.00003 2.22086 D1 -0.20518 0.00000 -0.00015 0.00024 0.00010 -0.20509 D2 2.99755 0.00000 0.00001 0.00005 0.00006 2.99761 D3 1.76492 0.00000 -0.00001 0.00018 0.00017 1.76509 D4 -1.31554 -0.00000 0.00015 -0.00001 0.00014 -1.31540 D5 -2.61655 0.00000 -0.00002 0.00024 0.00023 -2.61632 D6 0.58618 0.00000 0.00014 0.00005 0.00019 0.58638 D7 0.20457 -0.00000 0.00022 -0.00025 -0.00003 0.20454 D8 -2.99763 -0.00000 0.00008 -0.00002 0.00006 -2.99757 D9 -1.76232 -0.00000 0.00005 -0.00021 -0.00016 -1.76248 D10 1.31866 -0.00000 -0.00009 0.00002 -0.00007 1.31859 D11 2.61456 0.00000 0.00020 -0.00028 -0.00007 2.61449 D12 -0.58764 0.00000 0.00006 -0.00005 0.00001 -0.58763 D13 2.82128 -0.00000 0.00144 0.00004 0.00148 2.82275 D14 -0.34892 -0.00000 0.00145 -0.00000 0.00145 -0.34747 D15 0.38057 0.00000 0.00147 0.00009 0.00156 0.38213 D16 -2.78962 0.00000 0.00148 0.00005 0.00153 -2.78809 D17 -1.54468 0.00001 0.00154 0.00007 0.00161 -1.54307 D18 1.56831 0.00000 0.00155 0.00003 0.00158 1.56989 D19 0.10781 -0.00000 0.00002 -0.00010 -0.00008 0.10773 D20 -3.07446 -0.00000 -0.00003 -0.00013 -0.00016 -3.07462 D21 -3.09728 0.00000 -0.00014 0.00010 -0.00004 -3.09732 D22 0.00364 -0.00000 -0.00019 0.00007 -0.00012 0.00352 D23 -0.00499 0.00000 0.00003 -0.00003 -0.00000 -0.00499 D24 3.10522 0.00000 -0.00002 0.00003 0.00000 3.10523 D25 -3.10775 0.00000 0.00008 -0.00001 0.00007 -3.10768 D26 0.00246 0.00000 0.00002 0.00005 0.00008 0.00254 D27 -3.11383 0.00000 0.00044 -0.00005 0.00039 -3.11344 D28 0.02927 -0.00000 0.00042 -0.00011 0.00031 0.02958 D29 -0.01233 0.00000 0.00039 -0.00008 0.00031 -0.01202 D30 3.13077 -0.00000 0.00037 -0.00014 0.00023 3.13100 D31 0.00409 0.00000 0.00004 0.00003 0.00007 0.00416 D32 3.10550 -0.00000 -0.00000 -0.00001 -0.00002 3.10549 D33 -3.10554 0.00000 0.00009 -0.00003 0.00006 -3.10548 D34 -0.00413 -0.00000 0.00005 -0.00007 -0.00002 -0.00415 D35 -0.10620 -0.00000 -0.00016 0.00011 -0.00005 -0.10625 D36 3.09854 -0.00000 -0.00001 -0.00013 -0.00014 3.09840 D37 3.07588 0.00000 -0.00012 0.00015 0.00003 3.07591 D38 -0.00257 -0.00000 0.00003 -0.00009 -0.00006 -0.00262 D39 -3.13988 0.00000 0.00017 0.00004 0.00021 -3.13967 D40 0.00326 0.00000 0.00015 -0.00002 0.00013 0.00339 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002956 0.001800 NO RMS Displacement 0.000488 0.001200 YES Predicted change in Energy=-1.871064D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000549 0.046190 0.006957 2 6 0 0.000867 0.054315 1.474844 3 6 0 1.187657 0.010367 2.143900 4 6 0 2.397671 0.090118 1.418967 5 6 0 2.442137 0.208448 0.022058 6 6 0 1.278103 0.255048 -0.686086 7 1 0 1.261298 0.385072 -1.759645 8 1 0 3.394923 0.299388 -0.479665 9 1 0 3.322400 0.087050 1.984219 10 6 0 1.267809 -0.069403 3.642086 11 8 0 2.316122 -0.079777 4.236404 12 8 0 0.062387 -0.127170 4.208337 13 1 0 0.166525 -0.175637 5.173874 14 1 0 -0.949732 0.037222 1.989375 15 1 0 -0.252207 -1.013305 -0.236585 16 7 0 -1.196582 0.802189 -0.627152 17 8 0 -1.075124 1.121528 -1.788934 18 8 0 -2.159918 0.980038 0.085117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467909 0.000000 3 C 2.444797 1.363098 0.000000 4 C 2.782426 2.397723 1.412807 0.000000 5 C 2.447020 2.845020 2.472886 1.402616 0.000000 6 C 1.468358 2.518183 2.841983 2.389954 1.363310 7 H 2.196636 3.487119 3.922179 3.388497 2.144771 8 H 3.438413 3.924256 3.440734 2.154787 1.080648 9 H 3.865996 3.360523 2.142080 1.083809 2.153990 10 C 3.851424 2.513441 1.502448 2.498859 3.815868 11 O 4.823480 3.606189 2.379103 2.823733 4.226070 12 O 4.205409 2.740201 2.355217 3.644359 4.827087 13 H 5.174338 3.709871 3.202819 4.375839 5.645098 14 H 2.198430 1.081052 2.143135 3.396067 3.924847 15 H 1.116122 2.032941 2.964426 3.313646 2.969691 16 N 1.551371 2.532111 3.740362 4.196701 3.743564 17 O 2.353434 3.598464 4.671406 4.838878 4.060115 18 O 2.354953 2.730805 4.047852 4.831432 4.666716 6 7 8 9 10 6 C 0.000000 7 H 1.081534 0.000000 8 H 2.127323 2.489588 0.000000 9 H 3.367180 4.284095 2.474080 0.000000 10 C 4.340328 5.420819 4.652898 2.644683 0.000000 11 O 5.041875 6.105845 4.852720 2.472401 1.205107 12 O 5.057611 6.108730 5.767591 3.952249 1.333048 13 H 5.979985 7.041775 6.527688 4.494714 1.889573 14 H 3.488379 4.366326 5.004090 4.272426 2.767726 15 H 2.037798 2.562394 3.883788 4.349778 4.271474 16 N 2.535134 2.738193 4.621307 5.268005 5.005925 17 O 2.739478 2.449917 4.729844 5.886004 6.033542 18 O 3.597271 3.932156 5.624814 5.870250 5.050016 11 12 13 14 15 11 O 0.000000 12 O 2.254407 0.000000 13 H 2.347084 0.972345 0.000000 14 H 3.965934 2.444422 3.381179 0.000000 15 H 5.241700 4.543295 5.490909 2.558329 0.000000 16 N 6.063920 5.082387 6.038717 2.737211 2.083364 17 O 7.017719 6.230604 7.190620 3.932818 2.764868 18 O 6.196073 4.813054 5.713437 2.445332 2.777818 16 17 18 16 N 0.000000 17 O 1.210977 0.000000 18 O 1.211188 2.169992 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 1.231950 0.128166 0.431137 2 6 0 -0.056234 -0.551855 0.249721 3 6 0 -1.183587 0.190308 0.059183 4 6 0 -1.076502 1.590968 -0.091506 5 6 0 0.150087 2.269928 -0.048797 6 6 0 1.302004 1.565824 0.140779 7 1 0 2.273980 2.040143 0.141776 8 1 0 0.178349 3.339097 -0.203319 9 1 0 -1.988372 2.146984 -0.275849 10 6 0 -2.548688 -0.427749 -0.049699 11 8 0 -3.542736 0.224524 -0.246400 12 8 0 -2.514825 -1.752213 0.097493 13 1 0 -3.417652 -2.104311 0.017581 14 1 0 -0.084554 -1.629569 0.329749 15 1 0 1.384633 0.082711 1.535831 16 7 0 2.450612 -0.683165 -0.082047 17 8 0 3.469260 -0.057399 -0.275023 18 8 0 2.286446 -1.875719 -0.215614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8238777 0.6002821 0.4591740 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 672.4918323515 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.231950 0.128166 0.431137 2 C 2 1.9255 1.100 -0.056234 -0.551855 0.249721 3 C 3 1.9255 1.100 -1.183587 0.190308 0.059183 4 C 4 1.9255 1.100 -1.076502 1.590968 -0.091506 5 C 5 1.9255 1.100 0.150087 2.269928 -0.048797 6 C 6 1.9255 1.100 1.302004 1.565824 0.140779 7 H 7 1.4430 1.100 2.273980 2.040143 0.141776 8 H 8 1.4430 1.100 0.178349 3.339097 -0.203319 9 H 9 1.4430 1.100 -1.988372 2.146984 -0.275849 10 C 10 1.9255 1.100 -2.548688 -0.427749 -0.049699 11 O 11 1.7500 1.100 -3.542736 0.224524 -0.246400 12 O 12 1.7500 1.100 -2.514825 -1.752213 0.097493 13 H 13 1.4430 1.100 -3.417652 -2.104311 0.017581 14 H 14 1.4430 1.100 -0.084554 -1.629569 0.329749 15 H 15 1.4430 1.100 1.384633 0.082711 1.535831 16 N 16 1.8300 1.100 2.450612 -0.683165 -0.082047 17 O 17 1.7500 1.100 3.469260 -0.057399 -0.275023 18 O 18 1.7500 1.100 2.286446 -1.875719 -0.215614 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.89D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262262/Gau-9643.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000001 0.000021 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= 7863483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1526. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1131 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1536. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1036 760. Error on total polarization charges = 0.00881 SCF Done: E(RB3LYP) = -625.877189776 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0037 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 -0.000031410 -0.000012287 -0.000010758 2 6 0.000010768 0.000003515 0.000003370 3 6 -0.000001454 0.000007389 0.000015129 4 6 0.000003694 -0.000001340 -0.000002074 5 6 -0.000003641 -0.000008713 -0.000003064 6 6 0.000019889 -0.000012761 0.000000675 7 1 0.000000891 -0.000020428 -0.000002229 8 1 0.000003777 -0.000014768 0.000001024 9 1 0.000000117 0.000001931 0.000006869 10 6 -0.000016073 0.000014387 -0.000005119 11 8 0.000004936 0.000018992 0.000004095 12 8 -0.000000659 0.000021843 -0.000000134 13 1 -0.000004087 0.000028024 0.000005944 14 1 -0.000002598 0.000007058 -0.000000690 15 1 0.000001560 -0.000002119 0.000007078 16 7 0.000012202 -0.000013947 0.000001311 17 8 0.000004256 -0.000015357 -0.000015715 18 8 -0.000002168 -0.000001422 -0.000005712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031410 RMS 0.000010776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013790 RMS 0.000003323 Search for a local minimum. Step number 11 out of a maximum of 96 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 3 5 6 7 8 9 10 11 DE= 5.47D-08 DEPred=-1.87D-08 R=-2.92D+00 Trust test=-2.92D+00 RLast= 3.86D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00118 0.00624 0.00707 0.01643 0.01739 Eigenvalues --- 0.01917 0.02015 0.02092 0.02157 0.02309 Eigenvalues --- 0.02518 0.02906 0.05723 0.06709 0.06816 Eigenvalues --- 0.07538 0.15481 0.15654 0.15862 0.15969 Eigenvalues --- 0.16063 0.18286 0.19285 0.21470 0.22095 Eigenvalues --- 0.23080 0.24197 0.24766 0.25034 0.25482 Eigenvalues --- 0.29811 0.32393 0.33016 0.35299 0.35375 Eigenvalues --- 0.35573 0.35619 0.35838 0.38569 0.42211 Eigenvalues --- 0.43494 0.48912 0.52882 0.54018 0.58906 Eigenvalues --- 0.92542 1.02824 1.03654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-3.13786534D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.16703 -0.16703 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008647 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77395 0.00001 0.00000 0.00003 0.00003 2.77398 R2 2.77479 0.00001 0.00000 0.00004 0.00005 2.77484 R3 2.10916 -0.00001 -0.00000 -0.00002 -0.00002 2.10914 R4 2.93167 -0.00001 0.00001 -0.00005 -0.00004 2.93163 R5 2.57588 0.00000 0.00000 0.00000 0.00000 2.57589 R6 2.04289 0.00000 0.00000 0.00000 0.00001 2.04290 R7 2.66982 0.00000 0.00000 0.00001 0.00001 2.66983 R8 2.83921 -0.00000 -0.00001 -0.00001 -0.00003 2.83919 R9 2.65056 0.00000 -0.00000 0.00001 0.00001 2.65057 R10 2.04810 0.00000 0.00000 0.00001 0.00001 2.04811 R11 2.57628 -0.00000 0.00001 -0.00001 -0.00000 2.57628 R12 2.04213 0.00000 0.00000 0.00000 0.00001 2.04213 R13 2.04380 0.00000 0.00000 0.00000 0.00000 2.04381 R14 2.27732 0.00001 0.00001 0.00001 0.00002 2.27734 R15 2.51910 -0.00000 0.00001 -0.00001 -0.00000 2.51909 R16 1.83747 0.00000 0.00000 0.00001 0.00001 1.83747 R17 2.28842 0.00001 0.00001 0.00001 0.00001 2.28843 R18 2.28881 0.00001 0.00000 0.00001 0.00001 2.28882 A1 2.06122 -0.00001 -0.00000 -0.00004 -0.00004 2.06118 A2 1.79620 0.00000 0.00002 0.00002 0.00003 1.79624 A3 1.98909 0.00001 0.00001 0.00001 0.00002 1.98912 A4 1.80191 0.00000 0.00000 0.00000 0.00000 1.80192 A5 1.99232 0.00000 -0.00002 0.00000 -0.00002 1.99230 A6 1.77077 -0.00000 -0.00000 0.00003 0.00002 1.77080 A7 2.08385 0.00001 0.00000 0.00003 0.00003 2.08388 A8 2.06652 -0.00000 0.00001 -0.00003 -0.00002 2.06650 A9 2.13113 -0.00000 -0.00001 -0.00001 -0.00001 2.13111 A10 2.08519 -0.00000 -0.00000 -0.00001 -0.00001 2.08518 A11 2.13839 0.00000 -0.00000 0.00002 0.00001 2.13840 A12 2.05892 -0.00000 0.00000 -0.00000 -0.00000 2.05892 A13 2.14473 0.00000 0.00000 -0.00000 0.00000 2.14473 A14 2.05215 -0.00000 -0.00000 -0.00002 -0.00002 2.05213 A15 2.08588 0.00000 -0.00000 0.00002 0.00002 2.08590 A16 2.08648 0.00000 -0.00000 0.00001 0.00001 2.08649 A17 2.09144 -0.00000 0.00000 -0.00001 -0.00001 2.09144 A18 2.10455 -0.00000 -0.00000 0.00000 0.00000 2.10455 A19 2.08616 0.00000 0.00000 0.00002 0.00002 2.08618 A20 2.06245 -0.00000 -0.00000 -0.00002 -0.00002 2.06243 A21 2.13291 0.00000 0.00000 0.00000 0.00001 2.13292 A22 2.13961 -0.00001 -0.00000 -0.00003 -0.00003 2.13958 A23 1.95804 0.00001 0.00001 0.00003 0.00004 1.95808 A24 2.18554 -0.00000 -0.00001 -0.00000 -0.00001 2.18553 A25 1.90405 0.00000 -0.00002 0.00001 -0.00001 1.90404 A26 2.03001 -0.00000 -0.00001 0.00000 -0.00001 2.03000 A27 2.03190 0.00000 0.00001 0.00000 0.00001 2.03191 A28 2.22086 -0.00000 0.00000 -0.00001 -0.00000 2.22086 D1 -0.20509 0.00000 0.00002 0.00002 0.00003 -0.20505 D2 2.99761 0.00000 0.00001 0.00002 0.00003 2.99765 D3 1.76509 -0.00000 0.00003 0.00001 0.00004 1.76513 D4 -1.31540 -0.00000 0.00002 0.00002 0.00004 -1.31536 D5 -2.61632 0.00000 0.00004 0.00005 0.00009 -2.61623 D6 0.58638 0.00000 0.00003 0.00006 0.00009 0.58647 D7 0.20454 -0.00000 -0.00001 -0.00002 -0.00002 0.20452 D8 -2.99757 -0.00000 0.00001 -0.00002 -0.00001 -2.99758 D9 -1.76248 0.00000 -0.00003 -0.00002 -0.00004 -1.76252 D10 1.31859 0.00000 -0.00001 -0.00002 -0.00003 1.31857 D11 2.61449 -0.00000 -0.00001 -0.00005 -0.00006 2.61442 D12 -0.58763 0.00000 0.00000 -0.00005 -0.00005 -0.58768 D13 2.82275 -0.00000 0.00025 -0.00003 0.00022 2.82297 D14 -0.34747 -0.00000 0.00024 -0.00003 0.00021 -0.34726 D15 0.38213 0.00000 0.00026 0.00003 0.00029 0.38241 D16 -2.78809 0.00000 0.00025 0.00002 0.00028 -2.78782 D17 -1.54307 0.00000 0.00027 0.00001 0.00028 -1.54280 D18 1.56989 0.00000 0.00026 0.00001 0.00027 1.57016 D19 0.10773 -0.00000 -0.00001 -0.00001 -0.00002 0.10771 D20 -3.07462 -0.00000 -0.00003 0.00000 -0.00002 -3.07464 D21 -3.09732 -0.00000 -0.00001 -0.00002 -0.00002 -3.09734 D22 0.00352 -0.00000 -0.00002 -0.00000 -0.00002 0.00350 D23 -0.00499 0.00000 -0.00000 0.00001 0.00001 -0.00498 D24 3.10523 -0.00000 0.00000 -0.00001 -0.00001 3.10522 D25 -3.10768 0.00000 0.00001 -0.00000 0.00001 -3.10767 D26 0.00254 -0.00000 0.00001 -0.00002 -0.00001 0.00253 D27 -3.11344 0.00000 0.00006 -0.00004 0.00002 -3.11342 D28 0.02958 -0.00000 0.00005 -0.00005 0.00000 0.02958 D29 -0.01202 0.00000 0.00005 -0.00003 0.00002 -0.01200 D30 3.13100 -0.00000 0.00004 -0.00004 0.00000 3.13100 D31 0.00416 -0.00000 0.00001 -0.00001 0.00000 0.00416 D32 3.10549 -0.00000 -0.00000 0.00000 -0.00000 3.10549 D33 -3.10548 0.00000 0.00001 0.00001 0.00002 -3.10546 D34 -0.00415 0.00000 -0.00000 0.00002 0.00002 -0.00413 D35 -0.10625 0.00000 -0.00001 0.00001 0.00000 -0.10625 D36 3.09840 -0.00000 -0.00002 0.00001 -0.00001 3.09838 D37 3.07591 0.00000 0.00001 0.00000 0.00001 3.07592 D38 -0.00262 -0.00000 -0.00001 0.00000 -0.00001 -0.00263 D39 -3.13967 0.00000 0.00004 0.00000 0.00004 -3.13963 D40 0.00339 -0.00000 0.00002 -0.00000 0.00002 0.00341 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000530 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-2.336178D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4679 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4684 -DE/DX = 0.0 ! ! R3 R(1,15) 1.1161 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5514 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3631 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0811 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4128 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5024 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4026 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0838 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3633 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0806 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0815 -DE/DX = 0.0 ! ! R14 R(10,11) 1.2051 -DE/DX = 0.0 ! ! R15 R(10,12) 1.333 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9723 -DE/DX = 0.0 ! ! R17 R(16,17) 1.211 -DE/DX = 0.0 ! ! R18 R(16,18) 1.2112 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0994 -DE/DX = 0.0 ! ! A2 A(2,1,15) 102.9149 -DE/DX = 0.0 ! ! A3 A(2,1,16) 113.9666 -DE/DX = 0.0 ! ! A4 A(6,1,15) 103.2421 -DE/DX = 0.0 ! ! A5 A(6,1,16) 114.1516 -DE/DX = 0.0 ! ! A6 A(15,1,16) 101.4579 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.3956 -DE/DX = 0.0 ! ! A8 A(1,2,14) 118.4029 -DE/DX = 0.0 ! ! A9 A(3,2,14) 122.1047 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.4727 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.5205 -DE/DX = 0.0 ! ! A12 A(4,3,10) 117.9673 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.8841 -DE/DX = 0.0 ! ! A14 A(3,4,9) 117.5795 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.5123 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5467 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.8309 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.5817 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.5283 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.1697 -DE/DX = 0.0 ! ! A21 A(5,6,7) 122.2068 -DE/DX = 0.0 ! ! A22 A(3,10,11) 122.5905 -DE/DX = 0.0 ! ! A23 A(3,10,12) 112.1873 -DE/DX = 0.0 ! ! A24 A(11,10,12) 125.2222 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.094 -DE/DX = 0.0 ! ! A26 A(1,16,17) 116.3112 -DE/DX = 0.0 ! ! A27 A(1,16,18) 116.4193 -DE/DX = 0.0 ! ! A28 A(17,16,18) 127.2458 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -11.7505 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 171.7506 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 101.1323 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) -75.3667 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -149.9042 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 33.5969 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 11.7195 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -171.7482 -DE/DX = 0.0 ! ! D9 D(15,1,6,5) -100.9825 -DE/DX = 0.0 ! ! D10 D(15,1,6,7) 75.5499 -DE/DX = 0.0 ! ! D11 D(16,1,6,5) 149.7991 -DE/DX = 0.0 ! ! D12 D(16,1,6,7) -33.6686 -DE/DX = 0.0 ! ! D13 D(2,1,16,17) 161.7318 -DE/DX = 0.0 ! ! D14 D(2,1,16,18) -19.9085 -DE/DX = 0.0 ! ! D15 D(6,1,16,17) 21.8942 -DE/DX = 0.0 ! ! D16 D(6,1,16,18) -159.746 -DE/DX = 0.0 ! ! D17 D(15,1,16,17) -88.4116 -DE/DX = 0.0 ! ! D18 D(15,1,16,18) 89.9481 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 6.1725 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -176.1625 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) -177.4632 -DE/DX = 0.0 ! ! D22 D(14,2,3,10) 0.2018 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.2859 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) 177.9165 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -178.0567 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) 0.1457 -DE/DX = 0.0 ! ! D27 D(2,3,10,11) -178.387 -DE/DX = 0.0 ! ! D28 D(2,3,10,12) 1.6946 -DE/DX = 0.0 ! ! D29 D(4,3,10,11) -0.6886 -DE/DX = 0.0 ! ! D30 D(4,3,10,12) 179.393 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 0.2383 -DE/DX = 0.0 ! ! D32 D(3,4,5,8) 177.9314 -DE/DX = 0.0 ! ! D33 D(9,4,5,6) -177.9308 -DE/DX = 0.0 ! ! D34 D(9,4,5,8) -0.2377 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -6.0879 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 177.5251 -DE/DX = 0.0 ! ! D37 D(8,5,6,1) 176.2367 -DE/DX = 0.0 ! ! D38 D(8,5,6,7) -0.1503 -DE/DX = 0.0 ! ! D39 D(3,10,12,13) -179.8899 -DE/DX = 0.0 ! ! D40 D(11,10,12,13) 0.1943 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000549 0.046190 0.006957 2 6 0 0.000867 0.054315 1.474844 3 6 0 1.187657 0.010367 2.143900 4 6 0 2.397671 0.090118 1.418967 5 6 0 2.442137 0.208448 0.022058 6 6 0 1.278103 0.255048 -0.686086 7 1 0 1.261298 0.385072 -1.759645 8 1 0 3.394923 0.299388 -0.479665 9 1 0 3.322400 0.087050 1.984219 10 6 0 1.267809 -0.069403 3.642086 11 8 0 2.316122 -0.079777 4.236404 12 8 0 0.062387 -0.127170 4.208337 13 1 0 0.166525 -0.175637 5.173874 14 1 0 -0.949732 0.037222 1.989375 15 1 0 -0.252207 -1.013305 -0.236585 16 7 0 -1.196582 0.802189 -0.627152 17 8 0 -1.075124 1.121528 -1.788934 18 8 0 -2.159918 0.980038 0.085117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467909 0.000000 3 C 2.444797 1.363098 0.000000 4 C 2.782426 2.397723 1.412807 0.000000 5 C 2.447020 2.845020 2.472886 1.402616 0.000000 6 C 1.468358 2.518183 2.841983 2.389954 1.363310 7 H 2.196636 3.487119 3.922179 3.388497 2.144771 8 H 3.438413 3.924256 3.440734 2.154787 1.080648 9 H 3.865996 3.360523 2.142080 1.083809 2.153990 10 C 3.851424 2.513441 1.502448 2.498859 3.815868 11 O 4.823480 3.606189 2.379103 2.823733 4.226070 12 O 4.205409 2.740201 2.355217 3.644359 4.827087 13 H 5.174338 3.709871 3.202819 4.375839 5.645098 14 H 2.198430 1.081052 2.143135 3.396067 3.924847 15 H 1.116122 2.032941 2.964426 3.313646 2.969691 16 N 1.551371 2.532111 3.740362 4.196701 3.743564 17 O 2.353434 3.598464 4.671406 4.838878 4.060115 18 O 2.354953 2.730805 4.047852 4.831432 4.666716 6 7 8 9 10 6 C 0.000000 7 H 1.081534 0.000000 8 H 2.127323 2.489588 0.000000 9 H 3.367180 4.284095 2.474080 0.000000 10 C 4.340328 5.420819 4.652898 2.644683 0.000000 11 O 5.041875 6.105845 4.852720 2.472401 1.205107 12 O 5.057611 6.108730 5.767591 3.952249 1.333048 13 H 5.979985 7.041775 6.527688 4.494714 1.889573 14 H 3.488379 4.366326 5.004090 4.272426 2.767726 15 H 2.037798 2.562394 3.883788 4.349778 4.271474 16 N 2.535134 2.738193 4.621307 5.268005 5.005925 17 O 2.739478 2.449917 4.729844 5.886004 6.033542 18 O 3.597271 3.932156 5.624814 5.870250 5.050016 11 12 13 14 15 11 O 0.000000 12 O 2.254407 0.000000 13 H 2.347084 0.972345 0.000000 14 H 3.965934 2.444422 3.381179 0.000000 15 H 5.241700 4.543295 5.490909 2.558329 0.000000 16 N 6.063920 5.082387 6.038717 2.737211 2.083364 17 O 7.017719 6.230604 7.190620 3.932818 2.764868 18 O 6.196073 4.813054 5.713437 2.445332 2.777818 16 17 18 16 N 0.000000 17 O 1.210977 0.000000 18 O 1.211188 2.169992 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 1.231950 0.128166 0.431137 2 6 0 -0.056234 -0.551855 0.249721 3 6 0 -1.183587 0.190308 0.059183 4 6 0 -1.076502 1.590968 -0.091506 5 6 0 0.150087 2.269928 -0.048797 6 6 0 1.302004 1.565824 0.140779 7 1 0 2.273980 2.040143 0.141776 8 1 0 0.178349 3.339097 -0.203319 9 1 0 -1.988372 2.146984 -0.275849 10 6 0 -2.548688 -0.427749 -0.049699 11 8 0 -3.542736 0.224524 -0.246400 12 8 0 -2.514825 -1.752213 0.097493 13 1 0 -3.417652 -2.104311 0.017581 14 1 0 -0.084554 -1.629569 0.329749 15 1 0 1.384633 0.082711 1.535831 16 7 0 2.450612 -0.683165 -0.082047 17 8 0 3.469260 -0.057399 -0.275023 18 8 0 2.286446 -1.875719 -0.215614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8238777 0.6002821 0.4591740 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21737 -19.21734 -19.20915 -19.15667 -14.61104 Alpha occ. eigenvalues -- -10.35472 -10.31449 -10.29272 -10.29152 -10.28812 Alpha occ. eigenvalues -- -10.26912 -10.25281 -1.29600 -1.15412 -1.12720 Alpha occ. eigenvalues -- -1.06730 -0.96274 -0.87592 -0.85336 -0.75858 Alpha occ. eigenvalues -- -0.72821 -0.68456 -0.65403 -0.61790 -0.60761 Alpha occ. eigenvalues -- -0.58213 -0.57701 -0.56020 -0.54162 -0.52855 Alpha occ. eigenvalues -- -0.51980 -0.50384 -0.49399 -0.46190 -0.44088 Alpha occ. eigenvalues -- -0.43334 -0.40989 -0.37487 -0.36846 -0.36354 Alpha occ. eigenvalues -- -0.36092 -0.34445 -0.33059 Alpha virt. eigenvalues -- -0.19241 -0.12059 -0.10996 -0.03415 -0.01343 Alpha virt. eigenvalues -- 0.00583 0.01720 0.02523 0.03367 0.03726 Alpha virt. eigenvalues -- 0.04565 0.04597 0.06038 0.06617 0.07241 Alpha virt. eigenvalues -- 0.07325 0.07987 0.09211 0.11134 0.11324 Alpha virt. eigenvalues -- 0.11597 0.12021 0.12105 0.12567 0.13585 Alpha virt. eigenvalues -- 0.14553 0.14897 0.15314 0.15655 0.16253 Alpha virt. eigenvalues -- 0.16717 0.17129 0.17690 0.17827 0.18180 Alpha virt. eigenvalues -- 0.18661 0.18899 0.20388 0.20861 0.21409 Alpha virt. eigenvalues -- 0.21945 0.22881 0.23377 0.23836 0.23922 Alpha virt. eigenvalues -- 0.24119 0.24579 0.25207 0.26681 0.26995 Alpha virt. eigenvalues -- 0.27476 0.27930 0.28781 0.29055 0.29696 Alpha virt. eigenvalues -- 0.30358 0.30772 0.31780 0.32605 0.33801 Alpha virt. eigenvalues -- 0.34430 0.36113 0.37118 0.37769 0.38823 Alpha virt. eigenvalues -- 0.39445 0.40716 0.42734 0.43149 0.43473 Alpha virt. eigenvalues -- 0.45256 0.46405 0.47446 0.48089 0.49007 Alpha virt. eigenvalues -- 0.49861 0.51680 0.52303 0.52887 0.53100 Alpha virt. eigenvalues -- 0.54243 0.55426 0.57091 0.57342 0.57759 Alpha virt. eigenvalues -- 0.59446 0.60115 0.61707 0.62303 0.63249 Alpha virt. eigenvalues -- 0.63589 0.64923 0.65580 0.66793 0.67814 Alpha virt. eigenvalues -- 0.69144 0.70258 0.72639 0.73856 0.75579 Alpha virt. eigenvalues -- 0.75832 0.77950 0.78414 0.80190 0.82130 Alpha virt. eigenvalues -- 0.82277 0.83341 0.84671 0.85248 0.88231 Alpha virt. eigenvalues -- 0.90455 0.92821 0.93202 0.95551 0.96837 Alpha virt. eigenvalues -- 0.99961 1.01089 1.01906 1.02864 1.03090 Alpha virt. eigenvalues -- 1.04609 1.05148 1.05929 1.07729 1.08231 Alpha virt. eigenvalues -- 1.09252 1.10490 1.11183 1.11721 1.12866 Alpha virt. eigenvalues -- 1.14339 1.15575 1.16043 1.17183 1.17738 Alpha virt. eigenvalues -- 1.21134 1.22471 1.22897 1.24156 1.25712 Alpha virt. eigenvalues -- 1.25826 1.28281 1.28383 1.30207 1.31198 Alpha virt. eigenvalues -- 1.32861 1.35627 1.39229 1.39728 1.41091 Alpha virt. eigenvalues -- 1.44034 1.45568 1.47489 1.50711 1.51704 Alpha virt. eigenvalues -- 1.52263 1.54802 1.56230 1.57601 1.58545 Alpha virt. eigenvalues -- 1.60316 1.61957 1.65131 1.66770 1.67293 Alpha virt. eigenvalues -- 1.69964 1.70636 1.73821 1.77139 1.78022 Alpha virt. eigenvalues -- 1.79487 1.82811 1.83474 1.84940 1.88126 Alpha virt. eigenvalues -- 1.90389 1.90779 1.98674 1.99202 2.02022 Alpha virt. eigenvalues -- 2.04780 2.06556 2.13388 2.15819 2.18135 Alpha virt. eigenvalues -- 2.22735 2.25713 2.27557 2.30722 2.32343 Alpha virt. eigenvalues -- 2.37604 2.46757 2.48030 2.50701 2.51652 Alpha virt. eigenvalues -- 2.54164 2.54555 2.56829 2.57750 2.62783 Alpha virt. eigenvalues -- 2.66208 2.68358 2.69239 2.71098 2.72392 Alpha virt. eigenvalues -- 2.73872 2.74542 2.77364 2.79491 2.82686 Alpha virt. eigenvalues -- 2.86695 2.90106 2.92043 2.97175 2.98388 Alpha virt. eigenvalues -- 3.03758 3.08132 3.10123 3.10613 3.12910 Alpha virt. eigenvalues -- 3.15374 3.18146 3.23108 3.23564 3.24775 Alpha virt. eigenvalues -- 3.30811 3.31705 3.33087 3.37321 3.38280 Alpha virt. eigenvalues -- 3.39413 3.40616 3.41490 3.44367 3.45997 Alpha virt. eigenvalues -- 3.48035 3.50696 3.52133 3.52396 3.54883 Alpha virt. eigenvalues -- 3.57519 3.58698 3.62047 3.62568 3.65865 Alpha virt. eigenvalues -- 3.67180 3.69620 3.71276 3.72662 3.75756 Alpha virt. eigenvalues -- 3.77724 3.81664 3.82643 3.85020 3.89222 Alpha virt. eigenvalues -- 3.94415 3.98432 4.03138 4.04382 4.09191 Alpha virt. eigenvalues -- 4.22464 4.35827 4.44840 4.48826 4.55171 Alpha virt. eigenvalues -- 4.67797 4.73115 4.80268 4.82458 4.92623 Alpha virt. eigenvalues -- 4.93763 4.96667 4.99637 5.00289 5.01589 Alpha virt. eigenvalues -- 5.06874 5.09453 5.22588 5.28806 5.37723 Alpha virt. eigenvalues -- 5.50601 5.85591 5.91467 6.11149 6.28846 Alpha virt. eigenvalues -- 6.67949 6.70850 6.72049 6.75892 6.77363 Alpha virt. eigenvalues -- 6.78093 6.84021 6.88757 6.92572 6.93170 Alpha virt. eigenvalues -- 6.98490 6.98614 7.05029 7.11871 7.15327 Alpha virt. eigenvalues -- 7.20386 7.21133 7.22280 7.29018 7.33718 Alpha virt. eigenvalues -- 23.64229 23.84839 23.90346 23.92341 23.99077 Alpha virt. eigenvalues -- 24.11780 24.19620 35.48482 49.89053 49.90401 Alpha virt. eigenvalues -- 49.97166 50.01612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.681347 -4.199105 0.518600 -0.237491 0.786517 -1.374109 2 C -4.199105 13.052714 -2.107842 -1.465268 -0.510473 -0.062695 3 C 0.518600 -2.107842 7.971188 0.254143 0.223002 -0.396884 4 C -0.237491 -1.465268 0.254143 7.795779 -0.597224 0.067618 5 C 0.786517 -0.510473 0.223002 -0.597224 6.770058 -0.583716 6 C -1.374109 -0.062695 -0.396884 0.067618 -0.583716 7.282356 7 H -0.021853 0.001989 -0.002402 0.006757 -0.040791 0.418684 8 H 0.013555 -0.000746 0.024819 -0.072888 0.438407 -0.050228 9 H -0.003758 -0.014890 -0.080485 0.457674 -0.035552 0.021531 10 C -0.944333 0.969462 -0.985888 0.040165 -0.253546 0.298683 11 O 0.038991 -0.013520 -0.011111 -0.083215 0.100996 -0.013659 12 O 0.075183 -0.147948 0.202141 0.024377 -0.005817 -0.005903 13 H -0.011362 -0.002100 -0.056219 0.009018 0.004282 0.000242 14 H 0.012117 0.427008 -0.058926 -0.013391 0.000082 -0.001193 15 H 0.378518 -0.025240 -0.012454 -0.011009 0.001788 -0.026827 16 N -0.236291 0.277753 -0.134431 0.015985 -0.113771 0.147261 17 O -0.113869 -0.104202 0.002126 0.010321 0.127093 0.051672 18 O -0.196868 0.034643 0.162806 0.009063 -0.007201 -0.016955 7 8 9 10 11 12 1 C -0.021853 0.013555 -0.003758 -0.944333 0.038991 0.075183 2 C 0.001989 -0.000746 -0.014890 0.969462 -0.013520 -0.147948 3 C -0.002402 0.024819 -0.080485 -0.985888 -0.011111 0.202141 4 C 0.006757 -0.072888 0.457674 0.040165 -0.083215 0.024377 5 C -0.040791 0.438407 -0.035552 -0.253546 0.100996 -0.005817 6 C 0.418684 -0.050228 0.021531 0.298683 -0.013659 -0.005903 7 H 0.450024 -0.004244 -0.000152 0.000297 0.000002 -0.000004 8 H -0.004244 0.484866 -0.003746 0.002171 -0.000017 0.000021 9 H -0.000152 -0.003746 0.457227 -0.003030 0.007982 0.000372 10 C 0.000297 0.002171 -0.003030 5.748559 0.295483 0.129876 11 O 0.000002 -0.000017 0.007982 0.295483 8.232586 -0.065483 12 O -0.000004 0.000021 0.000372 0.129876 -0.065483 7.943695 13 H 0.000000 -0.000000 -0.000048 0.051654 0.009713 0.258520 14 H -0.000130 0.000038 -0.000104 -0.013140 0.000014 0.010798 15 H 0.000244 -0.000193 0.000016 0.001978 0.000006 -0.000074 16 N -0.011229 0.000070 0.000133 0.032716 -0.000256 0.000555 17 O 0.003223 0.000043 -0.000012 -0.002131 0.000002 -0.000008 18 O -0.000309 0.000018 0.000002 -0.004556 0.000033 -0.000928 13 14 15 16 17 18 1 C -0.011362 0.012117 0.378518 -0.236291 -0.113869 -0.196868 2 C -0.002100 0.427008 -0.025240 0.277753 -0.104202 0.034643 3 C -0.056219 -0.058926 -0.012454 -0.134431 0.002126 0.162806 4 C 0.009018 -0.013391 -0.011009 0.015985 0.010321 0.009063 5 C 0.004282 0.000082 0.001788 -0.113771 0.127093 -0.007201 6 C 0.000242 -0.001193 -0.026827 0.147261 0.051672 -0.016955 7 H 0.000000 -0.000130 0.000244 -0.011229 0.003223 -0.000309 8 H -0.000000 0.000038 -0.000193 0.000070 0.000043 0.000018 9 H -0.000048 -0.000104 0.000016 0.000133 -0.000012 0.000002 10 C 0.051654 -0.013140 0.001978 0.032716 -0.002131 -0.004556 11 O 0.009713 0.000014 0.000006 -0.000256 0.000002 0.000033 12 O 0.258520 0.010798 -0.000074 0.000555 -0.000008 -0.000928 13 H 0.379004 -0.000529 -0.000000 -0.000098 0.000002 -0.000011 14 H -0.000529 0.436412 -0.000239 -0.011039 -0.000197 0.005523 15 H -0.000000 -0.000239 0.401279 0.005539 -0.005200 -0.003432 16 N -0.000098 -0.011039 0.005539 5.818041 0.476738 0.451288 17 O 0.000002 -0.000197 -0.005200 0.476738 7.773605 -0.046828 18 O -0.000011 0.005523 -0.003432 0.451288 -0.046828 7.806996 Mulliken charges: 1 1 C -0.165792 2 C -0.109542 3 C 0.487816 4 C -0.210416 5 C -0.304136 6 C 0.244121 7 H 0.199894 8 H 0.168054 9 H 0.196840 10 C 0.635580 11 O -0.498547 12 O -0.419373 13 H 0.357932 14 H 0.206893 15 H 0.295300 16 N 0.281038 17 O -0.172378 18 O -0.193286 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.129508 2 C 0.097351 3 C 0.487816 4 C -0.013576 5 C -0.136081 6 C 0.444015 10 C 0.635580 11 O -0.498547 12 O -0.061441 16 N 0.281038 17 O -0.172378 18 O -0.193286 Electronic spatial extent (au): = 2206.3767 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6135 Y= 4.3679 Z= 2.4596 Tot= 5.0502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.9765 YY= -47.7937 ZZ= -61.9943 XY= 13.1489 XZ= 3.5893 YZ= -1.2133 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0550 YY= 11.1278 ZZ= -3.0728 XY= 13.1489 XZ= 3.5893 YZ= -1.2133 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.8093 YYY= 27.5763 ZZZ= 3.1997 XYY= -22.8460 XXY= -22.3131 XXZ= 14.6574 XZZ= 6.3049 YZZ= -5.1354 YYZ= -1.7657 XYZ= -1.4877 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2052.6482 YYYY= -563.0013 ZZZZ= -75.5180 XXXY= 189.9015 XXXZ= 5.7673 YYYX= 66.2822 YYYZ= -11.9185 ZZZX= 5.1249 ZZZY= 0.6435 XXYY= -341.7147 XXZZ= -317.3920 YYZZ= -134.4466 XXYZ= -2.3758 YYXZ= 7.0413 ZZXY= -0.9318 N-N= 6.724918323515D+02 E-N=-2.794101311297D+03 KE= 6.235521842764D+02 B after Tr= 0.008617 0.020219 0.004623 Rot= 0.999997 -0.000325 -0.000222 0.002282 Ang= -0.27 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 H,12,B12,10,A11,3,D10,0 H,2,B13,1,A12,6,D11,0 H,1,B14,2,A13,3,D12,0 N,1,B15,2,A14,3,D13,0 O,16,B16,1,A15,2,D14,0 O,16,B17,1,A16,2,D15,0 Variables: B1=1.46790901 B2=1.36309813 B3=1.41280702 B4=1.40261613 B5=1.46835795 B6=1.08153448 B7=1.08064751 B8=1.08380928 B9=1.50244759 B10=1.20510664 B11=1.3330481 B12=0.97234535 B13=1.08105197 B14=1.116122 B15=1.55137134 B16=1.2109774 B17=1.21118752 A1=119.39564247 A2=119.4726542 A3=122.88407018 A4=118.09937083 A5=118.16974407 A6=120.58174474 A7=119.51227211 A8=117.96727204 A9=122.59051271 A10=112.18725277 A11=109.09401165 A12=118.40289484 A13=102.91493858 A14=113.96664249 A15=116.31118842 A16=116.41930664 D1=6.17254981 D2=-0.28585251 D3=-11.75052508 D4=-171.74819802 D5=176.23671899 D6=-177.93077602 D7=-178.05668535 D8=-0.68861675 D9=179.39298651 D10=-179.88986251 D11=171.75056048 D12=101.13225111 D13=-149.90422461 D14=161.73179069 D15=-19.90846046 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C7H6N1O4(1+)\ESSELMAN\2 4-May-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) \\C7H6O4N(+1) meta arenium nitration of benzoic acid 2 (H2O)\\1,1\C,0. 0005492479,0.0461897405,0.0069574749\C,0.0008673042,0.054315043,1.4748 439628\C,1.1876567152,0.010367206,2.1439000189\C,2.3976712651,0.090117 7943,1.4189666999\C,2.4421365677,0.208448111,0.0220584016\C,1.27810323 34,0.2550480402,-0.6860858775\H,1.2612976155,0.3850715341,-1.759644580 3\H,3.3949231905,0.2993884743,-0.4796651641\H,3.3223999637,0.087049713 9,1.9842188318\C,1.2678085309,-0.0694029236,3.642085981\O,2.3161215863 ,-0.0797774915,4.2364041735\O,0.0623872615,-0.1271697139,4.2083366319\ H,0.1665246983,-0.1756369836,5.1738736826\H,-0.9497320016,0.0372223001 ,1.9893749739\H,-0.2522071854,-1.0133052432,-0.236584901\N,-1.19658188 91,0.8021893318,-0.6271518889\O,-1.0751241277,1.1215282139,-1.78893369 19\O,-2.1599183997,0.9800384294,0.0851174934\\Version=ES64L-G16RevC.01 \State=1-A\HF=-625.8771898\RMSD=6.409e-09\RMSF=1.078e-05\Dipole=1.5014 589,-1.0981684,-0.698134\Quadrupole=-2.0115613,-3.5188919,5.5304532,3. 2928659,-10.8571618,2.4575156\PG=C01 [X(C7H6N1O4)]\\@ The archive entry for this job was punched. EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 2 hours 3 minutes 9.0 seconds. Elapsed time: 0 days 0 hours 7 minutes 49.5 seconds. File lengths (MBytes): RWF= 127 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 07:49:47 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262262/Gau-9643.chk" ---------------------------------------------------------- C7H6O4N(+1) meta arenium nitration of benzoic acid 2 (H2O) ---------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0005492479,0.0461897405,0.0069574749 C,0,0.0008673042,0.054315043,1.4748439628 C,0,1.1876567152,0.010367206,2.1439000189 C,0,2.3976712651,0.0901177943,1.4189666999 C,0,2.4421365677,0.208448111,0.0220584016 C,0,1.2781032334,0.2550480402,-0.6860858775 H,0,1.2612976155,0.3850715341,-1.7596445803 H,0,3.3949231905,0.2993884743,-0.4796651641 H,0,3.3223999637,0.0870497139,1.9842188318 C,0,1.2678085309,-0.0694029236,3.642085981 O,0,2.3161215863,-0.0797774915,4.2364041735 O,0,0.0623872615,-0.1271697139,4.2083366319 H,0,0.1665246983,-0.1756369836,5.1738736826 H,0,-0.9497320016,0.0372223001,1.9893749739 H,0,-0.2522071854,-1.0133052432,-0.236584901 N,0,-1.1965818891,0.8021893318,-0.6271518889 O,0,-1.0751241277,1.1215282139,-1.7889336919 O,0,-2.1599183997,0.9800384294,0.0851174934 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4679 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4684 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.1161 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.5514 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3631 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0811 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4128 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5024 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4026 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0838 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3633 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0806 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0815 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.2051 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.333 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.9723 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.211 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.2112 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0994 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 102.9149 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 113.9666 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 103.2421 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 114.1516 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 101.4579 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.3956 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 118.4029 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 122.1047 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.4727 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.5205 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 117.9673 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.8841 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 117.5795 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 119.5123 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.5467 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 119.8309 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 120.5817 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.5283 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 118.1697 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 122.2068 calculate D2E/DX2 analytically ! ! A22 A(3,10,11) 122.5905 calculate D2E/DX2 analytically ! ! A23 A(3,10,12) 112.1873 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 125.2222 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 109.094 calculate D2E/DX2 analytically ! ! A26 A(1,16,17) 116.3112 calculate D2E/DX2 analytically ! ! A27 A(1,16,18) 116.4193 calculate D2E/DX2 analytically ! ! A28 A(17,16,18) 127.2458 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -11.7505 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 171.7506 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 101.1323 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,14) -75.3667 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) -149.9042 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,14) 33.5969 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 11.7195 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -171.7482 calculate D2E/DX2 analytically ! ! D9 D(15,1,6,5) -100.9825 calculate D2E/DX2 analytically ! ! D10 D(15,1,6,7) 75.5499 calculate D2E/DX2 analytically ! ! D11 D(16,1,6,5) 149.7991 calculate D2E/DX2 analytically ! ! D12 D(16,1,6,7) -33.6686 calculate D2E/DX2 analytically ! ! D13 D(2,1,16,17) 161.7318 calculate D2E/DX2 analytically ! ! D14 D(2,1,16,18) -19.9085 calculate D2E/DX2 analytically ! ! D15 D(6,1,16,17) 21.8942 calculate D2E/DX2 analytically ! ! D16 D(6,1,16,18) -159.746 calculate D2E/DX2 analytically ! ! D17 D(15,1,16,17) -88.4116 calculate D2E/DX2 analytically ! ! D18 D(15,1,16,18) 89.9481 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 6.1725 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) -176.1625 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,4) -177.4632 calculate D2E/DX2 analytically ! ! D22 D(14,2,3,10) 0.2018 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.2859 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) 177.9165 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -178.0567 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,9) 0.1457 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,11) -178.387 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,12) 1.6946 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,11) -0.6886 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,12) 179.393 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 0.2383 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,8) 177.9314 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,6) -177.9308 calculate D2E/DX2 analytically ! ! D34 D(9,4,5,8) -0.2377 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -6.0879 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) 177.5251 calculate D2E/DX2 analytically ! ! D37 D(8,5,6,1) 176.2367 calculate D2E/DX2 analytically ! ! D38 D(8,5,6,7) -0.1503 calculate D2E/DX2 analytically ! ! D39 D(3,10,12,13) -179.8899 calculate D2E/DX2 analytically ! ! D40 D(11,10,12,13) 0.1943 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 0.000549 0.046190 0.006957 2 6 0 0.000867 0.054315 1.474844 3 6 0 1.187657 0.010367 2.143900 4 6 0 2.397671 0.090118 1.418967 5 6 0 2.442137 0.208448 0.022058 6 6 0 1.278103 0.255048 -0.686086 7 1 0 1.261298 0.385072 -1.759645 8 1 0 3.394923 0.299388 -0.479665 9 1 0 3.322400 0.087050 1.984219 10 6 0 1.267809 -0.069403 3.642086 11 8 0 2.316122 -0.079777 4.236404 12 8 0 0.062387 -0.127170 4.208337 13 1 0 0.166525 -0.175637 5.173874 14 1 0 -0.949732 0.037222 1.989375 15 1 0 -0.252207 -1.013305 -0.236585 16 7 0 -1.196582 0.802189 -0.627152 17 8 0 -1.075124 1.121528 -1.788934 18 8 0 -2.159918 0.980038 0.085117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467909 0.000000 3 C 2.444797 1.363098 0.000000 4 C 2.782426 2.397723 1.412807 0.000000 5 C 2.447020 2.845020 2.472886 1.402616 0.000000 6 C 1.468358 2.518183 2.841983 2.389954 1.363310 7 H 2.196636 3.487119 3.922179 3.388497 2.144771 8 H 3.438413 3.924256 3.440734 2.154787 1.080648 9 H 3.865996 3.360523 2.142080 1.083809 2.153990 10 C 3.851424 2.513441 1.502448 2.498859 3.815868 11 O 4.823480 3.606189 2.379103 2.823733 4.226070 12 O 4.205409 2.740201 2.355217 3.644359 4.827087 13 H 5.174338 3.709871 3.202819 4.375839 5.645098 14 H 2.198430 1.081052 2.143135 3.396067 3.924847 15 H 1.116122 2.032941 2.964426 3.313646 2.969691 16 N 1.551371 2.532111 3.740362 4.196701 3.743564 17 O 2.353434 3.598464 4.671406 4.838878 4.060115 18 O 2.354953 2.730805 4.047852 4.831432 4.666716 6 7 8 9 10 6 C 0.000000 7 H 1.081534 0.000000 8 H 2.127323 2.489588 0.000000 9 H 3.367180 4.284095 2.474080 0.000000 10 C 4.340328 5.420819 4.652898 2.644683 0.000000 11 O 5.041875 6.105845 4.852720 2.472401 1.205107 12 O 5.057611 6.108730 5.767591 3.952249 1.333048 13 H 5.979985 7.041775 6.527688 4.494714 1.889573 14 H 3.488379 4.366326 5.004090 4.272426 2.767726 15 H 2.037798 2.562394 3.883788 4.349778 4.271474 16 N 2.535134 2.738193 4.621307 5.268005 5.005925 17 O 2.739478 2.449917 4.729844 5.886004 6.033542 18 O 3.597271 3.932156 5.624814 5.870250 5.050016 11 12 13 14 15 11 O 0.000000 12 O 2.254407 0.000000 13 H 2.347084 0.972345 0.000000 14 H 3.965934 2.444422 3.381179 0.000000 15 H 5.241700 4.543295 5.490909 2.558329 0.000000 16 N 6.063920 5.082387 6.038717 2.737211 2.083364 17 O 7.017719 6.230604 7.190620 3.932818 2.764868 18 O 6.196073 4.813054 5.713437 2.445332 2.777818 16 17 18 16 N 0.000000 17 O 1.210977 0.000000 18 O 1.211188 2.169992 0.000000 Stoichiometry C7H6NO4(1+) Framework group C1[X(C7H6NO4)] Deg. of freedom 48 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 1.231950 0.128166 0.431137 2 6 0 -0.056234 -0.551855 0.249721 3 6 0 -1.183587 0.190308 0.059183 4 6 0 -1.076502 1.590968 -0.091506 5 6 0 0.150087 2.269928 -0.048797 6 6 0 1.302004 1.565824 0.140779 7 1 0 2.273980 2.040143 0.141776 8 1 0 0.178349 3.339097 -0.203319 9 1 0 -1.988372 2.146984 -0.275849 10 6 0 -2.548688 -0.427749 -0.049699 11 8 0 -3.542736 0.224524 -0.246400 12 8 0 -2.514825 -1.752213 0.097493 13 1 0 -3.417652 -2.104311 0.017581 14 1 0 -0.084554 -1.629569 0.329749 15 1 0 1.384633 0.082711 1.535831 16 7 0 2.450612 -0.683165 -0.082047 17 8 0 3.469260 -0.057399 -0.275023 18 8 0 2.286446 -1.875719 -0.215614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8238777 0.6002821 0.4591740 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 552 primitive gaussians, 384 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 672.4918323515 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.231950 0.128166 0.431137 2 C 2 1.9255 1.100 -0.056234 -0.551855 0.249721 3 C 3 1.9255 1.100 -1.183587 0.190308 0.059183 4 C 4 1.9255 1.100 -1.076502 1.590968 -0.091506 5 C 5 1.9255 1.100 0.150087 2.269928 -0.048797 6 C 6 1.9255 1.100 1.302004 1.565824 0.140779 7 H 7 1.4430 1.100 2.273980 2.040143 0.141776 8 H 8 1.4430 1.100 0.178349 3.339097 -0.203319 9 H 9 1.4430 1.100 -1.988372 2.146984 -0.275849 10 C 10 1.9255 1.100 -2.548688 -0.427749 -0.049699 11 O 11 1.7500 1.100 -3.542736 0.224524 -0.246400 12 O 12 1.7500 1.100 -2.514825 -1.752213 0.097493 13 H 13 1.4430 1.100 -3.417652 -2.104311 0.017581 14 H 14 1.4430 1.100 -0.084554 -1.629569 0.329749 15 H 15 1.4430 1.100 1.384633 0.082711 1.535831 16 N 16 1.8300 1.100 2.450612 -0.683165 -0.082047 17 O 17 1.7500 1.100 3.469260 -0.057399 -0.275023 18 O 18 1.7500 1.100 2.286446 -1.875719 -0.215614 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 1.89D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262262/Gau-9643.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= 7863483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1526. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1529 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1526. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1037 761. Error on total polarization charges = 0.00881 SCF Done: E(RB3LYP) = -625.877189776 A.U. after 1 cycles NFock= 1 Conv=0.75D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 360 NBasis= 360 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 360 NOA= 43 NOB= 43 NVA= 317 NVB= 317 **** Warning!!: The largest alpha MO coefficient is 0.16096045D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=2139776441. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 2.39D-14 1.75D-09 XBig12= 1.82D+02 6.33D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.39D-14 1.75D-09 XBig12= 7.36D+01 2.93D+00. 54 vectors produced by pass 2 Test12= 2.39D-14 1.75D-09 XBig12= 1.03D+00 1.21D-01. 54 vectors produced by pass 3 Test12= 2.39D-14 1.75D-09 XBig12= 6.50D-03 9.27D-03. 54 vectors produced by pass 4 Test12= 2.39D-14 1.75D-09 XBig12= 2.37D-05 5.54D-04. 54 vectors produced by pass 5 Test12= 2.39D-14 1.75D-09 XBig12= 4.38D-08 1.50D-05. 22 vectors produced by pass 6 Test12= 2.39D-14 1.75D-09 XBig12= 6.03D-11 5.51D-07. 3 vectors produced by pass 7 Test12= 2.39D-14 1.75D-09 XBig12= 7.55D-14 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 349 with 57 vectors. Isotropic polarizability for W= 0.000000 134.97 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21737 -19.21734 -19.20915 -19.15667 -14.61104 Alpha occ. eigenvalues -- -10.35472 -10.31449 -10.29272 -10.29152 -10.28812 Alpha occ. eigenvalues -- -10.26912 -10.25281 -1.29600 -1.15412 -1.12720 Alpha occ. eigenvalues -- -1.06730 -0.96274 -0.87592 -0.85336 -0.75858 Alpha occ. eigenvalues -- -0.72821 -0.68456 -0.65403 -0.61790 -0.60761 Alpha occ. eigenvalues -- -0.58213 -0.57701 -0.56020 -0.54162 -0.52855 Alpha occ. eigenvalues -- -0.51980 -0.50384 -0.49399 -0.46190 -0.44088 Alpha occ. eigenvalues -- -0.43334 -0.40989 -0.37487 -0.36846 -0.36354 Alpha occ. eigenvalues -- -0.36092 -0.34445 -0.33059 Alpha virt. eigenvalues -- -0.19241 -0.12059 -0.10996 -0.03415 -0.01343 Alpha virt. eigenvalues -- 0.00583 0.01720 0.02523 0.03367 0.03726 Alpha virt. eigenvalues -- 0.04564 0.04597 0.06038 0.06617 0.07241 Alpha virt. eigenvalues -- 0.07325 0.07987 0.09211 0.11134 0.11324 Alpha virt. eigenvalues -- 0.11597 0.12021 0.12105 0.12567 0.13585 Alpha virt. eigenvalues -- 0.14553 0.14897 0.15314 0.15655 0.16253 Alpha virt. eigenvalues -- 0.16717 0.17129 0.17690 0.17827 0.18180 Alpha virt. eigenvalues -- 0.18661 0.18899 0.20388 0.20861 0.21409 Alpha virt. eigenvalues -- 0.21945 0.22881 0.23377 0.23836 0.23922 Alpha virt. eigenvalues -- 0.24119 0.24579 0.25207 0.26681 0.26995 Alpha virt. eigenvalues -- 0.27476 0.27930 0.28781 0.29055 0.29696 Alpha virt. eigenvalues -- 0.30358 0.30772 0.31780 0.32605 0.33801 Alpha virt. eigenvalues -- 0.34430 0.36113 0.37118 0.37769 0.38823 Alpha virt. eigenvalues -- 0.39445 0.40716 0.42734 0.43149 0.43473 Alpha virt. eigenvalues -- 0.45256 0.46405 0.47446 0.48089 0.49007 Alpha virt. eigenvalues -- 0.49861 0.51680 0.52303 0.52887 0.53100 Alpha virt. eigenvalues -- 0.54243 0.55426 0.57091 0.57342 0.57759 Alpha virt. eigenvalues -- 0.59446 0.60115 0.61707 0.62303 0.63249 Alpha virt. eigenvalues -- 0.63589 0.64923 0.65580 0.66793 0.67814 Alpha virt. eigenvalues -- 0.69144 0.70258 0.72639 0.73856 0.75579 Alpha virt. eigenvalues -- 0.75832 0.77950 0.78414 0.80190 0.82130 Alpha virt. eigenvalues -- 0.82277 0.83341 0.84671 0.85248 0.88231 Alpha virt. eigenvalues -- 0.90455 0.92821 0.93202 0.95551 0.96837 Alpha virt. eigenvalues -- 0.99961 1.01089 1.01906 1.02864 1.03090 Alpha virt. eigenvalues -- 1.04609 1.05148 1.05929 1.07729 1.08231 Alpha virt. eigenvalues -- 1.09252 1.10490 1.11183 1.11721 1.12866 Alpha virt. eigenvalues -- 1.14339 1.15575 1.16043 1.17183 1.17738 Alpha virt. eigenvalues -- 1.21134 1.22471 1.22897 1.24156 1.25712 Alpha virt. eigenvalues -- 1.25826 1.28281 1.28383 1.30207 1.31198 Alpha virt. eigenvalues -- 1.32861 1.35627 1.39229 1.39728 1.41091 Alpha virt. eigenvalues -- 1.44034 1.45568 1.47489 1.50711 1.51704 Alpha virt. eigenvalues -- 1.52263 1.54802 1.56230 1.57601 1.58545 Alpha virt. eigenvalues -- 1.60316 1.61957 1.65131 1.66770 1.67293 Alpha virt. eigenvalues -- 1.69964 1.70636 1.73821 1.77139 1.78022 Alpha virt. eigenvalues -- 1.79487 1.82811 1.83474 1.84940 1.88126 Alpha virt. eigenvalues -- 1.90389 1.90779 1.98674 1.99202 2.02022 Alpha virt. eigenvalues -- 2.04780 2.06556 2.13388 2.15819 2.18135 Alpha virt. eigenvalues -- 2.22735 2.25713 2.27557 2.30722 2.32343 Alpha virt. eigenvalues -- 2.37604 2.46757 2.48030 2.50701 2.51652 Alpha virt. eigenvalues -- 2.54164 2.54555 2.56829 2.57750 2.62783 Alpha virt. eigenvalues -- 2.66208 2.68358 2.69239 2.71098 2.72392 Alpha virt. eigenvalues -- 2.73872 2.74542 2.77364 2.79491 2.82686 Alpha virt. eigenvalues -- 2.86695 2.90106 2.92043 2.97175 2.98388 Alpha virt. eigenvalues -- 3.03758 3.08132 3.10123 3.10613 3.12910 Alpha virt. eigenvalues -- 3.15374 3.18146 3.23108 3.23564 3.24775 Alpha virt. eigenvalues -- 3.30811 3.31705 3.33087 3.37321 3.38280 Alpha virt. eigenvalues -- 3.39413 3.40616 3.41490 3.44367 3.45997 Alpha virt. eigenvalues -- 3.48035 3.50696 3.52133 3.52396 3.54883 Alpha virt. eigenvalues -- 3.57519 3.58698 3.62047 3.62568 3.65865 Alpha virt. eigenvalues -- 3.67180 3.69620 3.71276 3.72662 3.75756 Alpha virt. eigenvalues -- 3.77724 3.81664 3.82643 3.85020 3.89222 Alpha virt. eigenvalues -- 3.94415 3.98432 4.03138 4.04382 4.09191 Alpha virt. eigenvalues -- 4.22464 4.35827 4.44840 4.48826 4.55171 Alpha virt. eigenvalues -- 4.67797 4.73115 4.80268 4.82458 4.92623 Alpha virt. eigenvalues -- 4.93763 4.96667 4.99637 5.00289 5.01589 Alpha virt. eigenvalues -- 5.06874 5.09453 5.22588 5.28806 5.37723 Alpha virt. eigenvalues -- 5.50601 5.85591 5.91467 6.11149 6.28846 Alpha virt. eigenvalues -- 6.67949 6.70850 6.72049 6.75892 6.77363 Alpha virt. eigenvalues -- 6.78093 6.84021 6.88757 6.92572 6.93170 Alpha virt. eigenvalues -- 6.98490 6.98614 7.05029 7.11871 7.15327 Alpha virt. eigenvalues -- 7.20386 7.21133 7.22280 7.29018 7.33719 Alpha virt. eigenvalues -- 23.64229 23.84839 23.90346 23.92341 23.99077 Alpha virt. eigenvalues -- 24.11780 24.19620 35.48482 49.89053 49.90401 Alpha virt. eigenvalues -- 49.97165 50.01612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.681348 -4.199106 0.518601 -0.237490 0.786518 -1.374110 2 C -4.199106 13.052717 -2.107843 -1.465268 -0.510473 -0.062695 3 C 0.518601 -2.107843 7.971188 0.254143 0.223002 -0.396884 4 C -0.237490 -1.465268 0.254143 7.795780 -0.597224 0.067618 5 C 0.786518 -0.510473 0.223002 -0.597224 6.770058 -0.583716 6 C -1.374110 -0.062695 -0.396884 0.067618 -0.583716 7.282357 7 H -0.021853 0.001989 -0.002402 0.006757 -0.040791 0.418684 8 H 0.013555 -0.000746 0.024819 -0.072888 0.438407 -0.050228 9 H -0.003758 -0.014890 -0.080485 0.457674 -0.035552 0.021531 10 C -0.944333 0.969463 -0.985889 0.040165 -0.253546 0.298683 11 O 0.038991 -0.013520 -0.011111 -0.083215 0.100996 -0.013659 12 O 0.075183 -0.147948 0.202141 0.024377 -0.005817 -0.005903 13 H -0.011362 -0.002100 -0.056219 0.009018 0.004282 0.000242 14 H 0.012118 0.427008 -0.058926 -0.013391 0.000082 -0.001193 15 H 0.378518 -0.025240 -0.012454 -0.011009 0.001788 -0.026827 16 N -0.236291 0.277753 -0.134431 0.015985 -0.113771 0.147261 17 O -0.113869 -0.104202 0.002126 0.010321 0.127093 0.051672 18 O -0.196868 0.034643 0.162806 0.009063 -0.007201 -0.016955 7 8 9 10 11 12 1 C -0.021853 0.013555 -0.003758 -0.944333 0.038991 0.075183 2 C 0.001989 -0.000746 -0.014890 0.969463 -0.013520 -0.147948 3 C -0.002402 0.024819 -0.080485 -0.985889 -0.011111 0.202141 4 C 0.006757 -0.072888 0.457674 0.040165 -0.083215 0.024377 5 C -0.040791 0.438407 -0.035552 -0.253546 0.100996 -0.005817 6 C 0.418684 -0.050228 0.021531 0.298683 -0.013659 -0.005903 7 H 0.450024 -0.004244 -0.000152 0.000297 0.000002 -0.000004 8 H -0.004244 0.484866 -0.003746 0.002171 -0.000017 0.000021 9 H -0.000152 -0.003746 0.457227 -0.003029 0.007982 0.000372 10 C 0.000297 0.002171 -0.003029 5.748559 0.295483 0.129876 11 O 0.000002 -0.000017 0.007982 0.295483 8.232586 -0.065483 12 O -0.000004 0.000021 0.000372 0.129876 -0.065483 7.943694 13 H 0.000000 -0.000000 -0.000048 0.051654 0.009713 0.258520 14 H -0.000130 0.000038 -0.000104 -0.013140 0.000014 0.010798 15 H 0.000244 -0.000193 0.000016 0.001978 0.000006 -0.000074 16 N -0.011229 0.000070 0.000133 0.032716 -0.000256 0.000555 17 O 0.003223 0.000043 -0.000012 -0.002131 0.000002 -0.000008 18 O -0.000309 0.000018 0.000002 -0.004556 0.000033 -0.000928 13 14 15 16 17 18 1 C -0.011362 0.012118 0.378518 -0.236291 -0.113869 -0.196868 2 C -0.002100 0.427008 -0.025240 0.277753 -0.104202 0.034643 3 C -0.056219 -0.058926 -0.012454 -0.134431 0.002126 0.162806 4 C 0.009018 -0.013391 -0.011009 0.015985 0.010321 0.009063 5 C 0.004282 0.000082 0.001788 -0.113771 0.127093 -0.007201 6 C 0.000242 -0.001193 -0.026827 0.147261 0.051672 -0.016955 7 H 0.000000 -0.000130 0.000244 -0.011229 0.003223 -0.000309 8 H -0.000000 0.000038 -0.000193 0.000070 0.000043 0.000018 9 H -0.000048 -0.000104 0.000016 0.000133 -0.000012 0.000002 10 C 0.051654 -0.013140 0.001978 0.032716 -0.002131 -0.004556 11 O 0.009713 0.000014 0.000006 -0.000256 0.000002 0.000033 12 O 0.258520 0.010798 -0.000074 0.000555 -0.000008 -0.000928 13 H 0.379004 -0.000529 -0.000000 -0.000098 0.000002 -0.000011 14 H -0.000529 0.436412 -0.000239 -0.011039 -0.000197 0.005523 15 H -0.000000 -0.000239 0.401279 0.005539 -0.005200 -0.003432 16 N -0.000098 -0.011039 0.005539 5.818042 0.476738 0.451288 17 O 0.000002 -0.000197 -0.005200 0.476738 7.773605 -0.046828 18 O -0.000011 0.005523 -0.003432 0.451288 -0.046828 7.806996 Mulliken charges: 1 1 C -0.165792 2 C -0.109542 3 C 0.487817 4 C -0.210416 5 C -0.304135 6 C 0.244122 7 H 0.199894 8 H 0.168054 9 H 0.196840 10 C 0.635580 11 O -0.498548 12 O -0.419373 13 H 0.357932 14 H 0.206893 15 H 0.295300 16 N 0.281037 17 O -0.172377 18 O -0.193286 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.129509 2 C 0.097351 3 C 0.487817 4 C -0.013576 5 C -0.136081 6 C 0.444015 10 C 0.635580 11 O -0.498548 12 O -0.061441 16 N 0.281037 17 O -0.172377 18 O -0.193286 APT charges: 1 1 C -0.239473 2 C 0.201639 3 C -0.470650 4 C 0.635456 5 C -0.423027 6 C 0.242618 7 H 0.165424 8 H 0.119284 9 H 0.161798 10 C 1.647239 11 O -0.988341 12 O -0.930274 13 H 0.405427 14 H 0.187359 15 H 0.254544 16 N 1.738788 17 O -0.860372 18 O -0.847440 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015071 2 C 0.388999 3 C -0.470650 4 C 0.797254 5 C -0.303743 6 C 0.408043 10 C 1.647239 11 O -0.988341 12 O -0.524847 16 N 1.738788 17 O -0.860372 18 O -0.847440 Electronic spatial extent (au): = 2206.3767 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6135 Y= 4.3679 Z= 2.4596 Tot= 5.0502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.9765 YY= -47.7937 ZZ= -61.9943 XY= 13.1489 XZ= 3.5893 YZ= -1.2133 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0550 YY= 11.1278 ZZ= -3.0728 XY= 13.1489 XZ= 3.5893 YZ= -1.2133 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.8092 YYY= 27.5763 ZZZ= 3.1997 XYY= -22.8460 XXY= -22.3131 XXZ= 14.6574 XZZ= 6.3049 YZZ= -5.1354 YYZ= -1.7657 XYZ= -1.4877 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2052.6482 YYYY= -563.0012 ZZZZ= -75.5180 XXXY= 189.9015 XXXZ= 5.7673 YYYX= 66.2821 YYYZ= -11.9185 ZZZX= 5.1249 ZZZY= 0.6435 XXYY= -341.7146 XXZZ= -317.3919 YYZZ= -134.4466 XXYZ= -2.3758 YYXZ= 7.0413 ZZXY= -0.9318 N-N= 6.724918323515D+02 E-N=-2.794101315345D+03 KE= 6.235521845367D+02 Exact polarizability: 181.049 -2.697 152.713 4.314 -4.695 71.164 Approx polarizability: 216.135 -0.473 200.404 7.650 -8.641 89.262 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 --- -23.6033 -0.0009 -0.0007 -0.0007 6.0347 15.5280 Low frequencies --- 37.3883 48.9482 107.0364 Diagonal vibrational polarizability: 39.7280200 46.4395441 128.8782338 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 -- 36.9136 48.9276 107.0065 Red. masses -- 13.3759 11.8890 6.1633 Frc consts -- 0.0107 0.0168 0.0416 IR Inten -- 0.1419 8.9161 6.1388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.03 -0.01 0.03 -0.06 0.03 0.08 0.20 2 6 -0.01 -0.00 0.02 -0.00 0.01 -0.05 0.01 0.09 0.35 3 6 -0.01 -0.01 -0.00 -0.01 0.00 -0.06 0.02 0.04 0.14 4 6 -0.01 -0.02 -0.09 -0.01 -0.00 -0.10 0.03 0.02 -0.05 5 6 -0.00 -0.02 -0.14 -0.01 -0.01 -0.20 0.03 0.03 -0.08 6 6 -0.01 -0.01 -0.10 -0.01 0.00 -0.17 0.03 0.05 0.02 7 1 -0.00 -0.02 -0.14 -0.01 0.00 -0.20 0.03 0.05 -0.06 8 1 -0.00 -0.03 -0.22 -0.01 -0.02 -0.28 0.04 0.01 -0.22 9 1 -0.01 -0.03 -0.12 -0.02 -0.01 -0.07 0.04 -0.00 -0.20 10 6 -0.01 -0.01 0.07 -0.02 0.01 0.06 0.08 -0.03 -0.01 11 8 -0.00 -0.03 -0.02 -0.09 0.06 0.60 0.05 -0.10 -0.05 12 8 -0.02 0.01 0.23 0.05 -0.05 -0.48 0.17 -0.05 -0.15 13 1 -0.02 0.00 0.26 0.03 -0.03 -0.32 0.20 -0.11 -0.26 14 1 -0.02 0.00 0.08 0.00 0.01 -0.01 -0.00 0.10 0.52 15 1 0.01 0.06 -0.03 -0.06 0.12 -0.04 0.23 0.14 0.17 16 7 0.02 0.02 -0.00 0.02 -0.01 0.09 -0.11 -0.01 -0.02 17 8 0.17 -0.05 0.59 0.06 -0.03 0.20 -0.07 -0.10 -0.11 18 8 -0.12 0.10 -0.57 0.01 -0.01 0.09 -0.25 0.02 -0.11 4 5 6 A A A Frequencies -- 136.0485 159.3815 260.1333 Red. masses -- 4.9512 5.0119 6.1996 Frc consts -- 0.0540 0.0750 0.2472 IR Inten -- 6.2473 2.4465 3.1673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.19 -0.04 0.01 0.00 -0.09 -0.15 0.03 2 6 -0.00 0.08 -0.10 -0.02 0.06 -0.21 -0.16 0.00 0.05 3 6 -0.03 0.08 0.08 0.00 0.08 -0.21 -0.09 0.15 0.11 4 6 -0.06 0.11 0.27 0.04 0.08 -0.18 0.05 0.13 0.05 5 6 -0.04 0.08 0.08 0.05 0.06 0.07 0.16 -0.04 -0.10 6 6 0.00 0.06 -0.23 0.02 0.05 0.21 0.06 -0.18 -0.04 7 1 0.01 0.04 -0.41 0.01 0.06 0.47 0.12 -0.32 -0.11 8 1 -0.06 0.09 0.15 0.08 0.08 0.18 0.32 -0.06 -0.22 9 1 -0.10 0.14 0.53 0.07 0.11 -0.29 0.12 0.25 0.08 10 6 0.02 -0.01 0.00 0.04 -0.01 -0.03 -0.06 0.08 0.03 11 8 -0.02 -0.11 -0.08 -0.07 -0.13 0.11 -0.17 -0.11 -0.04 12 8 0.15 -0.01 -0.01 0.21 0.00 0.11 0.18 0.07 -0.01 13 1 0.19 -0.11 -0.11 0.23 -0.11 0.31 0.27 -0.12 -0.11 14 1 0.02 0.07 -0.18 -0.04 0.06 -0.31 -0.31 0.00 0.04 15 1 -0.05 0.18 -0.17 -0.15 -0.15 0.01 -0.09 -0.17 0.03 16 7 -0.02 -0.05 0.00 -0.06 -0.03 0.01 -0.02 -0.04 0.00 17 8 0.06 -0.15 0.08 -0.04 -0.08 -0.00 -0.14 0.17 0.04 18 8 -0.09 -0.05 0.09 -0.13 -0.02 0.02 0.22 -0.06 -0.06 7 8 9 A A A Frequencies -- 321.1357 355.3362 372.3928 Red. masses -- 7.7421 3.5217 4.8433 Frc consts -- 0.4704 0.2620 0.3957 IR Inten -- 3.0282 1.3594 9.9597 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.07 -0.01 -0.04 -0.03 -0.06 0.05 0.04 0.01 2 6 -0.04 0.15 0.17 -0.04 -0.03 0.16 0.02 0.02 0.05 3 6 -0.12 0.08 0.03 0.03 -0.01 -0.15 0.02 -0.04 -0.20 4 6 -0.06 0.07 -0.14 -0.05 -0.00 -0.10 0.17 0.00 0.05 5 6 -0.04 0.06 0.11 -0.11 0.04 0.22 0.19 0.00 0.14 6 6 0.01 0.09 0.08 -0.09 -0.04 -0.12 0.20 -0.03 -0.14 7 1 -0.03 0.18 0.11 -0.07 -0.07 -0.35 0.26 -0.13 -0.40 8 1 -0.05 0.07 0.20 -0.10 0.07 0.43 0.16 0.02 0.25 9 1 0.01 0.09 -0.40 -0.06 -0.06 -0.23 0.22 0.13 0.18 10 6 -0.18 0.01 -0.00 0.07 0.03 -0.06 -0.07 -0.07 -0.10 11 8 -0.28 -0.13 -0.02 0.07 0.07 0.04 -0.13 -0.12 0.04 12 8 -0.12 0.00 -0.03 0.10 0.05 0.01 -0.16 -0.07 0.01 13 1 -0.11 -0.02 -0.04 0.10 0.01 0.25 -0.23 0.05 0.27 14 1 -0.07 0.16 0.35 -0.13 0.00 0.52 0.04 0.03 0.32 15 1 0.25 0.01 -0.04 0.07 0.12 -0.07 0.03 0.15 0.02 16 7 0.22 -0.07 -0.08 -0.02 -0.05 -0.02 -0.05 0.08 0.04 17 8 0.29 -0.17 -0.06 -0.06 0.02 0.04 -0.05 0.08 0.00 18 8 0.18 -0.06 -0.02 0.08 -0.07 -0.01 -0.09 0.09 0.02 10 11 12 A A A Frequencies -- 428.0241 470.4428 530.0616 Red. masses -- 3.8293 8.2809 5.2619 Frc consts -- 0.4133 1.0798 0.8711 IR Inten -- 17.4163 27.1128 8.8435 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.25 -0.00 -0.09 -0.07 -0.09 -0.12 0.01 2 6 -0.00 0.00 0.01 -0.03 -0.21 0.01 -0.17 0.01 -0.01 3 6 0.02 -0.02 -0.24 -0.01 -0.11 0.06 -0.05 0.14 -0.02 4 6 -0.10 0.03 0.17 0.04 -0.18 -0.04 -0.06 0.22 -0.04 5 6 -0.06 -0.03 -0.13 -0.02 -0.16 0.09 0.04 0.03 0.02 6 6 -0.07 -0.03 -0.00 -0.03 -0.17 -0.03 -0.09 -0.20 0.01 7 1 -0.09 0.01 -0.09 -0.00 -0.22 -0.19 -0.01 -0.36 -0.19 8 1 -0.03 -0.05 -0.23 -0.02 -0.17 0.09 0.30 0.01 -0.03 9 1 -0.17 0.07 0.65 0.05 -0.22 -0.20 -0.01 0.29 -0.08 10 6 -0.00 0.03 -0.14 -0.12 0.15 0.01 0.11 -0.10 0.04 11 8 -0.04 0.02 0.03 -0.18 0.06 -0.04 0.19 -0.02 0.02 12 8 0.05 0.06 0.02 0.21 0.20 -0.00 -0.09 -0.15 0.00 13 1 0.03 0.02 0.41 0.37 -0.18 -0.05 -0.18 0.09 -0.09 14 1 -0.04 0.01 0.10 -0.03 -0.20 0.10 -0.44 0.03 0.13 15 1 0.05 -0.03 0.22 -0.09 -0.09 -0.04 -0.13 -0.20 0.01 16 7 0.08 -0.02 0.07 0.07 0.20 -0.00 0.08 0.10 -0.01 17 8 0.07 -0.05 -0.07 0.22 -0.02 -0.06 0.16 -0.03 -0.05 18 8 0.03 0.00 -0.05 -0.21 0.24 0.10 -0.07 0.13 0.04 13 14 15 A A A Frequencies -- 575.3924 589.3070 623.0383 Red. masses -- 1.5100 1.7819 5.7043 Frc consts -- 0.2945 0.3646 1.3046 IR Inten -- 103.2751 20.0695 70.7947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.09 0.03 0.00 0.10 -0.09 -0.05 0.03 2 6 -0.02 -0.01 0.05 0.03 0.04 -0.08 0.05 -0.27 0.00 3 6 -0.01 -0.00 0.04 -0.02 0.03 0.12 0.21 -0.01 0.05 4 6 0.02 -0.00 0.03 -0.03 0.00 -0.04 0.14 0.06 0.01 5 6 0.02 -0.00 -0.06 -0.02 -0.02 0.08 -0.03 0.31 -0.03 6 6 0.00 0.01 0.06 0.00 -0.03 -0.07 -0.18 0.03 -0.02 7 1 -0.00 0.02 0.25 0.01 -0.03 -0.36 -0.09 -0.16 -0.06 8 1 0.01 0.00 -0.03 0.01 -0.05 -0.08 0.02 0.30 -0.12 9 1 0.01 0.01 0.13 0.02 -0.03 -0.40 0.00 -0.19 -0.06 10 6 0.00 -0.01 -0.03 0.00 -0.00 -0.01 0.13 0.09 0.01 11 8 0.01 0.00 -0.02 0.00 -0.00 -0.01 -0.07 -0.22 0.01 12 8 0.01 -0.01 -0.06 0.00 -0.00 -0.05 -0.10 0.13 -0.04 13 1 -0.11 0.08 0.91 -0.09 0.08 0.65 -0.26 0.52 0.03 14 1 -0.03 -0.01 0.13 0.07 0.01 -0.41 0.00 -0.28 -0.07 15 1 0.06 -0.07 -0.10 -0.07 0.06 0.11 -0.04 0.05 0.03 16 7 -0.02 0.02 -0.09 0.02 -0.02 0.11 0.01 -0.00 0.03 17 8 0.01 0.00 0.03 -0.01 0.00 -0.04 0.01 -0.03 -0.02 18 8 -0.01 0.00 0.04 0.00 0.00 -0.04 0.01 -0.00 -0.01 16 17 18 A A A Frequencies -- 658.6121 687.4130 769.4042 Red. masses -- 5.2683 2.4865 4.6252 Frc consts -- 1.3464 0.6923 1.6132 IR Inten -- 64.1506 101.1521 24.9121 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.09 -0.02 0.02 -0.01 -0.13 0.03 0.01 0.12 2 6 0.15 0.14 0.02 0.01 0.01 0.01 0.04 0.01 -0.12 3 6 0.09 0.09 -0.02 0.01 0.03 -0.01 0.03 -0.03 -0.16 4 6 -0.17 0.04 -0.01 -0.03 0.00 -0.04 -0.00 -0.00 -0.03 5 6 -0.08 -0.21 0.01 -0.01 -0.06 -0.04 -0.01 0.03 0.03 6 6 -0.02 -0.14 0.03 0.02 -0.02 -0.01 -0.01 0.02 0.03 7 1 -0.14 0.08 -0.02 -0.04 0.11 0.50 0.02 -0.03 -0.48 8 1 0.08 -0.22 0.00 -0.03 -0.00 0.40 -0.01 0.00 -0.15 9 1 -0.17 0.05 -0.03 -0.07 0.06 0.30 -0.04 0.00 0.17 10 6 0.14 0.08 -0.02 0.03 0.03 0.11 -0.08 0.05 0.45 11 8 -0.03 -0.17 0.03 0.01 -0.04 -0.03 0.00 -0.00 -0.13 12 8 -0.08 0.15 -0.01 -0.01 0.03 -0.04 0.02 -0.02 -0.11 13 1 -0.21 0.50 -0.16 -0.07 0.14 0.11 -0.01 -0.02 0.23 14 1 0.05 0.13 -0.08 -0.06 0.04 0.35 -0.03 0.05 0.45 15 1 0.39 -0.18 -0.05 -0.36 0.27 -0.04 0.01 -0.36 0.09 16 7 -0.01 -0.01 -0.13 0.06 -0.03 0.23 -0.02 0.00 -0.08 17 8 -0.04 0.10 0.07 -0.02 0.02 -0.07 -0.01 0.00 0.03 18 8 -0.09 -0.02 0.07 -0.03 0.01 -0.07 0.00 -0.02 0.02 19 20 21 A A A Frequencies -- 780.7337 814.4224 864.7303 Red. masses -- 4.4667 1.7164 6.5182 Frc consts -- 1.6041 0.6708 2.8717 IR Inten -- 19.6494 54.0877 76.6325 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.13 0.00 -0.02 0.01 0.12 -0.14 0.06 0.12 2 6 0.12 -0.06 0.03 -0.01 -0.00 0.02 -0.21 -0.01 -0.01 3 6 0.08 0.01 0.02 -0.01 -0.00 -0.00 -0.15 -0.03 -0.01 4 6 -0.01 0.13 -0.03 0.01 0.00 -0.05 0.07 -0.13 -0.00 5 6 -0.01 0.16 -0.04 0.02 -0.02 -0.02 0.01 -0.00 -0.01 6 6 -0.11 -0.06 -0.04 -0.01 -0.05 -0.12 0.09 0.12 -0.09 7 1 -0.16 0.02 0.28 -0.04 0.03 0.44 0.08 0.15 0.11 8 1 0.17 0.21 0.25 -0.01 0.07 0.62 -0.34 0.05 0.32 9 1 -0.08 0.06 0.06 -0.01 0.05 0.16 0.12 -0.04 0.06 10 6 -0.16 -0.04 -0.01 -0.00 0.01 0.06 0.09 0.01 0.04 11 8 -0.08 0.13 -0.03 0.01 -0.01 -0.01 0.08 -0.06 0.01 12 8 0.02 -0.14 0.01 0.00 0.00 -0.01 0.00 0.07 -0.01 13 1 0.15 -0.49 0.08 -0.01 0.03 0.03 -0.08 0.29 -0.03 14 1 0.03 -0.08 -0.18 0.04 -0.04 -0.42 -0.25 -0.03 -0.30 15 1 0.40 0.08 -0.02 0.25 0.27 0.08 0.18 -0.09 0.04 16 7 0.11 -0.07 0.02 -0.07 0.05 -0.06 0.25 -0.16 -0.08 17 8 -0.01 0.15 0.01 0.00 -0.06 0.01 0.10 0.26 0.01 18 8 -0.14 -0.07 0.02 0.05 0.04 0.01 -0.20 -0.16 0.03 22 23 24 A A A Frequencies -- 924.4197 941.8020 1019.8048 Red. masses -- 2.6108 1.9913 3.4656 Frc consts -- 1.3145 1.0407 2.1236 IR Inten -- 100.6078 24.5930 5.2116 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.11 0.07 -0.07 0.06 0.06 0.14 -0.14 -0.06 2 6 -0.08 -0.13 -0.09 0.09 0.10 -0.10 -0.08 0.21 0.04 3 6 -0.03 0.02 0.09 0.02 0.00 0.12 -0.05 0.03 -0.04 4 6 -0.07 0.03 -0.06 0.05 -0.04 -0.05 0.22 -0.17 0.05 5 6 -0.02 0.02 -0.03 0.01 0.01 -0.05 -0.03 0.07 -0.06 6 6 0.12 0.14 -0.04 -0.08 -0.08 -0.00 -0.14 -0.01 0.02 7 1 0.02 0.36 -0.12 -0.03 -0.19 -0.12 -0.19 0.06 -0.21 8 1 -0.18 0.08 0.31 0.00 0.09 0.49 -0.32 0.11 0.15 9 1 -0.10 0.05 0.14 -0.01 -0.06 0.24 0.21 -0.20 0.07 10 6 0.02 -0.01 -0.07 -0.00 -0.01 -0.08 0.00 -0.01 0.02 11 8 0.01 -0.00 0.02 -0.02 0.01 0.02 0.02 -0.01 0.00 12 8 0.00 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 13 1 -0.00 0.02 -0.00 0.01 -0.04 0.00 -0.02 0.04 -0.01 14 1 -0.43 -0.10 0.38 0.16 0.15 0.53 -0.37 0.20 -0.33 15 1 0.00 -0.44 0.06 -0.35 -0.30 0.08 0.23 -0.35 -0.08 16 7 -0.06 0.04 0.01 0.02 -0.01 -0.05 -0.02 0.02 0.08 17 8 -0.01 -0.03 0.01 0.01 0.01 0.01 -0.03 -0.04 -0.01 18 8 0.02 0.03 0.01 -0.01 -0.02 0.01 0.02 0.05 -0.01 25 26 27 A A A Frequencies -- 1027.3565 1066.1107 1076.6609 Red. masses -- 1.4629 1.4716 1.4836 Frc consts -- 0.9097 0.9854 1.0133 IR Inten -- 18.9516 4.4621 77.8746 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.05 0.01 0.00 -0.01 0.01 0.05 -0.01 2 6 -0.01 0.02 -0.10 -0.01 -0.00 0.01 -0.03 -0.05 -0.08 3 6 0.00 0.02 0.02 -0.02 -0.00 0.05 0.01 0.01 0.02 4 6 0.07 -0.03 0.03 0.02 -0.02 -0.17 0.05 0.02 0.02 5 6 -0.02 -0.01 0.08 -0.01 0.01 0.08 -0.02 -0.08 -0.06 6 6 -0.04 -0.03 -0.09 -0.01 0.00 0.03 -0.04 0.01 0.12 7 1 -0.15 0.18 0.52 0.02 -0.06 -0.16 -0.02 -0.04 -0.41 8 1 0.01 -0.09 -0.49 0.04 -0.05 -0.35 -0.07 -0.03 0.28 9 1 0.11 -0.01 -0.10 -0.08 0.14 0.84 0.16 0.17 -0.08 10 6 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.02 -0.01 11 8 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 12 8 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 13 1 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.02 0.02 -0.00 14 1 -0.27 0.07 0.43 0.02 -0.01 -0.16 -0.20 -0.03 0.17 15 1 0.08 0.31 0.04 0.13 0.17 -0.02 0.42 0.62 -0.04 16 7 -0.01 0.00 -0.03 0.00 -0.00 0.01 0.00 -0.01 0.00 17 8 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.00 18 8 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 28 29 30 A A A Frequencies -- 1094.1442 1131.2210 1148.5595 Red. masses -- 2.7705 1.5018 1.5100 Frc consts -- 1.9541 1.1323 1.1736 IR Inten -- 88.3176 8.1226 109.1366 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 0.02 0.05 -0.01 -0.09 0.05 -0.02 2 6 -0.01 0.05 -0.07 -0.01 -0.05 0.00 0.01 -0.00 -0.03 3 6 -0.14 -0.14 0.01 -0.09 -0.06 -0.00 0.02 0.01 0.01 4 6 -0.11 -0.02 0.02 0.05 0.07 0.00 -0.02 -0.01 -0.01 5 6 0.06 0.15 -0.02 0.02 -0.04 0.01 -0.00 -0.01 0.02 6 6 0.03 -0.05 0.03 -0.09 -0.00 -0.02 0.02 -0.01 -0.03 7 1 0.22 -0.44 0.09 -0.32 0.44 -0.04 0.07 -0.11 0.14 8 1 0.24 0.17 0.02 0.25 -0.05 0.02 -0.05 -0.02 -0.05 9 1 -0.21 -0.21 -0.12 0.31 0.47 -0.04 -0.07 -0.07 0.01 10 6 -0.03 -0.12 0.00 -0.01 -0.05 0.00 0.02 0.06 -0.01 11 8 0.07 -0.04 0.01 0.03 -0.02 0.01 -0.03 0.02 -0.01 12 8 -0.01 0.17 -0.02 -0.00 0.06 -0.01 0.02 -0.07 0.01 13 1 0.11 -0.14 0.03 0.03 -0.03 0.01 -0.08 0.19 -0.03 14 1 0.08 0.07 0.26 0.39 -0.06 0.06 0.04 0.01 0.12 15 1 0.50 0.23 -0.07 0.12 -0.32 -0.05 0.76 -0.48 -0.18 16 7 -0.00 -0.00 0.03 0.01 -0.00 0.03 0.04 -0.03 0.07 17 8 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 -0.05 -0.03 -0.01 18 8 0.00 0.02 -0.00 0.00 0.01 -0.01 0.00 0.06 -0.01 31 32 33 A A A Frequencies -- 1186.6857 1200.4346 1312.6169 Red. masses -- 1.9182 1.1406 1.4715 Frc consts -- 1.5915 0.9684 1.4938 IR Inten -- 285.5200 27.7618 6.5498 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.01 -0.01 0.05 -0.01 -0.08 -0.15 0.01 2 6 -0.03 -0.00 -0.01 -0.04 0.00 -0.00 -0.04 0.02 -0.02 3 6 -0.14 -0.07 -0.01 0.03 0.01 0.00 -0.00 0.08 -0.00 4 6 -0.02 -0.02 0.01 -0.01 -0.04 0.00 0.03 0.03 0.00 5 6 0.02 0.07 -0.01 0.06 -0.01 0.00 0.00 -0.00 -0.00 6 6 -0.01 -0.02 0.01 -0.03 0.00 0.01 0.05 -0.00 0.02 7 1 -0.01 -0.04 0.00 -0.21 0.37 -0.13 -0.13 0.37 -0.13 8 1 0.16 0.07 0.01 0.66 -0.02 0.09 -0.23 0.00 -0.01 9 1 -0.01 0.00 -0.03 -0.29 -0.46 0.04 -0.19 -0.33 0.02 10 6 0.05 0.09 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 11 8 -0.04 0.04 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.00 12 8 0.08 -0.11 0.02 -0.00 -0.01 0.00 -0.01 0.00 -0.00 13 1 -0.28 0.77 -0.12 -0.00 -0.00 0.00 0.03 -0.11 0.02 14 1 0.37 -0.01 0.09 -0.21 0.00 -0.05 0.69 0.02 0.17 15 1 -0.17 0.18 0.06 0.02 0.02 -0.02 0.15 0.21 -0.01 16 7 -0.02 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 17 8 0.01 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.00 18 8 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1348.2229 1372.4988 1386.8629 Red. masses -- 2.7994 7.2701 2.6122 Frc consts -- 2.9981 8.0689 2.9602 IR Inten -- 8.1330 363.6973 148.8485 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.20 -0.00 0.07 0.03 0.01 -0.03 -0.09 0.00 2 6 -0.15 -0.10 -0.01 -0.01 -0.04 0.01 0.02 0.05 -0.01 3 6 -0.05 0.11 -0.02 -0.07 -0.02 -0.00 -0.05 -0.09 0.00 4 6 0.07 0.02 0.01 0.00 0.01 -0.00 -0.06 -0.07 0.00 5 6 -0.03 -0.02 0.00 -0.00 0.05 -0.01 0.00 0.03 -0.01 6 6 -0.03 -0.09 -0.00 0.05 -0.08 0.03 -0.00 0.06 -0.01 7 1 0.09 -0.34 0.16 -0.09 0.22 -0.07 0.04 -0.03 -0.01 8 1 -0.21 -0.02 -0.04 -0.19 0.06 -0.03 0.34 0.03 0.03 9 1 -0.20 -0.41 0.02 -0.06 -0.08 0.01 0.18 0.31 -0.03 10 6 0.04 0.08 -0.00 0.04 0.07 -0.00 0.14 0.27 -0.01 11 8 0.03 -0.03 0.01 0.01 -0.02 0.00 0.00 -0.05 0.01 12 8 -0.05 -0.02 -0.00 -0.02 -0.01 -0.00 -0.08 -0.07 -0.00 13 1 0.12 -0.42 0.06 0.07 -0.24 0.04 0.21 -0.74 0.11 14 1 0.44 -0.12 0.03 -0.06 -0.05 -0.06 0.04 0.06 0.04 15 1 -0.04 -0.19 0.01 -0.50 0.32 0.10 0.05 0.06 -0.00 16 7 -0.02 0.03 0.02 0.34 -0.22 -0.17 -0.02 0.01 0.01 17 8 -0.00 0.01 0.00 -0.30 -0.14 0.07 0.03 0.01 -0.01 18 8 0.00 -0.05 -0.01 0.01 0.32 0.05 -0.00 -0.01 -0.00 37 38 39 A A A Frequencies -- 1445.6803 1485.4233 1576.4878 Red. masses -- 2.4866 4.2750 3.5155 Frc consts -- 3.0620 5.5576 5.1478 IR Inten -- 151.7037 185.7155 6.8248 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.02 -0.02 0.03 -0.01 -0.01 -0.06 0.00 2 6 0.03 -0.06 -0.00 0.18 -0.10 0.02 0.11 0.01 0.02 3 6 -0.04 0.21 -0.03 -0.15 0.18 -0.04 -0.15 -0.14 -0.00 4 6 0.01 -0.11 0.02 -0.15 -0.14 0.00 0.13 0.25 -0.02 5 6 -0.03 -0.07 0.00 0.35 0.04 0.03 0.08 -0.17 0.03 6 6 -0.08 0.19 -0.04 -0.14 -0.02 0.00 -0.13 0.17 -0.04 7 1 0.26 -0.52 0.09 -0.27 0.20 -0.10 0.09 -0.32 0.05 8 1 0.61 -0.08 0.09 -0.71 0.05 -0.06 -0.22 -0.19 0.01 9 1 0.14 0.06 0.00 -0.03 0.07 -0.01 -0.41 -0.58 0.02 10 6 -0.04 -0.05 -0.00 0.00 0.03 -0.00 0.04 0.04 0.00 11 8 0.02 -0.00 0.00 0.03 -0.01 0.00 -0.00 -0.01 0.00 12 8 0.00 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 13 1 -0.02 0.07 -0.01 0.01 -0.05 0.01 0.02 -0.05 0.01 14 1 0.31 -0.07 0.09 -0.21 -0.12 0.01 -0.24 0.02 -0.02 15 1 0.00 0.04 0.02 0.06 0.07 -0.01 -0.05 -0.03 0.00 16 7 0.04 -0.03 -0.02 0.00 0.04 0.01 -0.01 -0.04 -0.00 17 8 -0.03 -0.01 0.01 -0.00 -0.01 0.00 0.01 0.01 -0.00 18 8 -0.00 0.04 0.01 -0.00 -0.03 -0.01 0.00 0.02 0.00 40 41 42 A A A Frequencies -- 1617.5306 1630.1899 1770.8238 Red. masses -- 13.7886 6.2138 11.0730 Frc consts -- 21.2558 9.7293 20.4582 IR Inten -- 627.4606 135.2266 685.1199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 0.01 -0.09 0.02 -0.01 0.00 0.01 -0.00 2 6 -0.07 0.07 -0.00 0.34 -0.11 0.05 0.02 -0.03 0.00 3 6 0.06 -0.09 0.02 -0.33 0.14 -0.05 -0.10 0.06 -0.02 4 6 0.00 0.05 -0.01 0.16 0.02 0.01 0.02 -0.03 0.01 5 6 0.03 -0.05 0.01 -0.30 0.07 -0.04 -0.02 0.02 -0.00 6 6 -0.02 0.08 -0.02 0.20 -0.15 0.03 0.01 -0.01 0.00 7 1 0.10 -0.14 0.05 0.02 0.29 -0.05 -0.00 0.02 -0.00 8 1 -0.01 -0.05 0.01 0.34 0.08 0.02 0.06 0.02 0.00 9 1 -0.06 -0.04 -0.01 0.00 -0.26 0.05 0.06 0.00 0.01 10 6 0.02 -0.00 0.00 -0.03 0.04 -0.01 0.64 -0.39 0.12 11 8 -0.02 0.01 -0.00 0.05 -0.03 0.01 -0.40 0.25 -0.08 12 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.05 -0.01 13 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.12 -0.38 0.06 14 1 0.04 0.09 -0.02 -0.48 -0.12 -0.05 -0.02 -0.04 0.01 15 1 0.01 0.04 -0.01 0.07 -0.06 0.01 0.01 0.00 0.01 16 7 0.45 0.66 -0.02 0.00 0.09 0.01 -0.01 0.00 0.00 17 8 -0.31 -0.20 0.06 -0.01 -0.01 0.00 0.01 0.00 -0.00 18 8 -0.06 -0.35 -0.04 -0.00 -0.06 -0.01 0.00 -0.00 -0.00 43 44 45 A A A Frequencies -- 2879.6110 3201.5352 3219.5080 Red. masses -- 1.0730 1.0915 1.0902 Frc consts -- 5.2424 6.5917 6.6578 IR Inten -- 137.0104 8.3093 18.7385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.08 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 -0.07 0.04 -0.01 -0.01 0.01 -0.00 5 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.05 -0.01 6 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.03 0.00 7 1 -0.01 -0.00 0.00 -0.04 -0.02 0.00 0.70 0.35 0.00 8 1 -0.00 -0.00 -0.00 0.00 0.17 -0.03 -0.02 -0.59 0.09 9 1 0.00 -0.00 0.00 0.82 -0.51 0.17 0.12 -0.07 0.02 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 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 1 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.04 -0.00 15 1 0.16 -0.05 0.98 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 17 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 18 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 46 47 48 A A A Frequencies -- 3228.9997 3231.1938 3731.9747 Red. masses -- 1.0969 1.0934 1.0649 Frc consts -- 6.7382 6.7259 8.7381 IR Inten -- 19.9635 27.5894 232.1629 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 -0.02 0.00 -0.00 -0.08 0.01 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 -0.07 0.01 -0.00 0.02 -0.00 0.00 -0.00 0.00 6 6 -0.05 -0.02 -0.00 0.02 0.01 0.00 0.00 0.00 -0.00 7 1 0.53 0.26 0.00 -0.17 -0.08 0.00 -0.00 -0.00 0.00 8 1 0.02 0.75 -0.11 -0.00 -0.18 0.03 0.00 0.00 -0.00 9 1 -0.09 0.05 -0.02 0.02 -0.01 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 -0.06 -0.02 -0.00 13 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.92 0.38 0.08 14 1 0.01 0.26 -0.02 0.03 0.96 -0.07 0.00 0.00 -0.00 15 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 16 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 7 and mass 14.00307 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Molecular mass: 168.02968 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 989.507796 3006.488255 3930.408474 X 0.999886 0.014735 0.003387 Y -0.014718 0.999878 -0.005232 Z -0.003463 0.005181 0.999981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08753 0.02881 0.02204 Rotational constants (GHZ): 1.82388 0.60028 0.45917 Zero-point vibrational energy 334028.6 (Joules/Mol) 79.83475 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.11 70.40 153.96 195.74 229.31 (Kelvin) 374.27 462.04 511.25 535.79 615.83 676.86 762.64 827.86 847.88 896.41 947.60 989.03 1107.00 1123.30 1171.77 1244.15 1330.03 1355.04 1467.27 1478.14 1533.90 1549.07 1574.23 1627.57 1652.52 1707.38 1727.16 1888.56 1939.79 1974.72 1995.39 2080.01 2137.19 2268.21 2327.27 2345.48 2547.82 4143.12 4606.30 4632.15 4645.81 4648.97 5369.48 Zero-point correction= 0.127225 (Hartree/Particle) Thermal correction to Energy= 0.137489 Thermal correction to Enthalpy= 0.138433 Thermal correction to Gibbs Free Energy= 0.089825 Sum of electronic and zero-point Energies= -625.749965 Sum of electronic and thermal Energies= -625.739701 Sum of electronic and thermal Enthalpies= -625.738757 Sum of electronic and thermal Free Energies= -625.787365 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.275 37.777 102.304 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.837 Vibrational 84.498 31.816 30.202 Vibration 1 0.594 1.982 5.418 Vibration 2 0.595 1.978 4.860 Vibration 3 0.606 1.944 3.323 Vibration 4 0.614 1.917 2.859 Vibration 5 0.621 1.892 2.557 Vibration 6 0.668 1.746 1.661 Vibration 7 0.707 1.633 1.304 Vibration 8 0.731 1.564 1.142 Vibration 9 0.744 1.529 1.070 Vibration 10 0.790 1.409 0.865 Vibration 11 0.827 1.316 0.736 Vibration 12 0.885 1.183 0.587 Vibration 13 0.932 1.084 0.494 Vibration 14 0.947 1.055 0.468 Q Log10(Q) Ln(Q) Total Bot 0.482344D-41 -41.316643 -95.135086 Total V=0 0.159454D+18 17.202635 39.610531 Vib (Bot) 0.460278D-55 -55.336980 -127.418104 Vib (Bot) 1 0.560637D+01 0.748681 1.723903 Vib (Bot) 2 0.422551D+01 0.625879 1.441140 Vib (Bot) 3 0.191521D+01 0.282217 0.649828 Vib (Bot) 4 0.149615D+01 0.174976 0.402896 Vib (Bot) 5 0.126868D+01 0.103351 0.237975 Vib (Bot) 6 0.746612D+00 -0.126905 -0.292209 Vib (Bot) 7 0.584969D+00 -0.232867 -0.536196 Vib (Bot) 8 0.517417D+00 -0.286159 -0.658906 Vib (Bot) 9 0.488089D+00 -0.311501 -0.717257 Vib (Bot) 10 0.407703D+00 -0.389656 -0.897216 Vib (Bot) 11 0.358409D+00 -0.445621 -1.026080 Vib (Bot) 12 0.301700D+00 -0.520425 -1.198323 Vib (Bot) 13 0.266052D+00 -0.575033 -1.324063 Vib (Bot) 14 0.256164D+00 -0.591482 -1.361938 Vib (V=0) 0.152159D+04 3.182298 7.327512 Vib (V=0) 1 0.612862D+01 0.787363 1.812969 Vib (V=0) 2 0.475499D+01 0.677150 1.559195 Vib (V=0) 3 0.247940D+01 0.394347 0.908018 Vib (V=0) 4 0.207749D+01 0.317539 0.731160 Vib (V=0) 5 0.186365D+01 0.270365 0.622537 Vib (V=0) 6 0.139857D+01 0.145685 0.335451 Vib (V=0) 7 0.126954D+01 0.103646 0.238653 Vib (V=0) 8 0.121953D+01 0.086192 0.198464 Vib (V=0) 9 0.119874D+01 0.078723 0.181267 Vib (V=0) 10 0.114515D+01 0.058863 0.135538 Vib (V=0) 11 0.111519D+01 0.047348 0.109024 Vib (V=0) 12 0.108397D+01 0.035018 0.080632 Vib (V=0) 13 0.106638D+01 0.027911 0.064268 Vib (V=0) 14 0.106180D+01 0.026043 0.059966 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856117D+08 7.932533 18.265332 Rotational 0.122406D+07 6.087804 14.017686 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031293 -0.000012346 -0.000010795 2 6 0.000010792 0.000003548 0.000003323 3 6 -0.000001416 0.000007378 0.000015252 4 6 0.000003693 -0.000001347 -0.000002061 5 6 -0.000003604 -0.000008717 -0.000003066 6 6 0.000019896 -0.000012745 0.000000686 7 1 0.000000887 -0.000020428 -0.000002229 8 1 0.000003748 -0.000014771 0.000001038 9 1 0.000000111 0.000001931 0.000006868 10 6 -0.000016260 0.000014388 -0.000005125 11 8 0.000005002 0.000018989 0.000004103 12 8 -0.000000583 0.000021846 -0.000000143 13 1 -0.000004070 0.000028030 0.000005885 14 1 -0.000002651 0.000007057 -0.000000660 15 1 0.000001555 -0.000002150 0.000007071 16 7 0.000012312 -0.000013992 0.000001386 17 8 0.000004274 -0.000015288 -0.000015970 18 8 -0.000002394 -0.000001381 -0.000005563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031293 RMS 0.000010789 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013778 RMS 0.000003339 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 --- 0.00114 0.00321 0.00609 0.01019 0.01236 Eigenvalues --- 0.01687 0.01726 0.01997 0.02151 0.02283 Eigenvalues --- 0.02858 0.03256 0.04606 0.04803 0.06778 Eigenvalues --- 0.07593 0.10816 0.11183 0.11523 0.12488 Eigenvalues --- 0.14784 0.15531 0.16925 0.18849 0.19189 Eigenvalues --- 0.19630 0.20384 0.22745 0.23637 0.27028 Eigenvalues --- 0.28389 0.29649 0.31408 0.34998 0.36344 Eigenvalues --- 0.36371 0.36599 0.36708 0.37224 0.37821 Eigenvalues --- 0.41607 0.43629 0.45807 0.50729 0.53330 Eigenvalues --- 0.58677 0.80442 0.85442 Angle between quadratic step and forces= 77.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011705 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77395 0.00001 0.00000 0.00004 0.00004 2.77399 R2 2.77479 0.00001 0.00000 0.00007 0.00007 2.77486 R3 2.10916 -0.00001 0.00000 -0.00003 -0.00003 2.10913 R4 2.93167 -0.00001 0.00000 -0.00005 -0.00005 2.93161 R5 2.57588 0.00000 0.00000 -0.00000 -0.00000 2.57588 R6 2.04289 0.00000 0.00000 0.00001 0.00001 2.04290 R7 2.66982 0.00000 0.00000 0.00002 0.00002 2.66984 R8 2.83921 -0.00000 0.00000 -0.00002 -0.00002 2.83920 R9 2.65056 0.00000 0.00000 0.00001 0.00001 2.65057 R10 2.04810 0.00000 0.00000 0.00001 0.00001 2.04811 R11 2.57628 -0.00000 0.00000 -0.00001 -0.00001 2.57627 R12 2.04213 0.00000 0.00000 0.00001 0.00001 2.04213 R13 2.04380 0.00000 0.00000 0.00000 0.00000 2.04381 R14 2.27732 0.00001 0.00000 0.00001 0.00001 2.27734 R15 2.51910 -0.00000 0.00000 -0.00001 -0.00001 2.51908 R16 1.83747 0.00000 0.00000 0.00001 0.00001 1.83747 R17 2.28842 0.00001 0.00000 0.00001 0.00001 2.28843 R18 2.28881 0.00001 0.00000 0.00001 0.00001 2.28882 A1 2.06122 -0.00001 0.00000 -0.00006 -0.00006 2.06116 A2 1.79620 0.00000 0.00000 0.00005 0.00005 1.79625 A3 1.98909 0.00000 0.00000 0.00002 0.00002 1.98911 A4 1.80191 0.00000 0.00000 0.00001 0.00001 1.80193 A5 1.99232 0.00000 0.00000 -0.00003 -0.00003 1.99229 A6 1.77077 -0.00000 0.00000 0.00004 0.00004 1.77081 A7 2.08385 0.00001 0.00000 0.00005 0.00005 2.08389 A8 2.06652 -0.00000 0.00000 -0.00003 -0.00003 2.06649 A9 2.13113 -0.00000 0.00000 -0.00002 -0.00002 2.13111 A10 2.08519 -0.00000 0.00000 -0.00001 -0.00001 2.08518 A11 2.13839 0.00000 0.00000 0.00002 0.00002 2.13841 A12 2.05892 -0.00000 0.00000 -0.00001 -0.00001 2.05891 A13 2.14473 0.00000 0.00000 0.00000 0.00000 2.14473 A14 2.05215 -0.00000 0.00000 -0.00003 -0.00003 2.05212 A15 2.08588 0.00000 0.00000 0.00003 0.00003 2.08591 A16 2.08648 0.00000 0.00000 0.00001 0.00001 2.08649 A17 2.09144 -0.00000 0.00000 -0.00001 -0.00001 2.09143 A18 2.10455 -0.00000 0.00000 0.00000 0.00000 2.10455 A19 2.08616 0.00000 0.00000 0.00003 0.00003 2.08619 A20 2.06245 -0.00000 0.00000 -0.00004 -0.00004 2.06241 A21 2.13291 0.00000 0.00000 0.00001 0.00001 2.13292 A22 2.13961 -0.00001 0.00000 -0.00003 -0.00003 2.13957 A23 1.95804 0.00001 0.00000 0.00004 0.00004 1.95807 A24 2.18554 -0.00000 0.00000 -0.00000 -0.00000 2.18554 A25 1.90405 0.00000 0.00000 0.00000 0.00000 1.90405 A26 2.03001 -0.00000 0.00000 -0.00001 -0.00001 2.03000 A27 2.03190 0.00000 0.00000 0.00002 0.00002 2.03192 A28 2.22086 -0.00000 0.00000 -0.00001 -0.00001 2.22085 D1 -0.20509 0.00000 0.00000 0.00005 0.00005 -0.20503 D2 2.99761 0.00000 0.00000 0.00005 0.00005 2.99766 D3 1.76509 -0.00000 0.00000 0.00007 0.00007 1.76516 D4 -1.31540 -0.00000 0.00000 0.00007 0.00007 -1.31533 D5 -2.61632 0.00000 0.00000 0.00015 0.00015 -2.61617 D6 0.58638 0.00000 0.00000 0.00015 0.00015 0.58652 D7 0.20454 -0.00000 0.00000 -0.00005 -0.00005 0.20449 D8 -2.99757 -0.00000 0.00000 -0.00002 -0.00002 -2.99759 D9 -1.76248 0.00000 0.00000 -0.00009 -0.00009 -1.76256 D10 1.31859 0.00000 0.00000 -0.00006 -0.00006 1.31853 D11 2.61449 -0.00000 0.00000 -0.00013 -0.00013 2.61436 D12 -0.58763 0.00000 0.00000 -0.00010 -0.00010 -0.58773 D13 2.82275 -0.00000 0.00000 0.00028 0.00028 2.82303 D14 -0.34747 -0.00000 0.00000 0.00027 0.00027 -0.34720 D15 0.38213 0.00000 0.00000 0.00038 0.00038 0.38251 D16 -2.78809 0.00000 0.00000 0.00038 0.00038 -2.78772 D17 -1.54307 0.00000 0.00000 0.00036 0.00036 -1.54271 D18 1.56989 0.00000 0.00000 0.00035 0.00035 1.57024 D19 0.10773 -0.00000 0.00000 -0.00003 -0.00003 0.10770 D20 -3.07462 -0.00000 0.00000 -0.00002 -0.00002 -3.07463 D21 -3.09732 -0.00000 0.00000 -0.00002 -0.00002 -3.09734 D22 0.00352 -0.00000 0.00000 -0.00001 -0.00001 0.00351 D23 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00498 D24 3.10523 -0.00000 0.00000 -0.00000 -0.00000 3.10523 D25 -3.10768 0.00000 0.00000 -0.00001 -0.00001 -3.10768 D26 0.00254 -0.00000 0.00000 -0.00001 -0.00001 0.00253 D27 -3.11344 0.00000 0.00000 -0.00002 -0.00002 -3.11346 D28 0.02958 -0.00000 0.00000 -0.00004 -0.00004 0.02954 D29 -0.01202 0.00000 0.00000 -0.00001 -0.00001 -0.01203 D30 3.13100 -0.00000 0.00000 -0.00003 -0.00003 3.13097 D31 0.00416 -0.00000 0.00000 0.00000 0.00000 0.00416 D32 3.10549 -0.00000 0.00000 0.00000 0.00000 3.10549 D33 -3.10548 0.00000 0.00000 0.00001 0.00001 -3.10547 D34 -0.00415 0.00000 0.00000 0.00001 0.00001 -0.00414 D35 -0.10625 0.00000 0.00000 0.00001 0.00001 -0.10624 D36 3.09840 -0.00000 0.00000 -0.00001 -0.00001 3.09839 D37 3.07591 0.00000 0.00000 0.00002 0.00002 3.07593 D38 -0.00262 -0.00000 0.00000 -0.00001 -0.00001 -0.00263 D39 -3.13967 0.00000 0.00000 0.00002 0.00002 -3.13965 D40 0.00339 -0.00000 0.00000 0.00001 0.00001 0.00340 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000730 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-3.073674D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4679 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4684 -DE/DX = 0.0 ! ! R3 R(1,15) 1.1161 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5514 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3631 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0811 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4128 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5024 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4026 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0838 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3633 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0806 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0815 -DE/DX = 0.0 ! ! R14 R(10,11) 1.2051 -DE/DX = 0.0 ! ! R15 R(10,12) 1.333 -DE/DX = 0.0 ! ! R16 R(12,13) 0.9723 -DE/DX = 0.0 ! ! R17 R(16,17) 1.211 -DE/DX = 0.0 ! ! R18 R(16,18) 1.2112 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0994 -DE/DX = 0.0 ! ! A2 A(2,1,15) 102.9149 -DE/DX = 0.0 ! ! A3 A(2,1,16) 113.9666 -DE/DX = 0.0 ! ! A4 A(6,1,15) 103.2421 -DE/DX = 0.0 ! ! A5 A(6,1,16) 114.1516 -DE/DX = 0.0 ! ! A6 A(15,1,16) 101.4579 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.3956 -DE/DX = 0.0 ! ! A8 A(1,2,14) 118.4029 -DE/DX = 0.0 ! ! A9 A(3,2,14) 122.1047 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.4727 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.5205 -DE/DX = 0.0 ! ! A12 A(4,3,10) 117.9673 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.8841 -DE/DX = 0.0 ! ! A14 A(3,4,9) 117.5795 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.5123 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5467 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.8309 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.5817 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.5283 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.1697 -DE/DX = 0.0 ! ! A21 A(5,6,7) 122.2068 -DE/DX = 0.0 ! ! A22 A(3,10,11) 122.5905 -DE/DX = 0.0 ! ! A23 A(3,10,12) 112.1873 -DE/DX = 0.0 ! ! A24 A(11,10,12) 125.2222 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.094 -DE/DX = 0.0 ! ! A26 A(1,16,17) 116.3112 -DE/DX = 0.0 ! ! A27 A(1,16,18) 116.4193 -DE/DX = 0.0 ! ! A28 A(17,16,18) 127.2458 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -11.7505 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 171.7506 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 101.1323 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) -75.3667 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -149.9042 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 33.5969 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 11.7195 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -171.7482 -DE/DX = 0.0 ! ! D9 D(15,1,6,5) -100.9825 -DE/DX = 0.0 ! ! D10 D(15,1,6,7) 75.5499 -DE/DX = 0.0 ! ! D11 D(16,1,6,5) 149.7991 -DE/DX = 0.0 ! ! D12 D(16,1,6,7) -33.6686 -DE/DX = 0.0 ! ! D13 D(2,1,16,17) 161.7318 -DE/DX = 0.0 ! ! D14 D(2,1,16,18) -19.9085 -DE/DX = 0.0 ! ! D15 D(6,1,16,17) 21.8942 -DE/DX = 0.0 ! ! D16 D(6,1,16,18) -159.746 -DE/DX = 0.0 ! ! D17 D(15,1,16,17) -88.4116 -DE/DX = 0.0 ! ! D18 D(15,1,16,18) 89.9481 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 6.1725 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -176.1625 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) -177.4632 -DE/DX = 0.0 ! ! D22 D(14,2,3,10) 0.2018 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.2859 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) 177.9165 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -178.0567 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) 0.1457 -DE/DX = 0.0 ! ! D27 D(2,3,10,11) -178.387 -DE/DX = 0.0 ! ! D28 D(2,3,10,12) 1.6946 -DE/DX = 0.0 ! ! D29 D(4,3,10,11) -0.6886 -DE/DX = 0.0 ! ! D30 D(4,3,10,12) 179.393 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 0.2383 -DE/DX = 0.0 ! ! D32 D(3,4,5,8) 177.9314 -DE/DX = 0.0 ! ! D33 D(9,4,5,6) -177.9308 -DE/DX = 0.0 ! ! D34 D(9,4,5,8) -0.2377 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -6.0879 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 177.5251 -DE/DX = 0.0 ! ! D37 D(8,5,6,1) 176.2367 -DE/DX = 0.0 ! ! D38 D(8,5,6,7) -0.1503 -DE/DX = 0.0 ! ! D39 D(3,10,12,13) -179.8899 -DE/DX = 0.0 ! ! D40 D(11,10,12,13) 0.1943 -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 0.198689D+01 0.505018D+01 0.168456D+02 x 0.150146D+01 0.381633D+01 0.127299D+02 y -0.109817D+01 -0.279127D+01 -0.931066D+01 z -0.698134D+00 -0.177448D+01 -0.591903D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.134975D+03 0.200012D+02 0.222544D+02 aniso 0.995376D+02 0.147499D+02 0.164115D+02 xx 0.160756D+03 0.238215D+02 0.265050D+02 yx -0.717102D+01 -0.106264D+01 -0.118234D+01 yy 0.725438D+02 0.107499D+02 0.119609D+02 zx 0.123737D+02 0.183359D+01 0.204015D+01 zy -0.120527D+02 -0.178603D+01 -0.198723D+01 zz 0.171625D+03 0.254323D+02 0.282972D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.03751245 -0.06060847 -0.05207887 6 2.13879377 1.46047619 -1.03477653 6 4.36355375 1.53039913 0.26165037 6 4.69524266 -0.05012833 2.38764317 6 2.81804472 -1.70818191 3.25508563 6 0.56384537 -1.83610081 2.01433939 1 -0.91162683 -3.13774332 2.56737030 1 3.19433911 -2.92170364 4.85385190 1 6.50968952 0.00464620 3.33606662 6 6.54387999 3.16505360 -0.53535717 8 8.53041883 3.18869183 0.57788039 8 6.00343913 4.54500777 -2.57238783 1 7.46758107 5.56353897 -3.01416309 1 1.82630708 2.57809196 -2.71605444 1 -1.20488498 1.38220300 0.85529112 7 -1.73274553 -1.12939729 -2.13019057 8 -3.07276185 -2.88082185 -1.51886874 8 -1.66289613 -0.08292260 -4.16456402 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.198689D+01 0.505018D+01 0.168456D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.198689D+01 0.505018D+01 0.168456D+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 0.134975D+03 0.200012D+02 0.222544D+02 aniso 0.995376D+02 0.147499D+02 0.164115D+02 xx 0.161145D+03 0.238793D+02 0.265693D+02 yx 0.355796D+02 0.527235D+01 0.586629D+01 yy 0.113891D+03 0.168770D+02 0.187782D+02 zx 0.236949D+02 0.351123D+01 0.390677D+01 zy -0.299596D+02 -0.443956D+01 -0.493967D+01 zz 0.129888D+03 0.192474D+02 0.214157D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-311+G(2d,p)\C7H6N1O4(1+)\ESSELMAN\2 4-May-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C7H6O4N(+1) meta arenium nitration of benzoic acid 2 (H2O)\\1,1\C,0.0005492479,0.0461897405,0.0069574749\C,0.0008673042,0 .054315043,1.4748439628\C,1.1876567152,0.010367206,2.1439000189\C,2.39 76712651,0.0901177943,1.4189666999\C,2.4421365677,0.208448111,0.022058 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ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 1 hours 16 minutes 19.0 seconds. Elapsed time: 0 days 0 hours 4 minutes 48.4 seconds. File lengths (MBytes): RWF= 259 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 07:54:35 2025.