Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556667/Gau-8962.inp" -scrdir="/scratch/webmo-13362/556667/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 8963. 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 6-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=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; --------------------------------------------------------- C9H9O2(+1) C1-protonated atropic acid B3LYP/6-311+G(2d,p) --------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 C 2 B13 3 A12 4 D11 0 O 14 B14 2 A13 3 D12 0 O 14 B15 2 A14 3 D13 0 H 16 B16 14 A15 2 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.48079 B2 1.3976 B3 1.43563 B4 1.37822 B5 1.40593 B6 1.40517 B7 1.43759 B8 1.08349 B9 1.08401 B10 1.08578 B11 1.08409 B12 1.08212 B13 1.5138 B14 1.20913 B15 1.32979 B16 0.98027 B17 1.09868 B18 1.08702 B19 1.09966 A1 126.8081 A2 121.25577 A3 120.2622 A4 119.80247 A5 121.36463 A6 118.53346 A7 119.95877 A8 120.27949 A9 119.28932 A10 119.99253 A11 119.48237 A12 120.24735 A13 119.87214 A14 113.02891 A15 108.98057 A16 108.20325 A17 114.72574 A18 108.83045 D1 -0.45901 D2 -179.81048 D3 -0.37216 D4 0.1165 D5 0.3361 D6 -179.53536 D7 179.97524 D8 -179.86279 D9 179.93604 D10 179.69369 D11 -175.79782 D12 107.20757 D13 -74.1805 D14 -177.60756 D15 -121.5943 D16 1.20503 D17 124.19936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4808 estimate D2E/DX2 ! ! R2 R(1,18) 1.0987 estimate D2E/DX2 ! ! R3 R(1,19) 1.087 estimate D2E/DX2 ! ! R4 R(1,20) 1.0997 estimate D2E/DX2 ! ! R5 R(2,3) 1.3976 estimate D2E/DX2 ! ! R6 R(2,14) 1.5138 estimate D2E/DX2 ! ! R7 R(3,4) 1.4356 estimate D2E/DX2 ! ! R8 R(3,8) 1.4376 estimate D2E/DX2 ! ! R9 R(4,5) 1.3782 estimate D2E/DX2 ! ! R10 R(4,13) 1.0821 estimate D2E/DX2 ! ! R11 R(5,6) 1.4059 estimate D2E/DX2 ! ! R12 R(5,12) 1.0841 estimate D2E/DX2 ! ! R13 R(6,7) 1.4052 estimate D2E/DX2 ! ! R14 R(6,11) 1.0858 estimate D2E/DX2 ! ! R15 R(7,8) 1.3782 estimate D2E/DX2 ! ! R16 R(7,10) 1.084 estimate D2E/DX2 ! ! R17 R(8,9) 1.0835 estimate D2E/DX2 ! ! R18 R(14,15) 1.2091 estimate D2E/DX2 ! ! R19 R(14,16) 1.3298 estimate D2E/DX2 ! ! R20 R(16,17) 0.9803 estimate D2E/DX2 ! ! A1 A(2,1,18) 108.2032 estimate D2E/DX2 ! ! A2 A(2,1,19) 114.7257 estimate D2E/DX2 ! ! A3 A(2,1,20) 108.8304 estimate D2E/DX2 ! ! A4 A(18,1,19) 109.6788 estimate D2E/DX2 ! ! A5 A(18,1,20) 105.535 estimate D2E/DX2 ! ! A6 A(19,1,20) 109.4602 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.8081 estimate D2E/DX2 ! ! A8 A(1,2,14) 112.8023 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.2473 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.2558 estimate D2E/DX2 ! ! A11 A(2,3,8) 120.2106 estimate D2E/DX2 ! ! A12 A(4,3,8) 118.5335 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.2622 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.2554 estimate D2E/DX2 ! ! A15 A(5,4,13) 119.4824 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.8025 estimate D2E/DX2 ! ! A17 A(4,5,12) 120.2047 estimate D2E/DX2 ! ! A18 A(6,5,12) 119.9925 estimate D2E/DX2 ! ! A19 A(5,6,7) 121.3646 estimate D2E/DX2 ! ! A20 A(5,6,11) 119.2893 estimate D2E/DX2 ! ! A21 A(7,6,11) 119.3461 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.6072 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.113 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.2795 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.4288 estimate D2E/DX2 ! ! A26 A(3,8,9) 119.9588 estimate D2E/DX2 ! ! A27 A(7,8,9) 119.6105 estimate D2E/DX2 ! ! A28 A(2,14,15) 119.8721 estimate D2E/DX2 ! ! A29 A(2,14,16) 113.0289 estimate D2E/DX2 ! ! A30 A(15,14,16) 127.0821 estimate D2E/DX2 ! ! A31 A(14,16,17) 108.9806 estimate D2E/DX2 ! ! D1 D(18,1,2,3) -121.5943 estimate D2E/DX2 ! ! D2 D(18,1,2,14) 54.0383 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 1.205 estimate D2E/DX2 ! ! D4 D(19,1,2,14) 176.8376 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 124.1994 estimate D2E/DX2 ! ! D6 D(20,1,2,14) -60.168 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -0.459 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 179.392 estimate D2E/DX2 ! ! D9 D(14,2,3,4) -175.7978 estimate D2E/DX2 ! ! D10 D(14,2,3,8) 4.0532 estimate D2E/DX2 ! ! D11 D(1,2,14,15) -68.7452 estimate D2E/DX2 ! ! D12 D(1,2,14,16) 109.8668 estimate D2E/DX2 ! ! D13 D(3,2,14,15) 107.2076 estimate D2E/DX2 ! ! D14 D(3,2,14,16) -74.1805 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -179.8105 estimate D2E/DX2 ! ! D16 D(2,3,4,13) 0.1232 estimate D2E/DX2 ! ! D17 D(8,3,4,5) 0.3361 estimate D2E/DX2 ! ! D18 D(8,3,4,13) -179.7303 estimate D2E/DX2 ! ! D19 D(2,3,8,7) -179.8962 estimate D2E/DX2 ! ! D20 D(2,3,8,9) 0.6096 estimate D2E/DX2 ! ! D21 D(4,3,8,7) -0.0412 estimate D2E/DX2 ! ! D22 D(4,3,8,9) -179.5354 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.3722 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.8087 estimate D2E/DX2 ! ! D25 D(13,4,5,6) 179.6937 estimate D2E/DX2 ! ! D26 D(13,4,5,12) -0.1255 estimate D2E/DX2 ! ! D27 D(4,5,6,7) 0.1165 estimate D2E/DX2 ! ! D28 D(4,5,6,11) -179.8628 estimate D2E/DX2 ! ! D29 D(12,5,6,7) 179.936 estimate D2E/DX2 ! ! D30 D(12,5,6,11) -0.0433 estimate D2E/DX2 ! ! D31 D(5,6,7,8) 0.179 estimate D2E/DX2 ! ! D32 D(5,6,7,10) 179.9942 estimate D2E/DX2 ! ! D33 D(11,6,7,8) -179.8418 estimate D2E/DX2 ! ! D34 D(11,6,7,10) -0.0265 estimate D2E/DX2 ! ! D35 D(6,7,8,3) -0.2098 estimate D2E/DX2 ! ! D36 D(6,7,8,9) 179.286 estimate D2E/DX2 ! ! D37 D(10,7,8,3) 179.9752 estimate D2E/DX2 ! ! D38 D(10,7,8,9) -0.5289 estimate D2E/DX2 ! ! D39 D(2,14,16,17) -177.6076 estimate D2E/DX2 ! ! D40 D(15,14,16,17) 0.8836 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= 101 maximum allowed number of steps= 120. 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 1.480787 3 6 0 1.118988 0.000000 2.318143 4 6 0 2.450656 -0.009832 1.781862 5 6 0 3.539620 -0.013578 2.626635 6 6 0 3.344037 0.000185 4.018829 7 6 0 2.054161 0.015391 4.576056 8 6 0 0.953860 0.013184 3.746156 9 1 0 -0.040788 0.013170 4.175839 10 1 0 1.926844 0.025747 5.652513 11 1 0 4.207881 -0.000623 4.676622 12 1 0 4.544773 -0.024131 2.220680 13 1 0 2.607220 -0.015442 0.711141 14 6 0 -1.391445 0.106269 2.067466 15 8 0 -2.017458 1.134085 1.950473 16 8 0 -1.796541 -1.017124 2.652464 17 1 0 -2.713818 -0.895279 2.976003 18 1 0 -0.546792 0.888996 -0.343214 19 1 0 0.987147 -0.020765 -0.454675 20 1 0 -0.585008 -0.860834 -0.354935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480787 0.000000 3 C 2.574086 1.397605 0.000000 4 C 3.029991 2.469101 1.435631 0.000000 5 C 4.407755 3.720492 2.440249 1.378222 0.000000 6 C 5.228152 4.198124 2.800568 2.408787 1.405933 7 C 5.015985 3.714903 2.443963 2.822298 2.451055 8 C 3.865709 2.458032 1.437589 2.469693 2.817836 9 H 4.176059 2.695393 2.190043 3.455279 3.901291 10 H 5.971959 4.595290 3.430935 3.906096 3.429072 11 H 6.291029 5.283902 3.886345 3.386378 2.156197 12 H 5.058356 4.604670 3.427256 2.139647 1.084086 13 H 2.702509 2.718490 2.190326 1.082121 2.130373 14 C 2.494359 1.513805 2.525154 3.854451 4.964115 15 O 3.026653 2.361544 3.355387 4.615303 5.714494 16 O 3.361200 2.373800 3.105900 4.450985 5.429768 17 H 4.125885 3.225214 3.990576 5.374177 6.324946 18 H 1.098677 2.101494 3.263121 3.782663 5.131609 19 H 1.087023 2.172763 2.776028 2.672840 4.001205 20 H 1.099659 2.110248 3.284812 3.808591 5.159473 6 7 8 9 10 6 C 0.000000 7 C 1.405173 0.000000 8 C 2.405716 1.378188 0.000000 9 H 3.388490 2.132837 1.083490 0.000000 10 H 2.162871 1.084010 2.140339 2.460143 0.000000 11 H 1.085779 2.156125 3.384466 4.278102 2.481166 12 H 2.162337 3.428193 3.901683 4.985119 4.316656 13 H 3.388797 3.904406 3.456260 4.360836 4.988162 14 C 5.122877 4.263037 2.885675 2.505629 4.885703 15 O 5.857427 4.972247 3.648236 3.180554 5.521868 16 O 5.415479 4.426534 3.134071 2.542606 4.894024 17 H 6.211839 5.111077 3.856202 3.067568 5.435783 18 H 5.912357 5.632705 4.443192 4.630869 6.543151 19 H 5.056442 5.142769 4.201100 4.743359 6.179234 20 H 5.942102 5.661066 4.466651 4.646286 6.571519 11 12 13 14 15 11 H 0.000000 12 H 2.479052 0.000000 13 H 4.276373 2.456195 0.000000 14 C 6.178314 5.939626 4.224186 0.000000 15 O 6.890159 6.669134 4.923921 1.209126 0.000000 16 O 6.417442 6.433096 4.915812 1.329789 2.273609 17 H 7.183482 7.349595 5.849542 1.891351 2.378014 18 H 6.971161 5.773334 3.446370 2.671606 2.735677 19 H 6.058361 4.451319 1.995944 3.469154 4.018216 20 H 7.002022 5.800735 3.470090 2.730138 3.368460 16 17 18 19 20 16 O 0.000000 17 H 0.980266 0.000000 18 H 3.764207 4.347050 0.000000 19 H 4.289051 5.121666 1.786912 0.000000 20 H 3.246026 3.953247 1.750287 1.785311 0.000000 Stoichiometry C9H9O2(1+) Framework group C1[X(C9H9O2)] Deg. of freedom 54 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 -1.504418 2.012280 -0.137429 2 6 0 -0.962364 0.636599 -0.057379 3 6 0 0.385328 0.268645 -0.016942 4 6 0 1.428235 1.254239 -0.061498 5 6 0 2.750765 0.868201 -0.024271 6 6 0 3.078190 -0.496119 0.065577 7 6 0 2.081752 -1.485581 0.116451 8 6 0 0.754211 -1.117823 0.074132 9 1 0 -0.013978 -1.881420 0.101640 10 1 0 2.357171 -2.531740 0.185533 11 1 0 4.122763 -0.790774 0.096601 12 1 0 3.537581 1.613055 -0.061093 13 1 0 1.182053 2.306030 -0.125658 14 6 0 -2.043965 -0.412713 0.086455 15 8 0 -2.685505 -0.480056 1.109136 16 8 0 -2.189001 -1.162886 -1.001912 17 1 0 -2.925979 -1.793205 -0.858797 18 1 0 -2.152864 2.176924 0.734065 19 1 0 -0.752029 2.795269 -0.187003 20 1 0 -2.165073 2.083031 -1.013659 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1825326 0.7608570 0.6177198 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 569.3958173551 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. 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 -1.504418 2.012280 -0.137429 2 C 2 1.9255 1.100 -0.962364 0.636599 -0.057379 3 C 3 1.9255 1.100 0.385328 0.268645 -0.016942 4 C 4 1.9255 1.100 1.428235 1.254239 -0.061498 5 C 5 1.9255 1.100 2.750765 0.868201 -0.024271 6 C 6 1.9255 1.100 3.078190 -0.496119 0.065577 7 C 7 1.9255 1.100 2.081752 -1.485581 0.116451 8 C 8 1.9255 1.100 0.754211 -1.117823 0.074132 9 H 9 1.4430 1.100 -0.013978 -1.881420 0.101640 10 H 10 1.4430 1.100 2.357171 -2.531740 0.185533 11 H 11 1.4430 1.100 4.122763 -0.790774 0.096601 12 H 12 1.4430 1.100 3.537581 1.613055 -0.061093 13 H 13 1.4430 1.100 1.182053 2.306030 -0.125658 14 C 14 1.9255 1.100 -2.043965 -0.412713 0.086455 15 O 15 1.7500 1.100 -2.685505 -0.480056 1.109136 16 O 16 1.7500 1.100 -2.189001 -1.162886 -1.001912 17 H 17 1.4430 1.100 -2.925979 -1.793205 -0.858797 18 H 18 1.4430 1.100 -2.152864 2.176924 0.734065 19 H 19 1.4430 1.100 -0.752029 2.795269 -0.187003 20 H 20 1.4430 1.100 -2.165073 2.083031 -1.013659 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.51D-06 NBF= 351 NBsUse= 350 1.00D-06 EigRej= 7.91D-07 NBFU= 350 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= 8256843. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1641 267. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-13 for 943 925. Error on total polarization charges = 0.00995 SCF Done: E(RB3LYP) = -498.778207428 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0045 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22090 -19.17004 -10.36417 -10.30976 -10.25512 Alpha occ. eigenvalues -- -10.24678 -10.24510 -10.24406 -10.22363 -10.22354 Alpha occ. eigenvalues -- -10.21772 -1.16203 -1.07708 -0.92715 -0.87134 Alpha occ. eigenvalues -- -0.80812 -0.79132 -0.73174 -0.68577 -0.65630 Alpha occ. eigenvalues -- -0.61853 -0.58483 -0.54306 -0.53767 -0.52237 Alpha occ. eigenvalues -- -0.50293 -0.48799 -0.48118 -0.46909 -0.46257 Alpha occ. eigenvalues -- -0.44885 -0.42971 -0.42382 -0.41068 -0.39319 Alpha occ. eigenvalues -- -0.37493 -0.34338 -0.32814 -0.31144 Alpha virt. eigenvalues -- -0.17714 -0.06120 -0.05261 -0.03166 -0.00846 Alpha virt. eigenvalues -- 0.00560 0.01502 0.03028 0.03588 0.03665 Alpha virt. eigenvalues -- 0.03931 0.05604 0.06059 0.06669 0.06744 Alpha virt. eigenvalues -- 0.07043 0.08211 0.08626 0.09567 0.10249 Alpha virt. eigenvalues -- 0.10906 0.11104 0.12325 0.13069 0.13081 Alpha virt. eigenvalues -- 0.13821 0.14282 0.14440 0.14880 0.15337 Alpha virt. eigenvalues -- 0.15767 0.16305 0.16961 0.17636 0.17878 Alpha virt. eigenvalues -- 0.18483 0.19183 0.19423 0.19719 0.20756 Alpha virt. eigenvalues -- 0.20856 0.21995 0.22581 0.22900 0.23369 Alpha virt. eigenvalues -- 0.24363 0.24492 0.24853 0.25813 0.26685 Alpha virt. eigenvalues -- 0.27377 0.27948 0.28277 0.28762 0.29271 Alpha virt. eigenvalues -- 0.29722 0.30137 0.30560 0.31764 0.33287 Alpha virt. eigenvalues -- 0.33678 0.35830 0.36695 0.37326 0.38594 Alpha virt. eigenvalues -- 0.40749 0.41606 0.44151 0.44754 0.45910 Alpha virt. eigenvalues -- 0.46473 0.47419 0.48479 0.49402 0.49822 Alpha virt. eigenvalues -- 0.50699 0.51014 0.51280 0.52113 0.52969 Alpha virt. eigenvalues -- 0.53874 0.55474 0.55723 0.56131 0.57079 Alpha virt. eigenvalues -- 0.57984 0.58761 0.59301 0.60365 0.61130 Alpha virt. eigenvalues -- 0.61936 0.62263 0.64448 0.64876 0.65520 Alpha virt. eigenvalues -- 0.67469 0.68062 0.68674 0.68821 0.69955 Alpha virt. eigenvalues -- 0.71980 0.72834 0.73668 0.74221 0.76454 Alpha virt. eigenvalues -- 0.76902 0.78498 0.78947 0.79395 0.80120 Alpha virt. eigenvalues -- 0.80725 0.81532 0.84026 0.84453 0.85493 Alpha virt. eigenvalues -- 0.88307 0.89656 0.90751 0.95801 0.97023 Alpha virt. eigenvalues -- 0.98700 1.00427 1.02072 1.02931 1.04284 Alpha virt. eigenvalues -- 1.05821 1.07318 1.08329 1.09350 1.10764 Alpha virt. eigenvalues -- 1.11731 1.13955 1.15408 1.16483 1.17148 Alpha virt. eigenvalues -- 1.19751 1.20264 1.21267 1.22211 1.23471 Alpha virt. eigenvalues -- 1.25912 1.27384 1.28640 1.29447 1.30080 Alpha virt. eigenvalues -- 1.31930 1.32179 1.33649 1.34930 1.35789 Alpha virt. eigenvalues -- 1.40588 1.42908 1.43844 1.45623 1.46511 Alpha virt. eigenvalues -- 1.48002 1.48497 1.51299 1.53233 1.55715 Alpha virt. eigenvalues -- 1.56932 1.58183 1.59401 1.60623 1.62405 Alpha virt. eigenvalues -- 1.65598 1.69698 1.71462 1.73481 1.74090 Alpha virt. eigenvalues -- 1.77547 1.79483 1.86594 1.87059 1.88761 Alpha virt. eigenvalues -- 1.91203 1.94229 1.95139 1.96392 2.01709 Alpha virt. eigenvalues -- 2.06163 2.09556 2.11427 2.15819 2.19845 Alpha virt. eigenvalues -- 2.20919 2.23940 2.27766 2.28777 2.30934 Alpha virt. eigenvalues -- 2.31711 2.32436 2.34358 2.38495 2.48327 Alpha virt. eigenvalues -- 2.53088 2.55248 2.58631 2.59018 2.61506 Alpha virt. eigenvalues -- 2.63226 2.64285 2.65025 2.66426 2.71757 Alpha virt. eigenvalues -- 2.72693 2.74401 2.75404 2.76700 2.78182 Alpha virt. eigenvalues -- 2.79818 2.80582 2.84145 2.85932 2.88520 Alpha virt. eigenvalues -- 2.90940 2.93644 2.96084 3.01243 3.04501 Alpha virt. eigenvalues -- 3.05058 3.06276 3.09296 3.10002 3.11920 Alpha virt. eigenvalues -- 3.13618 3.15555 3.22010 3.23523 3.24092 Alpha virt. eigenvalues -- 3.24462 3.26666 3.27354 3.29156 3.29670 Alpha virt. eigenvalues -- 3.33196 3.34781 3.35753 3.38618 3.40908 Alpha virt. eigenvalues -- 3.41751 3.43428 3.45255 3.46464 3.47535 Alpha virt. eigenvalues -- 3.48503 3.49047 3.51711 3.52402 3.54616 Alpha virt. eigenvalues -- 3.56178 3.58621 3.60745 3.61545 3.61642 Alpha virt. eigenvalues -- 3.63550 3.67545 3.68175 3.69701 3.70852 Alpha virt. eigenvalues -- 3.72016 3.74275 3.75985 3.78961 3.82293 Alpha virt. eigenvalues -- 3.83181 3.87785 3.88193 3.89044 3.92966 Alpha virt. eigenvalues -- 3.93639 4.02290 4.11935 4.13232 4.16567 Alpha virt. eigenvalues -- 4.20677 4.32440 4.43478 4.49773 4.54152 Alpha virt. eigenvalues -- 4.67396 4.72033 4.97462 4.98695 5.05396 Alpha virt. eigenvalues -- 5.17058 5.20104 5.44932 5.74385 6.07128 Alpha virt. eigenvalues -- 6.70798 6.80717 6.81169 6.93542 6.95351 Alpha virt. eigenvalues -- 7.06085 7.10721 7.17567 7.25283 7.31191 Alpha virt. eigenvalues -- 23.61317 23.86470 23.88968 23.94631 23.96464 Alpha virt. eigenvalues -- 23.98780 24.03941 24.15963 24.19714 49.90906 Alpha virt. eigenvalues -- 49.97403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.722882 -0.685683 -0.146727 0.411615 -0.147746 0.063278 2 C -0.685683 7.593970 -2.272998 1.403104 -0.314299 0.112975 3 C -0.146727 -2.272998 9.209521 -2.441097 0.802290 -0.696844 4 C 0.411615 1.403104 -2.441097 7.501282 -0.762627 0.648027 5 C -0.147746 -0.314299 0.802290 -0.762627 6.299511 -0.076138 6 C 0.063278 0.112975 -0.696844 0.648027 -0.076138 5.223947 7 C -0.293460 -0.469838 1.176899 -1.448676 1.131914 -0.235797 8 C -0.229281 -0.007593 0.141393 0.625884 -0.924692 0.521435 9 H 0.000116 -0.019350 -0.039410 0.017955 -0.013466 0.019289 10 H 0.000436 0.002474 0.014479 -0.005149 0.015335 -0.061519 11 H -0.000283 0.002030 0.002197 0.017079 -0.057254 0.434806 12 H 0.001267 -0.000807 0.018876 -0.048652 0.430662 -0.061165 13 H -0.001337 0.016691 -0.075326 0.446131 -0.062491 0.015011 14 C -0.025328 0.204999 -0.782865 0.133505 -0.127600 0.069303 15 O 0.018478 0.010143 -0.015025 0.006900 -0.001295 -0.000234 16 O -0.034488 -0.030086 0.001893 -0.004057 0.012608 -0.004141 17 H 0.009105 -0.059535 0.002659 -0.004443 -0.000273 -0.000222 18 H 0.336586 0.003010 0.021655 -0.015171 -0.002370 0.000065 19 H 0.406913 -0.024022 -0.050184 0.018053 0.031256 -0.001124 20 H 0.341719 0.041025 -0.026185 0.005678 -0.000912 0.000279 7 8 9 10 11 12 1 C -0.293460 -0.229281 0.000116 0.000436 -0.000283 0.001267 2 C -0.469838 -0.007593 -0.019350 0.002474 0.002030 -0.000807 3 C 1.176899 0.141393 -0.039410 0.014479 0.002197 0.018876 4 C -1.448676 0.625884 0.017955 -0.005149 0.017079 -0.048652 5 C 1.131914 -0.924692 -0.013466 0.015335 -0.057254 0.430662 6 C -0.235797 0.521435 0.019289 -0.061519 0.434806 -0.061165 7 C 9.025161 -2.387714 -0.107623 0.422001 -0.051574 0.012743 8 C -2.387714 7.613885 0.475817 -0.036714 0.000080 -0.000863 9 H -0.107623 0.475817 0.494879 -0.004468 -0.000231 0.000062 10 H 0.422001 -0.036714 -0.004468 0.511954 -0.004331 -0.000225 11 H -0.051574 0.000080 -0.000231 -0.004331 0.504637 -0.004281 12 H 0.012743 -0.000863 0.000062 -0.000225 -0.004281 0.512612 13 H -0.008304 0.011298 -0.000248 0.000061 -0.000247 -0.004738 14 C -0.568283 0.299590 0.013108 0.001284 -0.000101 0.000451 15 O -0.028400 -0.063117 0.000784 0.000016 -0.000000 -0.000003 16 O 0.091950 -0.014091 -0.000841 -0.000091 0.000006 -0.000006 17 H -0.009849 -0.013576 0.000319 -0.000002 0.000000 0.000000 18 H -0.000478 0.007708 -0.000005 -0.000000 -0.000000 -0.000002 19 H 0.000964 -0.019288 0.000036 0.000000 -0.000000 0.000035 20 H 0.001835 0.007115 -0.000023 -0.000000 -0.000000 -0.000002 13 14 15 16 17 18 1 C -0.001337 -0.025328 0.018478 -0.034488 0.009105 0.336586 2 C 0.016691 0.204999 0.010143 -0.030086 -0.059535 0.003010 3 C -0.075326 -0.782865 -0.015025 0.001893 0.002659 0.021655 4 C 0.446131 0.133505 0.006900 -0.004057 -0.004443 -0.015171 5 C -0.062491 -0.127600 -0.001295 0.012608 -0.000273 -0.002370 6 C 0.015011 0.069303 -0.000234 -0.004141 -0.000222 0.000065 7 C -0.008304 -0.568283 -0.028400 0.091950 -0.009849 -0.000478 8 C 0.011298 0.299590 -0.063117 -0.014091 -0.013576 0.007708 9 H -0.000248 0.013108 0.000784 -0.000841 0.000319 -0.000005 10 H 0.000061 0.001284 0.000016 -0.000091 -0.000002 -0.000000 11 H -0.000247 -0.000101 -0.000000 0.000006 0.000000 -0.000000 12 H -0.004738 0.000451 -0.000003 -0.000006 0.000000 -0.000002 13 H 0.507801 0.000723 0.000015 0.000013 0.000000 0.000099 14 C 0.000723 5.858188 0.508610 0.267509 0.081665 0.004164 15 O 0.000015 0.508610 8.007953 -0.087341 0.010829 0.001623 16 O 0.000013 0.267509 -0.087341 7.855460 0.264068 0.000854 17 H 0.000000 0.081665 0.010829 0.264068 0.370707 0.000024 18 H 0.000099 0.004164 0.001623 0.000854 0.000024 0.469523 19 H 0.005601 0.006532 -0.000080 -0.000718 0.000032 -0.016954 20 H 0.000059 -0.014534 -0.000115 0.001487 -0.000095 -0.020741 19 20 1 C 0.406913 0.341719 2 C -0.024022 0.041025 3 C -0.050184 -0.026185 4 C 0.018053 0.005678 5 C 0.031256 -0.000912 6 C -0.001124 0.000279 7 C 0.000964 0.001835 8 C -0.019288 0.007115 9 H 0.000036 -0.000023 10 H 0.000000 -0.000000 11 H -0.000000 -0.000000 12 H 0.000035 -0.000002 13 H 0.005601 0.000059 14 C 0.006532 -0.014534 15 O -0.000080 -0.000115 16 O -0.000718 0.001487 17 H 0.000032 -0.000095 18 H -0.016954 -0.020741 19 H 0.497206 -0.017685 20 H -0.017685 0.472119 Mulliken charges: 1 1 C -0.748063 2 C 0.493790 3 C 1.154801 4 C -0.505342 5 C -0.232412 6 C 0.028769 7 C -0.253471 8 C -0.007278 9 H 0.163302 10 H 0.144461 11 H 0.157466 12 H 0.144035 13 H 0.149188 14 C 0.069080 15 O -0.369741 16 O -0.319987 17 H 0.348587 18 H 0.210411 19 H 0.163429 20 H 0.208977 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.165247 2 C 0.493790 3 C 1.154801 4 C -0.356154 5 C -0.088377 6 C 0.186235 7 C -0.109010 8 C 0.156024 14 C 0.069080 15 O -0.369741 16 O 0.028600 Electronic spatial extent (au): = 1805.0035 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8459 Y= 1.0958 Z= -1.9629 Tot= 3.6267 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7661 YY= -40.8520 ZZ= -66.8992 XY= -0.6439 XZ= 7.4651 YZ= 0.5325 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.0730 YY= 5.9871 ZZ= -20.0601 XY= -0.6439 XZ= 7.4651 YZ= 0.5325 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.9118 YYY= -2.5198 ZZZ= -3.7324 XYY= -12.3047 XXY= -13.8509 XXZ= -22.4201 XZZ= -5.4765 YZZ= 1.3371 YYZ= -4.4775 XYZ= -8.1550 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1248.0018 YYYY= -470.1747 ZZZZ= -157.3951 XXXY= 38.6238 XXXZ= 79.9426 YYYX= 19.4860 YYYZ= 5.1720 ZZZX= 9.7002 ZZZY= 4.1732 XXYY= -251.2553 XXZZ= -316.1678 YYZZ= -121.7867 XXYZ= 22.0149 YYXZ= 16.4586 ZZXY= -0.4355 N-N= 5.693958173551D+02 E-N=-2.287637369701D+03 KE= 4.965496370436D+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 0.000736609 -0.000337800 0.001425990 2 6 0.002862244 0.001210131 -0.001056519 3 6 -0.000893363 -0.000076274 -0.000031616 4 6 0.000943830 -0.000119620 0.002821825 5 6 -0.003477504 0.000074186 0.000306912 6 6 -0.002383719 -0.000009324 -0.001731656 7 6 -0.000593795 -0.000020867 -0.003372517 8 6 0.003320759 -0.000003933 -0.000070944 9 1 0.001751681 0.000285729 -0.000502139 10 1 0.000284231 -0.000027055 -0.001933089 11 1 -0.001474337 -0.000019347 -0.001119166 12 1 -0.001807170 0.000015889 0.000757036 13 1 -0.000343069 0.000007162 0.001846393 14 6 -0.002654056 0.004719358 -0.000577563 15 8 0.004977327 -0.009409698 0.002060573 16 8 -0.004719323 0.005207694 -0.000413175 17 1 0.004030832 -0.001338363 -0.001244792 18 1 0.000638785 -0.001590988 0.000660638 19 1 -0.001858566 -0.000045108 0.001488965 20 1 0.000658603 0.001478228 0.000684845 ------------------------------------------------------------------- Cartesian Forces: Max 0.009409698 RMS 0.002285032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010782965 RMS 0.002076929 Search for a local minimum. Step number 1 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00583 0.01020 0.01281 0.01343 0.01659 Eigenvalues --- 0.01823 0.01934 0.01994 0.02015 0.02120 Eigenvalues --- 0.02125 0.02130 0.02216 0.02234 0.02621 Eigenvalues --- 0.06959 0.07882 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.23450 0.24931 Eigenvalues --- 0.24961 0.24996 0.25000 0.25000 0.30971 Eigenvalues --- 0.33720 0.33829 0.34480 0.35159 0.35305 Eigenvalues --- 0.35505 0.35514 0.35576 0.35739 0.37958 Eigenvalues --- 0.39136 0.43354 0.43687 0.46020 0.47082 Eigenvalues --- 0.49432 0.51333 0.59556 1.00368 RFO step: Lambda=-9.85895094D-04 EMin= 5.83338048D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03634634 RMS(Int)= 0.00102713 Iteration 2 RMS(Cart)= 0.00131221 RMS(Int)= 0.00000900 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000895 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79828 -0.00426 0.00000 -0.01231 -0.01231 2.78598 R2 2.07620 -0.00181 0.00000 -0.00534 -0.00534 2.07086 R3 2.05418 -0.00231 0.00000 -0.00654 -0.00654 2.04763 R4 2.07805 -0.00173 0.00000 -0.00512 -0.00512 2.07293 R5 2.64109 -0.00555 0.00000 -0.01204 -0.01204 2.62905 R6 2.86068 -0.00164 0.00000 -0.00528 -0.00528 2.85539 R7 2.71295 -0.00432 0.00000 -0.01058 -0.01058 2.70237 R8 2.71665 -0.00417 0.00000 -0.01027 -0.01027 2.70638 R9 2.60446 -0.00592 0.00000 -0.01196 -0.01196 2.59250 R10 2.04491 -0.00188 0.00000 -0.00524 -0.00524 2.03967 R11 2.65683 -0.00459 0.00000 -0.01039 -0.01039 2.64644 R12 2.04863 -0.00196 0.00000 -0.00551 -0.00551 2.04312 R13 2.65539 -0.00469 0.00000 -0.01058 -0.01058 2.64481 R14 2.05183 -0.00185 0.00000 -0.00523 -0.00523 2.04660 R15 2.60440 -0.00589 0.00000 -0.01190 -0.01190 2.59250 R16 2.04848 -0.00195 0.00000 -0.00548 -0.00548 2.04300 R17 2.04750 -0.00180 0.00000 -0.00506 -0.00506 2.04244 R18 2.28492 -0.01078 0.00000 -0.01073 -0.01073 2.27418 R19 2.51294 -0.00377 0.00000 -0.00632 -0.00632 2.50662 R20 1.85243 -0.00436 0.00000 -0.00847 -0.00847 1.84396 A1 1.88850 0.00002 0.00000 0.00011 0.00011 1.88862 A2 2.00234 -0.00071 0.00000 -0.00414 -0.00415 1.99820 A3 1.89945 -0.00006 0.00000 -0.00061 -0.00061 1.89884 A4 1.91426 0.00046 0.00000 0.00336 0.00336 1.91761 A5 1.84193 -0.00010 0.00000 -0.00123 -0.00123 1.84070 A6 1.91044 0.00043 0.00000 0.00267 0.00267 1.91311 A7 2.21322 -0.00048 0.00000 -0.00155 -0.00160 2.21162 A8 1.96877 0.00078 0.00000 0.00346 0.00342 1.97219 A9 2.09871 -0.00029 0.00000 -0.00078 -0.00082 2.09789 A10 2.11631 -0.00076 0.00000 -0.00326 -0.00326 2.11305 A11 2.09807 0.00055 0.00000 0.00197 0.00197 2.10004 A12 2.06880 0.00020 0.00000 0.00128 0.00127 2.07007 A13 2.09897 -0.00025 0.00000 -0.00088 -0.00088 2.09809 A14 2.09885 0.00005 0.00000 -0.00000 -0.00000 2.09885 A15 2.08536 0.00020 0.00000 0.00088 0.00088 2.08624 A16 2.09095 0.00002 0.00000 -0.00015 -0.00015 2.09080 A17 2.09797 0.00002 0.00000 0.00027 0.00027 2.09824 A18 2.09426 -0.00004 0.00000 -0.00012 -0.00012 2.09415 A19 2.11821 0.00029 0.00000 0.00083 0.00083 2.11905 A20 2.08199 -0.00014 0.00000 -0.00036 -0.00036 2.08163 A21 2.08298 -0.00015 0.00000 -0.00047 -0.00047 2.08251 A22 2.08754 -0.00000 0.00000 -0.00022 -0.00022 2.08732 A23 2.09637 -0.00005 0.00000 -0.00021 -0.00021 2.09616 A24 2.09927 0.00005 0.00000 0.00043 0.00043 2.09970 A25 2.10188 -0.00026 0.00000 -0.00087 -0.00087 2.10101 A26 2.09368 0.00037 0.00000 0.00193 0.00193 2.09560 A27 2.08760 -0.00011 0.00000 -0.00103 -0.00103 2.08656 A28 2.09216 0.00059 0.00000 0.00232 0.00232 2.09448 A29 1.97273 0.00129 0.00000 0.00510 0.00509 1.97782 A30 2.21800 -0.00188 0.00000 -0.00751 -0.00752 2.21049 A31 1.90207 0.00154 0.00000 0.00954 0.00954 1.91161 D1 -2.12222 -0.00018 0.00000 -0.00793 -0.00793 -2.13015 D2 0.94315 0.00005 0.00000 0.00938 0.00938 0.95253 D3 0.02103 -0.00006 0.00000 -0.00633 -0.00634 0.01469 D4 3.08640 0.00017 0.00000 0.01097 0.01098 3.09738 D5 2.16769 -0.00004 0.00000 -0.00623 -0.00623 2.16146 D6 -1.05013 0.00019 0.00000 0.01108 0.01108 -1.03905 D7 -0.00801 -0.00012 0.00000 -0.00245 -0.00246 -0.01047 D8 3.13098 -0.00020 0.00000 -0.00648 -0.00649 3.12449 D9 -3.06825 -0.00041 0.00000 -0.02108 -0.02107 -3.08932 D10 0.07074 -0.00049 0.00000 -0.02511 -0.02509 0.04565 D11 -1.19983 -0.00062 0.00000 -0.08758 -0.08758 -1.28741 D12 1.91754 -0.00069 0.00000 -0.09167 -0.09168 1.82586 D13 1.87113 -0.00042 0.00000 -0.07159 -0.07158 1.79955 D14 -1.29469 -0.00049 0.00000 -0.07568 -0.07568 -1.37037 D15 -3.13828 -0.00003 0.00000 -0.00100 -0.00100 -3.13928 D16 0.00215 -0.00003 0.00000 -0.00148 -0.00148 0.00067 D17 0.00587 0.00005 0.00000 0.00296 0.00296 0.00882 D18 -3.13688 0.00005 0.00000 0.00248 0.00248 -3.13441 D19 -3.13978 0.00002 0.00000 0.00071 0.00072 -3.13906 D20 0.01064 -0.00009 0.00000 -0.00442 -0.00442 0.00622 D21 -0.00072 -0.00006 0.00000 -0.00321 -0.00322 -0.00394 D22 -3.13348 -0.00017 0.00000 -0.00835 -0.00835 3.14135 D23 -0.00650 -0.00000 0.00000 -0.00045 -0.00044 -0.00694 D24 3.13825 -0.00001 0.00000 -0.00054 -0.00054 3.13771 D25 3.13625 0.00000 0.00000 0.00003 0.00003 3.13628 D26 -0.00219 -0.00000 0.00000 -0.00006 -0.00006 -0.00225 D27 0.00203 -0.00004 0.00000 -0.00192 -0.00192 0.00011 D28 -3.13920 -0.00000 0.00000 -0.00013 -0.00013 -3.13932 D29 3.14048 -0.00003 0.00000 -0.00182 -0.00182 3.13865 D30 -0.00075 -0.00000 0.00000 -0.00003 -0.00003 -0.00079 D31 0.00312 0.00003 0.00000 0.00167 0.00166 0.00479 D32 3.14149 0.00005 0.00000 0.00292 0.00292 -3.13877 D33 -3.13883 -0.00000 0.00000 -0.00013 -0.00013 -3.13896 D34 -0.00046 0.00002 0.00000 0.00113 0.00113 0.00066 D35 -0.00366 0.00002 0.00000 0.00095 0.00095 -0.00271 D36 3.12913 0.00013 0.00000 0.00608 0.00608 3.13521 D37 3.14116 -0.00000 0.00000 -0.00031 -0.00031 3.14085 D38 -0.00923 0.00011 0.00000 0.00482 0.00482 -0.00441 D39 -3.09984 0.00012 0.00000 0.00605 0.00604 -3.09380 D40 0.01542 0.00009 0.00000 0.00179 0.00180 0.01722 Item Value Threshold Converged? Maximum Force 0.010783 0.000450 NO RMS Force 0.002077 0.000300 NO Maximum Displacement 0.174212 0.001800 NO RMS Displacement 0.036201 0.001200 NO Predicted change in Energy=-5.080143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005318 0.001258 0.017419 2 6 0 0.004703 0.008319 1.491677 3 6 0 1.119548 0.005277 2.323924 4 6 0 2.443515 -0.018483 1.783982 5 6 0 3.530429 -0.023849 2.621051 6 6 0 3.340487 0.002461 4.008297 7 6 0 2.058325 0.034258 4.568526 8 6 0 0.959728 0.034234 3.746838 9 1 0 -0.030169 0.052799 4.180330 10 1 0 1.936285 0.056824 5.642490 11 1 0 4.204582 0.000130 4.661177 12 1 0 4.531418 -0.045434 2.213024 13 1 0 2.594852 -0.033847 0.715408 14 6 0 -1.383498 0.101783 2.081009 15 8 0 -1.984687 1.143600 2.042662 16 8 0 -1.823040 -1.048358 2.574398 17 1 0 -2.736205 -0.936079 2.899474 18 1 0 -0.541351 0.885395 -0.329498 19 1 0 0.991378 -0.021593 -0.431209 20 1 0 -0.578282 -0.859275 -0.332135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474275 0.000000 3 C 2.561540 1.391231 0.000000 4 C 3.010970 2.456413 1.430031 0.000000 5 C 4.382458 3.702332 2.429295 1.371894 0.000000 6 C 5.201006 4.178620 2.787416 2.398452 1.400436 7 C 4.992845 3.699329 2.433184 2.811555 2.441951 8 C 3.849747 2.449182 1.432154 2.461140 2.807004 9 H 4.163381 2.689247 2.184114 3.444805 3.887812 10 H 5.947532 4.578494 3.417981 3.892433 3.417147 11 H 6.260855 5.261632 3.870427 3.373418 2.148760 12 H 5.030749 4.584144 3.414048 2.131699 1.081171 13 H 2.682184 2.704301 2.182974 1.079347 2.122941 14 C 2.489441 1.511009 2.516657 3.840406 4.945109 15 O 3.060502 2.355870 3.318308 4.585448 5.666919 16 O 3.314019 2.372656 3.135555 4.459696 5.450818 17 H 4.086660 3.222787 4.010516 5.377342 6.338799 18 H 1.095854 2.093828 3.251744 3.767389 5.109976 19 H 1.083561 2.161460 2.758243 2.648732 3.970273 20 H 1.096948 2.102114 3.268750 3.783668 5.128426 6 7 8 9 10 6 C 0.000000 7 C 1.399575 0.000000 8 C 2.395284 1.371892 0.000000 9 H 3.375419 2.124347 1.080813 0.000000 10 H 2.155302 1.081110 2.132527 2.450483 0.000000 11 H 1.083013 2.148527 3.371388 4.262289 2.472117 12 H 2.154904 3.416274 3.887917 4.968704 4.301907 13 H 3.376449 3.890890 3.444973 4.347866 4.971727 14 C 5.102973 4.247169 2.875805 2.498209 4.868996 15 O 5.789940 4.894546 3.578336 3.095095 5.432666 16 O 5.460979 4.495953 3.207868 2.646876 4.976659 17 H 6.247922 5.168637 3.914007 3.152951 5.508371 18 H 5.887674 5.610115 4.426536 4.614442 6.518424 19 H 5.022758 5.112616 4.178539 4.723916 6.147260 20 H 5.910896 5.636185 4.449928 4.636233 6.546635 11 12 13 14 15 11 H 0.000000 12 H 2.470293 0.000000 13 H 4.261628 2.448116 0.000000 14 C 6.155829 5.918220 4.208388 0.000000 15 O 6.816978 6.625892 4.911229 1.203446 0.000000 16 O 6.464224 6.443258 4.899270 1.326444 2.261317 17 H 7.221814 7.354101 5.831324 1.891259 2.371491 18 H 6.943659 5.750116 3.431123 2.670918 2.788733 19 H 6.021423 4.418644 1.971296 3.459262 4.041618 20 H 6.967606 5.766212 3.442014 2.719424 3.410153 16 17 18 19 20 16 O 0.000000 17 H 0.975783 0.000000 18 H 3.716818 4.308296 0.000000 19 H 4.243686 5.081792 1.783881 0.000000 20 H 3.167508 3.886622 1.745063 1.781955 0.000000 Stoichiometry C9H9O2(1+) Framework group C1[X(C9H9O2)] Deg. of freedom 54 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 -1.483995 2.010978 -0.097597 2 6 0 -0.952712 0.637211 -0.034443 3 6 0 0.387285 0.263965 -0.009595 4 6 0 1.427422 1.244131 -0.058371 5 6 0 2.743136 0.856224 -0.035567 6 6 0 3.066257 -0.504092 0.044152 7 6 0 2.072341 -1.487779 0.101591 8 6 0 0.751338 -1.118620 0.074025 9 1 0 -0.015606 -1.879198 0.112427 10 1 0 2.345790 -2.531787 0.165418 11 1 0 4.107685 -0.800675 0.063737 12 1 0 3.529644 1.596964 -0.076055 13 1 0 1.183164 2.293956 -0.114896 14 6 0 -2.035669 -0.409607 0.086083 15 8 0 -2.621179 -0.552630 1.127719 16 8 0 -2.255393 -1.070250 -1.042955 17 1 0 -2.990887 -1.698663 -0.915293 18 1 0 -2.128328 2.169391 0.774548 19 1 0 -0.726044 2.784118 -0.140844 20 1 0 -2.145271 2.094475 -0.968824 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1940226 0.7634245 0.6231712 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.1723169208 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. 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 -1.483995 2.010978 -0.097597 2 C 2 1.9255 1.100 -0.952712 0.637211 -0.034443 3 C 3 1.9255 1.100 0.387285 0.263965 -0.009595 4 C 4 1.9255 1.100 1.427422 1.244131 -0.058371 5 C 5 1.9255 1.100 2.743136 0.856224 -0.035567 6 C 6 1.9255 1.100 3.066257 -0.504092 0.044152 7 C 7 1.9255 1.100 2.072341 -1.487779 0.101591 8 C 8 1.9255 1.100 0.751338 -1.118620 0.074025 9 H 9 1.4430 1.100 -0.015606 -1.879198 0.112427 10 H 10 1.4430 1.100 2.345790 -2.531787 0.165418 11 H 11 1.4430 1.100 4.107685 -0.800675 0.063737 12 H 12 1.4430 1.100 3.529644 1.596964 -0.076055 13 H 13 1.4430 1.100 1.183164 2.293956 -0.114896 14 C 14 1.9255 1.100 -2.035669 -0.409607 0.086083 15 O 15 1.7500 1.100 -2.621179 -0.552630 1.127719 16 O 16 1.7500 1.100 -2.255393 -1.070250 -1.042955 17 H 17 1.4430 1.100 -2.990887 -1.698663 -0.915293 18 H 18 1.4430 1.100 -2.128328 2.169391 0.774548 19 H 19 1.4430 1.100 -0.726044 2.784118 -0.140844 20 H 20 1.4430 1.100 -2.145271 2.094475 -0.968824 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.42D-06 NBF= 351 NBsUse= 350 1.00D-06 EigRej= 7.39D-07 NBFU= 350 Initial guess from the checkpoint file: "/scratch/webmo-13362/556667/Gau-8963.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999931 -0.011048 -0.003182 0.002207 Ang= -1.34 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= 8256843. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 4.45D-15 for 1656 333. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 846 799. Error on total polarization charges = 0.00990 SCF Done: E(RB3LYP) = -498.778723288 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0041 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 -0.000031056 -0.000384580 0.000524399 2 6 -0.000521644 -0.001087932 -0.000694006 3 6 -0.000089365 0.000874890 0.000364061 4 6 0.000056362 0.000094793 -0.000085612 5 6 0.000398369 -0.000095535 0.000041070 6 6 0.000368081 0.000074023 0.000033192 7 6 -0.000206994 0.000010092 0.000421469 8 6 -0.000064010 -0.000305184 -0.000616694 9 1 -0.000457470 0.000097235 0.000067303 10 1 0.000047905 -0.000004758 0.000125341 11 1 0.000090517 -0.000030437 0.000075067 12 1 0.000144014 -0.000031943 0.000014800 13 1 0.000083614 -0.000087106 0.000054692 14 6 -0.001169431 0.000566527 0.000731599 15 8 0.000910247 -0.000235001 0.000252201 16 8 0.000392564 0.000336201 -0.000359262 17 1 0.000573291 -0.000088875 -0.000308766 18 1 -0.000111605 0.000062656 -0.000355053 19 1 -0.000243191 0.000155529 -0.000143786 20 1 -0.000170198 0.000079407 -0.000142015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169431 RMS 0.000384991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001873767 RMS 0.000448850 Search for a local minimum. Step number 2 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.16D-04 DEPred=-5.08D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 5.0454D-01 5.2417D-01 Trust test= 1.02D+00 RLast= 1.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00483 0.01020 0.01291 0.01341 0.01658 Eigenvalues --- 0.01828 0.01931 0.01995 0.02015 0.02122 Eigenvalues --- 0.02127 0.02131 0.02216 0.02234 0.02617 Eigenvalues --- 0.06987 0.07884 0.15911 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16126 0.21995 0.22001 0.23457 0.24327 Eigenvalues --- 0.24976 0.24990 0.24999 0.25855 0.30872 Eigenvalues --- 0.33740 0.33896 0.34696 0.35134 0.35335 Eigenvalues --- 0.35509 0.35523 0.35699 0.36136 0.38083 Eigenvalues --- 0.39163 0.43637 0.44420 0.46931 0.47114 Eigenvalues --- 0.50901 0.53553 0.59120 0.99632 RFO step: Lambda=-1.73346242D-04 EMin= 4.83259288D-03 Quartic linear search produced a step of 0.07382. Iteration 1 RMS(Cart)= 0.02740916 RMS(Int)= 0.00080335 Iteration 2 RMS(Cart)= 0.00097575 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78598 0.00012 -0.00091 -0.00062 -0.00152 2.78445 R2 2.07086 0.00022 -0.00039 0.00025 -0.00015 2.07072 R3 2.04763 -0.00016 -0.00048 -0.00102 -0.00150 2.04613 R4 2.07293 0.00007 -0.00038 -0.00019 -0.00056 2.07237 R5 2.62905 0.00059 -0.00089 0.00040 -0.00049 2.62855 R6 2.85539 -0.00050 -0.00039 -0.00217 -0.00256 2.85284 R7 2.70237 0.00054 -0.00078 0.00056 -0.00022 2.70215 R8 2.70638 -0.00014 -0.00076 -0.00125 -0.00201 2.70437 R9 2.59250 0.00067 -0.00088 0.00050 -0.00038 2.59212 R10 2.03967 -0.00004 -0.00039 -0.00056 -0.00095 2.03872 R11 2.64644 0.00028 -0.00077 -0.00013 -0.00090 2.64554 R12 2.04312 0.00013 -0.00041 -0.00007 -0.00048 2.04264 R13 2.64481 0.00045 -0.00078 0.00023 -0.00055 2.64426 R14 2.04660 0.00012 -0.00039 -0.00007 -0.00046 2.04614 R15 2.59250 0.00043 -0.00088 -0.00006 -0.00094 2.59156 R16 2.04300 0.00012 -0.00040 -0.00008 -0.00048 2.04252 R17 2.04244 0.00045 -0.00037 0.00094 0.00057 2.04301 R18 2.27418 -0.00067 -0.00079 -0.00159 -0.00238 2.27180 R19 2.50662 -0.00077 -0.00047 -0.00190 -0.00237 2.50425 R20 1.84396 -0.00065 -0.00063 -0.00205 -0.00268 1.84128 A1 1.88862 0.00032 0.00001 0.00179 0.00180 1.89041 A2 1.99820 0.00026 -0.00031 0.00168 0.00137 1.99957 A3 1.89884 0.00009 -0.00004 0.00059 0.00054 1.89938 A4 1.91761 -0.00032 0.00025 -0.00189 -0.00164 1.91597 A5 1.84070 -0.00030 -0.00009 -0.00276 -0.00285 1.83785 A6 1.91311 -0.00009 0.00020 0.00025 0.00045 1.91356 A7 2.21162 0.00172 -0.00012 0.00711 0.00698 2.21861 A8 1.97219 0.00015 0.00025 0.00080 0.00105 1.97324 A9 2.09789 -0.00187 -0.00006 -0.00822 -0.00828 2.08961 A10 2.11305 0.00153 -0.00024 0.00637 0.00612 2.11917 A11 2.10004 -0.00142 0.00015 -0.00584 -0.00570 2.09434 A12 2.07007 -0.00011 0.00009 -0.00050 -0.00040 2.06967 A13 2.09809 -0.00000 -0.00007 -0.00005 -0.00012 2.09797 A14 2.09885 0.00010 -0.00000 0.00063 0.00063 2.09948 A15 2.08624 -0.00009 0.00007 -0.00059 -0.00053 2.08572 A16 2.09080 -0.00001 -0.00001 0.00010 0.00008 2.09088 A17 2.09824 0.00008 0.00002 0.00048 0.00050 2.09873 A18 2.09415 -0.00007 -0.00001 -0.00057 -0.00058 2.09357 A19 2.11905 -0.00007 0.00006 -0.00015 -0.00009 2.11895 A20 2.08163 0.00005 -0.00003 0.00017 0.00014 2.08177 A21 2.08251 0.00002 -0.00003 -0.00001 -0.00005 2.08246 A22 2.08732 -0.00006 -0.00002 -0.00040 -0.00041 2.08691 A23 2.09616 -0.00002 -0.00002 -0.00021 -0.00022 2.09594 A24 2.09970 0.00009 0.00003 0.00060 0.00063 2.10034 A25 2.10101 0.00026 -0.00006 0.00100 0.00094 2.10195 A26 2.09560 -0.00026 0.00014 -0.00122 -0.00108 2.09452 A27 2.08656 -0.00000 -0.00008 0.00023 0.00015 2.08671 A28 2.09448 0.00003 0.00017 0.00039 0.00055 2.09503 A29 1.97782 -0.00116 0.00038 -0.00446 -0.00409 1.97373 A30 2.21049 0.00113 -0.00055 0.00430 0.00374 2.21422 A31 1.91161 -0.00000 0.00070 0.00075 0.00145 1.91305 D1 -2.13015 0.00002 -0.00059 0.00168 0.00110 -2.12905 D2 0.95253 -0.00013 0.00069 -0.00464 -0.00396 0.94857 D3 0.01469 0.00002 -0.00047 0.00173 0.00127 0.01597 D4 3.09738 -0.00013 0.00081 -0.00458 -0.00378 3.09359 D5 2.16146 0.00016 -0.00046 0.00369 0.00323 2.16469 D6 -1.03905 0.00001 0.00082 -0.00263 -0.00182 -1.04087 D7 -0.01047 -0.00010 -0.00018 -0.00733 -0.00751 -0.01798 D8 3.12449 0.00001 -0.00048 -0.00147 -0.00195 3.12254 D9 -3.08932 -0.00001 -0.00156 -0.00092 -0.00248 -3.09180 D10 0.04565 0.00009 -0.00185 0.00493 0.00308 0.04873 D11 -1.28741 -0.00040 -0.00647 -0.07094 -0.07742 -1.36483 D12 1.82586 -0.00028 -0.00677 -0.06235 -0.06913 1.75672 D13 1.79955 -0.00041 -0.00528 -0.07625 -0.08151 1.71803 D14 -1.37037 -0.00029 -0.00559 -0.06765 -0.07323 -1.44360 D15 -3.13928 0.00008 -0.00007 0.00493 0.00487 -3.13441 D16 0.00067 0.00002 -0.00011 0.00137 0.00127 0.00194 D17 0.00882 -0.00002 0.00022 -0.00081 -0.00059 0.00823 D18 -3.13441 -0.00008 0.00018 -0.00437 -0.00419 -3.13860 D19 -3.13906 -0.00006 0.00005 -0.00338 -0.00330 3.14082 D20 0.00622 -0.00011 -0.00033 -0.00664 -0.00695 -0.00073 D21 -0.00394 0.00005 -0.00024 0.00236 0.00212 -0.00181 D22 3.14135 -0.00000 -0.00062 -0.00090 -0.00153 3.13982 D23 -0.00694 -0.00003 -0.00003 -0.00131 -0.00134 -0.00828 D24 3.13771 -0.00003 -0.00004 -0.00148 -0.00151 3.13620 D25 3.13628 0.00004 0.00000 0.00222 0.00223 3.13851 D26 -0.00225 0.00004 -0.00000 0.00206 0.00205 -0.00020 D27 0.00011 0.00004 -0.00014 0.00199 0.00184 0.00196 D28 -3.13932 0.00000 -0.00001 0.00008 0.00007 -3.13925 D29 3.13865 0.00004 -0.00013 0.00215 0.00202 3.14067 D30 -0.00079 0.00000 -0.00000 0.00024 0.00024 -0.00054 D31 0.00479 -0.00001 0.00012 -0.00043 -0.00031 0.00448 D32 -3.13877 -0.00002 0.00022 -0.00088 -0.00066 -3.13944 D33 -3.13896 0.00003 -0.00001 0.00148 0.00147 -3.13749 D34 0.00066 0.00002 0.00008 0.00103 0.00111 0.00177 D35 -0.00271 -0.00004 0.00007 -0.00175 -0.00168 -0.00439 D36 3.13521 0.00001 0.00045 0.00150 0.00196 3.13716 D37 3.14085 -0.00002 -0.00002 -0.00130 -0.00132 3.13954 D38 -0.00441 0.00003 0.00036 0.00195 0.00231 -0.00210 D39 -3.09380 0.00004 0.00045 -0.00045 -0.00001 -3.09381 D40 0.01722 0.00015 0.00013 0.00874 0.00888 0.02610 Item Value Threshold Converged? Maximum Force 0.001874 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.169683 0.001800 NO RMS Displacement 0.027388 0.001200 NO Predicted change in Energy=-8.751544D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006013 -0.004452 0.017517 2 6 0 0.007881 0.005706 1.490884 3 6 0 1.124913 0.008490 2.319759 4 6 0 2.450492 -0.020662 1.784364 5 6 0 3.534345 -0.025697 2.625066 6 6 0 3.339922 0.007870 4.011053 7 6 0 2.056179 0.044465 4.566623 8 6 0 0.961130 0.042365 3.741042 9 1 0 -0.030698 0.066481 4.170579 10 1 0 1.930776 0.071989 5.639825 11 1 0 4.201530 0.005810 4.666814 12 1 0 4.536612 -0.052761 2.221193 13 1 0 2.605890 -0.043731 0.717018 14 6 0 -1.372449 0.102323 2.094556 15 8 0 -1.939876 1.161494 2.132454 16 8 0 -1.837284 -1.064235 2.517879 17 1 0 -2.743903 -0.951543 2.856597 18 1 0 -0.557949 0.876988 -0.327674 19 1 0 0.974280 -0.025942 -0.441773 20 1 0 -0.592440 -0.865538 -0.324936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473468 0.000000 3 C 2.565049 1.390971 0.000000 4 C 3.025959 2.460321 1.429915 0.000000 5 C 4.397033 3.704498 2.428939 1.371693 0.000000 6 C 5.209968 4.177769 2.786888 2.397925 1.399960 7 C 4.994937 3.695565 2.432479 2.810816 2.441217 8 C 3.847362 2.444021 1.431090 2.459829 2.805614 9 H 4.153742 2.680662 2.182736 3.443533 3.886726 10 H 5.947045 4.573361 3.417059 3.891435 3.416101 11 H 6.270526 5.260535 3.869658 3.372737 2.148223 12 H 5.049155 4.587612 3.413673 2.131607 1.080919 13 H 2.704234 2.711266 2.182842 1.078847 2.122028 14 C 2.488502 1.509657 2.509250 3.837476 4.937050 15 O 3.093900 2.353978 3.279852 4.560042 5.623094 16 O 3.275440 2.367304 3.156675 4.473490 5.472152 17 H 4.056279 3.217734 4.022138 5.384976 6.350370 18 H 1.095777 2.094385 3.255029 3.783808 5.126440 19 H 1.082766 2.161040 2.765852 2.671127 3.994927 20 H 1.096649 2.101583 3.272252 3.797683 5.141809 6 7 8 9 10 6 C 0.000000 7 C 1.399283 0.000000 8 C 2.394315 1.371394 0.000000 9 H 3.374902 2.124239 1.081114 0.000000 10 H 2.154693 1.080855 2.132245 2.450733 0.000000 11 H 1.082772 2.148037 3.370249 4.261653 2.471326 12 H 2.153914 3.415120 3.886266 4.967359 4.300348 13 H 3.375224 3.889656 3.443454 4.346359 4.970232 14 C 5.088057 4.227287 2.856589 2.472135 4.845735 15 O 5.721559 4.810549 3.500834 2.999661 5.335786 16 O 5.493854 4.537138 3.248355 2.696978 5.023527 17 H 6.266272 5.192014 3.936670 3.181887 5.535937 18 H 5.896891 5.610785 4.422516 4.601000 6.515583 19 H 5.042328 5.124402 4.183394 4.721474 6.157136 20 H 5.918370 5.636545 4.446351 4.625350 6.544001 11 12 13 14 15 11 H 0.000000 12 H 2.469165 0.000000 13 H 4.260213 2.447512 0.000000 14 C 6.139631 5.912453 4.212615 0.000000 15 O 6.743549 6.589931 4.911213 1.202186 0.000000 16 O 6.498476 6.460469 4.901666 1.325192 2.261183 17 H 7.241025 7.363250 5.832856 1.890033 2.373978 18 H 6.953884 5.771976 3.456730 2.670340 2.836000 19 H 6.042667 4.447732 2.001316 3.457825 4.065581 20 H 6.975597 5.783645 3.462708 2.720131 3.458787 16 17 18 19 20 16 O 0.000000 17 H 0.974365 0.000000 18 H 3.674537 4.273348 0.000000 19 H 4.212183 5.055776 1.782141 0.000000 20 H 3.109777 3.841659 1.742870 1.781343 0.000000 Stoichiometry C9H9O2(1+) Framework group C1[X(C9H9O2)] Deg. of freedom 54 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 -1.495914 2.012447 -0.068503 2 6 0 -0.953765 0.643037 -0.024944 3 6 0 0.386409 0.271085 -0.005312 4 6 0 1.431356 1.246197 -0.048923 5 6 0 2.744866 0.851119 -0.036781 6 6 0 3.061066 -0.511098 0.028562 7 6 0 2.062362 -1.489840 0.080000 8 6 0 0.743881 -1.113048 0.061087 9 1 0 -0.027589 -1.869602 0.096678 10 1 0 2.330658 -2.535570 0.132085 11 1 0 4.100717 -0.813409 0.039872 12 1 0 3.535316 1.587416 -0.074756 13 1 0 1.193126 2.297337 -0.096474 14 6 0 -2.025720 -0.413976 0.087760 15 8 0 -2.548551 -0.630099 1.148510 16 8 0 -2.299854 -1.001360 -1.068079 17 1 0 -3.025005 -1.640638 -0.946144 18 1 0 -2.140740 2.155429 0.805844 19 1 0 -0.745914 2.792673 -0.102124 20 1 0 -2.160588 2.102493 -0.936109 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1876418 0.7655059 0.6263113 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.5629507540 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. 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 -1.495914 2.012447 -0.068503 2 C 2 1.9255 1.100 -0.953765 0.643037 -0.024944 3 C 3 1.9255 1.100 0.386409 0.271085 -0.005312 4 C 4 1.9255 1.100 1.431356 1.246197 -0.048923 5 C 5 1.9255 1.100 2.744866 0.851119 -0.036781 6 C 6 1.9255 1.100 3.061066 -0.511098 0.028562 7 C 7 1.9255 1.100 2.062362 -1.489840 0.080000 8 C 8 1.9255 1.100 0.743881 -1.113048 0.061087 9 H 9 1.4430 1.100 -0.027589 -1.869602 0.096678 10 H 10 1.4430 1.100 2.330658 -2.535570 0.132085 11 H 11 1.4430 1.100 4.100717 -0.813409 0.039872 12 H 12 1.4430 1.100 3.535316 1.587416 -0.074756 13 H 13 1.4430 1.100 1.193126 2.297337 -0.096474 14 C 14 1.9255 1.100 -2.025720 -0.413976 0.087760 15 O 15 1.7500 1.100 -2.548551 -0.630099 1.148510 16 O 16 1.7500 1.100 -2.299854 -1.001360 -1.068079 17 H 17 1.4430 1.100 -3.025005 -1.640638 -0.946144 18 H 18 1.4430 1.100 -2.140740 2.155429 0.805844 19 H 19 1.4430 1.100 -0.745914 2.792673 -0.102124 20 H 20 1.4430 1.100 -2.160588 2.102493 -0.936109 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.39D-06 NBF= 351 NBsUse= 350 1.00D-06 EigRej= 7.12D-07 NBFU= 350 Initial guess from the checkpoint file: "/scratch/webmo-13362/556667/Gau-8963.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999945 -0.010072 -0.002982 0.000189 Ang= -1.20 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= 8316675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1656 455. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 7.03D-15 for 841 802. Error on total polarization charges = 0.00992 SCF Done: E(RB3LYP) = -498.778831211 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0041 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 0.000059159 -0.000522096 0.000392053 2 6 -0.000606914 -0.000242092 -0.001124195 3 6 0.000338930 0.000454834 0.000245950 4 6 -0.000504959 -0.000111087 -0.000413147 5 6 0.000478708 0.000019045 0.000004656 6 6 0.000374324 -0.000037024 0.000254609 7 6 0.000047814 -0.000006898 0.000679735 8 6 -0.000439222 -0.000139398 -0.000153995 9 1 -0.000233526 0.000040069 0.000182670 10 1 -0.000015946 -0.000008956 0.000298354 11 1 0.000225227 0.000014478 0.000170162 12 1 0.000273778 -0.000014347 -0.000136584 13 1 -0.000107070 -0.000012595 -0.000587317 14 6 0.000381876 -0.000523046 0.001435518 15 8 -0.000490000 0.001259302 -0.000257399 16 8 0.000627907 -0.000367439 -0.000804386 17 1 -0.000698009 -0.000035112 0.000341060 18 1 -0.000125894 0.000340609 -0.000228516 19 1 0.000617228 0.000114831 -0.000227633 20 1 -0.000203411 -0.000223080 -0.000071597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001435518 RMS 0.000440945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001322602 RMS 0.000344833 Search for a local minimum. Step number 3 out of a maximum of 101 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= -1.08D-04 DEPred=-8.75D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 8.4853D-01 4.5900D-01 Trust test= 1.23D+00 RLast= 1.53D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00224 0.01020 0.01290 0.01573 0.01659 Eigenvalues --- 0.01822 0.01940 0.01996 0.02016 0.02126 Eigenvalues --- 0.02130 0.02168 0.02218 0.02234 0.02632 Eigenvalues --- 0.06964 0.07901 0.15778 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16023 Eigenvalues --- 0.16173 0.21975 0.22000 0.23424 0.24047 Eigenvalues --- 0.24979 0.24997 0.25185 0.30111 0.32236 Eigenvalues --- 0.33748 0.33933 0.34727 0.35326 0.35436 Eigenvalues --- 0.35510 0.35568 0.35899 0.36788 0.38095 Eigenvalues --- 0.39943 0.43732 0.44681 0.46932 0.47090 Eigenvalues --- 0.51337 0.56674 0.60819 1.06009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.25092792D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.28847 -1.28847 Iteration 1 RMS(Cart)= 0.03998029 RMS(Int)= 0.00152645 Iteration 2 RMS(Cart)= 0.00215140 RMS(Int)= 0.00005539 Iteration 3 RMS(Cart)= 0.00000465 RMS(Int)= 0.00005533 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78445 0.00015 -0.00196 0.00005 -0.00192 2.78253 R2 2.07072 0.00041 -0.00019 0.00095 0.00076 2.07148 R3 2.04613 0.00066 -0.00194 0.00253 0.00059 2.04672 R4 2.07237 0.00030 -0.00073 0.00086 0.00013 2.07250 R5 2.62855 0.00068 -0.00063 0.00070 0.00006 2.62862 R6 2.85284 0.00045 -0.00329 0.00284 -0.00045 2.85239 R7 2.70215 0.00018 -0.00028 -0.00064 -0.00092 2.70123 R8 2.70437 0.00066 -0.00259 0.00209 -0.00050 2.70387 R9 2.59212 0.00095 -0.00049 0.00116 0.00067 2.59280 R10 2.03872 0.00056 -0.00122 0.00193 0.00071 2.03944 R11 2.64554 0.00079 -0.00116 0.00158 0.00042 2.64596 R12 2.04264 0.00030 -0.00061 0.00070 0.00008 2.04272 R13 2.64426 0.00075 -0.00071 0.00121 0.00050 2.64476 R14 2.04614 0.00028 -0.00059 0.00066 0.00007 2.04622 R15 2.59156 0.00093 -0.00121 0.00152 0.00030 2.59186 R16 2.04252 0.00030 -0.00062 0.00071 0.00009 2.04261 R17 2.04301 0.00029 0.00073 0.00003 0.00076 2.04377 R18 2.27180 0.00132 -0.00307 0.00191 -0.00116 2.27065 R19 2.50425 0.00025 -0.00305 0.00133 -0.00172 2.50253 R20 1.84128 0.00075 -0.00345 0.00257 -0.00088 1.84040 A1 1.89041 0.00015 0.00231 -0.00017 0.00214 1.89255 A2 1.99957 -0.00013 0.00177 -0.00253 -0.00077 1.99880 A3 1.89938 0.00001 0.00070 -0.00002 0.00067 1.90006 A4 1.91597 -0.00010 -0.00211 0.00016 -0.00195 1.91402 A5 1.83785 -0.00002 -0.00367 0.00192 -0.00175 1.83610 A6 1.91356 0.00009 0.00058 0.00100 0.00158 1.91514 A7 2.21861 -0.00058 0.00900 -0.00765 0.00134 2.21995 A8 1.97324 0.00076 0.00135 0.00353 0.00488 1.97812 A9 2.08961 -0.00018 -0.01067 0.00452 -0.00616 2.08346 A10 2.11917 -0.00063 0.00789 -0.00750 0.00037 2.11954 A11 2.09434 0.00045 -0.00734 0.00632 -0.00104 2.09330 A12 2.06967 0.00019 -0.00052 0.00118 0.00065 2.07032 A13 2.09797 -0.00006 -0.00015 -0.00047 -0.00062 2.09735 A14 2.09948 -0.00016 0.00081 -0.00165 -0.00084 2.09865 A15 2.08572 0.00022 -0.00068 0.00213 0.00145 2.08717 A16 2.09088 0.00002 0.00011 0.00013 0.00024 2.09112 A17 2.09873 -0.00003 0.00064 -0.00050 0.00014 2.09887 A18 2.09357 0.00000 -0.00075 0.00037 -0.00038 2.09319 A19 2.11895 -0.00003 -0.00012 0.00021 0.00008 2.11903 A20 2.08177 0.00003 0.00019 -0.00006 0.00013 2.08190 A21 2.08246 0.00000 -0.00006 -0.00015 -0.00021 2.08225 A22 2.08691 -0.00012 -0.00053 -0.00027 -0.00080 2.08611 A23 2.09594 0.00005 -0.00029 0.00031 0.00003 2.09597 A24 2.10034 0.00007 0.00081 -0.00004 0.00077 2.10110 A25 2.10195 0.00000 0.00121 -0.00075 0.00046 2.10241 A26 2.09452 0.00007 -0.00140 0.00152 0.00011 2.09464 A27 2.08671 -0.00007 0.00019 -0.00076 -0.00058 2.08614 A28 2.09503 -0.00007 0.00071 -0.00072 -0.00031 2.09473 A29 1.97373 -0.00047 -0.00527 0.00074 -0.00483 1.96890 A30 2.21422 0.00053 0.00482 -0.00106 0.00346 2.21768 A31 1.91305 0.00028 0.00187 0.00237 0.00424 1.91729 D1 -2.12905 0.00004 0.00142 -0.00260 -0.00118 -2.13023 D2 0.94857 0.00006 -0.00510 0.00503 -0.00007 0.94850 D3 0.01597 -0.00006 0.00164 -0.00427 -0.00262 0.01335 D4 3.09359 -0.00004 -0.00487 0.00337 -0.00151 3.09208 D5 2.16469 -0.00002 0.00417 -0.00476 -0.00058 2.16411 D6 -1.04087 -0.00000 -0.00235 0.00288 0.00052 -1.04034 D7 -0.01798 0.00008 -0.00967 0.00847 -0.00120 -0.01919 D8 3.12254 0.00015 -0.00251 0.00945 0.00694 3.12948 D9 -3.09180 0.00003 -0.00319 0.00045 -0.00275 -3.09454 D10 0.04873 0.00010 0.00397 0.00143 0.00540 0.05413 D11 -1.36483 0.00004 -0.09975 0.01857 -0.08122 -1.44605 D12 1.75672 -0.00046 -0.08908 -0.03345 -0.12252 1.63420 D13 1.71803 0.00004 -0.10503 0.02509 -0.07995 1.63809 D14 -1.44360 -0.00046 -0.09435 -0.02694 -0.12125 -1.56485 D15 -3.13441 0.00002 0.00628 -0.00155 0.00476 -3.12965 D16 0.00194 0.00005 0.00164 0.00273 0.00439 0.00634 D17 0.00823 -0.00005 -0.00076 -0.00252 -0.00328 0.00495 D18 -3.13860 -0.00002 -0.00540 0.00176 -0.00364 3.14094 D19 3.14082 -0.00005 -0.00426 -0.00115 -0.00538 3.13543 D20 -0.00073 -0.00005 -0.00896 0.00066 -0.00828 -0.00901 D21 -0.00181 0.00002 0.00274 -0.00021 0.00253 0.00072 D22 3.13982 0.00002 -0.00197 0.00161 -0.00036 3.13946 D23 -0.00828 0.00004 -0.00173 0.00350 0.00177 -0.00651 D24 3.13620 0.00003 -0.00195 0.00283 0.00088 3.13708 D25 3.13851 0.00001 0.00287 -0.00074 0.00214 3.14065 D26 -0.00020 0.00000 0.00265 -0.00140 0.00125 0.00105 D27 0.00196 -0.00001 0.00238 -0.00182 0.00056 0.00251 D28 -3.13925 -0.00001 0.00009 -0.00034 -0.00026 -3.13951 D29 3.14067 0.00000 0.00260 -0.00116 0.00144 -3.14107 D30 -0.00054 0.00001 0.00031 0.00032 0.00063 0.00009 D31 0.00448 -0.00002 -0.00040 -0.00091 -0.00131 0.00317 D32 -3.13944 -0.00001 -0.00086 -0.00011 -0.00096 -3.14040 D33 -3.13749 -0.00002 0.00189 -0.00238 -0.00050 -3.13799 D34 0.00177 -0.00002 0.00143 -0.00158 -0.00015 0.00162 D35 -0.00439 0.00001 -0.00216 0.00187 -0.00028 -0.00467 D36 3.13716 0.00001 0.00252 0.00006 0.00259 3.13976 D37 3.13954 0.00000 -0.00170 0.00107 -0.00063 3.13890 D38 -0.00210 0.00000 0.00298 -0.00074 0.00225 0.00015 D39 -3.09381 0.00025 -0.00001 0.02430 0.02432 -3.06949 D40 0.02610 -0.00030 0.01144 -0.03198 -0.02057 0.00553 Item Value Threshold Converged? Maximum Force 0.001323 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.195097 0.001800 NO RMS Displacement 0.040075 0.001200 NO Predicted change in Energy=-6.504069D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013903 -0.017645 0.029930 2 6 0 0.008415 0.005352 1.502035 3 6 0 1.129098 0.015157 2.325970 4 6 0 2.452040 -0.020367 1.785761 5 6 0 3.538920 -0.023836 2.623137 6 6 0 3.349406 0.015448 4.009875 7 6 0 2.067482 0.055595 4.570039 8 6 0 0.970005 0.052878 3.747421 9 1 0 -0.020662 0.082177 4.180316 10 1 0 1.945939 0.086616 5.643637 11 1 0 4.213258 0.014339 4.662744 12 1 0 4.539891 -0.054892 2.216229 13 1 0 2.602355 -0.049839 0.717461 14 6 0 -1.365304 0.105896 2.119396 15 8 0 -1.897667 1.177404 2.230039 16 8 0 -1.880770 -1.076291 2.420136 17 1 0 -2.789206 -0.965911 2.753356 18 1 0 -0.568549 0.859881 -0.322095 19 1 0 0.964424 -0.040775 -0.434187 20 1 0 -0.601837 -0.881768 -0.302357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472453 0.000000 3 C 2.565019 1.391005 0.000000 4 C 3.027180 2.460176 1.429428 0.000000 5 C 4.398557 3.704346 2.428388 1.372049 0.000000 6 C 5.210845 4.177510 2.786630 2.398590 1.400180 7 C 4.995008 3.695257 2.432703 2.811736 2.441694 8 C 3.846139 2.443086 1.430824 2.459656 2.805214 9 H 4.151592 2.679541 2.182897 3.443641 3.886729 10 H 5.946894 4.573125 3.417492 3.892402 3.416608 11 H 6.271593 5.260310 3.869439 3.373444 2.148532 12 H 5.051566 4.587806 3.413276 2.132044 1.080963 13 H 2.705279 2.710557 2.182203 1.079225 2.123542 14 C 2.491468 1.509420 2.504585 3.833976 4.931734 15 O 3.133240 2.353051 3.243660 4.533431 5.581575 16 O 3.212321 2.362600 3.203034 4.504514 5.524663 17 H 4.002320 3.214940 4.061805 5.413036 6.399190 18 H 1.096178 2.095366 3.256964 3.787064 5.130950 19 H 1.083080 2.159869 2.765630 2.672374 3.996941 20 H 1.096718 2.101242 3.272417 3.798475 5.142026 6 7 8 9 10 6 C 0.000000 7 C 1.399545 0.000000 8 C 2.394125 1.371555 0.000000 9 H 3.375035 2.124366 1.081516 0.000000 10 H 2.154985 1.080901 2.132891 2.451295 0.000000 11 H 1.082810 2.148174 3.370162 4.261856 2.471459 12 H 2.153919 3.415470 3.885904 4.967400 4.300667 13 H 3.376735 3.890959 3.443221 4.346148 4.971590 14 C 5.080412 4.218080 2.847270 2.460898 4.835802 15 O 5.661249 4.738825 3.433737 2.919975 5.255072 16 O 5.574397 4.635939 3.341201 2.810744 5.136829 17 H 6.342276 5.285000 4.019672 3.286265 5.646515 18 H 5.901645 5.615025 4.424857 4.601816 6.520012 19 H 5.043906 5.125260 4.182660 4.720079 6.157884 20 H 5.917150 5.634195 4.443529 4.621830 6.540931 11 12 13 14 15 11 H 0.000000 12 H 2.469194 0.000000 13 H 4.261970 2.449566 0.000000 14 C 6.131668 5.908177 4.210937 0.000000 15 O 6.679385 6.554456 4.903490 1.201575 0.000000 16 O 6.584522 6.504592 4.904193 1.324279 2.261761 17 H 7.324012 7.405006 5.835493 1.891606 2.379601 18 H 6.959112 5.777201 3.458742 2.676601 2.894956 19 H 6.044556 4.450714 2.002296 3.459758 4.095562 20 H 6.974265 5.784839 3.463954 2.724564 3.511751 16 17 18 19 20 16 O 0.000000 17 H 0.973897 0.000000 18 H 3.604236 4.209898 0.000000 19 H 4.161079 5.010593 1.781503 0.000000 20 H 3.014212 3.758862 1.742079 1.782645 0.000000 Stoichiometry C9H9O2(1+) Framework group C1[X(C9H9O2)] Deg. of freedom 54 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 -1.497991 2.005311 -0.031344 2 6 0 -0.951506 0.638229 -0.007664 3 6 0 0.389498 0.268776 0.002617 4 6 0 1.432346 1.245741 -0.033045 5 6 0 2.746578 0.851657 -0.036035 6 6 0 3.064710 -0.511318 0.003876 7 6 0 2.067300 -1.492275 0.044173 8 6 0 0.748440 -1.115762 0.040983 9 1 0 -0.022353 -1.873845 0.070398 10 1 0 2.337112 -2.538486 0.075681 11 1 0 4.104734 -0.812694 0.003141 12 1 0 3.536276 1.589144 -0.067195 13 1 0 1.191301 2.297276 -0.062999 14 6 0 -2.014251 -0.428907 0.093050 15 8 0 -2.472274 -0.721916 1.164564 16 8 0 -2.388062 -0.894355 -1.089041 17 1 0 -3.117656 -1.529939 -0.978583 18 1 0 -2.141986 2.136436 0.845972 19 1 0 -0.749874 2.788153 -0.054606 20 1 0 -2.165606 2.105412 -0.895671 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1934003 0.7625011 0.6266206 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.4711800220 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. 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 -1.497991 2.005311 -0.031344 2 C 2 1.9255 1.100 -0.951506 0.638229 -0.007664 3 C 3 1.9255 1.100 0.389498 0.268776 0.002617 4 C 4 1.9255 1.100 1.432346 1.245741 -0.033045 5 C 5 1.9255 1.100 2.746578 0.851657 -0.036035 6 C 6 1.9255 1.100 3.064710 -0.511318 0.003876 7 C 7 1.9255 1.100 2.067300 -1.492275 0.044173 8 C 8 1.9255 1.100 0.748440 -1.115762 0.040983 9 H 9 1.4430 1.100 -0.022353 -1.873845 0.070398 10 H 10 1.4430 1.100 2.337112 -2.538486 0.075681 11 H 11 1.4430 1.100 4.104734 -0.812694 0.003141 12 H 12 1.4430 1.100 3.536276 1.589144 -0.067195 13 H 13 1.4430 1.100 1.191301 2.297276 -0.062999 14 C 14 1.9255 1.100 -2.014251 -0.428907 0.093050 15 O 15 1.7500 1.100 -2.472274 -0.721916 1.164564 16 O 16 1.7500 1.100 -2.388062 -0.894355 -1.089041 17 H 17 1.4430 1.100 -3.117656 -1.529939 -0.978583 18 H 18 1.4430 1.100 -2.141986 2.136436 0.845972 19 H 19 1.4430 1.100 -0.749874 2.788153 -0.054606 20 H 20 1.4430 1.100 -2.165606 2.105412 -0.895671 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.36D-06 NBF= 351 NBsUse= 350 1.00D-06 EigRej= 6.97D-07 NBFU= 350 Initial guess from the checkpoint file: "/scratch/webmo-13362/556667/Gau-8963.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.014076 -0.004372 0.000527 Ang= -1.69 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= 8286732. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1338 1130. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 6.70D-15 for 876 803. Error on total polarization charges = 0.00993 SCF Done: E(RB3LYP) = -498.778838135 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0041 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 -0.000314954 -0.000354336 -0.000177330 2 6 0.000252886 0.000123007 0.001258744 3 6 0.000662789 0.000006299 -0.000054871 4 6 -0.000269900 -0.000068333 -0.000349958 5 6 0.000428557 0.000019130 0.000004118 6 6 0.000239423 -0.000045032 0.000128600 7 6 0.000162694 -0.000047166 0.000412751 8 6 -0.000539330 0.000038171 0.000037434 9 1 -0.000155524 0.000025764 0.000117794 10 1 -0.000056403 -0.000021773 0.000249000 11 1 0.000218303 0.000027135 0.000124827 12 1 0.000244846 -0.000013316 -0.000139731 13 1 0.000017792 0.000036955 -0.000320763 14 6 -0.000970734 -0.001530943 -0.004008677 15 8 -0.000624826 0.002201519 0.001744417 16 8 0.001284601 -0.000700625 0.000641099 17 1 -0.000935105 0.000208134 0.000552874 18 1 -0.000051047 0.000315647 -0.000126757 19 1 0.000455440 0.000029947 -0.000151021 20 1 -0.000049506 -0.000250183 0.000057449 ------------------------------------------------------------------- Cartesian Forces: Max 0.004008677 RMS 0.000769159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002395186 RMS 0.000460853 Search for a local minimum. Step number 4 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.92D-06 DEPred=-6.50D-05 R= 1.06D-01 Trust test= 1.06D-01 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00087 0.01020 0.01310 0.01654 0.01818 Eigenvalues --- 0.01936 0.01996 0.02016 0.02126 0.02130 Eigenvalues --- 0.02148 0.02217 0.02234 0.02629 0.04764 Eigenvalues --- 0.06967 0.07909 0.15789 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16041 Eigenvalues --- 0.16202 0.21991 0.22004 0.23431 0.24292 Eigenvalues --- 0.24981 0.25096 0.25508 0.30397 0.32999 Eigenvalues --- 0.33740 0.33932 0.34784 0.35330 0.35464 Eigenvalues --- 0.35510 0.35580 0.35934 0.36922 0.38051 Eigenvalues --- 0.40495 0.43754 0.44309 0.46906 0.47096 Eigenvalues --- 0.51458 0.54003 0.59794 1.05308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.66577370D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.50134 1.19192 -0.69327 Iteration 1 RMS(Cart)= 0.00569271 RMS(Int)= 0.00003800 Iteration 2 RMS(Cart)= 0.00005092 RMS(Int)= 0.00001670 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78253 0.00041 -0.00010 0.00094 0.00084 2.78337 R2 2.07148 0.00032 -0.00048 0.00106 0.00058 2.07206 R3 2.04672 0.00048 -0.00134 0.00224 0.00090 2.04763 R4 2.07250 0.00020 -0.00046 0.00093 0.00047 2.07297 R5 2.62862 0.00089 -0.00037 0.00147 0.00110 2.62972 R6 2.85239 0.00069 -0.00155 0.00261 0.00106 2.85346 R7 2.70123 0.00039 0.00031 0.00033 0.00064 2.70187 R8 2.70387 0.00058 -0.00114 0.00217 0.00103 2.70490 R9 2.59280 0.00069 -0.00060 0.00162 0.00102 2.59382 R10 2.03944 0.00031 -0.00101 0.00168 0.00066 2.04010 R11 2.64596 0.00053 -0.00083 0.00177 0.00094 2.64690 R12 2.04272 0.00028 -0.00037 0.00089 0.00052 2.04324 R13 2.64476 0.00061 -0.00063 0.00158 0.00095 2.64571 R14 2.04622 0.00025 -0.00035 0.00083 0.00048 2.04670 R15 2.59186 0.00076 -0.00080 0.00189 0.00109 2.59295 R16 2.04261 0.00026 -0.00038 0.00088 0.00050 2.04311 R17 2.04377 0.00019 0.00002 0.00036 0.00038 2.04415 R18 2.27065 0.00240 -0.00107 0.00233 0.00125 2.27190 R19 2.50253 0.00058 -0.00078 0.00143 0.00064 2.50317 R20 1.84040 0.00108 -0.00142 0.00257 0.00115 1.84155 A1 1.89255 0.00009 0.00018 -0.00000 0.00017 1.89272 A2 1.99880 -0.00011 0.00133 -0.00164 -0.00031 1.99850 A3 1.90006 -0.00014 0.00004 -0.00018 -0.00014 1.89991 A4 1.91402 -0.00004 -0.00017 -0.00011 -0.00027 1.91375 A5 1.83610 0.00014 -0.00110 0.00169 0.00058 1.83669 A6 1.91514 0.00008 -0.00048 0.00052 0.00004 1.91518 A7 2.21995 -0.00060 0.00417 -0.00541 -0.00124 2.21871 A8 1.97812 -0.00020 -0.00171 0.00182 0.00011 1.97823 A9 2.08346 0.00081 -0.00267 0.00390 0.00123 2.08469 A10 2.11954 -0.00032 0.00406 -0.00497 -0.00092 2.11862 A11 2.09330 0.00024 -0.00343 0.00423 0.00078 2.09409 A12 2.07032 0.00007 -0.00060 0.00074 0.00013 2.07045 A13 2.09735 0.00004 0.00023 -0.00022 0.00001 2.09736 A14 2.09865 -0.00004 0.00086 -0.00108 -0.00023 2.09842 A15 2.08717 0.00000 -0.00109 0.00131 0.00022 2.08739 A16 2.09112 -0.00003 -0.00006 0.00005 -0.00001 2.09111 A17 2.09887 -0.00001 0.00028 -0.00036 -0.00008 2.09879 A18 2.09319 0.00004 -0.00021 0.00031 0.00010 2.09329 A19 2.11903 0.00000 -0.00011 0.00011 0.00000 2.11903 A20 2.08190 -0.00002 0.00004 -0.00006 -0.00002 2.08188 A21 2.08225 0.00002 0.00007 -0.00005 0.00002 2.08227 A22 2.08611 0.00000 0.00011 -0.00012 -0.00000 2.08611 A23 2.09597 0.00004 -0.00017 0.00026 0.00009 2.09606 A24 2.10110 -0.00004 0.00005 -0.00014 -0.00008 2.10102 A25 2.10241 -0.00009 0.00042 -0.00054 -0.00012 2.10229 A26 2.09464 0.00008 -0.00081 0.00099 0.00018 2.09481 A27 2.08614 0.00000 0.00039 -0.00044 -0.00006 2.08608 A28 2.09473 0.00046 0.00054 0.00007 0.00069 2.09541 A29 1.96890 -0.00027 -0.00043 0.00031 -0.00004 1.96886 A30 2.21768 -0.00007 0.00087 -0.00027 0.00068 2.21836 A31 1.91729 -0.00011 -0.00111 0.00080 -0.00031 1.91698 D1 -2.13023 -0.00001 0.00135 -0.00224 -0.00088 -2.13111 D2 0.94850 0.00012 -0.00271 0.00390 0.00118 0.94968 D3 0.01335 -0.00007 0.00219 -0.00351 -0.00132 0.01203 D4 3.09208 0.00007 -0.00187 0.00263 0.00075 3.09283 D5 2.16411 -0.00014 0.00253 -0.00413 -0.00159 2.16252 D6 -1.04034 -0.00001 -0.00152 0.00201 0.00048 -1.03986 D7 -0.01919 0.00012 -0.00460 0.00734 0.00274 -0.01645 D8 3.12948 0.00016 -0.00481 0.00850 0.00369 3.13317 D9 -3.09454 0.00002 -0.00035 0.00096 0.00060 -3.09394 D10 0.05413 0.00006 -0.00056 0.00211 0.00155 0.05568 D11 -1.44605 -0.00109 -0.01317 -0.00372 -0.01690 -1.46295 D12 1.63420 0.00084 0.01317 -0.00199 0.01116 1.64536 D13 1.63809 -0.00102 -0.01664 0.00153 -0.01510 1.62299 D14 -1.56485 0.00090 0.00970 0.00326 0.01296 -1.55189 D15 -3.12965 0.00003 0.00100 -0.00056 0.00047 -3.12918 D16 0.00634 0.00006 -0.00131 0.00256 0.00128 0.00762 D17 0.00495 -0.00001 0.00123 -0.00169 -0.00047 0.00449 D18 3.14094 0.00002 -0.00109 0.00143 0.00034 3.14128 D19 3.13543 -0.00007 0.00039 -0.00161 -0.00119 3.13425 D20 -0.00901 -0.00003 -0.00069 0.00035 -0.00032 -0.00933 D21 0.00072 -0.00003 0.00021 -0.00046 -0.00026 0.00046 D22 3.13946 0.00001 -0.00088 0.00150 0.00062 3.14008 D23 -0.00651 0.00003 -0.00181 0.00257 0.00076 -0.00575 D24 3.13708 0.00002 -0.00149 0.00202 0.00053 3.13761 D25 3.14065 0.00000 0.00048 -0.00052 -0.00004 3.14061 D26 0.00105 -0.00001 0.00080 -0.00108 -0.00027 0.00078 D27 0.00251 -0.00002 0.00100 -0.00135 -0.00036 0.00216 D28 -3.13951 -0.00001 0.00018 -0.00028 -0.00011 -3.13962 D29 -3.14107 -0.00001 0.00068 -0.00081 -0.00012 -3.14120 D30 0.00009 0.00001 -0.00015 0.00026 0.00012 0.00021 D31 0.00317 -0.00002 0.00044 -0.00080 -0.00037 0.00280 D32 -3.14040 -0.00001 0.00002 -0.00026 -0.00023 -3.14064 D33 -3.13799 -0.00003 0.00126 -0.00187 -0.00061 -3.13860 D34 0.00162 -0.00002 0.00084 -0.00133 -0.00048 0.00114 D35 -0.00467 0.00004 -0.00102 0.00167 0.00066 -0.00401 D36 3.13976 0.00000 0.00006 -0.00028 -0.00021 3.13955 D37 3.13890 0.00004 -0.00060 0.00113 0.00053 3.13943 D38 0.00015 -0.00001 0.00048 -0.00083 -0.00034 -0.00019 D39 -3.06949 -0.00122 -0.01213 -0.00512 -0.01725 -3.08675 D40 0.00553 0.00089 0.01641 -0.00322 0.01320 0.01872 Item Value Threshold Converged? Maximum Force 0.002395 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.034697 0.001800 NO RMS Displacement 0.005693 0.001200 NO Predicted change in Energy=-5.976577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011176 -0.018896 0.026099 2 6 0 0.007307 0.006502 1.498662 3 6 0 1.127323 0.016302 2.324481 4 6 0 2.450837 -0.018413 1.784720 5 6 0 3.537766 -0.022515 2.622914 6 6 0 3.347511 0.014410 4.010118 7 6 0 2.064844 0.053232 4.569938 8 6 0 0.967311 0.051978 3.746431 9 1 0 -0.023736 0.080054 4.179038 10 1 0 1.942651 0.082214 5.643788 11 1 0 4.211274 0.012714 4.663525 12 1 0 4.539155 -0.052470 2.216230 13 1 0 2.601470 -0.046024 0.716061 14 6 0 -1.368542 0.106875 2.112678 15 8 0 -1.895821 1.180185 2.236598 16 8 0 -1.878223 -1.074801 2.426501 17 1 0 -2.782730 -0.963652 2.771717 18 1 0 -0.564752 0.858417 -0.329086 19 1 0 0.968933 -0.042666 -0.435332 20 1 0 -0.598066 -0.884026 -0.306239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472898 0.000000 3 C 2.565147 1.391586 0.000000 4 C 3.025601 2.460343 1.429768 0.000000 5 C 4.397550 3.705256 2.429156 1.372588 0.000000 6 C 5.210978 4.179047 2.787581 2.399478 1.400677 7 C 4.996152 3.697077 2.433595 2.812750 2.442568 8 C 3.847510 2.444615 1.431370 2.460511 2.806257 9 H 4.154137 2.681565 2.183663 3.444701 3.887973 10 H 5.948621 4.575299 3.418611 3.893684 3.417753 11 H 6.271826 5.262104 3.870644 3.374555 2.149174 12 H 5.050081 4.588685 3.414241 2.132706 1.081236 13 H 2.702351 2.710148 2.182661 1.079576 2.124450 14 C 2.492403 1.509983 2.506473 3.835480 4.934464 15 O 3.142608 2.354566 3.240640 4.531476 5.578494 16 O 3.219119 2.363329 3.199097 4.502066 5.520762 17 H 4.014037 3.216547 4.055718 5.409054 6.391913 18 H 1.096486 2.096109 3.257867 3.785602 5.130399 19 H 1.083558 2.160434 2.764983 2.669318 3.994017 20 H 1.096968 2.101710 3.272347 3.797000 5.140743 6 7 8 9 10 6 C 0.000000 7 C 1.400050 0.000000 8 C 2.395056 1.372131 0.000000 9 H 3.376114 2.125015 1.081717 0.000000 10 H 2.155714 1.081168 2.133580 2.451973 0.000000 11 H 1.083065 2.148851 3.371335 4.263164 2.472326 12 H 2.154652 3.416626 3.887223 4.968919 4.302107 13 H 3.378023 3.892324 3.444303 4.347391 4.973226 14 C 5.084287 4.222457 2.851030 2.465576 4.840799 15 O 5.656583 4.733008 3.427824 2.913429 5.248652 16 O 5.567990 4.627587 3.333003 2.800750 5.127250 17 H 6.330094 5.269405 4.005544 3.268321 5.627775 18 H 5.903121 5.618143 4.428025 4.606705 6.524169 19 H 5.042114 5.124738 4.182834 4.721532 6.157874 20 H 5.916562 5.634417 4.444170 4.623529 6.541535 11 12 13 14 15 11 H 0.000000 12 H 2.470022 0.000000 13 H 4.263495 2.450545 0.000000 14 C 6.135962 5.910753 4.211284 0.000000 15 O 6.674547 6.552006 4.903188 1.202237 0.000000 16 O 6.577913 6.501701 4.904247 1.324620 2.263037 17 H 7.310836 7.399245 5.835869 1.892165 2.380965 18 H 6.960733 5.775657 3.454751 2.678266 2.908267 19 H 6.042696 4.447174 1.997722 3.460998 4.103826 20 H 6.973697 5.783198 3.461846 2.725194 3.522948 16 17 18 19 20 16 O 0.000000 17 H 0.974506 0.000000 18 H 3.613281 4.225440 0.000000 19 H 4.166736 5.020792 1.781973 0.000000 20 H 3.023751 3.775303 1.742911 1.783266 0.000000 Stoichiometry C9H9O2(1+) Framework group C1[X(C9H9O2)] Deg. of freedom 54 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 -1.495809 2.010482 -0.034454 2 6 0 -0.953162 0.641453 -0.007596 3 6 0 0.387779 0.269607 0.003363 4 6 0 1.431624 1.246033 -0.031481 5 6 0 2.746078 0.850810 -0.034423 6 6 0 3.063263 -0.512945 0.003814 7 6 0 2.064731 -1.493533 0.042797 8 6 0 0.745614 -1.115818 0.040393 9 1 0 -0.025874 -1.873527 0.068594 10 1 0 2.333702 -2.540279 0.072802 11 1 0 4.103308 -0.815165 0.003028 12 1 0 3.536478 1.587990 -0.064473 13 1 0 1.191072 2.298079 -0.060102 14 6 0 -2.019446 -0.422960 0.092962 15 8 0 -2.468494 -0.725980 1.166233 16 8 0 -2.382859 -0.898940 -1.088559 17 1 0 -3.104736 -1.544065 -0.977346 18 1 0 -2.140238 2.145493 0.842338 19 1 0 -0.744826 2.791218 -0.058380 20 1 0 -2.162096 2.110846 -0.900092 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1867235 0.7635849 0.6268691 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.3453552875 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. 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 -1.495809 2.010482 -0.034454 2 C 2 1.9255 1.100 -0.953162 0.641453 -0.007596 3 C 3 1.9255 1.100 0.387779 0.269607 0.003363 4 C 4 1.9255 1.100 1.431624 1.246033 -0.031481 5 C 5 1.9255 1.100 2.746078 0.850810 -0.034423 6 C 6 1.9255 1.100 3.063263 -0.512945 0.003814 7 C 7 1.9255 1.100 2.064731 -1.493533 0.042797 8 C 8 1.9255 1.100 0.745614 -1.115818 0.040393 9 H 9 1.4430 1.100 -0.025874 -1.873527 0.068594 10 H 10 1.4430 1.100 2.333702 -2.540279 0.072802 11 H 11 1.4430 1.100 4.103308 -0.815165 0.003028 12 H 12 1.4430 1.100 3.536478 1.587990 -0.064473 13 H 13 1.4430 1.100 1.191072 2.298079 -0.060102 14 C 14 1.9255 1.100 -2.019446 -0.422960 0.092962 15 O 15 1.7500 1.100 -2.468494 -0.725980 1.166233 16 O 16 1.7500 1.100 -2.382859 -0.898940 -1.088559 17 H 17 1.4430 1.100 -3.104736 -1.544065 -0.977346 18 H 18 1.4430 1.100 -2.140238 2.145493 0.842338 19 H 19 1.4430 1.100 -0.744826 2.791218 -0.058380 20 H 20 1.4430 1.100 -2.162096 2.110846 -0.900092 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.36D-06 NBF= 351 NBsUse= 350 1.00D-06 EigRej= 7.02D-07 NBFU= 350 Initial guess from the checkpoint file: "/scratch/webmo-13362/556667/Gau-8963.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000150 0.000082 0.000069 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= 8276763. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 865. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1612 284. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 865. Iteration 1 A^-1*A deviation from orthogonality is 1.04D-14 for 852 803. Error on total polarization charges = 0.00995 SCF Done: E(RB3LYP) = -498.778895806 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0041 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 -0.000019609 -0.000198669 -0.000165915 2 6 -0.000202182 -0.000078211 0.000129038 3 6 0.000318319 -0.000018286 0.000149435 4 6 -0.000120952 -0.000012898 -0.000139983 5 6 0.000113136 0.000004208 0.000064016 6 6 0.000036582 -0.000019338 -0.000043618 7 6 0.000103041 -0.000044737 0.000023825 8 6 -0.000241183 0.000023841 0.000043375 9 1 0.000009461 0.000039605 0.000019284 10 1 -0.000028268 -0.000023848 0.000057844 11 1 0.000073426 0.000014887 0.000015338 12 1 0.000065114 -0.000008572 -0.000060052 13 1 0.000035547 0.000037748 -0.000027504 14 6 0.000385942 -0.000626684 -0.000331892 15 8 -0.000630001 0.000942854 0.000307866 16 8 0.000448459 -0.000226633 -0.000257497 17 1 -0.000455280 0.000126507 0.000290027 18 1 -0.000003297 0.000143872 -0.000086415 19 1 0.000104559 0.000026935 -0.000087777 20 1 0.000007186 -0.000102580 0.000100605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942854 RMS 0.000228569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001144071 RMS 0.000164039 Search for a local minimum. Step number 5 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.77D-05 DEPred=-5.98D-05 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 8.4853D-01 1.0969D-01 Trust test= 9.65D-01 RLast= 3.66D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00164 0.01020 0.01314 0.01651 0.01823 Eigenvalues --- 0.01936 0.01996 0.02016 0.02117 0.02128 Eigenvalues --- 0.02131 0.02216 0.02234 0.02634 0.06293 Eigenvalues --- 0.06973 0.07891 0.15824 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.16057 Eigenvalues --- 0.16272 0.21999 0.22015 0.23430 0.24240 Eigenvalues --- 0.24982 0.25226 0.25398 0.30511 0.32811 Eigenvalues --- 0.33745 0.33840 0.34888 0.35325 0.35458 Eigenvalues --- 0.35509 0.35534 0.35911 0.36792 0.38121 Eigenvalues --- 0.40683 0.43768 0.44342 0.46683 0.47097 Eigenvalues --- 0.50927 0.52412 0.59437 0.99948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.74810881D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.81710 -0.32048 -0.63536 0.13874 Iteration 1 RMS(Cart)= 0.01432690 RMS(Int)= 0.00020367 Iteration 2 RMS(Cart)= 0.00023329 RMS(Int)= 0.00001136 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78337 0.00025 -0.00005 0.00064 0.00059 2.78396 R2 2.07206 0.00014 0.00087 -0.00016 0.00071 2.07277 R3 2.04763 0.00014 0.00124 -0.00083 0.00041 2.04804 R4 2.07297 0.00004 0.00053 -0.00046 0.00007 2.07304 R5 2.62972 0.00036 0.00100 0.00004 0.00104 2.63075 R6 2.85346 0.00023 0.00100 -0.00037 0.00063 2.85408 R7 2.70187 0.00009 0.00010 -0.00002 0.00008 2.70195 R8 2.70490 0.00011 0.00087 -0.00091 -0.00004 2.70486 R9 2.59382 0.00015 0.00122 -0.00085 0.00037 2.59418 R10 2.04010 0.00003 0.00103 -0.00103 0.00000 2.04011 R11 2.64690 0.00004 0.00110 -0.00116 -0.00006 2.64683 R12 2.04324 0.00008 0.00053 -0.00030 0.00023 2.04347 R13 2.64571 0.00014 0.00110 -0.00073 0.00037 2.64608 R14 2.04670 0.00007 0.00049 -0.00030 0.00019 2.04689 R15 2.59295 0.00018 0.00117 -0.00082 0.00035 2.59330 R16 2.04311 0.00007 0.00052 -0.00035 0.00017 2.04328 R17 2.04415 0.00000 0.00061 -0.00047 0.00014 2.04429 R18 2.27190 0.00114 0.00078 0.00041 0.00119 2.27309 R19 2.50317 0.00011 -0.00000 -0.00037 -0.00038 2.50279 R20 1.84155 0.00053 0.00087 0.00018 0.00105 1.84260 A1 1.89272 0.00009 0.00096 0.00066 0.00161 1.89434 A2 1.99850 0.00004 -0.00082 0.00115 0.00033 1.99883 A3 1.89991 -0.00017 0.00014 -0.00173 -0.00158 1.89833 A4 1.91375 -0.00008 -0.00096 -0.00029 -0.00125 1.91250 A5 1.83669 0.00009 0.00000 0.00065 0.00065 1.83734 A6 1.91518 0.00004 0.00076 -0.00047 0.00028 1.91546 A7 2.21871 -0.00022 -0.00131 0.00126 -0.00006 2.21865 A8 1.97823 0.00010 0.00237 -0.00070 0.00167 1.97990 A9 2.08469 0.00013 -0.00090 -0.00039 -0.00130 2.08339 A10 2.11862 -0.00012 -0.00142 0.00157 0.00015 2.11877 A11 2.09409 0.00007 0.00092 -0.00142 -0.00051 2.09358 A12 2.07045 0.00004 0.00048 -0.00015 0.00033 2.07078 A13 2.09736 0.00002 -0.00028 0.00030 0.00001 2.09738 A14 2.09842 0.00003 -0.00069 0.00100 0.00031 2.09873 A15 2.08739 -0.00005 0.00098 -0.00130 -0.00032 2.08707 A16 2.09111 -0.00003 0.00010 -0.00028 -0.00018 2.09093 A17 2.09879 -0.00001 -0.00007 0.00008 0.00001 2.09879 A18 2.09329 0.00003 -0.00003 0.00020 0.00017 2.09346 A19 2.11903 0.00001 0.00005 0.00001 0.00006 2.11910 A20 2.08188 -0.00002 0.00003 -0.00019 -0.00017 2.08171 A21 2.08227 0.00001 -0.00008 0.00019 0.00011 2.08238 A22 2.08611 0.00004 -0.00034 0.00052 0.00018 2.08628 A23 2.09606 0.00001 0.00012 0.00001 0.00013 2.09619 A24 2.10102 -0.00005 0.00023 -0.00053 -0.00031 2.10071 A25 2.10229 -0.00009 0.00000 -0.00040 -0.00039 2.10190 A26 2.09481 0.00006 0.00035 -0.00002 0.00033 2.09514 A27 2.08608 0.00003 -0.00035 0.00042 0.00006 2.08615 A28 2.09541 0.00034 0.00033 0.00202 0.00229 2.09771 A29 1.96886 -0.00018 -0.00186 -0.00039 -0.00231 1.96655 A30 2.21836 -0.00015 0.00175 -0.00167 0.00002 2.21838 A31 1.91698 -0.00009 0.00165 -0.00164 0.00001 1.91700 D1 -2.13111 -0.00002 -0.00146 -0.00283 -0.00430 -2.13541 D2 0.94968 0.00004 0.00148 0.00053 0.00201 0.95170 D3 0.01203 -0.00002 -0.00255 -0.00191 -0.00447 0.00756 D4 3.09283 0.00004 0.00039 0.00144 0.00184 3.09467 D5 2.16252 -0.00008 -0.00203 -0.00304 -0.00508 2.15744 D6 -1.03986 -0.00002 0.00090 0.00031 0.00122 -1.03864 D7 -0.01645 0.00009 0.00268 0.00418 0.00686 -0.00959 D8 3.13317 0.00011 0.00673 0.00359 0.01031 -3.13970 D9 -3.09394 0.00003 -0.00053 0.00065 0.00012 -3.09382 D10 0.05568 0.00005 0.00352 0.00005 0.00358 0.05926 D11 -1.46295 -0.00013 -0.04340 -0.00083 -0.04424 -1.50719 D12 1.64536 -0.00002 -0.04214 -0.00200 -0.04413 1.60123 D13 1.62299 -0.00009 -0.04073 0.00231 -0.03843 1.58456 D14 -1.55189 0.00002 -0.03947 0.00114 -0.03832 -1.59021 D15 -3.12918 0.00002 0.00207 0.00198 0.00404 -3.12514 D16 0.00762 0.00004 0.00305 0.00181 0.00486 0.01247 D17 0.00449 0.00001 -0.00193 0.00256 0.00063 0.00512 D18 3.14128 0.00003 -0.00095 0.00240 0.00145 -3.14046 D19 3.13425 -0.00005 -0.00319 -0.00275 -0.00594 3.12830 D20 -0.00933 -0.00003 -0.00340 -0.00150 -0.00491 -0.01424 D21 0.00046 -0.00004 0.00075 -0.00334 -0.00258 -0.00212 D22 3.14008 -0.00001 0.00053 -0.00209 -0.00155 3.13853 D23 -0.00575 0.00002 0.00169 -0.00057 0.00112 -0.00463 D24 3.13761 0.00001 0.00108 -0.00060 0.00048 3.13809 D25 3.14061 -0.00000 0.00072 -0.00041 0.00031 3.14092 D26 0.00078 -0.00001 0.00012 -0.00045 -0.00033 0.00045 D27 0.00216 -0.00002 -0.00027 -0.00075 -0.00102 0.00114 D28 -3.13962 -0.00001 -0.00023 -0.00016 -0.00039 -3.14001 D29 -3.14120 -0.00001 0.00034 -0.00071 -0.00038 -3.14157 D30 0.00021 0.00000 0.00038 -0.00013 0.00025 0.00046 D31 0.00280 -0.00001 -0.00091 -0.00002 -0.00093 0.00187 D32 -3.14064 -0.00000 -0.00058 0.00028 -0.00030 -3.14094 D33 -3.13860 -0.00002 -0.00095 -0.00061 -0.00156 -3.14016 D34 0.00114 -0.00001 -0.00062 -0.00031 -0.00093 0.00021 D35 -0.00401 0.00004 0.00063 0.00209 0.00272 -0.00130 D36 3.13955 0.00001 0.00085 0.00084 0.00169 3.14124 D37 3.13943 0.00003 0.00030 0.00179 0.00209 3.14152 D38 -0.00019 0.00001 0.00052 0.00054 0.00106 0.00087 D39 -3.08675 -0.00015 -0.00202 -0.00223 -0.00424 -3.09099 D40 0.01872 -0.00002 -0.00066 -0.00341 -0.00408 0.01464 Item Value Threshold Converged? Maximum Force 0.001144 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.078655 0.001800 NO RMS Displacement 0.014341 0.001200 NO Predicted change in Energy=-8.645897D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012914 -0.027381 0.028289 2 6 0 0.007042 0.009347 1.500906 3 6 0 1.128354 0.021862 2.325855 4 6 0 2.451449 -0.012995 1.784969 5 6 0 3.539208 -0.019177 2.622391 6 6 0 3.349831 0.014403 4.009768 7 6 0 2.067398 0.053152 4.570616 8 6 0 0.969049 0.056276 3.747894 9 1 0 -0.021672 0.085883 4.181333 10 1 0 1.945789 0.079240 5.644697 11 1 0 4.214187 0.010716 4.662549 12 1 0 4.540371 -0.048798 2.214801 13 1 0 2.601558 -0.038325 0.716178 14 6 0 -1.367735 0.110269 2.118045 15 8 0 -1.881371 1.186101 2.278220 16 8 0 -1.892626 -1.074434 2.392014 17 1 0 -2.794826 -0.963036 2.744680 18 1 0 -0.567662 0.846397 -0.334847 19 1 0 0.966798 -0.053536 -0.434371 20 1 0 -0.598889 -0.896544 -0.295148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473210 0.000000 3 C 2.565877 1.392135 0.000000 4 C 3.026419 2.460959 1.429809 0.000000 5 C 4.398522 3.706041 2.429369 1.372783 0.000000 6 C 5.211714 4.179551 2.787575 2.399493 1.400645 7 C 4.996690 3.697311 2.433461 2.812774 2.442752 8 C 3.847949 2.444712 1.431348 2.460769 2.806808 9 H 4.154597 2.681673 2.183908 3.445092 3.888599 10 H 5.949111 4.575437 3.418509 3.893802 3.418041 11 H 6.272655 5.262705 3.870740 3.374652 2.149125 12 H 5.051108 4.589565 3.414555 2.132987 1.081358 13 H 2.703474 2.711012 2.182891 1.079578 2.124430 14 C 2.494307 1.510317 2.506284 3.835662 4.934492 15 O 3.166364 2.356920 3.227408 4.522661 5.563616 16 O 3.196378 2.361651 3.214431 4.512887 5.538183 17 H 3.999158 3.216048 4.066544 5.417289 6.405140 18 H 1.096860 2.097838 3.261236 3.787771 5.134282 19 H 1.083777 2.161107 2.765978 2.670450 3.995281 20 H 1.097006 2.100857 3.270549 3.796328 5.138643 6 7 8 9 10 6 C 0.000000 7 C 1.400245 0.000000 8 C 2.395507 1.372316 0.000000 9 H 3.376621 2.125282 1.081791 0.000000 10 H 2.156045 1.081258 2.133638 2.452015 0.000000 11 H 1.083167 2.149176 3.371883 4.263768 2.472840 12 H 2.154828 3.416995 3.887899 4.969670 4.302608 13 H 3.377932 3.892350 3.444610 4.347879 4.973344 14 C 5.083624 4.221197 2.849541 2.463663 4.839181 15 O 5.633525 4.704405 3.400197 2.879375 5.215885 16 O 5.593393 4.658278 3.362455 2.836983 5.161816 17 H 6.349224 5.292250 4.026437 3.294631 5.654191 18 H 5.908861 5.624620 4.433345 4.612197 6.531532 19 H 5.043197 5.125681 4.183707 4.722418 6.158825 20 H 5.912234 5.629091 4.439874 4.619223 6.535235 11 12 13 14 15 11 H 0.000000 12 H 2.470103 0.000000 13 H 4.263429 2.450506 0.000000 14 C 6.135329 5.911039 4.212196 0.000000 15 O 6.649992 6.539707 4.902637 1.202869 0.000000 16 O 6.605002 6.516655 4.907101 1.324421 2.263426 17 H 7.331622 7.410919 5.838739 1.892418 2.381339 18 H 6.966952 5.778761 3.454177 2.683036 2.944376 19 H 6.043862 4.448434 1.999109 3.462904 4.123945 20 H 6.969044 5.781912 3.464416 2.725490 3.550267 16 17 18 19 20 16 O 0.000000 17 H 0.975063 0.000000 18 H 3.588996 4.209251 0.000000 19 H 4.148131 5.008330 1.781671 0.000000 20 H 2.987681 3.750615 1.743672 1.783653 0.000000 Stoichiometry C9H9O2(1+) Framework group C1[X(C9H9O2)] Deg. of freedom 54 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 -1.495829 2.010653 -0.025447 2 6 0 -0.953028 0.641335 0.000657 3 6 0 0.388481 0.269409 0.008768 4 6 0 1.432396 1.246009 -0.020332 5 6 0 2.746964 0.850621 -0.031054 6 6 0 3.063798 -0.513519 -0.007774 7 6 0 2.064992 -1.494330 0.025130 8 6 0 0.745756 -1.116426 0.032673 9 1 0 -0.025796 -1.874286 0.057763 10 1 0 2.333646 -2.541523 0.043279 11 1 0 4.103880 -0.815888 -0.014977 12 1 0 3.537474 1.588042 -0.056331 13 1 0 1.192260 2.298397 -0.037721 14 6 0 -2.018018 -0.425395 0.095195 15 8 0 -2.439649 -0.765688 1.169124 16 8 0 -2.412542 -0.859632 -1.092189 17 1 0 -3.130012 -1.511098 -0.984603 18 1 0 -2.142384 2.146227 0.850161 19 1 0 -0.744962 2.791878 -0.046889 20 1 0 -2.159653 2.110661 -0.893063 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1863300 0.7630444 0.6267950 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.2402782897 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. 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 -1.495829 2.010653 -0.025447 2 C 2 1.9255 1.100 -0.953028 0.641335 0.000657 3 C 3 1.9255 1.100 0.388481 0.269409 0.008768 4 C 4 1.9255 1.100 1.432396 1.246009 -0.020332 5 C 5 1.9255 1.100 2.746964 0.850621 -0.031054 6 C 6 1.9255 1.100 3.063798 -0.513519 -0.007774 7 C 7 1.9255 1.100 2.064992 -1.494330 0.025130 8 C 8 1.9255 1.100 0.745756 -1.116426 0.032673 9 H 9 1.4430 1.100 -0.025796 -1.874286 0.057763 10 H 10 1.4430 1.100 2.333646 -2.541523 0.043279 11 H 11 1.4430 1.100 4.103880 -0.815888 -0.014977 12 H 12 1.4430 1.100 3.537474 1.588042 -0.056331 13 H 13 1.4430 1.100 1.192260 2.298397 -0.037721 14 C 14 1.9255 1.100 -2.018018 -0.425395 0.095195 15 O 15 1.7500 1.100 -2.439649 -0.765688 1.169124 16 O 16 1.7500 1.100 -2.412542 -0.859632 -1.092189 17 H 17 1.4430 1.100 -3.130012 -1.511098 -0.984603 18 H 18 1.4430 1.100 -2.142384 2.146227 0.850161 19 H 19 1.4430 1.100 -0.744962 2.791878 -0.046889 20 H 20 1.4430 1.100 -2.159653 2.110661 -0.893063 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.36D-06 NBF= 351 NBsUse= 350 1.00D-06 EigRej= 7.01D-07 NBFU= 350 Initial guess from the checkpoint file: "/scratch/webmo-13362/556667/Gau-8963.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999984 -0.005510 -0.001527 0.000183 Ang= -0.66 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= 8276763. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 258. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1628 269. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 258. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 1626 254. Error on total polarization charges = 0.00995 SCF Done: E(RB3LYP) = -498.778904235 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0041 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 -0.000037860 0.000134875 -0.000091464 2 6 0.000085418 -0.000171638 0.000170473 3 6 -0.000053925 0.000037894 -0.000111544 4 6 -0.000057384 -0.000032968 -0.000043984 5 6 -0.000002375 0.000000640 -0.000025501 6 6 -0.000015007 0.000017860 0.000049385 7 6 0.000062385 0.000008807 -0.000030577 8 6 -0.000026490 -0.000047488 0.000109379 9 1 0.000042438 0.000031113 -0.000056885 10 1 0.000008741 0.000001495 0.000000067 11 1 0.000000360 -0.000013715 -0.000003604 12 1 -0.000015920 0.000007241 -0.000025629 13 1 -0.000011592 0.000024877 -0.000040922 14 6 0.000243908 0.000193221 -0.000153550 15 8 -0.000104478 0.000065518 0.000035957 16 8 -0.000146051 -0.000180809 -0.000021073 17 1 -0.000002669 0.000042061 0.000069983 18 1 -0.000003236 -0.000060097 0.000050945 19 1 0.000018118 -0.000024759 0.000034723 20 1 0.000015619 -0.000034128 0.000083820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243908 RMS 0.000077984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201126 RMS 0.000053237 Search for a local minimum. Step number 6 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -8.43D-06 DEPred=-8.65D-06 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 8.54D-02 DXNew= 8.4853D-01 2.5609D-01 Trust test= 9.75D-01 RLast= 8.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00116 0.01019 0.01397 0.01641 0.01826 Eigenvalues --- 0.01933 0.02001 0.02020 0.02029 0.02129 Eigenvalues --- 0.02131 0.02214 0.02234 0.02594 0.06543 Eigenvalues --- 0.07016 0.07899 0.15821 0.15890 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16025 0.16077 Eigenvalues --- 0.16280 0.21996 0.22031 0.23424 0.24610 Eigenvalues --- 0.24997 0.25103 0.25326 0.30630 0.32602 Eigenvalues --- 0.33748 0.33963 0.35020 0.35334 0.35480 Eigenvalues --- 0.35512 0.35536 0.36156 0.36780 0.38166 Eigenvalues --- 0.40602 0.43833 0.44470 0.47050 0.47709 Eigenvalues --- 0.51709 0.53579 0.59536 0.99930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.12431535D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82648 0.63958 -0.19247 -0.36592 0.09233 Iteration 1 RMS(Cart)= 0.00525197 RMS(Int)= 0.00002649 Iteration 2 RMS(Cart)= 0.00002931 RMS(Int)= 0.00000681 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78396 -0.00007 -0.00009 0.00000 -0.00009 2.78387 R2 2.07277 -0.00006 0.00037 -0.00034 0.00003 2.07280 R3 2.04804 0.00001 0.00065 -0.00056 0.00009 2.04814 R4 2.07304 -0.00001 0.00030 -0.00031 -0.00001 2.07303 R5 2.63075 -0.00016 0.00039 -0.00042 -0.00003 2.63073 R6 2.85408 -0.00003 0.00050 -0.00051 -0.00001 2.85408 R7 2.70195 -0.00006 0.00005 -0.00015 -0.00009 2.70186 R8 2.70486 0.00003 0.00054 -0.00053 0.00001 2.70487 R9 2.59418 0.00000 0.00063 -0.00052 0.00011 2.59429 R10 2.04011 0.00003 0.00059 -0.00052 0.00008 2.04018 R11 2.64683 0.00006 0.00065 -0.00055 0.00009 2.64693 R12 2.04347 -0.00001 0.00027 -0.00024 0.00003 2.04350 R13 2.64608 -0.00003 0.00057 -0.00052 0.00005 2.64613 R14 2.04689 -0.00000 0.00025 -0.00022 0.00003 2.04692 R15 2.59330 0.00001 0.00062 -0.00053 0.00009 2.59339 R16 2.04328 0.00000 0.00027 -0.00023 0.00004 2.04332 R17 2.04429 -0.00006 0.00031 -0.00034 -0.00003 2.04426 R18 2.27309 0.00010 0.00028 -0.00007 0.00021 2.27331 R19 2.50279 0.00020 0.00011 -0.00004 0.00007 2.50286 R20 1.84260 0.00003 0.00036 -0.00021 0.00015 1.84275 A1 1.89434 -0.00000 0.00022 0.00023 0.00045 1.89479 A2 1.99883 -0.00004 -0.00054 0.00045 -0.00009 1.99874 A3 1.89833 -0.00011 0.00034 -0.00109 -0.00075 1.89757 A4 1.91250 0.00005 -0.00029 0.00032 0.00003 1.91253 A5 1.83734 0.00005 -0.00006 0.00029 0.00024 1.83757 A6 1.91546 0.00005 0.00036 -0.00021 0.00015 1.91561 A7 2.21865 -0.00012 -0.00084 0.00068 -0.00016 2.21848 A8 1.97990 -0.00007 0.00100 -0.00077 0.00023 1.98013 A9 2.08339 0.00018 -0.00012 0.00001 -0.00011 2.08328 A10 2.11877 -0.00013 -0.00092 0.00075 -0.00017 2.11860 A11 2.09358 0.00010 0.00070 -0.00069 0.00001 2.09359 A12 2.07078 0.00004 0.00022 -0.00006 0.00016 2.07093 A13 2.09738 -0.00003 -0.00016 0.00006 -0.00009 2.09728 A14 2.09873 0.00000 -0.00045 0.00048 0.00003 2.09876 A15 2.08707 0.00002 0.00061 -0.00054 0.00006 2.08713 A16 2.09093 0.00001 0.00008 -0.00006 0.00002 2.09095 A17 2.09879 -0.00002 -0.00005 -0.00003 -0.00008 2.09871 A18 2.09346 0.00001 -0.00003 0.00009 0.00006 2.09352 A19 2.11910 -0.00001 0.00002 -0.00002 -0.00000 2.11909 A20 2.08171 0.00001 0.00004 -0.00001 0.00003 2.08174 A21 2.08238 -0.00001 -0.00006 0.00003 -0.00003 2.08235 A22 2.08628 -0.00000 -0.00021 0.00021 -0.00001 2.08628 A23 2.09619 0.00000 0.00005 -0.00001 0.00003 2.09622 A24 2.10071 -0.00000 0.00017 -0.00019 -0.00003 2.10069 A25 2.10190 -0.00001 0.00005 -0.00013 -0.00007 2.10182 A26 2.09514 -0.00003 0.00016 -0.00027 -0.00012 2.09503 A27 2.08615 0.00005 -0.00021 0.00040 0.00019 2.08634 A28 2.09771 0.00004 -0.00021 0.00078 0.00053 2.09824 A29 1.96655 0.00008 -0.00056 0.00016 -0.00044 1.96611 A30 2.21838 -0.00012 0.00091 -0.00098 -0.00010 2.21828 A31 1.91700 -0.00005 0.00088 -0.00094 -0.00006 1.91694 D1 -2.13541 -0.00001 -0.00009 -0.00086 -0.00096 -2.13637 D2 0.95170 -0.00005 0.00055 -0.00246 -0.00191 0.94978 D3 0.00756 0.00003 -0.00067 0.00004 -0.00063 0.00693 D4 3.09467 -0.00000 -0.00003 -0.00156 -0.00159 3.09308 D5 2.15744 -0.00002 -0.00032 -0.00076 -0.00108 2.15636 D6 -1.03864 -0.00005 0.00032 -0.00236 -0.00203 -1.04067 D7 -0.00959 0.00003 0.00045 0.00109 0.00153 -0.00806 D8 -3.13970 0.00002 0.00201 0.00028 0.00228 -3.13742 D9 -3.09382 0.00007 -0.00026 0.00279 0.00253 -3.09129 D10 0.05926 0.00006 0.00130 0.00198 0.00328 0.06254 D11 -1.50719 0.00000 -0.01527 0.00162 -0.01366 -1.52084 D12 1.60123 -0.00001 -0.01428 0.00033 -0.01395 1.58728 D13 1.58456 -0.00004 -0.01472 0.00018 -0.01453 1.57002 D14 -1.59021 -0.00005 -0.01372 -0.00111 -0.01483 -1.60504 D15 -3.12514 -0.00001 0.00037 0.00024 0.00060 -3.12453 D16 0.01247 0.00001 0.00084 0.00066 0.00149 0.01397 D17 0.00512 -0.00000 -0.00117 0.00103 -0.00014 0.00498 D18 -3.14046 0.00002 -0.00070 0.00145 0.00075 -3.13971 D19 3.12830 0.00000 -0.00069 -0.00049 -0.00119 3.12711 D20 -0.01424 -0.00001 -0.00092 -0.00052 -0.00145 -0.01568 D21 -0.00212 -0.00000 0.00083 -0.00128 -0.00046 -0.00258 D22 3.13853 -0.00001 0.00060 -0.00131 -0.00071 3.13781 D23 -0.00463 0.00001 0.00077 -0.00021 0.00056 -0.00407 D24 3.13809 0.00001 0.00054 -0.00000 0.00054 3.13863 D25 3.14092 -0.00001 0.00031 -0.00063 -0.00033 3.14059 D26 0.00045 -0.00001 0.00008 -0.00042 -0.00034 0.00011 D27 0.00114 -0.00001 -0.00001 -0.00040 -0.00040 0.00074 D28 -3.14001 -0.00001 -0.00006 -0.00029 -0.00035 -3.14036 D29 -3.14157 -0.00001 0.00022 -0.00060 -0.00039 3.14122 D30 0.00046 -0.00001 0.00016 -0.00049 -0.00033 0.00013 D31 0.00187 -0.00000 -0.00034 0.00015 -0.00019 0.00168 D32 -3.14094 0.00000 -0.00026 0.00027 0.00001 -3.14093 D33 -3.14016 -0.00000 -0.00029 0.00004 -0.00025 -3.14041 D34 0.00021 0.00000 -0.00021 0.00016 -0.00005 0.00017 D35 -0.00130 0.00001 -0.00009 0.00070 0.00062 -0.00068 D36 3.14124 0.00001 0.00014 0.00074 0.00087 -3.14107 D37 3.14152 0.00000 -0.00017 0.00058 0.00041 -3.14126 D38 0.00087 0.00001 0.00006 0.00061 0.00067 0.00154 D39 -3.09099 -0.00004 -0.00065 -0.00092 -0.00156 -3.09256 D40 0.01464 -0.00005 0.00041 -0.00227 -0.00187 0.01277 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.025048 0.001800 NO RMS Displacement 0.005255 0.001200 NO Predicted change in Energy=-1.694526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013180 -0.030693 0.029535 2 6 0 0.007065 0.008311 1.502041 3 6 0 1.128663 0.022163 2.326555 4 6 0 2.451451 -0.011593 1.784976 5 6 0 3.539625 -0.017187 2.621954 6 6 0 3.350839 0.015234 4.009487 7 6 0 2.068607 0.052705 4.570944 8 6 0 0.969862 0.055934 3.748672 9 1 0 -0.020740 0.085371 4.182354 10 1 0 1.947421 0.077923 5.645116 11 1 0 4.215485 0.011696 4.661916 12 1 0 4.540621 -0.045471 2.213823 13 1 0 2.601065 -0.035718 0.716047 14 6 0 -1.367364 0.111426 2.119580 15 8 0 -1.874669 1.188578 2.291475 16 8 0 -1.899758 -1.073058 2.379855 17 1 0 -2.800984 -0.959944 2.734674 18 1 0 -0.568829 0.841832 -0.335285 19 1 0 0.966534 -0.056880 -0.433231 20 1 0 -0.598376 -0.901210 -0.291646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473161 0.000000 3 C 2.565716 1.392120 0.000000 4 C 3.025945 2.460787 1.429761 0.000000 5 C 4.398095 3.705919 2.429310 1.372839 0.000000 6 C 5.211406 4.179493 2.787539 2.399598 1.400693 7 C 4.996517 3.697309 2.433456 2.812885 2.442815 8 C 3.847837 2.444708 1.431354 2.460847 2.806871 9 H 4.154447 2.681564 2.183829 3.445076 3.888645 10 H 5.948992 4.575467 3.418526 3.893936 3.418138 11 H 6.272349 5.262663 3.870723 3.374781 2.149201 12 H 5.050588 4.589408 3.414491 2.133001 1.081372 13 H 2.702887 2.710823 2.182901 1.079618 2.124552 14 C 2.494453 1.510311 2.506183 3.835419 4.934315 15 O 3.173033 2.357363 3.222073 4.517993 5.556768 16 O 3.188997 2.361332 3.220820 4.518142 5.546202 17 H 3.994137 3.215904 4.071022 5.421196 6.411304 18 H 1.096877 2.098136 3.261706 3.787602 5.134449 19 H 1.083826 2.161044 2.765674 2.669732 3.994562 20 H 1.097001 2.100262 3.269596 3.795421 5.137471 6 7 8 9 10 6 C 0.000000 7 C 1.400270 0.000000 8 C 2.395565 1.372364 0.000000 9 H 3.376735 2.125426 1.081775 0.000000 10 H 2.156106 1.081280 2.133684 2.452221 0.000000 11 H 1.083185 2.149197 3.371950 4.263920 2.472890 12 H 2.154920 3.417092 3.887978 4.969733 4.302753 13 H 3.378092 3.892501 3.444712 4.347850 4.973519 14 C 5.083546 4.221200 2.849499 2.463557 4.839249 15 O 5.624432 4.694210 3.390820 2.868718 5.204694 16 O 5.604359 4.670774 3.373870 2.849854 5.175661 17 H 6.357755 5.301911 4.034784 3.304273 5.665262 18 H 5.909662 5.625822 4.434400 4.613208 6.533014 19 H 5.042604 5.125265 4.183426 4.722136 6.158459 20 H 5.910661 5.627391 4.438430 4.617757 6.533370 11 12 13 14 15 11 H 0.000000 12 H 2.470251 0.000000 13 H 4.263623 2.450573 0.000000 14 C 6.135277 5.910820 4.211886 0.000000 15 O 6.640333 6.533365 4.900313 1.202981 0.000000 16 O 6.616698 6.523955 4.909352 1.324458 2.263501 17 H 7.340926 7.416652 5.840478 1.892470 2.381309 18 H 6.967841 5.778559 3.453059 2.682818 2.953865 19 H 6.043253 4.447598 1.998243 3.462983 4.128878 20 H 6.967383 5.780913 3.464238 2.725946 3.559305 16 17 18 19 20 16 O 0.000000 17 H 0.975141 0.000000 18 H 3.579128 4.201614 0.000000 19 H 4.142669 5.004533 1.781746 0.000000 20 H 2.976582 3.743467 1.743838 1.783784 0.000000 Stoichiometry C9H9O2(1+) Framework group C1[X(C9H9O2)] Deg. of freedom 54 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 -1.495411 2.010243 -0.022586 2 6 0 -0.952757 0.640885 0.001687 3 6 0 0.388762 0.269041 0.009127 4 6 0 1.432412 1.245937 -0.017010 5 6 0 2.747086 0.850752 -0.029196 6 6 0 3.064142 -0.513464 -0.010999 7 6 0 2.065473 -1.494552 0.018719 8 6 0 0.746145 -1.116846 0.028375 9 1 0 -0.025414 -1.874728 0.051824 10 1 0 2.334258 -2.541795 0.032966 11 1 0 4.104275 -0.815685 -0.019649 12 1 0 3.537449 1.588440 -0.051730 13 1 0 1.192064 2.298380 -0.030169 14 6 0 -2.017519 -0.426057 0.096331 15 8 0 -2.428356 -0.777843 1.170865 16 8 0 -2.424942 -0.846840 -1.091581 17 1 0 -3.140845 -1.500068 -0.983521 18 1 0 -2.142711 2.144905 0.852633 19 1 0 -0.744364 2.791403 -0.042511 20 1 0 -2.158328 2.110972 -0.890805 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1868770 0.7628113 0.6267310 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.2218731359 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. 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 -1.495411 2.010243 -0.022586 2 C 2 1.9255 1.100 -0.952757 0.640885 0.001687 3 C 3 1.9255 1.100 0.388762 0.269041 0.009127 4 C 4 1.9255 1.100 1.432412 1.245937 -0.017010 5 C 5 1.9255 1.100 2.747086 0.850752 -0.029196 6 C 6 1.9255 1.100 3.064142 -0.513464 -0.010999 7 C 7 1.9255 1.100 2.065473 -1.494552 0.018719 8 C 8 1.9255 1.100 0.746145 -1.116846 0.028375 9 H 9 1.4430 1.100 -0.025414 -1.874728 0.051824 10 H 10 1.4430 1.100 2.334258 -2.541795 0.032966 11 H 11 1.4430 1.100 4.104275 -0.815685 -0.019649 12 H 12 1.4430 1.100 3.537449 1.588440 -0.051730 13 H 13 1.4430 1.100 1.192064 2.298380 -0.030169 14 C 14 1.9255 1.100 -2.017519 -0.426057 0.096331 15 O 15 1.7500 1.100 -2.428356 -0.777843 1.170865 16 O 16 1.7500 1.100 -2.424942 -0.846840 -1.091581 17 H 17 1.4430 1.100 -3.140845 -1.500068 -0.983521 18 H 18 1.4430 1.100 -2.142711 2.144905 0.852633 19 H 19 1.4430 1.100 -0.744364 2.791403 -0.042511 20 H 20 1.4430 1.100 -2.158328 2.110972 -0.890805 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.36D-06 NBF= 351 NBsUse= 350 1.00D-06 EigRej= 7.03D-07 NBFU= 350 Initial guess from the checkpoint file: "/scratch/webmo-13362/556667/Gau-8963.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001758 -0.000621 0.000067 Ang= -0.21 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= 8316675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1024 599. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1663 321. Error on total polarization charges = 0.00995 SCF Done: E(RB3LYP) = -498.778904769 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0041 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 -0.000019474 0.000112586 -0.000096056 2 6 0.000086811 0.000070329 0.000154140 3 6 -0.000084394 -0.000031171 -0.000099911 4 6 0.000003488 -0.000019677 -0.000004583 5 6 -0.000025366 0.000004471 -0.000031479 6 6 -0.000022559 0.000007752 0.000023602 7 6 0.000032709 0.000009920 -0.000047547 8 6 0.000032849 -0.000024582 0.000101569 9 1 0.000034724 0.000006272 -0.000055459 10 1 0.000013910 0.000006996 -0.000014754 11 1 -0.000007539 -0.000009867 -0.000015594 12 1 -0.000021119 0.000004450 -0.000012758 13 1 -0.000006279 0.000003688 -0.000003751 14 6 0.000153425 0.000198605 -0.000060106 15 8 0.000017665 -0.000090898 -0.000035468 16 8 -0.000218103 -0.000126931 0.000034116 17 1 0.000052429 0.000026731 0.000023021 18 1 -0.000011886 -0.000086141 0.000066883 19 1 -0.000026069 -0.000037934 0.000032328 20 1 0.000014779 -0.000024600 0.000041808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218103 RMS 0.000066350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176358 RMS 0.000045095 Search for a local minimum. Step number 7 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -5.34D-07 DEPred=-1.69D-06 R= 3.15D-01 Trust test= 3.15D-01 RLast= 2.95D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 1 1 0 Eigenvalues --- 0.00099 0.00981 0.01521 0.01679 0.01784 Eigenvalues --- 0.01836 0.01946 0.02010 0.02025 0.02130 Eigenvalues --- 0.02137 0.02214 0.02238 0.02574 0.06580 Eigenvalues --- 0.06906 0.07946 0.15469 0.15933 0.16000 Eigenvalues --- 0.16000 0.16002 0.16016 0.16039 0.16138 Eigenvalues --- 0.16301 0.21975 0.22030 0.23485 0.24092 Eigenvalues --- 0.25010 0.25204 0.26676 0.30336 0.32472 Eigenvalues --- 0.33766 0.34048 0.35035 0.35337 0.35489 Eigenvalues --- 0.35512 0.35560 0.36003 0.37083 0.38143 Eigenvalues --- 0.40811 0.43855 0.44529 0.47051 0.47463 Eigenvalues --- 0.51328 0.54260 0.58955 1.04222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.03077242D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81787 -0.82033 0.21189 -0.08882 -0.26008 RFO-DIIS coefs: 0.13947 Iteration 1 RMS(Cart)= 0.00538430 RMS(Int)= 0.00002310 Iteration 2 RMS(Cart)= 0.00002606 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78387 -0.00003 0.00008 -0.00008 0.00000 2.78387 R2 2.07280 -0.00008 0.00026 -0.00037 -0.00011 2.07269 R3 2.04814 -0.00003 0.00055 -0.00054 0.00000 2.04814 R4 2.07303 -0.00001 0.00019 -0.00019 -0.00000 2.07303 R5 2.63073 -0.00013 0.00028 -0.00035 -0.00007 2.63065 R6 2.85408 -0.00004 0.00052 -0.00055 -0.00003 2.85404 R7 2.70186 -0.00003 -0.00002 -0.00004 -0.00006 2.70180 R8 2.70487 0.00000 0.00044 -0.00045 -0.00000 2.70487 R9 2.59429 -0.00004 0.00043 -0.00041 0.00002 2.59431 R10 2.04018 -0.00000 0.00042 -0.00041 0.00001 2.04019 R11 2.64693 0.00001 0.00045 -0.00041 0.00003 2.64696 R12 2.04350 -0.00002 0.00021 -0.00021 -0.00000 2.04349 R13 2.64613 -0.00005 0.00037 -0.00040 -0.00003 2.64610 R14 2.04692 -0.00002 0.00020 -0.00020 0.00000 2.04693 R15 2.59339 -0.00004 0.00047 -0.00046 0.00001 2.59340 R16 2.04332 -0.00001 0.00022 -0.00021 0.00001 2.04334 R17 2.04426 -0.00005 0.00007 -0.00016 -0.00009 2.04417 R18 2.27331 -0.00010 0.00063 -0.00050 0.00013 2.27343 R19 2.50286 0.00018 0.00031 -0.00009 0.00022 2.50309 R20 1.84275 -0.00004 0.00063 -0.00053 0.00010 1.84285 A1 1.89479 -0.00003 0.00041 -0.00010 0.00030 1.89509 A2 1.99874 -0.00001 -0.00042 0.00047 0.00005 1.99879 A3 1.89757 -0.00005 -0.00064 -0.00021 -0.00085 1.89673 A4 1.91253 0.00006 -0.00003 0.00037 0.00034 1.91287 A5 1.83757 0.00003 0.00050 -0.00029 0.00021 1.83778 A6 1.91561 0.00001 0.00026 -0.00030 -0.00004 1.91558 A7 2.21848 -0.00004 -0.00120 0.00115 -0.00006 2.21843 A8 1.98013 -0.00010 0.00065 -0.00071 -0.00006 1.98007 A9 2.08328 0.00013 0.00058 -0.00043 0.00015 2.08342 A10 2.11860 -0.00005 -0.00114 0.00107 -0.00007 2.11853 A11 2.09359 0.00005 0.00084 -0.00085 -0.00001 2.09357 A12 2.07093 0.00000 0.00029 -0.00021 0.00008 2.07102 A13 2.09728 -0.00001 -0.00013 0.00008 -0.00006 2.09723 A14 2.09876 0.00000 -0.00021 0.00030 0.00009 2.09885 A15 2.08713 0.00001 0.00035 -0.00037 -0.00003 2.08710 A16 2.09095 0.00001 0.00003 -0.00001 0.00002 2.09097 A17 2.09871 -0.00001 -0.00014 0.00006 -0.00007 2.09864 A18 2.09352 0.00000 0.00010 -0.00005 0.00006 2.09358 A19 2.11909 -0.00000 0.00002 -0.00002 -0.00000 2.11909 A20 2.08174 0.00001 0.00002 0.00000 0.00002 2.08176 A21 2.08235 -0.00001 -0.00004 0.00002 -0.00002 2.08233 A22 2.08628 -0.00000 -0.00005 0.00005 0.00001 2.08628 A23 2.09622 -0.00000 0.00008 -0.00005 0.00003 2.09625 A24 2.10069 0.00000 -0.00003 -0.00000 -0.00003 2.10066 A25 2.10182 0.00000 -0.00016 0.00011 -0.00005 2.10178 A26 2.09503 -0.00004 0.00011 -0.00038 -0.00028 2.09475 A27 2.08634 0.00004 0.00005 0.00027 0.00032 2.08666 A28 2.09824 -0.00006 0.00046 -0.00023 0.00021 2.09844 A29 1.96611 0.00016 -0.00037 0.00050 0.00011 1.96622 A30 2.21828 -0.00010 -0.00005 -0.00028 -0.00034 2.21793 A31 1.91694 -0.00004 0.00019 -0.00041 -0.00021 1.91672 D1 -2.13637 -0.00003 -0.00125 -0.00168 -0.00294 -2.13930 D2 0.94978 -0.00004 -0.00078 -0.00156 -0.00233 0.94745 D3 0.00693 0.00001 -0.00128 -0.00095 -0.00223 0.00470 D4 3.09308 0.00001 -0.00080 -0.00083 -0.00163 3.09145 D5 2.15636 -0.00002 -0.00172 -0.00117 -0.00290 2.15347 D6 -1.04067 -0.00003 -0.00125 -0.00105 -0.00229 -1.04297 D7 -0.00806 0.00004 0.00271 0.00070 0.00341 -0.00465 D8 -3.13742 0.00003 0.00372 0.00017 0.00389 -3.13353 D9 -3.09129 0.00005 0.00221 0.00057 0.00278 -3.08851 D10 0.06254 0.00004 0.00322 0.00004 0.00326 0.06580 D11 -1.52084 0.00002 -0.01360 0.00026 -0.01334 -1.53418 D12 1.58728 -0.00002 -0.01410 -0.00017 -0.01426 1.57302 D13 1.57002 0.00001 -0.01323 0.00043 -0.01279 1.55723 D14 -1.60504 -0.00003 -0.01373 0.00001 -0.01372 -1.61876 D15 -3.12453 -0.00002 0.00048 -0.00047 -0.00000 -3.12454 D16 0.01397 0.00000 0.00183 -0.00065 0.00117 0.01514 D17 0.00498 -0.00001 -0.00053 0.00005 -0.00047 0.00450 D18 -3.13971 0.00001 0.00083 -0.00013 0.00070 -3.13901 D19 3.12711 0.00001 -0.00140 0.00063 -0.00077 3.12634 D20 -0.01568 0.00001 -0.00127 0.00051 -0.00077 -0.01645 D21 -0.00258 0.00000 -0.00041 0.00011 -0.00031 -0.00288 D22 3.13781 -0.00000 -0.00028 -0.00002 -0.00030 3.13751 D23 -0.00407 0.00001 0.00101 -0.00015 0.00086 -0.00321 D24 3.13863 0.00001 0.00087 -0.00005 0.00082 3.13945 D25 3.14059 -0.00001 -0.00033 0.00003 -0.00030 3.14029 D26 0.00011 -0.00001 -0.00047 0.00013 -0.00034 -0.00023 D27 0.00074 -0.00001 -0.00059 0.00010 -0.00049 0.00024 D28 -3.14036 -0.00001 -0.00035 -0.00011 -0.00045 -3.14081 D29 3.14122 -0.00001 -0.00045 -0.00000 -0.00045 3.14077 D30 0.00013 -0.00001 -0.00020 -0.00021 -0.00041 -0.00029 D31 0.00168 -0.00000 -0.00035 0.00006 -0.00029 0.00139 D32 -3.14093 0.00000 -0.00006 0.00001 -0.00006 -3.14098 D33 -3.14041 -0.00000 -0.00059 0.00027 -0.00033 -3.14074 D34 0.00017 0.00000 -0.00031 0.00021 -0.00010 0.00007 D35 -0.00068 0.00000 0.00084 -0.00016 0.00067 -0.00000 D36 -3.14107 0.00000 0.00071 -0.00003 0.00067 -3.14040 D37 -3.14126 0.00000 0.00055 -0.00011 0.00044 -3.14081 D38 0.00154 0.00000 0.00042 0.00002 0.00044 0.00198 D39 -3.09256 -0.00000 -0.00195 0.00051 -0.00144 -3.09400 D40 0.01277 -0.00004 -0.00247 0.00004 -0.00243 0.01035 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.022104 0.001800 NO RMS Displacement 0.005387 0.001200 NO Predicted change in Energy=-9.135230D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013541 -0.034434 0.030840 2 6 0 0.007213 0.007964 1.503245 3 6 0 1.129103 0.022538 2.327284 4 6 0 2.451634 -0.009717 1.785065 5 6 0 3.540178 -0.014624 2.621587 6 6 0 3.351950 0.015975 4.009255 7 6 0 2.069932 0.051508 4.571294 8 6 0 0.970829 0.054955 3.749490 9 1 0 -0.019697 0.083522 4.183282 10 1 0 1.949149 0.075289 5.645550 11 1 0 4.216867 0.012568 4.661328 12 1 0 4.541012 -0.041006 2.212933 13 1 0 2.600869 -0.032150 0.716042 14 6 0 -1.366984 0.113130 2.120911 15 8 0 -1.868265 1.191472 2.303172 16 8 0 -1.907164 -1.070733 2.368250 17 1 0 -2.807454 -0.955394 2.724872 18 1 0 -0.570890 0.836067 -0.336040 19 1 0 0.966010 -0.060533 -0.432284 20 1 0 -0.597415 -0.906975 -0.287233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473162 0.000000 3 C 2.565645 1.392081 0.000000 4 C 3.025724 2.460676 1.429731 0.000000 5 C 4.397872 3.705811 2.429255 1.372851 0.000000 6 C 5.211224 4.179403 2.787493 2.399635 1.400710 7 C 4.996396 3.697246 2.433430 2.812920 2.442817 8 C 3.847770 2.444663 1.431353 2.460881 2.806878 9 H 4.154122 2.681237 2.183618 3.444941 3.888603 10 H 5.948880 4.575406 3.418501 3.893978 3.418159 11 H 6.272159 5.262575 3.870678 3.374823 2.149230 12 H 5.050299 4.589268 3.414416 2.132967 1.081371 13 H 2.702711 2.710783 2.182931 1.079622 2.124549 14 C 2.494390 1.510294 2.506241 3.835326 4.934292 15 O 3.179048 2.357540 3.217329 4.513626 5.550434 16 O 3.181699 2.361495 3.227358 4.523824 5.554555 17 H 3.988976 3.216019 4.075648 5.425454 6.417799 18 H 1.096818 2.098315 3.262682 3.788151 5.135378 19 H 1.083829 2.161078 2.765632 2.669513 3.994318 20 H 1.097000 2.099643 3.268113 3.794232 5.135874 6 7 8 9 10 6 C 0.000000 7 C 1.400257 0.000000 8 C 2.395565 1.372371 0.000000 9 H 3.376810 2.125589 1.081727 0.000000 10 H 2.156115 1.081287 2.133675 2.452479 0.000000 11 H 1.083186 2.149175 3.371944 4.264040 2.472888 12 H 2.154968 3.417113 3.887984 4.969693 4.302806 13 H 3.378119 3.892539 3.444768 4.347700 4.973563 14 C 5.083662 4.221441 2.849741 2.463622 4.839551 15 O 5.616329 4.685434 3.382892 2.859995 5.195191 16 O 5.615346 4.682961 3.384944 2.861674 5.188952 17 H 6.366431 5.311499 4.043027 3.313291 5.676085 18 H 5.911244 5.627735 4.436055 4.614586 6.535197 19 H 5.042403 5.125134 4.183372 4.721846 6.158335 20 H 5.908395 5.624831 4.436196 4.615230 6.530525 11 12 13 14 15 11 H 0.000000 12 H 2.470339 0.000000 13 H 4.263652 2.450493 0.000000 14 C 6.135407 5.910722 4.211724 0.000000 15 O 6.631708 6.527325 4.897897 1.203048 0.000000 16 O 6.628387 6.531725 4.912312 1.324577 2.263475 17 H 7.350367 7.422811 5.842750 1.892476 2.380954 18 H 6.969537 5.779105 3.452641 2.681978 2.962252 19 H 6.043037 4.447268 1.998055 3.462921 4.133202 20 H 6.964993 5.779634 3.464232 2.726171 3.567737 16 17 18 19 20 16 O 0.000000 17 H 0.975194 0.000000 18 H 3.568570 4.192938 0.000000 19 H 4.137466 5.000744 1.781913 0.000000 20 H 2.965443 3.736227 1.743927 1.783761 0.000000 Stoichiometry C9H9O2(1+) Framework group C1[X(C9H9O2)] Deg. of freedom 54 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 -1.495146 2.009595 -0.021072 2 6 0 -0.952356 0.640285 0.002947 3 6 0 0.389184 0.268644 0.009379 4 6 0 1.432588 1.245841 -0.013538 5 6 0 2.747345 0.850922 -0.026806 6 6 0 3.064650 -0.513314 -0.013928 7 6 0 2.066167 -1.494678 0.012098 8 6 0 0.746767 -1.117250 0.023701 9 1 0 -0.024851 -1.875068 0.044928 10 1 0 2.335112 -2.541934 0.022207 11 1 0 4.104832 -0.815334 -0.023821 12 1 0 3.537537 1.588882 -0.046143 13 1 0 1.192101 2.298301 -0.022312 14 6 0 -2.017048 -0.426690 0.097727 15 8 0 -2.417981 -0.788537 1.172735 16 8 0 -2.437186 -0.835187 -1.090178 17 1 0 -3.151655 -1.489884 -0.981047 18 1 0 -2.144194 2.143640 0.852871 19 1 0 -0.744204 2.790897 -0.039486 20 1 0 -2.156246 2.110170 -0.890693 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1878164 0.7624657 0.6265881 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.1985488921 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. 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 -1.495146 2.009595 -0.021072 2 C 2 1.9255 1.100 -0.952356 0.640285 0.002947 3 C 3 1.9255 1.100 0.389184 0.268644 0.009379 4 C 4 1.9255 1.100 1.432588 1.245841 -0.013538 5 C 5 1.9255 1.100 2.747345 0.850922 -0.026806 6 C 6 1.9255 1.100 3.064650 -0.513314 -0.013928 7 C 7 1.9255 1.100 2.066167 -1.494678 0.012098 8 C 8 1.9255 1.100 0.746767 -1.117250 0.023701 9 H 9 1.4430 1.100 -0.024851 -1.875068 0.044928 10 H 10 1.4430 1.100 2.335112 -2.541934 0.022207 11 H 11 1.4430 1.100 4.104832 -0.815334 -0.023821 12 H 12 1.4430 1.100 3.537537 1.588882 -0.046143 13 H 13 1.4430 1.100 1.192101 2.298301 -0.022312 14 C 14 1.9255 1.100 -2.017048 -0.426690 0.097727 15 O 15 1.7500 1.100 -2.417981 -0.788537 1.172735 16 O 16 1.7500 1.100 -2.437186 -0.835187 -1.090178 17 H 17 1.4430 1.100 -3.151655 -1.489884 -0.981047 18 H 18 1.4430 1.100 -2.144194 2.143640 0.852871 19 H 19 1.4430 1.100 -0.744204 2.790897 -0.039486 20 H 20 1.4430 1.100 -2.156246 2.110170 -0.890693 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.36D-06 NBF= 351 NBsUse= 350 1.00D-06 EigRej= 7.05D-07 NBFU= 350 Initial guess from the checkpoint file: "/scratch/webmo-13362/556667/Gau-8963.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001570 -0.000588 0.000059 Ang= -0.19 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= 8406828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 284. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1624 278. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 284. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1639 252. Error on total polarization charges = 0.00994 SCF Done: E(RB3LYP) = -498.778904830 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0041 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 -0.000009342 0.000128585 -0.000051531 2 6 0.000067184 0.000061700 0.000124362 3 6 -0.000093690 -0.000055639 -0.000082662 4 6 0.000030534 0.000018448 0.000016092 5 6 -0.000031382 -0.000005459 -0.000034153 6 6 -0.000014067 0.000002994 0.000007656 7 6 0.000000542 0.000004684 -0.000032210 8 6 0.000068348 0.000006187 0.000059385 9 1 0.000017007 -0.000007019 -0.000021935 10 1 0.000017718 0.000009998 -0.000017796 11 1 -0.000006794 -0.000003551 -0.000018918 12 1 -0.000017173 -0.000003591 -0.000004910 13 1 -0.000009967 -0.000012964 0.000001054 14 6 0.000021365 0.000163848 -0.000011213 15 8 0.000107234 -0.000151501 -0.000057153 16 8 -0.000180671 -0.000041234 0.000075838 17 1 0.000087531 0.000017986 -0.000025452 18 1 -0.000023843 -0.000081180 0.000034982 19 1 -0.000035311 -0.000033631 0.000026077 20 1 0.000004777 -0.000018660 0.000012486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180671 RMS 0.000058231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195147 RMS 0.000040771 Search for a local minimum. Step number 8 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -6.10D-08 DEPred=-9.14D-07 R= 6.68D-02 Trust test= 6.68D-02 RLast= 2.88D-02 DXMaxT set to 2.52D-01 ITU= -1 0 1 1 0 1 1 0 Eigenvalues --- 0.00078 0.00829 0.01551 0.01622 0.01714 Eigenvalues --- 0.01857 0.01943 0.02013 0.02040 0.02131 Eigenvalues --- 0.02138 0.02218 0.02239 0.02683 0.06502 Eigenvalues --- 0.06784 0.07945 0.15267 0.15937 0.16000 Eigenvalues --- 0.16000 0.16007 0.16016 0.16078 0.16146 Eigenvalues --- 0.16346 0.21929 0.22031 0.22780 0.23507 Eigenvalues --- 0.25014 0.25268 0.27293 0.30408 0.32711 Eigenvalues --- 0.33784 0.34021 0.35067 0.35338 0.35490 Eigenvalues --- 0.35513 0.35607 0.35960 0.37330 0.38243 Eigenvalues --- 0.41361 0.43905 0.44571 0.47052 0.47524 Eigenvalues --- 0.51367 0.54486 0.59134 1.07229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-1.33706625D-06. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.77055 -1.65629 -0.44619 0.34805 -0.03103 RFO-DIIS coefs: 0.01492 0.00000 Iteration 1 RMS(Cart)= 0.00581140 RMS(Int)= 0.00001625 Iteration 2 RMS(Cart)= 0.00002016 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78387 -0.00001 -0.00016 0.00032 0.00016 2.78404 R2 2.07269 -0.00006 -0.00043 0.00012 -0.00031 2.07238 R3 2.04814 -0.00003 -0.00011 0.00001 -0.00010 2.04804 R4 2.07303 0.00000 -0.00002 0.00009 0.00007 2.07310 R5 2.63065 -0.00010 -0.00046 0.00021 -0.00025 2.63040 R6 2.85404 -0.00006 -0.00024 -0.00001 -0.00026 2.85379 R7 2.70180 -0.00002 -0.00011 0.00010 -0.00001 2.70179 R8 2.70487 0.00000 0.00004 0.00006 0.00010 2.70496 R9 2.59431 -0.00005 -0.00006 -0.00004 -0.00010 2.59422 R10 2.04019 -0.00001 0.00002 -0.00004 -0.00002 2.04017 R11 2.64696 -0.00001 0.00010 -0.00009 0.00001 2.64696 R12 2.04349 -0.00002 -0.00007 0.00003 -0.00004 2.04345 R13 2.64610 -0.00004 -0.00015 0.00004 -0.00011 2.64599 R14 2.04693 -0.00002 -0.00005 0.00001 -0.00004 2.04688 R15 2.59340 -0.00005 -0.00007 -0.00004 -0.00011 2.59330 R16 2.04334 -0.00001 -0.00002 -0.00001 -0.00003 2.04331 R17 2.04417 -0.00002 -0.00022 0.00012 -0.00010 2.04407 R18 2.27343 -0.00020 -0.00011 -0.00001 -0.00013 2.27331 R19 2.50309 0.00008 0.00057 -0.00021 0.00035 2.50344 R20 1.84285 -0.00010 -0.00012 -0.00001 -0.00014 1.84271 A1 1.89509 -0.00000 0.00003 0.00052 0.00054 1.89564 A2 1.99879 -0.00001 -0.00003 0.00008 0.00005 1.99884 A3 1.89673 -0.00002 -0.00107 0.00006 -0.00101 1.89571 A4 1.91287 0.00004 0.00105 -0.00014 0.00091 1.91378 A5 1.83778 -0.00001 0.00021 -0.00029 -0.00008 1.83770 A6 1.91558 -0.00001 -0.00017 -0.00027 -0.00044 1.91514 A7 2.21843 0.00001 -0.00014 0.00008 -0.00006 2.21837 A8 1.98007 -0.00009 -0.00070 0.00008 -0.00063 1.97945 A9 2.08342 0.00008 0.00079 -0.00016 0.00063 2.08405 A10 2.11853 -0.00002 -0.00022 0.00007 -0.00015 2.11838 A11 2.09357 0.00003 0.00017 0.00005 0.00023 2.09380 A12 2.07102 -0.00001 0.00005 -0.00011 -0.00006 2.07095 A13 2.09723 -0.00000 -0.00011 0.00009 -0.00001 2.09721 A14 2.09885 -0.00000 0.00006 -0.00003 0.00004 2.09889 A15 2.08710 0.00000 0.00005 -0.00007 -0.00002 2.08708 A16 2.09097 0.00001 0.00009 -0.00005 0.00004 2.09101 A17 2.09864 -0.00000 -0.00014 0.00011 -0.00004 2.09860 A18 2.09358 -0.00000 0.00006 -0.00006 -0.00000 2.09357 A19 2.11909 0.00000 -0.00002 0.00003 0.00001 2.11910 A20 2.08176 0.00000 0.00009 -0.00008 0.00001 2.08177 A21 2.08233 -0.00000 -0.00007 0.00005 -0.00002 2.08231 A22 2.08628 -0.00000 -0.00003 0.00001 -0.00002 2.08626 A23 2.09625 -0.00000 0.00001 -0.00000 0.00000 2.09625 A24 2.10066 0.00001 0.00003 -0.00001 0.00002 2.10068 A25 2.10178 0.00001 0.00003 0.00002 0.00005 2.10183 A26 2.09475 -0.00003 -0.00061 0.00026 -0.00036 2.09439 A27 2.08666 0.00001 0.00058 -0.00028 0.00030 2.08696 A28 2.09844 -0.00012 -0.00032 -0.00042 -0.00074 2.09770 A29 1.96622 0.00016 0.00097 0.00017 0.00114 1.96736 A30 2.21793 -0.00004 -0.00067 0.00024 -0.00043 2.21750 A31 1.91672 -0.00003 -0.00046 -0.00016 -0.00062 1.91610 D1 -2.13930 -0.00003 -0.00388 -0.00118 -0.00506 -2.14437 D2 0.94745 -0.00005 -0.00500 -0.00120 -0.00620 0.94125 D3 0.00470 0.00001 -0.00252 -0.00091 -0.00343 0.00127 D4 3.09145 -0.00000 -0.00364 -0.00092 -0.00456 3.08689 D5 2.15347 -0.00001 -0.00358 -0.00115 -0.00473 2.14874 D6 -1.04297 -0.00003 -0.00470 -0.00116 -0.00586 -1.04883 D7 -0.00465 0.00002 0.00400 0.00060 0.00460 -0.00004 D8 -3.13353 0.00001 0.00368 -0.00016 0.00352 -3.13001 D9 -3.08851 0.00004 0.00523 0.00061 0.00583 -3.08267 D10 0.06580 0.00003 0.00490 -0.00016 0.00475 0.07055 D11 -1.53418 0.00002 -0.00955 0.00034 -0.00921 -1.54339 D12 1.57302 -0.00001 -0.01019 -0.00003 -0.01022 1.56280 D13 1.55723 0.00001 -0.01061 0.00034 -0.01027 1.54696 D14 -1.61876 -0.00002 -0.01125 -0.00003 -0.01127 -1.63003 D15 -3.12454 -0.00002 -0.00134 -0.00007 -0.00141 -3.12595 D16 0.01514 -0.00001 0.00058 -0.00110 -0.00052 0.01462 D17 0.00450 -0.00000 -0.00102 0.00068 -0.00034 0.00417 D18 -3.13901 0.00000 0.00090 -0.00034 0.00056 -3.13845 D19 3.12634 0.00001 0.00053 0.00015 0.00068 3.12702 D20 -0.01645 0.00002 0.00022 0.00113 0.00135 -0.01510 D21 -0.00288 0.00000 0.00022 -0.00060 -0.00038 -0.00326 D22 3.13751 0.00000 -0.00009 0.00038 0.00029 3.13780 D23 -0.00321 0.00000 0.00120 -0.00055 0.00065 -0.00255 D24 3.13945 0.00000 0.00135 -0.00058 0.00078 3.14023 D25 3.14029 -0.00000 -0.00071 0.00047 -0.00024 3.14006 D26 -0.00023 0.00000 -0.00056 0.00044 -0.00011 -0.00035 D27 0.00024 0.00000 -0.00060 0.00032 -0.00028 -0.00004 D28 -3.14081 -0.00000 -0.00071 0.00049 -0.00023 -3.14104 D29 3.14077 -0.00000 -0.00075 0.00035 -0.00040 3.14037 D30 -0.00029 -0.00000 -0.00086 0.00051 -0.00035 -0.00063 D31 0.00139 -0.00000 -0.00021 -0.00023 -0.00043 0.00096 D32 -3.14098 0.00000 0.00001 -0.00013 -0.00012 -3.14110 D33 -3.14074 -0.00000 -0.00009 -0.00040 -0.00049 -3.14123 D34 0.00007 0.00000 0.00013 -0.00030 -0.00017 -0.00010 D35 -0.00000 0.00000 0.00038 0.00037 0.00075 0.00075 D36 -3.14040 -0.00000 0.00069 -0.00060 0.00008 -3.14032 D37 -3.14081 -0.00000 0.00016 0.00027 0.00043 -3.14038 D38 0.00198 -0.00000 0.00047 -0.00070 -0.00023 0.00174 D39 -3.09400 0.00002 -0.00196 0.00157 -0.00039 -3.09439 D40 0.01035 -0.00001 -0.00264 0.00116 -0.00148 0.00886 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.016716 0.001800 NO RMS Displacement 0.005813 0.001200 NO Predicted change in Energy=-4.984893D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013686 -0.038445 0.032169 2 6 0 0.007461 0.006265 1.504587 3 6 0 1.129501 0.021044 2.328191 4 6 0 2.451809 -0.007752 1.785254 5 6 0 3.540749 -0.010869 2.621184 6 6 0 3.353208 0.017363 4.008998 7 6 0 2.071474 0.049043 4.571770 8 6 0 0.971983 0.051505 3.750576 9 1 0 -0.018461 0.077170 4.184609 10 1 0 1.951227 0.070940 5.646110 11 1 0 4.218464 0.015182 4.660589 12 1 0 4.541406 -0.033909 2.211955 13 1 0 2.600583 -0.028130 0.716135 14 6 0 -1.366649 0.115304 2.121442 15 8 0 -1.861056 1.195645 2.310096 16 8 0 -1.915825 -1.066494 2.359685 17 1 0 -2.815399 -0.946549 2.716391 18 1 0 -0.574549 0.828908 -0.336314 19 1 0 0.965698 -0.062856 -0.431277 20 1 0 -0.594602 -0.913945 -0.283308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473248 0.000000 3 C 2.565566 1.391946 0.000000 4 C 3.025379 2.460449 1.429723 0.000000 5 C 4.397473 3.705564 2.429194 1.372800 0.000000 6 C 5.210975 4.179260 2.787472 2.399622 1.400713 7 C 4.996351 3.697241 2.433463 2.812926 2.442774 8 C 3.847881 2.444753 1.431405 2.460872 2.806774 9 H 4.154052 2.681085 2.183404 3.444757 3.888447 10 H 5.948881 4.575438 3.418525 3.893968 3.418107 11 H 6.271861 5.262412 3.870634 3.374781 2.149221 12 H 5.049787 4.588969 3.414327 2.132879 1.081348 13 H 2.702280 2.710557 2.182939 1.079613 2.124481 14 C 2.493835 1.510159 2.506471 3.835204 4.934391 15 O 3.181934 2.356868 3.213012 4.508262 5.543640 16 O 3.176846 2.362421 3.233843 4.530688 5.563895 17 H 3.984884 3.216343 4.080339 5.430639 6.425354 18 H 1.096654 2.098665 3.264356 3.789446 5.136896 19 H 1.083777 2.161149 2.765598 2.669189 3.993884 20 H 1.097036 2.099008 3.265985 3.792197 5.133493 6 7 8 9 10 6 C 0.000000 7 C 1.400199 0.000000 8 C 2.395450 1.372314 0.000000 9 H 3.376768 2.125679 1.081675 0.000000 10 H 2.156051 1.081271 2.133623 2.452692 0.000000 11 H 1.083164 2.149093 3.371807 4.264028 2.472797 12 H 2.154949 3.417041 3.887857 4.969515 4.302725 13 H 3.378085 3.892535 3.444780 4.347503 4.973543 14 C 5.084241 4.222462 2.850850 2.464898 4.840822 15 O 5.609203 4.679172 3.377891 2.856561 5.189167 16 O 5.626516 4.694283 3.394692 2.870245 5.200811 17 H 6.375866 5.321199 4.050915 3.320622 5.686762 18 H 5.913342 5.630179 4.438332 4.616610 6.537849 19 H 5.042091 5.125011 4.183422 4.721714 6.158231 20 H 5.905627 5.622018 4.433791 4.612649 6.527576 11 12 13 14 15 11 H 0.000000 12 H 2.470326 0.000000 13 H 4.263582 2.450368 0.000000 14 C 6.136023 5.910632 4.211222 0.000000 15 O 6.624113 6.520195 4.893317 1.202982 0.000000 16 O 6.640307 6.540939 4.917051 1.324764 2.263345 17 H 7.360711 7.430339 5.846142 1.892187 2.380093 18 H 6.971669 5.780236 3.453061 2.679034 2.965313 19 H 6.042655 4.446707 1.997651 3.462364 4.133943 20 H 6.962112 5.777489 3.463057 2.727312 3.574915 16 17 18 19 20 16 O 0.000000 17 H 0.975120 0.000000 18 H 3.558087 4.182423 0.000000 19 H 4.135207 4.998542 1.782309 0.000000 20 H 2.958769 3.732452 1.743774 1.783475 0.000000 Stoichiometry C9H9O2(1+) Framework group C1[X(C9H9O2)] Deg. of freedom 54 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 -1.494855 2.008671 -0.021934 2 6 0 -0.951846 0.639355 0.002099 3 6 0 0.389637 0.267996 0.007614 4 6 0 1.432700 1.245641 -0.010800 5 6 0 2.747567 0.851250 -0.023421 6 6 0 3.065395 -0.512903 -0.015106 7 6 0 2.067315 -1.494712 0.005997 8 6 0 0.747818 -1.117834 0.017734 9 1 0 -0.023731 -1.875744 0.035238 10 1 0 2.336660 -2.541878 0.012526 11 1 0 4.105684 -0.814482 -0.024662 12 1 0 3.537483 1.589569 -0.038627 13 1 0 1.191880 2.298040 -0.015826 14 6 0 -2.016825 -0.426897 0.099602 15 8 0 -2.408645 -0.793878 1.176155 16 8 0 -2.449150 -0.828270 -1.086566 17 1 0 -3.162941 -1.482931 -0.973517 18 1 0 -2.147382 2.141769 0.849355 19 1 0 -0.744090 2.790125 -0.037792 20 1 0 -2.152632 2.109306 -0.894109 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1892266 0.7620047 0.6263659 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.1748829803 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. 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 -1.494855 2.008671 -0.021934 2 C 2 1.9255 1.100 -0.951846 0.639355 0.002099 3 C 3 1.9255 1.100 0.389637 0.267996 0.007614 4 C 4 1.9255 1.100 1.432700 1.245641 -0.010800 5 C 5 1.9255 1.100 2.747567 0.851250 -0.023421 6 C 6 1.9255 1.100 3.065395 -0.512903 -0.015106 7 C 7 1.9255 1.100 2.067315 -1.494712 0.005997 8 C 8 1.9255 1.100 0.747818 -1.117834 0.017734 9 H 9 1.4430 1.100 -0.023731 -1.875744 0.035238 10 H 10 1.4430 1.100 2.336660 -2.541878 0.012526 11 H 11 1.4430 1.100 4.105684 -0.814482 -0.024662 12 H 12 1.4430 1.100 3.537483 1.589569 -0.038627 13 H 13 1.4430 1.100 1.191880 2.298040 -0.015826 14 C 14 1.9255 1.100 -2.016825 -0.426897 0.099602 15 O 15 1.7500 1.100 -2.408645 -0.793878 1.176155 16 O 16 1.7500 1.100 -2.449150 -0.828270 -1.086566 17 H 17 1.4430 1.100 -3.162941 -1.482931 -0.973517 18 H 18 1.4430 1.100 -2.147382 2.141769 0.849355 19 H 19 1.4430 1.100 -0.744090 2.790125 -0.037792 20 H 20 1.4430 1.100 -2.152632 2.109306 -0.894109 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.36D-06 NBF= 351 NBsUse= 350 1.00D-06 EigRej= 7.07D-07 NBFU= 350 Initial guess from the checkpoint file: "/scratch/webmo-13362/556667/Gau-8963.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000873 -0.000547 0.000042 Ang= -0.12 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= 8406828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 261. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1130 128. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 261. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1655 271. Error on total polarization charges = 0.00994 SCF Done: E(RB3LYP) = -498.778905315 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0041 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 -0.000005782 0.000055448 0.000026286 2 6 -0.000021433 0.000080462 -0.000006729 3 6 -0.000010204 -0.000020223 0.000003639 4 6 0.000007706 -0.000009731 0.000007925 5 6 -0.000000299 -0.000004429 -0.000008409 6 6 0.000016487 0.000001072 -0.000016972 7 6 -0.000013141 0.000005588 0.000001619 8 6 0.000014373 -0.000012003 -0.000045667 9 1 -0.000009874 -0.000001139 0.000018566 10 1 0.000013826 0.000009272 -0.000006383 11 1 0.000008202 -0.000001362 -0.000012936 12 1 -0.000000014 -0.000010642 -0.000007217 13 1 -0.000008588 -0.000013062 -0.000002089 14 6 -0.000053860 -0.000091811 0.000079240 15 8 0.000069903 -0.000012543 -0.000023548 16 8 0.000021630 0.000089729 0.000033207 17 1 0.000011793 -0.000000023 -0.000016937 18 1 -0.000015734 -0.000029465 -0.000016617 19 1 -0.000017692 -0.000007996 -0.000002858 20 1 -0.000007298 -0.000027139 -0.000004120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091811 RMS 0.000029458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083908 RMS 0.000021261 Search for a local minimum. Step number 9 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -4.84D-07 DEPred=-4.98D-07 R= 9.71D-01 Trust test= 9.71D-01 RLast= 2.61D-02 DXMaxT set to 2.52D-01 ITU= 0 -1 0 1 1 0 1 1 0 Eigenvalues --- 0.00061 0.00597 0.01582 0.01623 0.01847 Eigenvalues --- 0.01868 0.01947 0.02013 0.02050 0.02130 Eigenvalues --- 0.02141 0.02218 0.02241 0.02825 0.06424 Eigenvalues --- 0.06746 0.07920 0.15753 0.15951 0.16000 Eigenvalues --- 0.16000 0.16008 0.16018 0.16070 0.16270 Eigenvalues --- 0.16490 0.21923 0.22030 0.22335 0.23516 Eigenvalues --- 0.25057 0.25294 0.27409 0.30635 0.33094 Eigenvalues --- 0.33792 0.33953 0.35133 0.35336 0.35488 Eigenvalues --- 0.35513 0.35583 0.36326 0.37572 0.38269 Eigenvalues --- 0.41872 0.44165 0.44635 0.47051 0.48246 Eigenvalues --- 0.51909 0.53279 0.61897 1.04077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.69434378D-07. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.23030 0.19116 -0.94325 0.42724 0.15520 RFO-DIIS coefs: -0.02562 -0.03503 0.00000 Iteration 1 RMS(Cart)= 0.00082832 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78404 0.00001 0.00001 0.00004 0.00005 2.78409 R2 2.07238 -0.00001 -0.00014 0.00008 -0.00006 2.07232 R3 2.04804 -0.00001 -0.00003 0.00002 -0.00001 2.04803 R4 2.07310 0.00002 0.00005 0.00003 0.00008 2.07318 R5 2.63040 -0.00002 -0.00010 0.00002 -0.00009 2.63031 R6 2.85379 -0.00004 -0.00008 -0.00006 -0.00014 2.85365 R7 2.70179 0.00000 0.00002 -0.00003 -0.00001 2.70177 R8 2.70496 -0.00003 0.00006 -0.00010 -0.00004 2.70493 R9 2.59422 -0.00000 -0.00002 0.00000 -0.00001 2.59420 R10 2.04017 -0.00000 0.00002 -0.00002 0.00000 2.04018 R11 2.64696 -0.00001 0.00004 -0.00005 -0.00001 2.64695 R12 2.04345 -0.00000 -0.00001 0.00000 -0.00001 2.04344 R13 2.64599 0.00001 -0.00002 0.00003 0.00001 2.64600 R14 2.04688 -0.00000 -0.00001 0.00001 -0.00001 2.04688 R15 2.59330 -0.00001 -0.00002 -0.00000 -0.00003 2.59327 R16 2.04331 -0.00000 -0.00001 -0.00000 -0.00001 2.04330 R17 2.04407 0.00002 -0.00001 0.00006 0.00005 2.04412 R18 2.27331 -0.00005 -0.00016 0.00011 -0.00005 2.27326 R19 2.50344 -0.00008 0.00015 -0.00026 -0.00010 2.50334 R20 1.84271 -0.00002 -0.00013 0.00008 -0.00005 1.84266 A1 1.89564 0.00004 -0.00005 0.00047 0.00043 1.89606 A2 1.99884 0.00000 0.00000 -0.00004 -0.00004 1.99880 A3 1.89571 -0.00000 -0.00003 -0.00018 -0.00021 1.89550 A4 1.91378 -0.00001 0.00037 -0.00023 0.00014 1.91392 A5 1.83770 -0.00002 -0.00014 0.00005 -0.00010 1.83760 A6 1.91514 -0.00001 -0.00016 -0.00005 -0.00022 1.91492 A7 2.21837 0.00004 0.00003 0.00003 0.00005 2.21842 A8 1.97945 0.00003 -0.00027 0.00032 0.00005 1.97949 A9 2.08405 -0.00006 0.00025 -0.00034 -0.00009 2.08396 A10 2.11838 0.00005 -0.00003 0.00010 0.00007 2.11845 A11 2.09380 -0.00005 0.00010 -0.00018 -0.00008 2.09372 A12 2.07095 0.00000 -0.00006 0.00007 0.00001 2.07096 A13 2.09721 -0.00000 -0.00000 -0.00001 -0.00001 2.09721 A14 2.09889 -0.00000 -0.00004 0.00001 -0.00003 2.09886 A15 2.08708 0.00000 0.00005 -0.00000 0.00004 2.08712 A16 2.09101 -0.00000 0.00003 -0.00003 -0.00000 2.09101 A17 2.09860 0.00001 0.00000 0.00003 0.00003 2.09863 A18 2.09357 -0.00000 -0.00003 0.00001 -0.00003 2.09355 A19 2.11910 -0.00000 -0.00000 0.00000 0.00000 2.11910 A20 2.08177 -0.00000 0.00001 -0.00002 -0.00001 2.08176 A21 2.08231 0.00000 -0.00001 0.00002 0.00001 2.08232 A22 2.08626 -0.00000 -0.00004 0.00003 -0.00001 2.08625 A23 2.09625 -0.00000 -0.00001 0.00001 -0.00000 2.09624 A24 2.10068 0.00000 0.00005 -0.00004 0.00002 2.10069 A25 2.10183 0.00000 0.00008 -0.00007 0.00001 2.10184 A26 2.09439 0.00001 -0.00015 0.00020 0.00004 2.09444 A27 2.08696 -0.00001 0.00008 -0.00013 -0.00005 2.08691 A28 2.09770 -0.00008 -0.00055 0.00012 -0.00044 2.09726 A29 1.96736 0.00004 0.00058 -0.00028 0.00030 1.96765 A30 2.21750 0.00005 -0.00003 0.00017 0.00013 2.21764 A31 1.91610 0.00001 -0.00007 0.00006 -0.00001 1.91609 D1 -2.14437 -0.00002 -0.00159 -0.00050 -0.00210 -2.14646 D2 0.94125 -0.00001 -0.00153 -0.00037 -0.00190 0.93935 D3 0.00127 -0.00000 -0.00115 -0.00047 -0.00162 -0.00035 D4 3.08689 0.00000 -0.00109 -0.00033 -0.00142 3.08547 D5 2.14874 -0.00002 -0.00138 -0.00071 -0.00209 2.14664 D6 -1.04883 -0.00001 -0.00133 -0.00057 -0.00190 -1.05073 D7 -0.00004 0.00000 0.00117 -0.00044 0.00073 0.00069 D8 -3.13001 0.00001 0.00075 -0.00020 0.00055 -3.12946 D9 -3.08267 -0.00001 0.00112 -0.00060 0.00052 -3.08215 D10 0.07055 -0.00001 0.00070 -0.00036 0.00034 0.07089 D11 -1.54339 0.00000 -0.00031 -0.00003 -0.00034 -1.54373 D12 1.56280 -0.00001 -0.00053 0.00003 -0.00050 1.56230 D13 1.54696 0.00001 -0.00026 0.00010 -0.00016 1.54681 D14 -1.63003 0.00000 -0.00048 0.00016 -0.00032 -1.63035 D15 -3.12595 -0.00000 -0.00083 0.00031 -0.00052 -3.12647 D16 0.01462 -0.00000 -0.00063 0.00022 -0.00042 0.01420 D17 0.00417 -0.00001 -0.00041 0.00006 -0.00034 0.00382 D18 -3.13845 -0.00001 -0.00021 -0.00002 -0.00024 -3.13869 D19 3.12702 0.00001 0.00075 -0.00018 0.00058 3.12760 D20 -0.01510 0.00000 0.00090 -0.00038 0.00052 -0.01458 D21 -0.00326 0.00001 0.00034 0.00006 0.00040 -0.00286 D22 3.13780 0.00001 0.00048 -0.00014 0.00034 3.13815 D23 -0.00255 -0.00000 0.00023 -0.00018 0.00004 -0.00251 D24 3.14023 0.00000 0.00026 -0.00015 0.00011 3.14034 D25 3.14006 -0.00000 0.00003 -0.00009 -0.00006 3.13999 D26 -0.00035 0.00000 0.00007 -0.00006 0.00000 -0.00034 D27 -0.00004 0.00000 0.00003 0.00018 0.00021 0.00018 D28 -3.14104 0.00000 -0.00004 0.00016 0.00012 -3.14092 D29 3.14037 0.00000 -0.00000 0.00015 0.00015 3.14052 D30 -0.00063 0.00000 -0.00008 0.00013 0.00006 -0.00058 D31 0.00096 -0.00000 -0.00010 -0.00006 -0.00016 0.00080 D32 -3.14110 -0.00000 -0.00008 -0.00002 -0.00010 -3.14120 D33 -3.14123 0.00000 -0.00003 -0.00004 -0.00006 -3.14129 D34 -0.00010 0.00000 -0.00000 -0.00000 -0.00001 -0.00011 D35 0.00075 -0.00001 -0.00009 -0.00006 -0.00015 0.00059 D36 -3.14032 -0.00000 -0.00023 0.00014 -0.00010 -3.14041 D37 -3.14038 -0.00001 -0.00012 -0.00010 -0.00021 -3.14059 D38 0.00174 -0.00000 -0.00026 0.00010 -0.00016 0.00159 D39 -3.09439 0.00003 0.00033 0.00054 0.00086 -3.09352 D40 0.00886 0.00001 0.00007 0.00060 0.00067 0.00953 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002916 0.001800 NO RMS Displacement 0.000828 0.001200 YES Predicted change in Energy=-1.143961D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013785 -0.038595 0.032210 2 6 0 0.007518 0.006296 1.504647 3 6 0 1.129561 0.020742 2.328173 4 6 0 2.451873 -0.007747 1.785249 5 6 0 3.540795 -0.010582 2.621190 6 6 0 3.353225 0.017584 4.008997 7 6 0 2.071465 0.048658 4.571758 8 6 0 0.972006 0.050765 3.750545 9 1 0 -0.018462 0.075872 4.184619 10 1 0 1.951202 0.070421 5.646094 11 1 0 4.218476 0.015741 4.660591 12 1 0 4.541473 -0.033286 2.212005 13 1 0 2.600625 -0.028013 0.716123 14 6 0 -1.366414 0.115680 2.121664 15 8 0 -1.859994 1.196360 2.310373 16 8 0 -1.916338 -1.065749 2.359709 17 1 0 -2.816055 -0.945276 2.715798 18 1 0 -0.576093 0.827604 -0.336699 19 1 0 0.965579 -0.061855 -0.431327 20 1 0 -0.593321 -0.915199 -0.282878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473275 0.000000 3 C 2.565581 1.391900 0.000000 4 C 3.025486 2.460449 1.429716 0.000000 5 C 4.397572 3.705537 2.429175 1.372792 0.000000 6 C 5.211021 4.179192 2.787446 2.399610 1.400708 7 C 4.996336 3.697139 2.433441 2.812920 2.442776 8 C 3.847828 2.444641 1.431386 2.460857 2.806757 9 H 4.153988 2.681000 2.183435 3.444782 3.888457 10 H 5.948844 4.575325 3.418503 3.893958 3.418101 11 H 6.271913 5.262342 3.870606 3.374763 2.149209 12 H 5.049941 4.588973 3.414316 2.132885 1.081344 13 H 2.702405 2.710564 2.182914 1.079615 2.124501 14 C 2.493837 1.510087 2.506302 3.835065 4.934184 15 O 3.181765 2.356490 3.212450 4.507530 5.542729 16 O 3.176791 2.362548 3.234031 4.531075 5.564355 17 H 3.984524 3.216355 4.080604 5.431018 6.425897 18 H 1.096624 2.098977 3.265245 3.790653 5.138135 19 H 1.083772 2.161139 2.765602 2.669309 3.994025 20 H 1.097077 2.098907 3.265256 3.791283 5.132530 6 7 8 9 10 6 C 0.000000 7 C 1.400205 0.000000 8 C 2.395433 1.372299 0.000000 9 H 3.376761 2.125656 1.081702 0.000000 10 H 2.156049 1.081266 2.133616 2.452655 0.000000 11 H 1.083161 2.149100 3.371791 4.264013 2.472799 12 H 2.154925 3.417029 3.887836 4.969520 4.302700 13 H 3.378091 3.892532 3.444753 4.347514 4.973535 14 C 5.083959 4.222140 2.850557 2.464618 4.840479 15 O 5.608251 4.678403 3.377381 2.856489 5.188448 16 O 5.626904 4.694425 3.394636 2.869760 5.200872 17 H 6.376479 5.321687 4.051198 3.320648 5.687268 18 H 5.914451 5.631098 4.439104 4.617182 6.538682 19 H 5.042186 5.125042 4.183393 4.721680 6.158247 20 H 5.904701 5.621174 4.433039 4.612073 6.526773 11 12 13 14 15 11 H 0.000000 12 H 2.470285 0.000000 13 H 4.263588 2.450424 0.000000 14 C 6.135726 5.910455 4.211128 0.000000 15 O 6.623079 6.519240 4.892632 1.202955 0.000000 16 O 6.640754 6.541492 4.917441 1.324710 2.263348 17 H 7.361413 7.430933 5.846409 1.892111 2.380132 18 H 6.972798 5.781565 3.454280 2.678617 2.965025 19 H 6.042764 4.446913 1.997790 3.462293 4.133266 20 H 6.961173 5.776532 3.462138 2.728041 3.576045 16 17 18 19 20 16 O 0.000000 17 H 0.975092 0.000000 18 H 3.556917 4.180703 0.000000 19 H 4.135593 4.998559 1.782370 0.000000 20 H 2.959106 3.732762 1.743719 1.783368 0.000000 Stoichiometry C9H9O2(1+) Framework group C1[X(C9H9O2)] Deg. of freedom 54 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 -1.495010 2.008619 -0.022218 2 6 0 -0.951854 0.639337 0.002006 3 6 0 0.389602 0.268052 0.007247 4 6 0 1.432678 1.245679 -0.010801 5 6 0 2.747533 0.851263 -0.023083 6 6 0 3.065325 -0.512893 -0.014836 7 6 0 2.067212 -1.494689 0.005603 8 6 0 0.747738 -1.117773 0.016929 9 1 0 -0.023825 -1.875720 0.033829 10 1 0 2.336536 -2.541857 0.012000 11 1 0 4.105612 -0.814485 -0.024009 12 1 0 3.537487 1.589542 -0.037910 13 1 0 1.191839 2.298077 -0.015714 14 6 0 -2.016616 -0.427005 0.099789 15 8 0 -2.407694 -0.793760 1.176659 16 8 0 -2.449655 -0.828449 -1.086034 17 1 0 -3.163805 -1.482590 -0.972489 18 1 0 -2.149083 2.141611 0.847889 19 1 0 -0.744290 2.790134 -0.036881 20 1 0 -2.151321 2.109410 -0.895531 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1892645 0.7620605 0.6264037 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.1862978595 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. 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 -1.495010 2.008619 -0.022218 2 C 2 1.9255 1.100 -0.951854 0.639337 0.002006 3 C 3 1.9255 1.100 0.389602 0.268052 0.007247 4 C 4 1.9255 1.100 1.432678 1.245679 -0.010801 5 C 5 1.9255 1.100 2.747533 0.851263 -0.023083 6 C 6 1.9255 1.100 3.065325 -0.512893 -0.014836 7 C 7 1.9255 1.100 2.067212 -1.494689 0.005603 8 C 8 1.9255 1.100 0.747738 -1.117773 0.016929 9 H 9 1.4430 1.100 -0.023825 -1.875720 0.033829 10 H 10 1.4430 1.100 2.336536 -2.541857 0.012000 11 H 11 1.4430 1.100 4.105612 -0.814485 -0.024009 12 H 12 1.4430 1.100 3.537487 1.589542 -0.037910 13 H 13 1.4430 1.100 1.191839 2.298077 -0.015714 14 C 14 1.9255 1.100 -2.016616 -0.427005 0.099789 15 O 15 1.7500 1.100 -2.407694 -0.793760 1.176659 16 O 16 1.7500 1.100 -2.449655 -0.828449 -1.086034 17 H 17 1.4430 1.100 -3.163805 -1.482590 -0.972489 18 H 18 1.4430 1.100 -2.149083 2.141611 0.847889 19 H 19 1.4430 1.100 -0.744290 2.790134 -0.036881 20 H 20 1.4430 1.100 -2.151321 2.109410 -0.895531 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.36D-06 NBF= 351 NBsUse= 350 1.00D-06 EigRej= 7.06D-07 NBFU= 350 Initial guess from the checkpoint file: "/scratch/webmo-13362/556667/Gau-8963.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000015 -0.000032 -0.000008 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= 8406828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 849. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1641 268. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 849. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-14 for 810 801. Error on total polarization charges = 0.00994 SCF Done: E(RB3LYP) = -498.778905544 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0041 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 -0.000006485 0.000039405 0.000021934 2 6 -0.000037895 0.000028755 -0.000038375 3 6 0.000018440 -0.000022620 0.000015672 4 6 0.000001333 -0.000002297 -0.000001001 5 6 0.000005535 -0.000005923 -0.000005855 6 6 0.000011271 -0.000004907 -0.000011973 7 6 0.000005351 0.000002484 0.000003222 8 6 -0.000003349 0.000005052 -0.000023877 9 1 0.000005641 0.000003172 0.000007711 10 1 0.000012766 0.000004747 -0.000002992 11 1 0.000009434 0.000000279 -0.000011175 12 1 0.000001621 -0.000011200 -0.000011051 13 1 -0.000005651 -0.000008895 -0.000001738 14 6 -0.000018066 -0.000086476 0.000032589 15 8 0.000009715 0.000034313 0.000003652 16 8 0.000026892 0.000068565 0.000017237 17 1 -0.000009873 -0.000000017 0.000007579 18 1 -0.000008587 -0.000021889 -0.000002784 19 1 -0.000012004 -0.000000222 -0.000004671 20 1 -0.000006091 -0.000022328 0.000005896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086476 RMS 0.000020882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055556 RMS 0.000011043 Search for a local minimum. Step number 10 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -2.29D-07 DEPred=-1.14D-07 R= 2.00D+00 Trust test= 2.00D+00 RLast= 5.10D-03 DXMaxT set to 2.52D-01 ITU= 0 0 -1 0 1 1 0 1 1 0 Eigenvalues --- 0.00070 0.00285 0.01598 0.01694 0.01761 Eigenvalues --- 0.01935 0.01947 0.02013 0.02058 0.02129 Eigenvalues --- 0.02147 0.02213 0.02245 0.02565 0.06526 Eigenvalues --- 0.06775 0.07921 0.15244 0.15854 0.15999 Eigenvalues --- 0.16000 0.16009 0.16021 0.16061 0.16213 Eigenvalues --- 0.16373 0.21947 0.22031 0.22506 0.23633 Eigenvalues --- 0.24462 0.25176 0.25391 0.30630 0.32657 Eigenvalues --- 0.33603 0.33971 0.35177 0.35338 0.35486 Eigenvalues --- 0.35513 0.35612 0.36373 0.37432 0.38272 Eigenvalues --- 0.41428 0.44052 0.44716 0.47112 0.48919 Eigenvalues --- 0.51463 0.55154 0.58271 1.06064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.81257624D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.44109 -1.23193 -0.34209 -0.01251 0.15283 RFO-DIIS coefs: -0.00740 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00134635 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78409 -0.00001 0.00012 -0.00010 0.00002 2.78411 R2 2.07232 -0.00001 -0.00013 -0.00001 -0.00014 2.07218 R3 2.04803 -0.00000 -0.00004 0.00004 -0.00001 2.04802 R4 2.07318 0.00001 0.00013 0.00000 0.00013 2.07331 R5 2.63031 0.00003 -0.00016 0.00016 0.00000 2.63031 R6 2.85365 -0.00000 -0.00024 0.00013 -0.00011 2.85354 R7 2.70177 0.00001 -0.00000 0.00001 0.00001 2.70178 R8 2.70493 -0.00001 -0.00003 0.00000 -0.00003 2.70490 R9 2.59420 0.00001 -0.00006 0.00005 -0.00000 2.59420 R10 2.04018 -0.00000 -0.00001 0.00000 -0.00001 2.04017 R11 2.64695 -0.00000 -0.00003 0.00002 -0.00001 2.64694 R12 2.04344 0.00000 -0.00002 0.00002 -0.00000 2.04344 R13 2.64600 0.00001 -0.00001 0.00002 0.00001 2.64601 R14 2.04688 0.00000 -0.00002 0.00002 -0.00000 2.04688 R15 2.59327 0.00001 -0.00007 0.00007 -0.00000 2.59327 R16 2.04330 0.00000 -0.00003 0.00002 -0.00001 2.04329 R17 2.04412 0.00000 0.00007 -0.00004 0.00003 2.04414 R18 2.27326 0.00002 -0.00014 0.00014 0.00000 2.27326 R19 2.50334 -0.00006 -0.00011 -0.00005 -0.00017 2.50317 R20 1.84266 0.00000 -0.00013 0.00011 -0.00002 1.84263 A1 1.89606 0.00002 0.00063 -0.00005 0.00058 1.89664 A2 1.99880 0.00000 -0.00004 0.00003 -0.00002 1.99878 A3 1.89550 -0.00001 -0.00031 -0.00010 -0.00040 1.89510 A4 1.91392 -0.00001 0.00034 -0.00011 0.00022 1.91415 A5 1.83760 -0.00000 -0.00021 0.00014 -0.00007 1.83754 A6 1.91492 -0.00000 -0.00042 0.00010 -0.00032 1.91460 A7 2.21842 0.00001 0.00009 -0.00008 0.00002 2.21843 A8 1.97949 0.00002 -0.00007 0.00013 0.00005 1.97955 A9 2.08396 -0.00003 -0.00001 -0.00005 -0.00006 2.08390 A10 2.11845 0.00003 0.00010 0.00001 0.00012 2.11856 A11 2.09372 -0.00002 -0.00007 -0.00002 -0.00008 2.09364 A12 2.07096 -0.00000 -0.00003 -0.00000 -0.00003 2.07093 A13 2.09721 0.00000 0.00001 0.00001 0.00002 2.09722 A14 2.09886 -0.00000 -0.00005 0.00001 -0.00004 2.09882 A15 2.08712 -0.00000 0.00005 -0.00003 0.00002 2.08714 A16 2.09101 -0.00000 -0.00000 -0.00000 -0.00000 2.09101 A17 2.09863 0.00000 0.00005 -0.00002 0.00003 2.09867 A18 2.09355 -0.00000 -0.00005 0.00002 -0.00003 2.09351 A19 2.11910 -0.00000 0.00001 -0.00001 -0.00001 2.11909 A20 2.08176 0.00000 -0.00002 0.00001 -0.00000 2.08176 A21 2.08232 0.00000 0.00001 0.00000 0.00001 2.08233 A22 2.08625 0.00000 -0.00002 0.00001 -0.00001 2.08624 A23 2.09624 -0.00000 -0.00001 -0.00000 -0.00002 2.09623 A24 2.10069 0.00000 0.00004 -0.00001 0.00002 2.10072 A25 2.10184 0.00000 0.00004 -0.00001 0.00003 2.10187 A26 2.09444 0.00000 0.00004 0.00000 0.00004 2.09448 A27 2.08691 -0.00001 -0.00008 0.00001 -0.00007 2.08684 A28 2.09726 -0.00003 -0.00087 0.00029 -0.00058 2.09668 A29 1.96765 0.00001 0.00070 -0.00022 0.00048 1.96813 A30 2.21764 0.00002 0.00017 -0.00006 0.00010 2.21774 A31 1.91609 0.00002 -0.00011 0.00019 0.00008 1.91617 D1 -2.14646 -0.00001 -0.00358 -0.00026 -0.00384 -2.15031 D2 0.93935 -0.00001 -0.00343 -0.00025 -0.00368 0.93567 D3 -0.00035 -0.00001 -0.00269 -0.00043 -0.00312 -0.00347 D4 3.08547 -0.00000 -0.00254 -0.00041 -0.00296 3.08251 D5 2.14664 -0.00002 -0.00350 -0.00035 -0.00386 2.14278 D6 -1.05073 -0.00001 -0.00335 -0.00034 -0.00369 -1.05442 D7 0.00069 -0.00000 0.00139 -0.00054 0.00085 0.00154 D8 -3.12946 -0.00000 0.00076 -0.00027 0.00048 -3.12898 D9 -3.08215 -0.00001 0.00124 -0.00056 0.00068 -3.08147 D10 0.07089 -0.00001 0.00060 -0.00029 0.00031 0.07119 D11 -1.54373 0.00000 0.00102 -0.00005 0.00097 -1.54276 D12 1.56230 0.00000 0.00074 0.00014 0.00088 1.56318 D13 1.54681 0.00001 0.00116 -0.00004 0.00112 1.54793 D14 -1.63035 0.00001 0.00088 0.00016 0.00104 -1.62932 D15 -3.12647 0.00000 -0.00110 0.00057 -0.00053 -3.12700 D16 0.01420 -0.00000 -0.00104 0.00050 -0.00054 0.01366 D17 0.00382 0.00000 -0.00048 0.00031 -0.00017 0.00366 D18 -3.13869 -0.00000 -0.00042 0.00024 -0.00018 -3.13887 D19 3.12760 0.00000 0.00121 -0.00059 0.00061 3.12821 D20 -0.01458 0.00000 0.00131 -0.00058 0.00073 -0.01385 D21 -0.00286 0.00000 0.00059 -0.00034 0.00025 -0.00261 D22 3.13815 0.00000 0.00069 -0.00032 0.00037 3.13852 D23 -0.00251 -0.00000 0.00001 -0.00009 -0.00007 -0.00258 D24 3.14034 -0.00000 0.00014 -0.00014 0.00000 3.14034 D25 3.13999 0.00000 -0.00005 -0.00001 -0.00006 3.13993 D26 -0.00034 0.00000 0.00008 -0.00006 0.00001 -0.00033 D27 0.00018 0.00000 0.00037 -0.00013 0.00024 0.00041 D28 -3.14092 0.00000 0.00024 0.00001 0.00025 -3.14067 D29 3.14052 0.00000 0.00024 -0.00008 0.00016 3.14068 D30 -0.00058 0.00000 0.00011 0.00006 0.00017 -0.00040 D31 0.00080 -0.00000 -0.00026 0.00011 -0.00015 0.00065 D32 -3.14120 -0.00000 -0.00016 0.00006 -0.00011 -3.14131 D33 -3.14129 -0.00000 -0.00013 -0.00003 -0.00016 -3.14145 D34 -0.00011 -0.00000 -0.00003 -0.00008 -0.00012 -0.00022 D35 0.00059 -0.00000 -0.00022 0.00013 -0.00010 0.00050 D36 -3.14041 -0.00000 -0.00033 0.00011 -0.00021 -3.14063 D37 -3.14059 -0.00000 -0.00032 0.00018 -0.00014 -3.14073 D38 0.00159 -0.00000 -0.00042 0.00016 -0.00026 0.00133 D39 -3.09352 0.00001 0.00155 -0.00050 0.00104 -3.09248 D40 0.00953 0.00001 0.00122 -0.00028 0.00094 0.01047 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005466 0.001800 NO RMS Displacement 0.001346 0.001200 NO Predicted change in Energy=-1.832844D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013836 -0.038529 0.032123 2 6 0 0.007540 0.006405 1.504569 3 6 0 1.129609 0.020363 2.328072 4 6 0 2.451974 -0.007710 1.785242 5 6 0 3.540849 -0.010409 2.621244 6 6 0 3.353190 0.017575 4.009036 7 6 0 2.071377 0.048046 4.571720 8 6 0 0.971979 0.049910 3.750428 9 1 0 -0.018516 0.074350 4.184514 10 1 0 1.951051 0.069581 5.646051 11 1 0 4.218407 0.016075 4.660674 12 1 0 4.541567 -0.032799 2.212146 13 1 0 2.600770 -0.027778 0.716123 14 6 0 -1.366247 0.116214 2.121687 15 8 0 -1.859331 1.197325 2.309227 16 8 0 -1.916538 -1.064686 2.361021 17 1 0 -2.816504 -0.943605 2.716240 18 1 0 -0.578985 0.825524 -0.337257 19 1 0 0.965529 -0.059182 -0.431527 20 1 0 -0.590551 -0.917249 -0.282491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473286 0.000000 3 C 2.565603 1.391902 0.000000 4 C 3.025657 2.460535 1.429721 0.000000 5 C 4.397741 3.705606 2.429191 1.372790 0.000000 6 C 5.211128 4.179217 2.787465 2.399602 1.400702 7 C 4.996354 3.697103 2.433444 2.812903 2.442770 8 C 3.847784 2.444569 1.431369 2.460825 2.806740 9 H 4.153928 2.680933 2.183457 3.444787 3.888454 10 H 5.948837 4.575271 3.418505 3.893937 3.418086 11 H 6.272029 5.262366 3.870623 3.374753 2.149201 12 H 5.050172 4.589074 3.414341 2.132903 1.081342 13 H 2.702617 2.710656 2.182891 1.079611 2.124508 14 C 2.493841 1.510029 2.506209 3.835019 4.934084 15 O 3.180942 2.356050 3.212375 4.507108 5.542374 16 O 3.177584 2.362800 3.233795 4.531293 5.564376 17 H 3.984795 3.216503 4.080652 5.431346 6.426181 18 H 1.096550 2.099355 3.266735 3.792888 5.140481 19 H 1.083768 2.161136 2.765616 2.669501 3.994253 20 H 1.097146 2.098674 3.263909 3.789425 5.130545 6 7 8 9 10 6 C 0.000000 7 C 1.400210 0.000000 8 C 2.395431 1.372297 0.000000 9 H 3.376746 2.125622 1.081715 0.000000 10 H 2.156041 1.081263 2.133626 2.452613 0.000000 11 H 1.083160 2.149111 3.371794 4.263994 2.472799 12 H 2.154900 3.417012 3.887816 4.969514 4.302669 13 H 3.378087 3.892511 3.444707 4.347508 4.973511 14 C 5.083788 4.221915 2.850350 2.464424 4.840226 15 O 5.608166 4.678694 3.377859 2.857686 5.188951 16 O 5.626479 4.693487 3.393568 2.867929 5.199638 17 H 6.376544 5.321424 4.050829 3.319759 5.686820 18 H 5.916506 5.632668 4.440297 4.617879 6.540070 19 H 5.042362 5.125122 4.183382 4.721653 6.158311 20 H 5.902897 5.619699 4.431854 4.611358 6.525426 11 12 13 14 15 11 H 0.000000 12 H 2.470245 0.000000 13 H 4.263585 2.450470 0.000000 14 C 6.135540 5.910386 4.211125 0.000000 15 O 6.622957 6.518752 4.891969 1.202956 0.000000 16 O 6.640331 6.541718 4.918022 1.324623 2.263327 17 H 7.361507 7.431345 5.846885 1.892077 2.380215 18 H 6.974919 5.784136 3.456671 2.677557 2.963343 19 H 6.042962 4.447219 1.998024 3.462202 4.131631 20 H 6.959314 5.774435 3.460190 2.729437 3.577461 16 17 18 19 20 16 O 0.000000 17 H 0.975079 0.000000 18 H 3.555650 4.178535 0.000000 19 H 4.137109 4.999441 1.782446 0.000000 20 H 2.961103 3.734695 1.743671 1.783220 0.000000 Stoichiometry C9H9O2(1+) Framework group C1[X(C9H9O2)] Deg. of freedom 54 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 -1.495147 2.008643 -0.023088 2 6 0 -0.951914 0.639389 0.001647 3 6 0 0.389559 0.268152 0.006749 4 6 0 1.432715 1.245706 -0.010952 5 6 0 2.747552 0.851221 -0.022751 6 6 0 3.065265 -0.512947 -0.014260 7 6 0 2.067075 -1.494683 0.005656 8 6 0 0.747625 -1.117674 0.016394 9 1 0 -0.023958 -1.875633 0.032687 10 1 0 2.336345 -2.541861 0.012155 11 1 0 4.105540 -0.814591 -0.022817 12 1 0 3.537575 1.589430 -0.037315 13 1 0 1.191914 2.298108 -0.015994 14 6 0 -2.016514 -0.426984 0.099943 15 8 0 -2.407739 -0.792190 1.177287 16 8 0 -2.449214 -0.830090 -1.085343 17 1 0 -3.163920 -1.483490 -0.971135 18 1 0 -2.152211 2.141324 0.844717 19 1 0 -0.744461 2.790229 -0.035213 20 1 0 -2.148497 2.109783 -0.898665 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1892251 0.7621088 0.6264286 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.1933438155 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. 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 -1.495147 2.008643 -0.023088 2 C 2 1.9255 1.100 -0.951914 0.639389 0.001647 3 C 3 1.9255 1.100 0.389559 0.268152 0.006749 4 C 4 1.9255 1.100 1.432715 1.245706 -0.010952 5 C 5 1.9255 1.100 2.747552 0.851221 -0.022751 6 C 6 1.9255 1.100 3.065265 -0.512947 -0.014260 7 C 7 1.9255 1.100 2.067075 -1.494683 0.005656 8 C 8 1.9255 1.100 0.747625 -1.117674 0.016394 9 H 9 1.4430 1.100 -0.023958 -1.875633 0.032687 10 H 10 1.4430 1.100 2.336345 -2.541861 0.012155 11 H 11 1.4430 1.100 4.105540 -0.814591 -0.022817 12 H 12 1.4430 1.100 3.537575 1.589430 -0.037315 13 H 13 1.4430 1.100 1.191914 2.298108 -0.015994 14 C 14 1.9255 1.100 -2.016514 -0.426984 0.099943 15 O 15 1.7500 1.100 -2.407739 -0.792190 1.177287 16 O 16 1.7500 1.100 -2.449214 -0.830090 -1.085343 17 H 17 1.4430 1.100 -3.163920 -1.483490 -0.971135 18 H 18 1.4430 1.100 -2.152211 2.141324 0.844717 19 H 19 1.4430 1.100 -0.744461 2.790229 -0.035213 20 H 20 1.4430 1.100 -2.148497 2.109783 -0.898665 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.36D-06 NBF= 351 NBsUse= 350 1.00D-06 EigRej= 7.06D-07 NBFU= 350 Initial guess from the checkpoint file: "/scratch/webmo-13362/556667/Gau-8963.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000217 0.000026 -0.000005 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8396787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 257. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1672 1538. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 257. Iteration 1 A^-1*A deviation from orthogonality is 1.06D-14 for 804 801. Error on total polarization charges = 0.00994 SCF Done: E(RB3LYP) = -498.778905784 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0041 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 -0.000004345 0.000005233 0.000014703 2 6 -0.000026862 -0.000020911 -0.000039764 3 6 0.000032658 -0.000003871 0.000022395 4 6 -0.000013748 -0.000008033 -0.000011472 5 6 0.000005785 -0.000008147 -0.000003851 6 6 0.000003924 -0.000003278 -0.000006913 7 6 0.000020026 0.000001655 -0.000000464 8 6 -0.000012069 0.000002669 -0.000003231 9 1 0.000011827 0.000011693 0.000000281 10 1 0.000010147 0.000001970 -0.000001224 11 1 0.000009345 -0.000003127 -0.000009836 12 1 0.000001046 -0.000009249 -0.000015769 13 1 -0.000003286 -0.000003062 -0.000007283 14 6 0.000001535 -0.000031335 0.000000430 15 8 -0.000032193 0.000052564 0.000023626 16 8 0.000030341 0.000020686 -0.000004280 17 1 -0.000015306 0.000006908 0.000029509 18 1 -0.000007668 -0.000004608 0.000006396 19 1 -0.000004057 0.000005614 -0.000003278 20 1 -0.000007100 -0.000013371 0.000010025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052564 RMS 0.000015856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058568 RMS 0.000010463 Search for a local minimum. Step number 11 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 DE= -2.40D-07 DEPred=-1.83D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 9.29D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 -1 0 1 1 0 1 1 0 Eigenvalues --- 0.00078 0.00210 0.01606 0.01649 0.01764 Eigenvalues --- 0.01944 0.01958 0.02015 0.02053 0.02129 Eigenvalues --- 0.02146 0.02216 0.02247 0.02751 0.06409 Eigenvalues --- 0.06657 0.07909 0.14911 0.15866 0.16000 Eigenvalues --- 0.16005 0.16008 0.16018 0.16057 0.16233 Eigenvalues --- 0.16394 0.21954 0.22037 0.22629 0.23619 Eigenvalues --- 0.24964 0.25274 0.26160 0.30481 0.32607 Eigenvalues --- 0.33568 0.33975 0.35202 0.35338 0.35485 Eigenvalues --- 0.35513 0.35607 0.36418 0.37406 0.38273 Eigenvalues --- 0.41397 0.44088 0.44759 0.47120 0.48595 Eigenvalues --- 0.51206 0.53887 0.58062 1.05078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.27671629D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.90571 -2.00000 1.09429 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00134068 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78411 -0.00001 -0.00004 -0.00000 -0.00004 2.78407 R2 2.07218 -0.00000 -0.00006 -0.00000 -0.00007 2.07211 R3 2.04802 0.00001 0.00000 0.00002 0.00002 2.04804 R4 2.07331 0.00001 0.00003 0.00006 0.00009 2.07340 R5 2.63031 0.00003 0.00010 -0.00004 0.00006 2.63038 R6 2.85354 0.00002 0.00005 -0.00004 0.00001 2.85355 R7 2.70178 -0.00000 0.00002 -0.00004 -0.00002 2.70176 R8 2.70490 0.00000 0.00001 -0.00003 -0.00002 2.70487 R9 2.59420 0.00001 0.00001 0.00000 0.00001 2.59421 R10 2.04017 0.00000 -0.00001 0.00002 0.00001 2.04018 R11 2.64694 0.00000 0.00000 0.00001 0.00001 2.64695 R12 2.04344 0.00000 0.00001 0.00000 0.00001 2.04345 R13 2.64601 0.00000 -0.00000 0.00001 0.00000 2.64602 R14 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R15 2.59327 0.00001 0.00003 -0.00000 0.00002 2.59329 R16 2.04329 0.00000 0.00001 0.00000 0.00001 2.04330 R17 2.04414 -0.00001 -0.00003 0.00003 0.00000 2.04415 R18 2.27326 0.00006 0.00006 0.00001 0.00006 2.27332 R19 2.50317 -0.00002 -0.00004 -0.00009 -0.00013 2.50305 R20 1.84263 0.00002 0.00004 -0.00002 0.00002 1.84265 A1 1.89664 -0.00000 0.00006 0.00018 0.00024 1.89688 A2 1.99878 0.00000 0.00003 -0.00006 -0.00002 1.99876 A3 1.89510 -0.00001 -0.00013 -0.00004 -0.00017 1.89492 A4 1.91415 -0.00000 0.00005 0.00002 0.00007 1.91422 A5 1.83754 0.00001 0.00004 -0.00002 0.00002 1.83756 A6 1.91460 0.00000 -0.00005 -0.00008 -0.00013 1.91447 A7 2.21843 -0.00001 -0.00004 0.00000 -0.00004 2.21840 A8 1.97955 0.00002 -0.00000 0.00016 0.00016 1.97971 A9 2.08390 -0.00001 0.00004 -0.00015 -0.00010 2.08380 A10 2.11856 -0.00000 0.00003 -0.00001 0.00002 2.11858 A11 2.09364 0.00000 0.00001 -0.00005 -0.00004 2.09359 A12 2.07093 0.00000 -0.00004 0.00006 0.00002 2.07096 A13 2.09722 -0.00000 0.00003 -0.00004 -0.00001 2.09721 A14 2.09882 0.00000 -0.00000 0.00000 0.00000 2.09882 A15 2.08714 -0.00000 -0.00003 0.00003 0.00001 2.08715 A16 2.09101 0.00000 -0.00000 0.00001 0.00000 2.09101 A17 2.09867 -0.00000 0.00000 -0.00001 -0.00001 2.09865 A18 2.09351 0.00000 0.00000 0.00001 0.00001 2.09352 A19 2.11909 -0.00000 -0.00001 0.00001 -0.00000 2.11909 A20 2.08176 0.00000 0.00001 0.00000 0.00001 2.08177 A21 2.08233 -0.00000 0.00000 -0.00001 -0.00000 2.08233 A22 2.08624 -0.00000 0.00001 -0.00001 -0.00001 2.08624 A23 2.09623 0.00000 -0.00001 0.00002 0.00001 2.09624 A24 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A25 2.10187 -0.00000 0.00002 -0.00002 -0.00000 2.10186 A26 2.09448 0.00000 -0.00001 0.00004 0.00003 2.09451 A27 2.08684 0.00000 -0.00001 -0.00002 -0.00003 2.08681 A28 2.09668 0.00003 -0.00005 -0.00005 -0.00010 2.09658 A29 1.96813 -0.00003 0.00011 -0.00010 0.00001 1.96814 A30 2.21774 -0.00000 -0.00006 0.00015 0.00010 2.21784 A31 1.91617 0.00001 0.00009 -0.00001 0.00008 1.91625 D1 -2.15031 -0.00001 -0.00119 -0.00165 -0.00284 -2.15314 D2 0.93567 -0.00000 -0.00125 -0.00120 -0.00245 0.93322 D3 -0.00347 -0.00001 -0.00106 -0.00152 -0.00258 -0.00605 D4 3.08251 -0.00001 -0.00112 -0.00108 -0.00220 3.08032 D5 2.14278 -0.00001 -0.00120 -0.00170 -0.00290 2.13989 D6 -1.05442 -0.00001 -0.00127 -0.00125 -0.00251 -1.05694 D7 0.00154 -0.00001 -0.00003 -0.00028 -0.00031 0.00124 D8 -3.12898 -0.00000 -0.00016 0.00005 -0.00011 -3.12909 D9 -3.08147 -0.00001 0.00004 -0.00076 -0.00072 -3.08219 D10 0.07119 -0.00001 -0.00010 -0.00043 -0.00053 0.07067 D11 -1.54276 -0.00000 0.00125 0.00063 0.00188 -1.54089 D12 1.56318 0.00001 0.00135 0.00082 0.00217 1.56535 D13 1.54793 -0.00000 0.00118 0.00105 0.00223 1.55016 D14 -1.62932 0.00001 0.00129 0.00123 0.00252 -1.62680 D15 -3.12700 0.00001 0.00009 0.00019 0.00028 -3.12672 D16 0.01366 0.00000 -0.00004 0.00019 0.00015 0.01381 D17 0.00366 0.00000 0.00023 -0.00014 0.00009 0.00375 D18 -3.13887 0.00000 0.00010 -0.00014 -0.00004 -3.13890 D19 3.12821 -0.00001 -0.00008 -0.00003 -0.00011 3.12810 D20 -0.01385 -0.00001 0.00009 -0.00032 -0.00023 -0.01408 D21 -0.00261 -0.00000 -0.00021 0.00029 0.00008 -0.00253 D22 3.13852 -0.00000 -0.00004 -0.00000 -0.00004 3.13848 D23 -0.00258 -0.00000 -0.00011 -0.00007 -0.00018 -0.00277 D24 3.14034 -0.00000 -0.00012 -0.00001 -0.00013 3.14021 D25 3.13993 0.00000 0.00001 -0.00007 -0.00006 3.13988 D26 -0.00033 -0.00000 0.00001 -0.00001 -0.00000 -0.00033 D27 0.00041 -0.00000 -0.00002 0.00014 0.00012 0.00053 D28 -3.14067 0.00000 0.00009 0.00002 0.00011 -3.14056 D29 3.14068 -0.00000 -0.00001 0.00008 0.00006 3.14074 D30 -0.00040 0.00000 0.00010 -0.00004 0.00006 -0.00035 D31 0.00065 0.00000 0.00003 0.00001 0.00005 0.00070 D32 -3.14131 0.00000 0.00001 -0.00001 -0.00000 -3.14131 D33 -3.14145 0.00000 -0.00008 0.00013 0.00005 -3.14140 D34 -0.00022 -0.00000 -0.00010 0.00010 0.00000 -0.00022 D35 0.00050 0.00000 0.00008 -0.00023 -0.00014 0.00035 D36 -3.14063 0.00000 -0.00009 0.00006 -0.00003 -3.14065 D37 -3.14073 0.00000 0.00010 -0.00020 -0.00009 -3.14083 D38 0.00133 0.00000 -0.00007 0.00009 0.00002 0.00135 D39 -3.09248 -0.00001 0.00000 -0.00003 -0.00002 -3.09250 D40 0.01047 -0.00000 0.00011 0.00017 0.00029 0.01076 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005984 0.001800 NO RMS Displacement 0.001341 0.001200 NO Predicted change in Energy=-5.109348D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013727 -0.037837 0.031836 2 6 0 0.007493 0.006943 1.504267 3 6 0 1.129531 0.020681 2.327873 4 6 0 2.451931 -0.007866 1.785180 5 6 0 3.540714 -0.011100 2.621310 6 6 0 3.352916 0.017025 4.009087 7 6 0 2.071050 0.048036 4.571627 8 6 0 0.971739 0.050242 3.750199 9 1 0 -0.018786 0.075075 4.184197 10 1 0 1.950605 0.069669 5.645945 11 1 0 4.218060 0.015206 4.660824 12 1 0 4.541466 -0.033967 2.212313 13 1 0 2.600831 -0.027993 0.716071 14 6 0 -1.366288 0.116323 2.121483 15 8 0 -1.860358 1.197307 2.307360 16 8 0 -1.915161 -1.064693 2.363117 17 1 0 -2.815197 -0.944044 2.718335 18 1 0 -0.581152 0.824624 -0.337667 19 1 0 0.965719 -0.056016 -0.431769 20 1 0 -0.588050 -0.918195 -0.282748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473265 0.000000 3 C 2.565590 1.391936 0.000000 4 C 3.025654 2.460570 1.429710 0.000000 5 C 4.397743 3.705638 2.429180 1.372797 0.000000 6 C 5.211124 4.179243 2.787459 2.399616 1.400708 7 C 4.996336 3.697114 2.433441 2.812913 2.442774 8 C 3.847743 2.444556 1.431357 2.460822 2.806739 9 H 4.153899 2.680924 2.183467 3.444794 3.888454 10 H 5.948813 4.575272 3.418503 3.893950 3.418097 11 H 6.272031 5.262394 3.870620 3.374771 2.149211 12 H 5.050176 4.589108 3.414328 2.132904 1.081345 13 H 2.702627 2.710696 2.182888 1.079616 2.124524 14 C 2.493955 1.510032 2.506164 3.835012 4.934038 15 O 3.180194 2.356012 3.213146 4.507876 5.543500 16 O 3.178798 2.362758 3.232558 4.530164 5.562669 17 H 3.985814 3.216507 4.079710 5.430455 6.424749 18 H 1.096514 2.099483 3.267701 3.794616 5.142350 19 H 1.083778 2.161110 2.765563 2.669458 3.994234 20 H 1.097196 2.098565 3.262961 3.787678 5.128651 6 7 8 9 10 6 C 0.000000 7 C 1.400212 0.000000 8 C 2.395439 1.372309 0.000000 9 H 3.376745 2.125617 1.081716 0.000000 10 H 2.156051 1.081266 2.133638 2.452598 0.000000 11 H 1.083162 2.149113 3.371805 4.263991 2.472809 12 H 2.154913 3.417022 3.887819 4.969518 4.302689 13 H 3.378108 3.892526 3.444706 4.347518 4.973530 14 C 5.083679 4.221749 2.850168 2.464194 4.840020 15 O 5.609560 4.680139 3.379100 2.858900 5.190487 16 O 5.624230 4.691008 3.391352 2.865596 5.196911 17 H 6.374583 5.319241 4.048979 3.317720 5.684310 18 H 5.918055 5.633687 4.440922 4.617936 6.540900 19 H 5.042345 5.125090 4.183322 4.721607 6.158279 20 H 5.901330 5.618662 4.431193 4.611316 6.524572 11 12 13 14 15 11 H 0.000000 12 H 2.470267 0.000000 13 H 4.263611 2.450477 0.000000 14 C 6.135424 5.910364 4.211181 0.000000 15 O 6.624449 6.519848 4.892420 1.202988 0.000000 16 O 6.637925 6.540120 4.917489 1.324555 2.263350 17 H 7.359357 7.429992 5.846501 1.892074 2.380336 18 H 6.976569 5.786259 3.458661 2.676855 2.961660 19 H 6.042955 4.447203 1.997977 3.462233 4.130418 20 H 6.957646 5.772272 3.458188 2.730605 3.578096 16 17 18 19 20 16 O 0.000000 17 H 0.975090 0.000000 18 H 3.555747 4.178312 0.000000 19 H 4.138634 5.000707 1.782468 0.000000 20 H 2.963661 3.737291 1.743698 1.783188 0.000000 Stoichiometry C9H9O2(1+) Framework group C1[X(C9H9O2)] Deg. of freedom 54 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 -1.495134 2.008853 -0.023548 2 6 0 -0.952024 0.639582 0.001684 3 6 0 0.389464 0.268276 0.007024 4 6 0 1.432680 1.245740 -0.011280 5 6 0 2.747488 0.851137 -0.023153 6 6 0 3.065097 -0.513056 -0.013925 7 6 0 2.066828 -1.494701 0.006671 8 6 0 0.747400 -1.117567 0.017297 9 1 0 -0.024227 -1.875472 0.034091 10 1 0 2.336005 -2.541901 0.013732 11 1 0 4.105348 -0.814793 -0.022441 12 1 0 3.537562 1.589284 -0.038292 13 1 0 1.191955 2.298162 -0.016840 14 6 0 -2.016582 -0.426862 0.099705 15 8 0 -2.409566 -0.790460 1.176989 16 8 0 -2.446849 -0.832077 -1.085672 17 1 0 -3.161633 -1.485469 -0.971815 18 1 0 -2.154581 2.141177 0.842456 19 1 0 -0.744365 2.790407 -0.033320 20 1 0 -2.146036 2.110486 -0.900951 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1889267 0.7622122 0.6264779 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.1998693304 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. 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 -1.495134 2.008853 -0.023548 2 C 2 1.9255 1.100 -0.952024 0.639582 0.001684 3 C 3 1.9255 1.100 0.389464 0.268276 0.007024 4 C 4 1.9255 1.100 1.432680 1.245740 -0.011280 5 C 5 1.9255 1.100 2.747488 0.851137 -0.023153 6 C 6 1.9255 1.100 3.065097 -0.513056 -0.013925 7 C 7 1.9255 1.100 2.066828 -1.494701 0.006671 8 C 8 1.9255 1.100 0.747400 -1.117567 0.017297 9 H 9 1.4430 1.100 -0.024227 -1.875472 0.034091 10 H 10 1.4430 1.100 2.336005 -2.541901 0.013732 11 H 11 1.4430 1.100 4.105348 -0.814793 -0.022441 12 H 12 1.4430 1.100 3.537562 1.589284 -0.038292 13 H 13 1.4430 1.100 1.191955 2.298162 -0.016840 14 C 14 1.9255 1.100 -2.016582 -0.426862 0.099705 15 O 15 1.7500 1.100 -2.409566 -0.790460 1.176989 16 O 16 1.7500 1.100 -2.446849 -0.832077 -1.085672 17 H 17 1.4430 1.100 -3.161633 -1.485469 -0.971815 18 H 18 1.4430 1.100 -2.154581 2.141177 0.842456 19 H 19 1.4430 1.100 -0.744365 2.790407 -0.033320 20 H 20 1.4430 1.100 -2.146036 2.110486 -0.900951 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.36D-06 NBF= 351 NBsUse= 350 1.00D-06 EigRej= 7.05D-07 NBFU= 350 Initial guess from the checkpoint file: "/scratch/webmo-13362/556667/Gau-8963.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000257 0.000123 -0.000005 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8396787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1663 455. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 274. Iteration 1 A^-1*A deviation from orthogonality is 5.09D-14 for 838 801. Error on total polarization charges = 0.00994 SCF Done: E(RB3LYP) = -498.778905973 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0041 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 -0.000003736 0.000002705 0.000001136 2 6 -0.000005810 -0.000036744 -0.000015405 3 6 0.000010026 -0.000003885 0.000008163 4 6 -0.000007141 -0.000003960 -0.000010600 5 6 0.000003899 -0.000007292 -0.000005241 6 6 0.000002490 -0.000006015 -0.000008779 7 6 0.000016472 0.000000346 -0.000006095 8 6 -0.000000938 0.000010605 0.000009707 9 1 0.000013277 0.000009924 -0.000001574 10 1 0.000011004 0.000002122 -0.000003294 11 1 0.000008307 -0.000003092 -0.000011373 12 1 -0.000000398 -0.000008262 -0.000013799 13 1 -0.000003442 -0.000003241 -0.000003666 14 6 0.000019925 0.000052538 -0.000005790 15 8 -0.000025796 0.000006091 0.000016748 16 8 -0.000005249 -0.000012886 0.000001198 17 1 -0.000007101 0.000006507 0.000029179 18 1 -0.000009629 -0.000003267 0.000009238 19 1 -0.000009091 0.000001581 -0.000000169 20 1 -0.000007069 -0.000003777 0.000010416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052538 RMS 0.000012525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042819 RMS 0.000007875 Search for a local minimum. Step number 12 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 DE= -1.89D-07 DEPred=-5.11D-08 R= 3.70D+00 Trust test= 3.70D+00 RLast= 7.83D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 -1 0 1 1 0 1 1 0 Eigenvalues --- 0.00071 0.00140 0.01266 0.01640 0.01771 Eigenvalues --- 0.01945 0.01998 0.02025 0.02053 0.02129 Eigenvalues --- 0.02149 0.02217 0.02248 0.02808 0.06311 Eigenvalues --- 0.06754 0.07923 0.15013 0.15903 0.15996 Eigenvalues --- 0.16000 0.16015 0.16019 0.16065 0.16252 Eigenvalues --- 0.16388 0.21230 0.22022 0.22063 0.23616 Eigenvalues --- 0.25090 0.25287 0.27610 0.30437 0.33000 Eigenvalues --- 0.33575 0.33981 0.35207 0.35339 0.35488 Eigenvalues --- 0.35514 0.35588 0.36663 0.37468 0.38298 Eigenvalues --- 0.41406 0.44138 0.44799 0.47118 0.48222 Eigenvalues --- 0.51255 0.53129 0.60394 1.03159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.41479071D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.63180 -2.00000 0.36820 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00200250 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78407 -0.00001 -0.00007 0.00005 -0.00002 2.78404 R2 2.07211 -0.00000 -0.00006 -0.00002 -0.00007 2.07204 R3 2.04804 0.00000 0.00003 -0.00003 0.00001 2.04805 R4 2.07340 -0.00000 0.00010 -0.00002 0.00008 2.07349 R5 2.63038 0.00002 0.00010 -0.00003 0.00008 2.63045 R6 2.85355 0.00002 0.00005 0.00002 0.00007 2.85362 R7 2.70176 0.00000 -0.00004 0.00003 -0.00000 2.70176 R8 2.70487 0.00001 -0.00003 0.00003 0.00000 2.70487 R9 2.59421 0.00000 0.00002 -0.00001 0.00001 2.59422 R10 2.04018 -0.00000 0.00002 -0.00002 -0.00001 2.04017 R11 2.64695 -0.00000 0.00002 -0.00003 -0.00000 2.64695 R12 2.04345 0.00000 0.00001 -0.00001 0.00000 2.04345 R13 2.64602 -0.00000 0.00000 -0.00001 -0.00001 2.64601 R14 2.04688 0.00000 0.00001 -0.00001 0.00000 2.04688 R15 2.59329 0.00000 0.00004 -0.00002 0.00002 2.59331 R16 2.04330 0.00000 0.00001 -0.00001 0.00000 2.04330 R17 2.04415 -0.00001 -0.00000 -0.00001 -0.00002 2.04413 R18 2.27332 0.00001 0.00010 -0.00007 0.00003 2.27335 R19 2.50305 0.00002 -0.00015 0.00013 -0.00002 2.50303 R20 1.84265 0.00001 0.00004 -0.00001 0.00003 1.84269 A1 1.89688 -0.00001 0.00018 -0.00003 0.00015 1.89703 A2 1.99876 0.00000 -0.00003 0.00003 0.00000 1.99876 A3 1.89492 -0.00000 -0.00014 -0.00002 -0.00015 1.89477 A4 1.91422 0.00000 0.00003 0.00008 0.00011 1.91433 A5 1.83756 0.00000 0.00006 -0.00004 0.00002 1.83759 A6 1.91447 0.00000 -0.00009 -0.00004 -0.00013 1.91434 A7 2.21840 -0.00001 -0.00007 0.00001 -0.00006 2.21834 A8 1.97971 0.00000 0.00024 -0.00013 0.00011 1.97981 A9 2.08380 0.00001 -0.00015 0.00011 -0.00004 2.08376 A10 2.11858 -0.00001 -0.00001 -0.00001 -0.00002 2.11856 A11 2.09359 0.00001 -0.00004 0.00006 0.00002 2.09361 A12 2.07096 -0.00000 0.00005 -0.00005 -0.00000 2.07095 A13 2.09721 0.00000 -0.00003 0.00003 0.00000 2.09721 A14 2.09882 0.00000 0.00002 -0.00000 0.00002 2.09884 A15 2.08715 -0.00000 0.00001 -0.00003 -0.00002 2.08713 A16 2.09101 0.00000 0.00001 -0.00001 0.00000 2.09101 A17 2.09865 -0.00000 -0.00003 0.00002 -0.00001 2.09864 A18 2.09352 0.00000 0.00003 -0.00002 0.00001 2.09353 A19 2.11909 0.00000 -0.00000 -0.00000 -0.00000 2.11909 A20 2.08177 0.00000 0.00001 -0.00001 0.00000 2.08177 A21 2.08233 -0.00000 -0.00001 0.00001 0.00000 2.08233 A22 2.08624 0.00000 -0.00001 0.00002 0.00001 2.08624 A23 2.09624 0.00000 0.00002 -0.00001 0.00001 2.09624 A24 2.10071 -0.00000 -0.00001 -0.00000 -0.00002 2.10070 A25 2.10186 -0.00000 -0.00002 0.00001 -0.00001 2.10186 A26 2.09451 -0.00000 0.00004 -0.00002 0.00002 2.09453 A27 2.08681 0.00000 -0.00002 0.00001 -0.00001 2.08680 A28 2.09658 0.00004 0.00005 0.00006 0.00011 2.09669 A29 1.96814 -0.00002 -0.00015 0.00008 -0.00007 1.96807 A30 2.21784 -0.00002 0.00012 -0.00015 -0.00003 2.21781 A31 1.91625 0.00001 0.00010 0.00002 0.00011 1.91636 D1 -2.15314 -0.00000 -0.00321 -0.00005 -0.00327 -2.15641 D2 0.93322 -0.00000 -0.00265 -0.00036 -0.00301 0.93021 D3 -0.00605 -0.00000 -0.00306 0.00005 -0.00301 -0.00905 D4 3.08032 -0.00001 -0.00250 -0.00026 -0.00275 3.07756 D5 2.13989 -0.00000 -0.00331 0.00002 -0.00329 2.13660 D6 -1.05694 -0.00000 -0.00274 -0.00030 -0.00304 -1.05998 D7 0.00124 -0.00001 -0.00081 -0.00013 -0.00094 0.00030 D8 -3.12909 -0.00001 -0.00037 -0.00036 -0.00073 -3.12982 D9 -3.08219 -0.00001 -0.00142 0.00021 -0.00121 -3.08340 D10 0.07067 -0.00001 -0.00097 -0.00003 -0.00100 0.06967 D11 -1.54089 0.00000 0.00271 0.00060 0.00331 -1.53758 D12 1.56535 0.00000 0.00321 0.00045 0.00366 1.56901 D13 1.55016 -0.00000 0.00323 0.00031 0.00354 1.55369 D14 -1.62680 0.00000 0.00373 0.00016 0.00389 -1.62291 D15 -3.12672 0.00001 0.00065 -0.00003 0.00062 -3.12610 D16 0.01381 0.00000 0.00044 -0.00010 0.00034 0.01415 D17 0.00375 0.00000 0.00020 0.00021 0.00041 0.00416 D18 -3.13890 0.00000 0.00000 0.00014 0.00014 -3.13877 D19 3.12810 -0.00001 -0.00040 -0.00002 -0.00042 3.12769 D20 -0.01408 -0.00000 -0.00064 0.00019 -0.00045 -0.01452 D21 -0.00253 -0.00000 0.00003 -0.00025 -0.00021 -0.00274 D22 3.13848 -0.00000 -0.00020 -0.00004 -0.00024 3.13823 D23 -0.00277 -0.00000 -0.00027 -0.00003 -0.00030 -0.00306 D24 3.14021 -0.00000 -0.00021 -0.00004 -0.00025 3.13996 D25 3.13988 0.00000 -0.00007 0.00004 -0.00002 3.13985 D26 -0.00033 0.00000 -0.00001 0.00003 0.00002 -0.00031 D27 0.00053 -0.00000 0.00010 -0.00012 -0.00002 0.00051 D28 -3.14056 -0.00000 0.00009 0.00001 0.00010 -3.14046 D29 3.14074 -0.00000 0.00004 -0.00011 -0.00006 3.14068 D30 -0.00035 0.00000 0.00003 0.00002 0.00006 -0.00029 D31 0.00070 0.00000 0.00014 0.00008 0.00022 0.00092 D32 -3.14131 0.00000 0.00004 0.00010 0.00014 -3.14117 D33 -3.14140 0.00000 0.00015 -0.00005 0.00010 -3.14130 D34 -0.00022 -0.00000 0.00005 -0.00003 0.00001 -0.00021 D35 0.00035 0.00000 -0.00020 0.00010 -0.00009 0.00026 D36 -3.14065 0.00000 0.00004 -0.00010 -0.00006 -3.14072 D37 -3.14083 0.00000 -0.00010 0.00009 -0.00001 -3.14084 D38 0.00135 0.00000 0.00014 -0.00012 0.00002 0.00137 D39 -3.09250 -0.00001 -0.00042 -0.00009 -0.00052 -3.09302 D40 0.01076 -0.00001 0.00012 -0.00025 -0.00013 0.01063 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.008351 0.001800 NO RMS Displacement 0.002002 0.001200 NO Predicted change in Energy=-6.541889D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013503 -0.036661 0.031410 2 6 0 0.007427 0.007596 1.503849 3 6 0 1.129383 0.021171 2.327637 4 6 0 2.451837 -0.008174 1.785123 5 6 0 3.540508 -0.012287 2.621407 6 6 0 3.352546 0.016085 4.009154 7 6 0 2.070634 0.048250 4.571510 8 6 0 0.971422 0.051109 3.749937 9 1 0 -0.019125 0.076774 4.183813 10 1 0 1.950051 0.070180 5.645809 11 1 0 4.217601 0.013663 4.661010 12 1 0 4.541295 -0.035993 2.212536 13 1 0 2.600891 -0.028473 0.716042 14 6 0 -1.366478 0.116251 2.121011 15 8 0 -1.862489 1.196830 2.304162 16 8 0 -1.913026 -1.065098 2.366214 17 1 0 -2.813081 -0.945234 2.721696 18 1 0 -0.583759 0.823947 -0.337940 19 1 0 0.966046 -0.051597 -0.432103 20 1 0 -0.584844 -0.918919 -0.283436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473253 0.000000 3 C 2.565578 1.391976 0.000000 4 C 3.025595 2.460590 1.429709 0.000000 5 C 4.397690 3.705671 2.429186 1.372805 0.000000 6 C 5.211096 4.179288 2.787469 2.399620 1.400705 7 C 4.996334 3.697164 2.433445 2.812908 2.442764 8 C 3.847756 2.444605 1.431358 2.460820 2.806742 9 H 4.153956 2.680988 2.183472 3.444790 3.888448 10 H 5.948818 4.575318 3.418503 3.893947 3.418093 11 H 6.272000 5.262440 3.870631 3.374778 2.149212 12 H 5.050099 4.589128 3.414331 2.132906 1.081347 13 H 2.702563 2.710719 2.182897 1.079613 2.124514 14 C 2.494064 1.510069 2.506203 3.835078 4.934108 15 O 3.178939 2.356134 3.214658 4.509417 5.545718 16 O 3.180751 2.362728 3.230746 4.528442 5.560087 17 H 3.987579 3.216567 4.078265 5.429053 6.422503 18 H 1.096474 2.099551 3.268731 3.796665 5.144570 19 H 1.083782 2.161102 2.765527 2.669373 3.994161 20 H 1.097241 2.098476 3.261908 3.785475 5.126268 6 7 8 9 10 6 C 0.000000 7 C 1.400207 0.000000 8 C 2.395448 1.372318 0.000000 9 H 3.376737 2.125609 1.081707 0.000000 10 H 2.156052 1.081267 2.133637 2.452576 0.000000 11 H 1.083164 2.149110 3.371815 4.263982 2.472814 12 H 2.154918 3.417019 3.887824 4.969514 4.302695 13 H 3.378099 3.892518 3.444709 4.347527 4.973523 14 C 5.083729 4.221766 2.850161 2.464157 4.840009 15 O 5.612285 4.682901 3.381419 2.861050 5.193400 16 O 5.620895 4.687476 3.388311 2.862586 5.193069 17 H 6.371549 5.315966 4.046288 3.314887 5.680574 18 H 5.919828 5.634732 4.441464 4.617719 6.541682 19 H 5.042294 5.125059 4.183304 4.721622 6.158255 20 H 5.899457 5.617604 4.430690 4.611697 6.523799 11 12 13 14 15 11 H 0.000000 12 H 2.470277 0.000000 13 H 4.263602 2.450452 0.000000 14 C 6.135475 5.910442 4.211282 0.000000 15 O 6.627376 6.522016 4.893389 1.203006 0.000000 16 O 6.634336 6.537655 4.916616 1.324547 2.263343 17 H 7.356012 7.427840 5.845870 1.892151 2.380420 18 H 6.978476 5.788834 3.461141 2.675803 2.958868 19 H 6.042903 4.447107 1.997872 3.462257 4.128720 20 H 6.955626 5.769465 3.455540 2.732012 3.578329 16 17 18 19 20 16 O 0.000000 17 H 0.975107 0.000000 18 H 3.556387 4.178666 0.000000 19 H 4.140871 5.002683 1.782509 0.000000 20 H 2.967504 3.741197 1.743718 1.783146 0.000000 Stoichiometry C9H9O2(1+) Framework group C1[X(C9H9O2)] Deg. of freedom 54 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 -1.495023 2.009149 -0.024041 2 6 0 -0.952126 0.639816 0.001669 3 6 0 0.389364 0.268379 0.007501 4 6 0 1.432653 1.245744 -0.011853 5 6 0 2.747432 0.851025 -0.023944 6 6 0 3.064939 -0.513181 -0.013543 7 6 0 2.066604 -1.494720 0.008477 8 6 0 0.747197 -1.117480 0.019102 9 1 0 -0.024460 -1.875316 0.036936 10 1 0 2.335694 -2.541938 0.016553 11 1 0 4.105165 -0.815009 -0.022145 12 1 0 3.537551 1.589104 -0.040111 13 1 0 1.192034 2.298182 -0.018297 14 6 0 -2.016801 -0.426605 0.099262 15 8 0 -2.412902 -0.787710 1.176263 16 8 0 -2.443225 -0.835059 -1.086382 17 1 0 -3.157940 -1.488661 -0.973153 18 1 0 -2.157354 2.140837 0.839806 19 1 0 -0.744153 2.790642 -0.030799 20 1 0 -2.142956 2.111550 -0.903607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1885586 0.7622989 0.6265090 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.2010955525 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. 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 -1.495023 2.009149 -0.024041 2 C 2 1.9255 1.100 -0.952126 0.639816 0.001669 3 C 3 1.9255 1.100 0.389364 0.268379 0.007501 4 C 4 1.9255 1.100 1.432653 1.245744 -0.011853 5 C 5 1.9255 1.100 2.747432 0.851025 -0.023944 6 C 6 1.9255 1.100 3.064939 -0.513181 -0.013543 7 C 7 1.9255 1.100 2.066604 -1.494720 0.008477 8 C 8 1.9255 1.100 0.747197 -1.117480 0.019102 9 H 9 1.4430 1.100 -0.024460 -1.875316 0.036936 10 H 10 1.4430 1.100 2.335694 -2.541938 0.016553 11 H 11 1.4430 1.100 4.105165 -0.815009 -0.022145 12 H 12 1.4430 1.100 3.537551 1.589104 -0.040111 13 H 13 1.4430 1.100 1.192034 2.298182 -0.018297 14 C 14 1.9255 1.100 -2.016801 -0.426605 0.099262 15 O 15 1.7500 1.100 -2.412902 -0.787710 1.176263 16 O 16 1.7500 1.100 -2.443225 -0.835059 -1.086382 17 H 17 1.4430 1.100 -3.157940 -1.488661 -0.973153 18 H 18 1.4430 1.100 -2.157354 2.140837 0.839806 19 H 19 1.4430 1.100 -0.744153 2.790642 -0.030799 20 H 20 1.4430 1.100 -2.142956 2.111550 -0.903607 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.36D-06 NBF= 351 NBsUse= 350 1.00D-06 EigRej= 7.05D-07 NBFU= 350 Initial guess from the checkpoint file: "/scratch/webmo-13362/556667/Gau-8963.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000397 0.000199 -0.000003 Ang= 0.05 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= 8396787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 260. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1640 268. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 260. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-14 for 925 801. Error on total polarization charges = 0.00994 SCF Done: E(RB3LYP) = -498.778906179 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0041 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 -0.000009046 -0.000002046 -0.000000519 2 6 0.000010596 -0.000020465 0.000008430 3 6 -0.000013075 0.000006820 -0.000006420 4 6 0.000000368 -0.000006765 -0.000006256 5 6 0.000000402 -0.000007232 -0.000009941 6 6 0.000006192 0.000000542 -0.000009126 7 6 0.000005445 0.000002490 -0.000006821 8 6 0.000009244 -0.000002136 0.000007362 9 1 0.000007312 0.000007942 0.000000861 10 1 0.000012219 0.000003609 -0.000004279 11 1 0.000007464 -0.000005659 -0.000011748 12 1 -0.000001534 -0.000007474 -0.000012632 13 1 -0.000005681 -0.000005561 -0.000005487 14 6 0.000003753 0.000083465 0.000008799 15 8 0.000003106 -0.000024180 0.000006178 16 8 -0.000015141 -0.000029672 0.000009406 17 1 0.000008482 0.000011431 0.000015776 18 1 -0.000008772 -0.000002193 0.000007871 19 1 -0.000011010 -0.000003273 0.000001674 20 1 -0.000010323 0.000000358 0.000006871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083465 RMS 0.000014224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030745 RMS 0.000006192 Search for a local minimum. Step number 13 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.06D-07 DEPred=-6.54D-08 R= 3.14D+00 Trust test= 3.14D+00 RLast= 1.07D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 -1 0 1 1 0 1 1 0 Eigenvalues --- 0.00073 0.00138 0.01010 0.01656 0.01776 Eigenvalues --- 0.01943 0.02008 0.02032 0.02063 0.02129 Eigenvalues --- 0.02151 0.02214 0.02249 0.02591 0.06416 Eigenvalues --- 0.06735 0.07942 0.15237 0.15876 0.15989 Eigenvalues --- 0.16000 0.16013 0.16020 0.16079 0.16180 Eigenvalues --- 0.16379 0.20291 0.22008 0.22056 0.23637 Eigenvalues --- 0.25109 0.25364 0.25908 0.30500 0.32696 Eigenvalues --- 0.33548 0.33994 0.35219 0.35340 0.35488 Eigenvalues --- 0.35515 0.35585 0.36572 0.37355 0.38325 Eigenvalues --- 0.41331 0.44120 0.44803 0.47129 0.48694 Eigenvalues --- 0.51297 0.53942 0.60725 1.05851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.61764748D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68808 0.98801 -0.67609 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048317 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78404 -0.00000 -0.00002 0.00000 -0.00002 2.78402 R2 2.07204 -0.00000 -0.00002 0.00001 -0.00001 2.07203 R3 2.04805 -0.00000 0.00001 -0.00000 0.00001 2.04806 R4 2.07349 -0.00000 0.00004 -0.00001 0.00002 2.07351 R5 2.63045 -0.00001 0.00002 -0.00000 0.00002 2.63047 R6 2.85362 -0.00000 -0.00002 0.00003 0.00002 2.85363 R7 2.70176 0.00000 -0.00001 0.00001 -0.00000 2.70175 R8 2.70487 0.00000 -0.00002 0.00001 -0.00000 2.70487 R9 2.59422 -0.00000 0.00001 0.00000 0.00001 2.59423 R10 2.04017 -0.00000 0.00001 -0.00001 0.00000 2.04018 R11 2.64695 -0.00000 0.00001 -0.00001 0.00000 2.64695 R12 2.04345 -0.00000 0.00000 -0.00000 0.00000 2.04345 R13 2.64601 -0.00000 0.00001 -0.00000 0.00000 2.64601 R14 2.04688 -0.00000 0.00000 -0.00000 0.00000 2.04688 R15 2.59331 -0.00000 0.00001 -0.00000 0.00001 2.59331 R16 2.04330 -0.00000 0.00000 -0.00000 0.00000 2.04330 R17 2.04413 -0.00000 0.00001 -0.00001 0.00000 2.04413 R18 2.27335 -0.00003 0.00003 -0.00003 0.00000 2.27335 R19 2.50303 0.00003 -0.00008 0.00008 -0.00001 2.50302 R20 1.84269 -0.00001 0.00000 -0.00000 0.00000 1.84269 A1 1.89703 -0.00001 0.00012 -0.00008 0.00004 1.89707 A2 1.99876 -0.00000 -0.00002 0.00001 -0.00000 1.99875 A3 1.89477 0.00000 -0.00007 0.00004 -0.00003 1.89474 A4 1.91433 0.00000 0.00001 -0.00001 0.00000 1.91433 A5 1.83759 0.00000 0.00001 -0.00001 0.00000 1.83759 A6 1.91434 0.00000 -0.00005 0.00003 -0.00001 1.91433 A7 2.21834 0.00000 -0.00001 0.00002 0.00001 2.21835 A8 1.97981 -0.00000 0.00007 -0.00001 0.00007 1.97988 A9 2.08376 -0.00000 -0.00006 -0.00001 -0.00007 2.08369 A10 2.11856 -0.00000 0.00002 -0.00001 0.00001 2.11857 A11 2.09361 0.00000 -0.00004 0.00002 -0.00002 2.09359 A12 2.07095 -0.00000 0.00002 -0.00001 0.00001 2.07096 A13 2.09721 -0.00000 -0.00001 0.00000 -0.00001 2.09721 A14 2.09884 0.00000 -0.00000 0.00001 0.00000 2.09885 A15 2.08713 0.00000 0.00001 -0.00001 0.00000 2.08713 A16 2.09101 0.00000 0.00000 -0.00000 0.00000 2.09101 A17 2.09864 -0.00000 -0.00001 0.00000 -0.00000 2.09864 A18 2.09353 0.00000 0.00000 -0.00000 0.00000 2.09353 A19 2.11909 0.00000 -0.00000 0.00000 0.00000 2.11909 A20 2.08177 0.00000 0.00000 -0.00000 0.00000 2.08177 A21 2.08233 -0.00000 -0.00000 -0.00000 -0.00000 2.08233 A22 2.08624 0.00000 -0.00001 0.00000 -0.00000 2.08624 A23 2.09624 -0.00000 0.00000 -0.00000 0.00000 2.09625 A24 2.10070 0.00000 0.00000 -0.00000 0.00000 2.10070 A25 2.10186 0.00000 -0.00000 -0.00000 -0.00000 2.10186 A26 2.09453 -0.00000 0.00002 -0.00001 0.00001 2.09454 A27 2.08680 0.00000 -0.00002 0.00001 -0.00000 2.08679 A28 2.09669 0.00003 -0.00010 0.00019 0.00009 2.09677 A29 1.96807 -0.00002 0.00003 -0.00015 -0.00012 1.96796 A30 2.21781 -0.00000 0.00008 -0.00004 0.00003 2.21785 A31 1.91636 -0.00001 0.00002 0.00001 0.00003 1.91639 D1 -2.15641 -0.00000 -0.00090 0.00005 -0.00085 -2.15726 D2 0.93021 -0.00000 -0.00072 0.00001 -0.00071 0.92950 D3 -0.00905 -0.00000 -0.00081 -0.00002 -0.00082 -0.00988 D4 3.07756 -0.00000 -0.00063 -0.00005 -0.00068 3.07688 D5 2.13660 0.00000 -0.00093 0.00007 -0.00086 2.13573 D6 -1.05998 -0.00000 -0.00075 0.00003 -0.00072 -1.06070 D7 0.00030 -0.00000 0.00009 -0.00045 -0.00036 -0.00006 D8 -3.12982 -0.00000 0.00015 -0.00032 -0.00017 -3.12999 D9 -3.08340 -0.00000 -0.00011 -0.00040 -0.00051 -3.08391 D10 0.06967 -0.00000 -0.00004 -0.00028 -0.00033 0.06935 D11 -1.53758 0.00000 0.00024 -0.00010 0.00014 -1.53744 D12 1.56901 -0.00000 0.00032 -0.00013 0.00019 1.56920 D13 1.55369 0.00000 0.00040 -0.00013 0.00027 1.55396 D14 -1.62291 -0.00000 0.00049 -0.00017 0.00032 -1.62258 D15 -3.12610 0.00000 -0.00001 0.00027 0.00026 -3.12584 D16 0.01415 0.00000 -0.00001 0.00017 0.00017 0.01432 D17 0.00416 0.00000 -0.00007 0.00014 0.00008 0.00423 D18 -3.13877 -0.00000 -0.00007 0.00005 -0.00002 -3.13878 D19 3.12769 -0.00000 0.00006 -0.00024 -0.00018 3.12751 D20 -0.01452 -0.00000 -0.00001 -0.00026 -0.00027 -0.01480 D21 -0.00274 0.00000 0.00012 -0.00012 0.00000 -0.00274 D22 3.13823 -0.00000 0.00005 -0.00014 -0.00009 3.13814 D23 -0.00306 -0.00000 -0.00003 -0.00006 -0.00009 -0.00315 D24 3.13996 -0.00000 -0.00001 -0.00007 -0.00008 3.13988 D25 3.13985 -0.00000 -0.00003 0.00003 0.00000 3.13986 D26 -0.00031 0.00000 -0.00001 0.00002 0.00002 -0.00029 D27 0.00051 0.00000 0.00008 -0.00006 0.00002 0.00053 D28 -3.14046 -0.00000 0.00004 -0.00003 0.00001 -3.14045 D29 3.14068 -0.00000 0.00006 -0.00005 0.00001 3.14069 D30 -0.00029 -0.00000 0.00002 -0.00002 -0.00000 -0.00029 D31 0.00092 0.00000 -0.00003 0.00009 0.00006 0.00097 D32 -3.14117 0.00000 -0.00004 0.00007 0.00002 -3.14115 D33 -3.14130 0.00000 0.00001 0.00006 0.00007 -3.14124 D34 -0.00021 0.00000 -0.00000 0.00004 0.00003 -0.00017 D35 0.00026 -0.00000 -0.00007 0.00000 -0.00007 0.00019 D36 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14069 D37 -3.14084 -0.00000 -0.00006 0.00003 -0.00003 -3.14087 D38 0.00137 0.00000 0.00001 0.00005 0.00006 0.00143 D39 -3.09302 -0.00000 0.00015 -0.00028 -0.00014 -3.09316 D40 0.01063 -0.00000 0.00023 -0.00031 -0.00008 0.01055 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002189 0.001800 NO RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-9.831962D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013508 -0.036373 0.031339 2 6 0 0.007415 0.007827 1.503769 3 6 0 1.129366 0.021418 2.327578 4 6 0 2.451827 -0.008286 1.785107 5 6 0 3.540470 -0.012682 2.621434 6 6 0 3.352467 0.015861 4.009173 7 6 0 2.070543 0.048455 4.571483 8 6 0 0.971359 0.051507 3.749867 9 1 0 -0.019195 0.077526 4.183708 10 1 0 1.949926 0.070531 5.645776 11 1 0 4.217498 0.013224 4.661064 12 1 0 4.541264 -0.036731 2.212598 13 1 0 2.600911 -0.028721 0.716031 14 6 0 -1.366475 0.116203 2.121032 15 8 0 -1.862814 1.196634 2.304175 16 8 0 -1.912569 -1.065323 2.366372 17 1 0 -2.812596 -0.945789 2.722038 18 1 0 -0.584532 0.823725 -0.337994 19 1 0 0.966048 -0.050438 -0.432192 20 1 0 -0.584068 -0.919149 -0.283515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473242 0.000000 3 C 2.565583 1.391984 0.000000 4 C 3.025619 2.460602 1.429707 0.000000 5 C 4.397717 3.705681 2.429185 1.372810 0.000000 6 C 5.211112 4.179293 2.787468 2.399626 1.400707 7 C 4.996336 3.697164 2.433445 2.812915 2.442768 8 C 3.847745 2.444597 1.431355 2.460822 2.806744 9 H 4.153935 2.680978 2.183474 3.444793 3.888451 10 H 5.948816 4.575315 3.418504 3.893955 3.418099 11 H 6.272019 5.262446 3.870631 3.374786 2.149215 12 H 5.050133 4.589141 3.414331 2.132910 1.081348 13 H 2.702601 2.710736 2.182899 1.079615 2.124521 14 C 2.494116 1.510077 2.506166 3.835072 4.934078 15 O 3.178997 2.356198 3.214781 4.509699 5.546042 16 O 3.180809 2.362641 3.230461 4.528041 5.559564 17 H 3.987705 3.216524 4.078008 5.428711 6.422014 18 H 1.096469 2.099567 3.269008 3.797272 5.145234 19 H 1.083785 2.161092 2.765532 2.669407 3.994209 20 H 1.097253 2.098457 3.261645 3.784908 5.125644 6 7 8 9 10 6 C 0.000000 7 C 1.400209 0.000000 8 C 2.395451 1.372322 0.000000 9 H 3.376740 2.125610 1.081708 0.000000 10 H 2.156057 1.081269 2.133642 2.452576 0.000000 11 H 1.083165 2.149112 3.371819 4.263985 2.472817 12 H 2.154921 3.417025 3.887828 4.969519 4.302703 13 H 3.378108 3.892526 3.444712 4.347532 4.973532 14 C 5.083657 4.221658 2.850046 2.464000 4.839879 15 O 5.612522 4.682980 3.381402 2.860766 5.193399 16 O 5.620353 4.687025 3.387981 2.862461 5.192642 17 H 6.370989 5.315451 4.045906 3.314626 5.680033 18 H 5.920344 5.635018 4.441590 4.617598 6.541887 19 H 5.042333 5.125081 4.183305 4.721612 6.158275 20 H 5.898960 5.617315 4.430542 4.611782 6.523580 11 12 13 14 15 11 H 0.000000 12 H 2.470284 0.000000 13 H 4.263613 2.450458 0.000000 14 C 6.135399 5.910428 4.211317 0.000000 15 O 6.627637 6.522407 4.893725 1.203007 0.000000 16 O 6.633747 6.537095 4.916267 1.324543 2.263359 17 H 7.355389 7.427327 5.845609 1.892169 2.380478 18 H 6.979038 5.789619 3.461890 2.675598 2.958736 19 H 6.042949 4.447165 1.997915 3.462281 4.128602 20 H 6.955086 5.768733 3.454859 2.732391 3.578808 16 17 18 19 20 16 O 0.000000 17 H 0.975108 0.000000 18 H 3.556090 4.178426 0.000000 19 H 4.141062 5.002897 1.782508 0.000000 20 H 2.967858 3.741711 1.743725 1.783150 0.000000 Stoichiometry C9H9O2(1+) Framework group C1[X(C9H9O2)] Deg. of freedom 54 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 -1.495054 2.009205 -0.023784 2 6 0 -0.952161 0.639880 0.001871 3 6 0 0.389334 0.268429 0.007769 4 6 0 1.432639 1.245767 -0.011889 5 6 0 2.747409 0.851008 -0.024216 6 6 0 3.064883 -0.513206 -0.013652 7 6 0 2.066525 -1.494717 0.008743 8 6 0 0.747128 -1.117437 0.019515 9 1 0 -0.024545 -1.875252 0.037661 10 1 0 2.335587 -2.541942 0.016960 11 1 0 4.105099 -0.815066 -0.022432 12 1 0 3.537544 1.589066 -0.040684 13 1 0 1.192044 2.298211 -0.018463 14 6 0 -2.016785 -0.426633 0.099126 15 8 0 -2.413237 -0.787863 1.175957 16 8 0 -2.442686 -0.835037 -1.086719 17 1 0 -3.157312 -1.488802 -0.973859 18 1 0 -2.158133 2.140594 0.839528 19 1 0 -0.744185 2.790711 -0.029629 20 1 0 -2.142227 2.111907 -0.903888 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1884660 0.7623330 0.6265271 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.2033357849 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. 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 -1.495054 2.009205 -0.023784 2 C 2 1.9255 1.100 -0.952161 0.639880 0.001871 3 C 3 1.9255 1.100 0.389334 0.268429 0.007769 4 C 4 1.9255 1.100 1.432639 1.245767 -0.011889 5 C 5 1.9255 1.100 2.747409 0.851008 -0.024216 6 C 6 1.9255 1.100 3.064883 -0.513206 -0.013652 7 C 7 1.9255 1.100 2.066525 -1.494717 0.008743 8 C 8 1.9255 1.100 0.747128 -1.117437 0.019515 9 H 9 1.4430 1.100 -0.024545 -1.875252 0.037661 10 H 10 1.4430 1.100 2.335587 -2.541942 0.016960 11 H 11 1.4430 1.100 4.105099 -0.815066 -0.022432 12 H 12 1.4430 1.100 3.537544 1.589066 -0.040684 13 H 13 1.4430 1.100 1.192044 2.298211 -0.018463 14 C 14 1.9255 1.100 -2.016785 -0.426633 0.099126 15 O 15 1.7500 1.100 -2.413237 -0.787863 1.175957 16 O 16 1.7500 1.100 -2.442686 -0.835037 -1.086719 17 H 17 1.4430 1.100 -3.157312 -1.488802 -0.973859 18 H 18 1.4430 1.100 -2.158133 2.140594 0.839528 19 H 19 1.4430 1.100 -0.744185 2.790711 -0.029629 20 H 20 1.4430 1.100 -2.142227 2.111907 -0.903888 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.36D-06 NBF= 351 NBsUse= 350 1.00D-06 EigRej= 7.05D-07 NBFU= 350 Initial guess from the checkpoint file: "/scratch/webmo-13362/556667/Gau-8963.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000015 0.000027 -0.000004 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= 8406828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 463 410. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1608 265. Error on total polarization charges = 0.00994 SCF Done: E(RB3LYP) = -498.778906181 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0041 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 -0.000008642 0.000000157 -0.000004676 2 6 0.000017097 -0.000013975 0.000019104 3 6 -0.000018214 0.000002040 -0.000012128 4 6 0.000003725 -0.000005570 -0.000004425 5 6 -0.000001973 -0.000005761 -0.000011739 6 6 0.000004950 -0.000001106 -0.000008920 7 6 0.000005035 0.000001938 -0.000009209 8 6 0.000013187 0.000001559 0.000012080 9 1 0.000008938 0.000005765 0.000000560 10 1 0.000012582 0.000003837 -0.000005272 11 1 0.000007032 -0.000004733 -0.000012491 12 1 -0.000002212 -0.000007281 -0.000012096 13 1 -0.000006064 -0.000005990 -0.000004731 14 6 0.000007605 0.000085541 -0.000000703 15 8 0.000005416 -0.000030469 0.000005474 16 8 -0.000025976 -0.000031471 0.000016114 17 1 0.000008767 0.000011892 0.000013835 18 1 -0.000009076 -0.000003402 0.000009252 19 1 -0.000012229 -0.000005430 0.000002632 20 1 -0.000009949 0.000002459 0.000007340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085541 RMS 0.000015425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037286 RMS 0.000006810 Search for a local minimum. Step number 14 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -2.09D-09 DEPred=-9.83D-09 R= 2.12D-01 Trust test= 2.12D-01 RLast= 2.17D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 -1 0 1 1 0 1 1 0 Eigenvalues --- 0.00063 0.00127 0.01078 0.01664 0.01766 Eigenvalues --- 0.01945 0.02016 0.02039 0.02080 0.02130 Eigenvalues --- 0.02155 0.02211 0.02251 0.02466 0.06467 Eigenvalues --- 0.06624 0.07948 0.15569 0.15807 0.16000 Eigenvalues --- 0.16005 0.16012 0.16020 0.16057 0.16189 Eigenvalues --- 0.16416 0.20658 0.22004 0.22065 0.23654 Eigenvalues --- 0.25105 0.25370 0.25982 0.30602 0.33159 Eigenvalues --- 0.33580 0.34020 0.35230 0.35343 0.35492 Eigenvalues --- 0.35517 0.35582 0.36571 0.37457 0.38369 Eigenvalues --- 0.41397 0.44068 0.44845 0.47129 0.48936 Eigenvalues --- 0.51440 0.54265 0.60368 1.06029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-8.46407787D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.65988 -0.78262 0.12275 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021031 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 2.78402 -0.00000 -0.00001 0.00001 -0.00000 2.78402 R2 2.07203 -0.00000 0.00000 -0.00001 -0.00000 2.07202 R3 2.04806 -0.00000 0.00000 -0.00001 -0.00001 2.04805 R4 2.07351 -0.00000 0.00000 -0.00001 -0.00001 2.07350 R5 2.63047 -0.00002 0.00000 -0.00002 -0.00002 2.63045 R6 2.85363 0.00000 0.00000 0.00002 0.00002 2.85365 R7 2.70175 0.00000 -0.00000 0.00001 0.00001 2.70176 R8 2.70487 0.00000 -0.00000 0.00002 0.00001 2.70488 R9 2.59423 -0.00001 0.00000 -0.00001 -0.00001 2.59423 R10 2.04018 -0.00000 0.00000 -0.00001 -0.00000 2.04017 R11 2.64695 -0.00000 0.00000 -0.00001 -0.00000 2.64695 R12 2.04345 -0.00000 0.00000 -0.00000 -0.00000 2.04345 R13 2.64601 -0.00000 0.00000 -0.00001 -0.00000 2.64601 R14 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R15 2.59331 -0.00001 0.00000 -0.00001 -0.00001 2.59330 R16 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R17 2.04413 -0.00000 0.00000 -0.00001 -0.00001 2.04413 R18 2.27335 -0.00003 -0.00000 -0.00002 -0.00003 2.27333 R19 2.50302 0.00004 -0.00000 0.00007 0.00007 2.50309 R20 1.84269 -0.00001 -0.00000 -0.00001 -0.00001 1.84268 A1 1.89707 -0.00001 0.00001 -0.00006 -0.00005 1.89702 A2 1.99875 -0.00000 -0.00000 0.00001 0.00001 1.99876 A3 1.89474 0.00000 0.00000 0.00001 0.00001 1.89476 A4 1.91433 0.00000 -0.00001 0.00003 0.00002 1.91435 A5 1.83759 0.00000 -0.00000 -0.00000 -0.00000 1.83758 A6 1.91433 0.00000 0.00001 0.00001 0.00001 1.91434 A7 2.21835 -0.00000 0.00001 -0.00001 0.00000 2.21835 A8 1.97988 -0.00001 0.00003 -0.00007 -0.00003 1.97985 A9 2.08369 0.00001 -0.00004 0.00007 0.00003 2.08372 A10 2.11857 -0.00001 0.00001 -0.00003 -0.00002 2.11855 A11 2.09359 0.00001 -0.00001 0.00004 0.00003 2.09362 A12 2.07096 -0.00000 0.00001 -0.00001 -0.00001 2.07095 A13 2.09721 0.00000 -0.00000 0.00001 0.00000 2.09721 A14 2.09885 -0.00000 -0.00000 0.00000 0.00000 2.09885 A15 2.08713 -0.00000 0.00000 -0.00001 -0.00000 2.08712 A16 2.09101 0.00000 0.00000 -0.00000 -0.00000 2.09101 A17 2.09864 -0.00000 -0.00000 0.00000 -0.00000 2.09864 A18 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09354 A19 2.11909 0.00000 0.00000 0.00000 0.00000 2.11909 A20 2.08177 -0.00000 0.00000 -0.00000 0.00000 2.08177 A21 2.08233 -0.00000 -0.00000 0.00000 -0.00000 2.08233 A22 2.08624 0.00000 -0.00000 0.00001 0.00000 2.08624 A23 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A24 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A25 2.10186 0.00000 0.00000 -0.00000 -0.00000 2.10186 A26 2.09454 -0.00000 0.00000 -0.00001 -0.00001 2.09453 A27 2.08679 0.00000 -0.00000 0.00001 0.00001 2.08680 A28 2.09677 0.00002 0.00004 0.00007 0.00011 2.09689 A29 1.96796 -0.00001 -0.00007 -0.00001 -0.00008 1.96788 A30 2.21785 -0.00001 0.00003 -0.00006 -0.00004 2.21781 A31 1.91639 -0.00001 0.00001 -0.00005 -0.00004 1.91635 D1 -2.15726 -0.00000 -0.00016 0.00004 -0.00012 -2.15738 D2 0.92950 -0.00000 -0.00010 -0.00005 -0.00015 0.92934 D3 -0.00988 0.00000 -0.00017 0.00004 -0.00013 -0.01001 D4 3.07688 -0.00000 -0.00011 -0.00005 -0.00016 3.07672 D5 2.13573 0.00000 -0.00017 0.00007 -0.00010 2.13563 D6 -1.06070 0.00000 -0.00010 -0.00003 -0.00013 -1.06082 D7 -0.00006 -0.00000 -0.00012 -0.00009 -0.00021 -0.00027 D8 -3.12999 -0.00000 -0.00002 -0.00014 -0.00016 -3.13015 D9 -3.08391 -0.00000 -0.00019 0.00001 -0.00018 -3.08409 D10 0.06935 -0.00000 -0.00009 -0.00004 -0.00013 0.06922 D11 -1.53744 0.00000 -0.00032 0.00006 -0.00026 -1.53769 D12 1.56920 -0.00000 -0.00032 0.00002 -0.00031 1.56889 D13 1.55396 -0.00000 -0.00026 -0.00003 -0.00028 1.55368 D14 -1.62258 -0.00000 -0.00027 -0.00007 -0.00034 -1.62292 D15 -3.12584 -0.00000 0.00010 -0.00003 0.00007 -3.12578 D16 0.01432 -0.00000 0.00007 -0.00002 0.00005 0.01438 D17 0.00423 0.00000 -0.00000 0.00002 0.00002 0.00425 D18 -3.13878 0.00000 -0.00003 0.00003 0.00000 -3.13878 D19 3.12751 0.00000 -0.00007 0.00003 -0.00004 3.12747 D20 -0.01480 -0.00000 -0.00012 0.00002 -0.00010 -0.01490 D21 -0.00274 0.00000 0.00003 -0.00002 0.00001 -0.00273 D22 3.13814 -0.00000 -0.00003 -0.00002 -0.00005 3.13809 D23 -0.00315 -0.00000 -0.00002 0.00001 -0.00002 -0.00317 D24 3.13988 -0.00000 -0.00002 0.00001 -0.00001 3.13988 D25 3.13986 -0.00000 0.00001 -0.00001 -0.00000 3.13985 D26 -0.00029 0.00000 0.00001 -0.00000 0.00000 -0.00029 D27 0.00053 -0.00000 0.00002 -0.00003 -0.00001 0.00053 D28 -3.14045 -0.00000 -0.00001 -0.00002 -0.00002 -3.14047 D29 3.14069 -0.00000 0.00002 -0.00003 -0.00002 3.14067 D30 -0.00029 -0.00000 -0.00001 -0.00002 -0.00003 -0.00032 D31 0.00097 0.00000 0.00001 0.00002 0.00003 0.00100 D32 -3.14115 0.00000 -0.00000 0.00003 0.00002 -3.14113 D33 -3.14124 0.00000 0.00003 0.00001 0.00005 -3.14119 D34 -0.00017 0.00000 0.00002 0.00002 0.00004 -0.00013 D35 0.00019 -0.00000 -0.00003 0.00000 -0.00003 0.00016 D36 -3.14069 0.00000 0.00002 0.00000 0.00003 -3.14067 D37 -3.14087 -0.00000 -0.00002 -0.00000 -0.00002 -3.14090 D38 0.00143 0.00000 0.00004 -0.00000 0.00003 0.00146 D39 -3.09316 -0.00000 -0.00003 -0.00009 -0.00012 -3.09327 D40 0.01055 -0.00000 -0.00004 -0.00013 -0.00017 0.01038 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000803 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-6.280227D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4732 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0965 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0838 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0973 -DE/DX = 0.0 ! ! R5 R(2,3) 1.392 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5101 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4297 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4314 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3728 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0796 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4007 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0813 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4002 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0832 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3723 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0813 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0817 -DE/DX = 0.0 ! ! R18 R(14,15) 1.203 -DE/DX = 0.0 ! ! R19 R(14,16) 1.3245 -DE/DX = 0.0 ! ! R20 R(16,17) 0.9751 -DE/DX = 0.0 ! ! A1 A(2,1,18) 108.694 -DE/DX = 0.0 ! ! A2 A(2,1,19) 114.5202 -DE/DX = 0.0 ! ! A3 A(2,1,20) 108.5609 -DE/DX = 0.0 ! ! A4 A(18,1,19) 109.683 -DE/DX = 0.0 ! ! A5 A(18,1,20) 105.2861 -DE/DX = 0.0 ! ! A6 A(19,1,20) 109.6829 -DE/DX = 0.0 ! ! A7 A(1,2,3) 127.1021 -DE/DX = 0.0 ! ! A8 A(1,2,14) 113.4388 -DE/DX = 0.0 ! ! A9 A(3,2,14) 119.3867 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.3853 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.9541 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.6573 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1612 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.255 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.5837 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8061 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.2432 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.9507 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.4147 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.2767 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.3087 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.5328 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1061 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.3611 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.4275 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.0081 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.5643 -DE/DX = 0.0 ! ! A28 A(2,14,15) 120.1363 -DE/DX = 0.0 ! ! A29 A(2,14,16) 112.7555 -DE/DX = 0.0 ! ! A30 A(15,14,16) 127.0732 -DE/DX = 0.0 ! ! A31 A(14,16,17) 109.801 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -123.6019 -DE/DX = 0.0 ! ! D2 D(18,1,2,14) 53.2562 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -0.5659 -DE/DX = 0.0 ! ! D4 D(19,1,2,14) 176.2922 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 122.3685 -DE/DX = 0.0 ! ! D6 D(20,1,2,14) -60.7734 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0035 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -179.3353 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) -176.695 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 3.9732 -DE/DX = 0.0 ! ! D11 D(1,2,14,15) -88.0887 -DE/DX = 0.0 ! ! D12 D(1,2,14,16) 89.9085 -DE/DX = 0.0 ! ! D13 D(3,2,14,15) 89.0356 -DE/DX = 0.0 ! ! D14 D(3,2,14,16) -92.9672 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -179.0977 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 0.8206 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 0.2425 -DE/DX = 0.0 ! ! D18 D(8,3,4,13) -179.8391 -DE/DX = 0.0 ! ! D19 D(2,3,8,7) 179.193 -DE/DX = 0.0 ! ! D20 D(2,3,8,9) -0.8477 -DE/DX = 0.0 ! ! D21 D(4,3,8,7) -0.1569 -DE/DX = 0.0 ! ! D22 D(4,3,8,9) 179.8023 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1806 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.9021 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 179.9006 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) -0.0168 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.0306 -DE/DX = 0.0 ! ! D28 D(4,5,6,11) -179.9343 -DE/DX = 0.0 ! ! D29 D(12,5,6,7) 179.9482 -DE/DX = 0.0 ! ! D30 D(12,5,6,11) -0.0166 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.0556 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) -179.9747 -DE/DX = 0.0 ! ! D33 D(11,6,7,8) -179.9795 -DE/DX = 0.0 ! ! D34 D(11,6,7,10) -0.0098 -DE/DX = 0.0 ! ! D35 D(6,7,8,3) 0.011 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) -179.9485 -DE/DX = 0.0 ! ! D37 D(10,7,8,3) -179.9586 -DE/DX = 0.0 ! ! D38 D(10,7,8,9) 0.0819 -DE/DX = 0.0 ! ! D39 D(2,14,16,17) -177.2247 -DE/DX = 0.0 ! ! D40 D(15,14,16,17) 0.6043 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013508 -0.036373 0.031339 2 6 0 0.007415 0.007827 1.503769 3 6 0 1.129366 0.021418 2.327578 4 6 0 2.451827 -0.008286 1.785107 5 6 0 3.540470 -0.012682 2.621434 6 6 0 3.352467 0.015861 4.009173 7 6 0 2.070543 0.048455 4.571483 8 6 0 0.971359 0.051507 3.749867 9 1 0 -0.019195 0.077526 4.183708 10 1 0 1.949926 0.070531 5.645776 11 1 0 4.217498 0.013224 4.661064 12 1 0 4.541264 -0.036731 2.212598 13 1 0 2.600911 -0.028721 0.716031 14 6 0 -1.366475 0.116203 2.121032 15 8 0 -1.862814 1.196634 2.304175 16 8 0 -1.912569 -1.065323 2.366372 17 1 0 -2.812596 -0.945789 2.722038 18 1 0 -0.584532 0.823725 -0.337994 19 1 0 0.966048 -0.050438 -0.432192 20 1 0 -0.584068 -0.919149 -0.283515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473242 0.000000 3 C 2.565583 1.391984 0.000000 4 C 3.025619 2.460602 1.429707 0.000000 5 C 4.397717 3.705681 2.429185 1.372810 0.000000 6 C 5.211112 4.179293 2.787468 2.399626 1.400707 7 C 4.996336 3.697164 2.433445 2.812915 2.442768 8 C 3.847745 2.444597 1.431355 2.460822 2.806744 9 H 4.153935 2.680978 2.183474 3.444793 3.888451 10 H 5.948816 4.575315 3.418504 3.893955 3.418099 11 H 6.272019 5.262446 3.870631 3.374786 2.149215 12 H 5.050133 4.589141 3.414331 2.132910 1.081348 13 H 2.702601 2.710736 2.182899 1.079615 2.124521 14 C 2.494116 1.510077 2.506166 3.835072 4.934078 15 O 3.178997 2.356198 3.214781 4.509699 5.546042 16 O 3.180809 2.362641 3.230461 4.528041 5.559564 17 H 3.987705 3.216524 4.078008 5.428711 6.422014 18 H 1.096469 2.099567 3.269008 3.797272 5.145234 19 H 1.083785 2.161092 2.765532 2.669407 3.994209 20 H 1.097253 2.098457 3.261645 3.784908 5.125644 6 7 8 9 10 6 C 0.000000 7 C 1.400209 0.000000 8 C 2.395451 1.372322 0.000000 9 H 3.376740 2.125610 1.081708 0.000000 10 H 2.156057 1.081269 2.133642 2.452576 0.000000 11 H 1.083165 2.149112 3.371819 4.263985 2.472817 12 H 2.154921 3.417025 3.887828 4.969519 4.302703 13 H 3.378108 3.892526 3.444712 4.347532 4.973532 14 C 5.083657 4.221658 2.850046 2.464000 4.839879 15 O 5.612522 4.682980 3.381402 2.860766 5.193399 16 O 5.620353 4.687025 3.387981 2.862461 5.192642 17 H 6.370989 5.315451 4.045906 3.314626 5.680033 18 H 5.920344 5.635018 4.441590 4.617598 6.541887 19 H 5.042333 5.125081 4.183305 4.721612 6.158275 20 H 5.898960 5.617315 4.430542 4.611782 6.523580 11 12 13 14 15 11 H 0.000000 12 H 2.470284 0.000000 13 H 4.263613 2.450458 0.000000 14 C 6.135399 5.910428 4.211317 0.000000 15 O 6.627637 6.522407 4.893725 1.203007 0.000000 16 O 6.633747 6.537095 4.916267 1.324543 2.263359 17 H 7.355389 7.427327 5.845609 1.892169 2.380478 18 H 6.979038 5.789619 3.461890 2.675598 2.958736 19 H 6.042949 4.447165 1.997915 3.462281 4.128602 20 H 6.955086 5.768733 3.454859 2.732391 3.578808 16 17 18 19 20 16 O 0.000000 17 H 0.975108 0.000000 18 H 3.556090 4.178426 0.000000 19 H 4.141062 5.002897 1.782508 0.000000 20 H 2.967858 3.741711 1.743725 1.783150 0.000000 Stoichiometry C9H9O2(1+) Framework group C1[X(C9H9O2)] Deg. of freedom 54 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 -1.495054 2.009205 -0.023784 2 6 0 -0.952161 0.639880 0.001871 3 6 0 0.389334 0.268429 0.007769 4 6 0 1.432639 1.245767 -0.011889 5 6 0 2.747409 0.851008 -0.024216 6 6 0 3.064883 -0.513206 -0.013652 7 6 0 2.066525 -1.494717 0.008743 8 6 0 0.747128 -1.117437 0.019515 9 1 0 -0.024545 -1.875252 0.037661 10 1 0 2.335587 -2.541942 0.016960 11 1 0 4.105099 -0.815066 -0.022432 12 1 0 3.537544 1.589066 -0.040684 13 1 0 1.192044 2.298211 -0.018463 14 6 0 -2.016785 -0.426633 0.099126 15 8 0 -2.413237 -0.787863 1.175957 16 8 0 -2.442686 -0.835037 -1.086719 17 1 0 -3.157312 -1.488802 -0.973859 18 1 0 -2.158133 2.140594 0.839528 19 1 0 -0.744185 2.790711 -0.029629 20 1 0 -2.142227 2.111907 -0.903888 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1884660 0.7623330 0.6265271 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21991 -19.16995 -10.36291 -10.30859 -10.25262 Alpha occ. eigenvalues -- -10.24461 -10.24353 -10.24212 -10.22170 -10.22161 Alpha occ. eigenvalues -- -10.21781 -1.16491 -1.07972 -0.92999 -0.87409 Alpha occ. eigenvalues -- -0.80975 -0.79374 -0.73249 -0.68886 -0.65815 Alpha occ. eigenvalues -- -0.62048 -0.58501 -0.54504 -0.53748 -0.52426 Alpha occ. eigenvalues -- -0.50284 -0.48907 -0.48289 -0.47133 -0.46405 Alpha occ. eigenvalues -- -0.44877 -0.43037 -0.42614 -0.41061 -0.39418 Alpha occ. eigenvalues -- -0.37590 -0.34596 -0.32631 -0.31214 Alpha virt. eigenvalues -- -0.17540 -0.05779 -0.05003 -0.03510 -0.00830 Alpha virt. eigenvalues -- 0.00583 0.01531 0.03043 0.03607 0.03650 Alpha virt. eigenvalues -- 0.03907 0.05501 0.06157 0.06725 0.06769 Alpha virt. eigenvalues -- 0.07061 0.08464 0.08486 0.09687 0.10215 Alpha virt. eigenvalues -- 0.10822 0.11164 0.12263 0.12919 0.13420 Alpha virt. eigenvalues -- 0.13873 0.14108 0.14464 0.15150 0.15434 Alpha virt. eigenvalues -- 0.15917 0.16259 0.17027 0.17230 0.17825 Alpha virt. eigenvalues -- 0.18984 0.19175 0.19484 0.19566 0.20794 Alpha virt. eigenvalues -- 0.20980 0.22115 0.22857 0.23284 0.23709 Alpha virt. eigenvalues -- 0.24465 0.24956 0.25087 0.26064 0.26503 Alpha virt. eigenvalues -- 0.27074 0.27646 0.28370 0.28796 0.29297 Alpha virt. eigenvalues -- 0.29805 0.30559 0.30686 0.31442 0.33440 Alpha virt. eigenvalues -- 0.35116 0.35686 0.36785 0.37459 0.40158 Alpha virt. eigenvalues -- 0.40996 0.43086 0.43433 0.44133 0.45633 Alpha virt. eigenvalues -- 0.46626 0.47160 0.48692 0.49692 0.49803 Alpha virt. eigenvalues -- 0.50438 0.50899 0.51175 0.52641 0.53009 Alpha virt. eigenvalues -- 0.54425 0.55028 0.55767 0.56181 0.57393 Alpha virt. eigenvalues -- 0.57472 0.59080 0.59737 0.60334 0.60925 Alpha virt. eigenvalues -- 0.62201 0.62479 0.64251 0.64878 0.65806 Alpha virt. eigenvalues -- 0.67841 0.68476 0.68790 0.69049 0.70481 Alpha virt. eigenvalues -- 0.72162 0.73224 0.73923 0.74394 0.76414 Alpha virt. eigenvalues -- 0.77070 0.78730 0.79090 0.80130 0.80634 Alpha virt. eigenvalues -- 0.81107 0.83039 0.84085 0.85159 0.86642 Alpha virt. eigenvalues -- 0.88042 0.89557 0.90228 0.96028 0.96664 Alpha virt. eigenvalues -- 0.99232 1.00296 1.01196 1.02899 1.03483 Alpha virt. eigenvalues -- 1.05077 1.06956 1.08788 1.10536 1.10815 Alpha virt. eigenvalues -- 1.12728 1.13547 1.15810 1.17142 1.18197 Alpha virt. eigenvalues -- 1.19728 1.20570 1.20823 1.23098 1.24446 Alpha virt. eigenvalues -- 1.26368 1.27723 1.28812 1.29453 1.30907 Alpha virt. eigenvalues -- 1.31987 1.33277 1.34126 1.34866 1.36207 Alpha virt. eigenvalues -- 1.41506 1.42354 1.43908 1.45686 1.46275 Alpha virt. eigenvalues -- 1.47674 1.49344 1.51154 1.52772 1.56662 Alpha virt. eigenvalues -- 1.58301 1.59697 1.59882 1.63675 1.64682 Alpha virt. eigenvalues -- 1.66233 1.70007 1.71251 1.73974 1.75132 Alpha virt. eigenvalues -- 1.75993 1.79242 1.87320 1.88223 1.90595 Alpha virt. eigenvalues -- 1.92227 1.95977 1.96278 1.98392 2.02323 Alpha virt. eigenvalues -- 2.03179 2.11061 2.11710 2.15622 2.19669 Alpha virt. eigenvalues -- 2.21101 2.21577 2.27083 2.29366 2.31177 Alpha virt. eigenvalues -- 2.31574 2.31699 2.35303 2.39368 2.47464 Alpha virt. eigenvalues -- 2.54039 2.57405 2.59028 2.60603 2.62020 Alpha virt. eigenvalues -- 2.64319 2.64813 2.66569 2.67113 2.72475 Alpha virt. eigenvalues -- 2.72912 2.74792 2.75222 2.78004 2.78373 Alpha virt. eigenvalues -- 2.80266 2.81820 2.84572 2.84731 2.90318 Alpha virt. eigenvalues -- 2.92057 2.94497 2.97636 3.00650 3.05070 Alpha virt. eigenvalues -- 3.05105 3.06513 3.08634 3.11358 3.11883 Alpha virt. eigenvalues -- 3.13668 3.15239 3.21806 3.23237 3.23583 Alpha virt. eigenvalues -- 3.24070 3.26445 3.27536 3.29272 3.29796 Alpha virt. eigenvalues -- 3.33489 3.34234 3.35619 3.38750 3.39835 Alpha virt. eigenvalues -- 3.42172 3.43629 3.44918 3.47376 3.47920 Alpha virt. eigenvalues -- 3.48204 3.49559 3.51431 3.52940 3.55181 Alpha virt. eigenvalues -- 3.56335 3.59587 3.61846 3.62141 3.63243 Alpha virt. eigenvalues -- 3.63962 3.67198 3.68589 3.69916 3.71111 Alpha virt. eigenvalues -- 3.72715 3.74481 3.77611 3.79660 3.83085 Alpha virt. eigenvalues -- 3.84159 3.88203 3.88821 3.89368 3.93101 Alpha virt. eigenvalues -- 3.95844 4.03334 4.12671 4.13036 4.16938 Alpha virt. eigenvalues -- 4.22250 4.34109 4.45265 4.51179 4.55450 Alpha virt. eigenvalues -- 4.69115 4.73892 4.95516 4.99550 5.07412 Alpha virt. eigenvalues -- 5.17707 5.22349 5.44987 5.77316 6.08856 Alpha virt. eigenvalues -- 6.70041 6.81599 6.84128 6.94578 6.95478 Alpha virt. eigenvalues -- 7.04812 7.10844 7.17802 7.25580 7.32379 Alpha virt. eigenvalues -- 23.61481 23.88367 23.90482 23.95692 23.98213 Alpha virt. eigenvalues -- 24.00197 24.05690 24.16999 24.22393 49.91879 Alpha virt. eigenvalues -- 49.96782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.978649 -1.154083 0.046140 0.182654 -0.146948 0.053679 2 C -1.154083 8.478304 -2.153685 1.721690 -0.198186 0.053227 3 C 0.046140 -2.153685 8.728198 -2.404394 0.558222 -0.630300 4 C 0.182654 1.721690 -2.404394 7.521467 -0.487331 0.525116 5 C -0.146948 -0.198186 0.558222 -0.487331 6.192980 -0.004937 6 C 0.053679 0.053227 -0.630300 0.525116 -0.004937 5.237019 7 C -0.356774 -0.101925 0.766055 -1.022051 1.079025 -0.143475 8 C -0.195775 -0.517015 0.590012 0.080935 -0.953301 0.440934 9 H 0.001791 -0.030486 -0.046766 0.013317 -0.015219 0.020969 10 H 0.000262 0.000734 0.016256 -0.007767 0.017695 -0.064503 11 H -0.000209 0.002049 0.000549 0.020537 -0.062473 0.438787 12 H 0.001003 -0.001787 0.023053 -0.053796 0.435634 -0.064503 13 H -0.002059 0.017435 -0.077121 0.448036 -0.062491 0.015939 14 C 0.256147 -0.568674 -0.548750 -0.032538 -0.143559 0.084417 15 O 0.004453 -0.004238 -0.041846 0.011153 0.001102 -0.000357 16 O -0.033744 0.022017 -0.016764 0.001056 0.004277 0.000391 17 H 0.022013 -0.090530 -0.003326 -0.003829 -0.000474 0.000081 18 H 0.345979 0.024220 -0.014253 0.001652 -0.000957 0.000237 19 H 0.417544 -0.025422 -0.075969 0.036098 0.030477 -0.000062 20 H 0.320408 0.040002 0.009080 -0.005831 -0.000629 0.000027 7 8 9 10 11 12 1 C -0.356774 -0.195775 0.001791 0.000262 -0.000209 0.001003 2 C -0.101925 -0.517015 -0.030486 0.000734 0.002049 -0.001787 3 C 0.766055 0.590012 -0.046766 0.016256 0.000549 0.023053 4 C -1.022051 0.080935 0.013317 -0.007767 0.020537 -0.053796 5 C 1.079025 -0.953301 -0.015219 0.017695 -0.062473 0.435634 6 C -0.143475 0.440934 0.020969 -0.064503 0.438787 -0.064503 7 C 9.885272 -3.316714 -0.125662 0.428392 -0.058480 0.014056 8 C -3.316714 8.937486 0.500924 -0.038709 0.006901 -0.001126 9 H -0.125662 0.500924 0.498736 -0.004730 -0.000230 0.000064 10 H 0.428392 -0.038709 -0.004730 0.513482 -0.004414 -0.000233 11 H -0.058480 0.006901 -0.000230 -0.004414 0.506370 -0.004393 12 H 0.014056 -0.001126 0.000064 -0.000233 -0.004393 0.514366 13 H -0.009481 0.011581 -0.000251 0.000062 -0.000254 -0.004825 14 C -0.785226 0.521914 0.026544 0.000676 -0.000132 0.000436 15 O -0.008248 -0.070999 -0.000075 0.000024 0.000001 -0.000004 16 O 0.040256 0.025915 0.000503 0.000006 0.000002 -0.000004 17 H -0.012152 -0.017185 0.000150 -0.000002 0.000000 0.000000 18 H -0.000347 0.002473 -0.000009 -0.000000 -0.000000 -0.000002 19 H -0.000815 -0.023716 0.000028 0.000000 -0.000000 0.000039 20 H 0.001723 0.009458 -0.000018 -0.000000 -0.000000 -0.000002 13 14 15 16 17 18 1 C -0.002059 0.256147 0.004453 -0.033744 0.022013 0.345979 2 C 0.017435 -0.568674 -0.004238 0.022017 -0.090530 0.024220 3 C -0.077121 -0.548750 -0.041846 -0.016764 -0.003326 -0.014253 4 C 0.448036 -0.032538 0.011153 0.001056 -0.003829 0.001652 5 C -0.062491 -0.143559 0.001102 0.004277 -0.000474 -0.000957 6 C 0.015939 0.084417 -0.000357 0.000391 0.000081 0.000237 7 C -0.009481 -0.785226 -0.008248 0.040256 -0.012152 -0.000347 8 C 0.011581 0.521914 -0.070999 0.025915 -0.017185 0.002473 9 H -0.000251 0.026544 -0.000075 0.000503 0.000150 -0.000009 10 H 0.000062 0.000676 0.000024 0.000006 -0.000002 -0.000000 11 H -0.000254 -0.000132 0.000001 0.000002 0.000000 -0.000000 12 H -0.004825 0.000436 -0.000004 -0.000004 0.000000 -0.000002 13 H 0.509556 0.001135 0.000011 0.000008 0.000000 0.000057 14 C 0.001135 6.275206 0.571865 0.270196 0.117558 -0.002922 15 O 0.000011 0.571865 7.969999 -0.096701 0.010700 0.000947 16 O 0.000008 0.270196 -0.096701 7.820157 0.257645 0.000764 17 H 0.000000 0.117558 0.010700 0.257645 0.371604 -0.000017 18 H 0.000057 -0.002922 0.000947 0.000764 -0.000017 0.469925 19 H 0.005464 0.011188 -0.000816 -0.000705 0.000021 -0.016498 20 H 0.000098 -0.019319 0.001179 0.001837 -0.000032 -0.021346 19 20 1 C 0.417544 0.320408 2 C -0.025422 0.040002 3 C -0.075969 0.009080 4 C 0.036098 -0.005831 5 C 0.030477 -0.000629 6 C -0.000062 0.000027 7 C -0.000815 0.001723 8 C -0.023716 0.009458 9 H 0.000028 -0.000018 10 H 0.000000 -0.000000 11 H -0.000000 -0.000000 12 H 0.000039 -0.000002 13 H 0.005464 0.000098 14 C 0.011188 -0.019319 15 O -0.000816 0.001179 16 O -0.000705 0.001837 17 H 0.000021 -0.000032 18 H -0.016498 -0.021346 19 H 0.497018 -0.017202 20 H -0.017202 0.469685 Mulliken charges: 1 1 C -0.741130 2 C 0.486353 3 C 1.275608 4 C -0.546176 5 C -0.242906 6 C 0.037314 7 C -0.273427 8 C 0.006007 9 H 0.160419 10 H 0.142769 11 H 0.155390 12 H 0.142024 13 H 0.147099 14 C -0.036161 15 O -0.348150 16 O -0.297111 17 H 0.347776 18 H 0.210094 19 H 0.163329 20 H 0.210882 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.156825 2 C 0.486353 3 C 1.275608 4 C -0.399078 5 C -0.100882 6 C 0.192704 7 C -0.130658 8 C 0.166426 14 C -0.036161 15 O -0.348150 16 O 0.050664 Electronic spatial extent (au): = 1792.0813 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2750 Y= 1.6685 Z= -2.0555 Tot= 3.4906 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6774 YY= -42.2182 ZZ= -67.2162 XY= -2.0996 XZ= 6.3759 YZ= 2.8339 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.6932 YY= 4.1524 ZZ= -20.8456 XY= -2.0996 XZ= 6.3759 YZ= 2.8339 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.9838 YYY= 1.9994 ZZZ= -4.0323 XYY= -8.2953 XXY= -11.7450 XXZ= -21.9444 XZZ= -5.7644 YZZ= 2.1092 YYZ= -5.2391 XYZ= -10.2548 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1168.9784 YYYY= -468.2454 ZZZZ= -167.9744 XXXY= 38.7498 XXXZ= 69.2898 YYYX= 5.8233 YYYZ= 8.3486 ZZZX= 12.3462 ZZZY= 5.2282 XXYY= -257.8780 XXZZ= -311.0056 YYZZ= -122.2686 XXYZ= 33.4424 YYXZ= 17.0496 ZZXY= -0.9969 N-N= 5.712033357849D+02 E-N=-2.291387753136D+03 KE= 4.967298532445D+02 B after Tr= 0.008340 -0.126133 -0.028157 Rot= 0.999922 0.012208 0.002558 -0.000015 Ang= 1.43 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 C,2,B13,3,A12,4,D11,0 O,14,B14,2,A13,3,D12,0 O,14,B15,2,A14,3,D13,0 H,16,B16,14,A15,2,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.47324179 B2=1.39198397 B3=1.42970667 B4=1.37280954 B5=1.40070678 B6=1.40020914 B7=1.43135539 B8=1.08170803 B9=1.08126857 B10=1.08316463 B11=1.08134815 B12=1.07961483 B13=1.51007707 B14=1.20300669 B15=1.3245434 B16=0.97510808 B17=1.0964686 B18=1.08378535 B19=1.09725304 A1=127.10213215 A2=121.3852938 A3=120.16121342 A4=119.80608564 A5=121.41465428 A6=118.65734734 A7=120.00812275 A8=120.36112261 A9=119.2766801 A10=119.95066066 A11=119.58371361 A12=119.38673177 A13=120.13626269 A14=112.75554854 A15=109.8009906 A16=108.6940471 A17=114.52019109 A18=108.56088816 D1=-0.00349821 D2=-179.09771209 D3=-0.18055853 D4=0.03058086 D5=0.24254682 D6=179.80233692 D7=-179.95864849 D8=-179.93425018 D9=179.94818873 D10=179.90055286 D11=-176.69495472 D12=89.03557172 D13=-92.96719125 D14=-177.22474492 D15=-123.60191072 D16=-0.56585005 D17=122.36851854 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C9H9O2(1+)\BESSELMAN\06 -Jan-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity\\C9H9O2(+1) C1-protonated atropic acid B3LYP/6-311+G (2d,p)\\1,1\C,-0.0135084648,-0.0363732064,0.0313388664\C,0.0074148977, 0.0078269542,1.5037688106\C,1.1293655017,0.0214180219,2.3275779539\C,2 .4518269245,-0.008285557,1.78510708\C,3.54047012,-0.0126816592,2.62143 39954\C,3.3524674671,0.0158614761,4.0091730835\C,2.0705428543,0.048455 1837,4.571483121\C,0.9713591006,0.0515071292,3.749867259\H,-0.01919484 09,0.0775262762,4.1837084146\H,1.9499258758,0.0705305261,5.6457763472\ H,4.2174978202,0.013223522,4.661063519\H,4.5412641193,-0.0367308979,2. 2125980488\H,2.6009114959,-0.0287207136,0.7160306721\C,-1.3664751868,0 .1162030739,2.1210316484\O,-1.8628139524,1.1966342233,2.3041749444\O,- 1.9125694067,-1.0653233201,2.366371615\H,-2.8125964495,-0.945788954,2. 7220380591\H,-0.5845323065,0.8237248533,-0.3379936387\H,0.966048345,-0 .0504382771,-0.4321924797\H,-0.584068261,-0.9191486535,-0.2835154895\\ Version=ES64L-G16RevC.01\State=1-A\HF=-498.7789062\RMSD=5.725e-09\RMSF =1.543e-05\Dipole=1.0679602,-0.8149281,-0.28526\Quadrupole=10.2214527, -15.5271672,5.3057145,5.1709464,4.1981214,-0.0321703\PG=C01 [X(C9H9O2) ]\\@ The archive entry for this job was punched. Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 4 hours 50 minutes 17.6 seconds. Elapsed time: 0 days 0 hours 24 minutes 22.5 seconds. File lengths (MBytes): RWF= 163 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 6 19:26:04 2021. 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-13362/556667/Gau-8963.chk" --------------------------------------------------------- C9H9O2(+1) C1-protonated atropic acid B3LYP/6-311+G(2d,p) --------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0135084648,-0.0363732064,0.0313388664 C,0,0.0074148977,0.0078269542,1.5037688106 C,0,1.1293655017,0.0214180219,2.3275779539 C,0,2.4518269245,-0.008285557,1.78510708 C,0,3.54047012,-0.0126816592,2.6214339954 C,0,3.3524674671,0.0158614761,4.0091730835 C,0,2.0705428543,0.0484551837,4.571483121 C,0,0.9713591006,0.0515071292,3.749867259 H,0,-0.0191948409,0.0775262762,4.1837084146 H,0,1.9499258758,0.0705305261,5.6457763472 H,0,4.2174978202,0.013223522,4.661063519 H,0,4.5412641193,-0.0367308979,2.2125980488 H,0,2.6009114959,-0.0287207136,0.7160306721 C,0,-1.3664751868,0.1162030739,2.1210316484 O,0,-1.8628139524,1.1966342233,2.3041749444 O,0,-1.9125694067,-1.0653233201,2.366371615 H,0,-2.8125964495,-0.945788954,2.7220380591 H,0,-0.5845323065,0.8237248533,-0.3379936387 H,0,0.966048345,-0.0504382771,-0.4321924797 H,0,-0.584068261,-0.9191486535,-0.2835154895 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4732 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0965 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0973 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.392 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4297 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4314 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3728 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0796 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4007 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0813 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4002 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0832 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3723 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0813 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0817 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.203 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.3245 calculate D2E/DX2 analytically ! ! R20 R(16,17) 0.9751 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 108.694 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 114.5202 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 108.5609 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 109.683 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 105.2861 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 109.6829 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 127.1021 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 113.4388 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 119.3867 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.3853 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 119.9541 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 118.6573 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.1612 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.255 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 119.5837 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.8061 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 120.2432 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 119.9507 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 121.4147 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 119.2767 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 119.3087 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.5328 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.1061 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 120.3611 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.4275 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.0081 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 119.5643 calculate D2E/DX2 analytically ! ! A28 A(2,14,15) 120.1363 calculate D2E/DX2 analytically ! ! A29 A(2,14,16) 112.7555 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 127.0732 calculate D2E/DX2 analytically ! ! A31 A(14,16,17) 109.801 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) -123.6019 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,14) 53.2562 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) -0.5659 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,14) 176.2922 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 122.3685 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,14) -60.7734 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -0.0035 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) -179.3353 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,4) -176.695 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,8) 3.9732 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,15) -88.0887 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,16) 89.9085 calculate D2E/DX2 analytically ! ! D13 D(3,2,14,15) 89.0356 calculate D2E/DX2 analytically ! ! D14 D(3,2,14,16) -92.9672 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -179.0977 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) 0.8206 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) 0.2425 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,13) -179.8391 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,7) 179.193 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,9) -0.8477 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,7) -0.1569 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,9) 179.8023 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.1806 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.9021 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) 179.9006 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,12) -0.0168 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) 0.0306 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,11) -179.9343 calculate D2E/DX2 analytically ! ! D29 D(12,5,6,7) 179.9482 calculate D2E/DX2 analytically ! ! D30 D(12,5,6,11) -0.0166 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) 0.0556 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,10) -179.9747 calculate D2E/DX2 analytically ! ! D33 D(11,6,7,8) -179.9795 calculate D2E/DX2 analytically ! ! D34 D(11,6,7,10) -0.0098 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,3) 0.011 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,9) -179.9485 calculate D2E/DX2 analytically ! ! D37 D(10,7,8,3) -179.9586 calculate D2E/DX2 analytically ! ! D38 D(10,7,8,9) 0.0819 calculate D2E/DX2 analytically ! ! D39 D(2,14,16,17) -177.2247 calculate D2E/DX2 analytically ! ! D40 D(15,14,16,17) 0.6043 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 -0.013508 -0.036373 0.031339 2 6 0 0.007415 0.007827 1.503769 3 6 0 1.129366 0.021418 2.327578 4 6 0 2.451827 -0.008286 1.785107 5 6 0 3.540470 -0.012682 2.621434 6 6 0 3.352467 0.015861 4.009173 7 6 0 2.070543 0.048455 4.571483 8 6 0 0.971359 0.051507 3.749867 9 1 0 -0.019195 0.077526 4.183708 10 1 0 1.949926 0.070531 5.645776 11 1 0 4.217498 0.013224 4.661064 12 1 0 4.541264 -0.036731 2.212598 13 1 0 2.600911 -0.028721 0.716031 14 6 0 -1.366475 0.116203 2.121032 15 8 0 -1.862814 1.196634 2.304175 16 8 0 -1.912569 -1.065323 2.366372 17 1 0 -2.812596 -0.945789 2.722038 18 1 0 -0.584532 0.823725 -0.337994 19 1 0 0.966048 -0.050438 -0.432192 20 1 0 -0.584068 -0.919149 -0.283515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473242 0.000000 3 C 2.565583 1.391984 0.000000 4 C 3.025619 2.460602 1.429707 0.000000 5 C 4.397717 3.705681 2.429185 1.372810 0.000000 6 C 5.211112 4.179293 2.787468 2.399626 1.400707 7 C 4.996336 3.697164 2.433445 2.812915 2.442768 8 C 3.847745 2.444597 1.431355 2.460822 2.806744 9 H 4.153935 2.680978 2.183474 3.444793 3.888451 10 H 5.948816 4.575315 3.418504 3.893955 3.418099 11 H 6.272019 5.262446 3.870631 3.374786 2.149215 12 H 5.050133 4.589141 3.414331 2.132910 1.081348 13 H 2.702601 2.710736 2.182899 1.079615 2.124521 14 C 2.494116 1.510077 2.506166 3.835072 4.934078 15 O 3.178997 2.356198 3.214781 4.509699 5.546042 16 O 3.180809 2.362641 3.230461 4.528041 5.559564 17 H 3.987705 3.216524 4.078008 5.428711 6.422014 18 H 1.096469 2.099567 3.269008 3.797272 5.145234 19 H 1.083785 2.161092 2.765532 2.669407 3.994209 20 H 1.097253 2.098457 3.261645 3.784908 5.125644 6 7 8 9 10 6 C 0.000000 7 C 1.400209 0.000000 8 C 2.395451 1.372322 0.000000 9 H 3.376740 2.125610 1.081708 0.000000 10 H 2.156057 1.081269 2.133642 2.452576 0.000000 11 H 1.083165 2.149112 3.371819 4.263985 2.472817 12 H 2.154921 3.417025 3.887828 4.969519 4.302703 13 H 3.378108 3.892526 3.444712 4.347532 4.973532 14 C 5.083657 4.221658 2.850046 2.464000 4.839879 15 O 5.612522 4.682980 3.381402 2.860766 5.193399 16 O 5.620353 4.687025 3.387981 2.862461 5.192642 17 H 6.370989 5.315451 4.045906 3.314626 5.680033 18 H 5.920344 5.635018 4.441590 4.617598 6.541887 19 H 5.042333 5.125081 4.183305 4.721612 6.158275 20 H 5.898960 5.617315 4.430542 4.611782 6.523580 11 12 13 14 15 11 H 0.000000 12 H 2.470284 0.000000 13 H 4.263613 2.450458 0.000000 14 C 6.135399 5.910428 4.211317 0.000000 15 O 6.627637 6.522407 4.893725 1.203007 0.000000 16 O 6.633747 6.537095 4.916267 1.324543 2.263359 17 H 7.355389 7.427327 5.845609 1.892169 2.380478 18 H 6.979038 5.789619 3.461890 2.675598 2.958736 19 H 6.042949 4.447165 1.997915 3.462281 4.128602 20 H 6.955086 5.768733 3.454859 2.732391 3.578808 16 17 18 19 20 16 O 0.000000 17 H 0.975108 0.000000 18 H 3.556090 4.178426 0.000000 19 H 4.141062 5.002897 1.782508 0.000000 20 H 2.967858 3.741711 1.743725 1.783150 0.000000 Stoichiometry C9H9O2(1+) Framework group C1[X(C9H9O2)] Deg. of freedom 54 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 -1.495054 2.009205 -0.023784 2 6 0 -0.952161 0.639880 0.001871 3 6 0 0.389334 0.268429 0.007769 4 6 0 1.432639 1.245767 -0.011889 5 6 0 2.747409 0.851008 -0.024216 6 6 0 3.064883 -0.513206 -0.013652 7 6 0 2.066525 -1.494717 0.008743 8 6 0 0.747128 -1.117437 0.019515 9 1 0 -0.024545 -1.875252 0.037661 10 1 0 2.335587 -2.541942 0.016960 11 1 0 4.105099 -0.815066 -0.022432 12 1 0 3.537544 1.589066 -0.040684 13 1 0 1.192044 2.298211 -0.018463 14 6 0 -2.016785 -0.426633 0.099126 15 8 0 -2.413237 -0.787863 1.175957 16 8 0 -2.442686 -0.835037 -1.086719 17 1 0 -3.157312 -1.488802 -0.973859 18 1 0 -2.158133 2.140594 0.839528 19 1 0 -0.744185 2.790711 -0.029629 20 1 0 -2.142227 2.111907 -0.903888 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1884660 0.7623330 0.6265271 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.2033357849 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 20. 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 -1.495054 2.009205 -0.023784 2 C 2 1.9255 1.100 -0.952161 0.639880 0.001871 3 C 3 1.9255 1.100 0.389334 0.268429 0.007769 4 C 4 1.9255 1.100 1.432639 1.245767 -0.011889 5 C 5 1.9255 1.100 2.747409 0.851008 -0.024216 6 C 6 1.9255 1.100 3.064883 -0.513206 -0.013652 7 C 7 1.9255 1.100 2.066525 -1.494717 0.008743 8 C 8 1.9255 1.100 0.747128 -1.117437 0.019515 9 H 9 1.4430 1.100 -0.024545 -1.875252 0.037661 10 H 10 1.4430 1.100 2.335587 -2.541942 0.016960 11 H 11 1.4430 1.100 4.105099 -0.815066 -0.022432 12 H 12 1.4430 1.100 3.537544 1.589066 -0.040684 13 H 13 1.4430 1.100 1.192044 2.298211 -0.018463 14 C 14 1.9255 1.100 -2.016785 -0.426633 0.099126 15 O 15 1.7500 1.100 -2.413237 -0.787863 1.175957 16 O 16 1.7500 1.100 -2.442686 -0.835037 -1.086719 17 H 17 1.4430 1.100 -3.157312 -1.488802 -0.973859 18 H 18 1.4430 1.100 -2.158133 2.140594 0.839528 19 H 19 1.4430 1.100 -0.744185 2.790711 -0.029629 20 H 20 1.4430 1.100 -2.142227 2.111907 -0.903888 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.36D-06 NBF= 351 NBsUse= 350 1.00D-06 EigRej= 7.05D-07 NBFU= 350 Initial guess from the checkpoint file: "/scratch/webmo-13362/556667/Gau-8963.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= 8406828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 277. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1670 335. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 277. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1659 1639. Error on total polarization charges = 0.00994 SCF Done: E(RB3LYP) = -498.778906181 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 350 NBasis= 351 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 350 NOA= 39 NOB= 39 NVA= 311 NVB= 311 **** Warning!!: The largest alpha MO coefficient is 0.18482453D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.93D-14 1.59D-09 XBig12= 3.08D+02 1.38D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.93D-14 1.59D-09 XBig12= 5.55D+01 1.64D+00. 60 vectors produced by pass 2 Test12= 1.93D-14 1.59D-09 XBig12= 7.32D-01 1.11D-01. 60 vectors produced by pass 3 Test12= 1.93D-14 1.59D-09 XBig12= 3.67D-03 8.73D-03. 60 vectors produced by pass 4 Test12= 1.93D-14 1.59D-09 XBig12= 7.01D-06 2.79D-04. 54 vectors produced by pass 5 Test12= 1.93D-14 1.59D-09 XBig12= 1.07D-08 8.30D-06. 18 vectors produced by pass 6 Test12= 1.93D-14 1.59D-09 XBig12= 1.24D-11 4.07D-07. 3 vectors produced by pass 7 Test12= 1.93D-14 1.59D-09 XBig12= 1.80D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 375 with 63 vectors. Isotropic polarizability for W= 0.000000 159.27 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21991 -19.16995 -10.36291 -10.30859 -10.25262 Alpha occ. eigenvalues -- -10.24462 -10.24353 -10.24212 -10.22170 -10.22161 Alpha occ. eigenvalues -- -10.21781 -1.16491 -1.07972 -0.92999 -0.87409 Alpha occ. eigenvalues -- -0.80975 -0.79374 -0.73249 -0.68886 -0.65815 Alpha occ. eigenvalues -- -0.62048 -0.58501 -0.54504 -0.53748 -0.52426 Alpha occ. eigenvalues -- -0.50284 -0.48907 -0.48289 -0.47133 -0.46405 Alpha occ. eigenvalues -- -0.44877 -0.43037 -0.42614 -0.41061 -0.39418 Alpha occ. eigenvalues -- -0.37590 -0.34596 -0.32631 -0.31214 Alpha virt. eigenvalues -- -0.17540 -0.05779 -0.05003 -0.03510 -0.00830 Alpha virt. eigenvalues -- 0.00583 0.01531 0.03043 0.03607 0.03650 Alpha virt. eigenvalues -- 0.03907 0.05501 0.06157 0.06725 0.06769 Alpha virt. eigenvalues -- 0.07061 0.08464 0.08486 0.09687 0.10215 Alpha virt. eigenvalues -- 0.10822 0.11164 0.12263 0.12919 0.13420 Alpha virt. eigenvalues -- 0.13873 0.14108 0.14464 0.15150 0.15434 Alpha virt. eigenvalues -- 0.15917 0.16259 0.17027 0.17230 0.17825 Alpha virt. eigenvalues -- 0.18984 0.19175 0.19484 0.19566 0.20794 Alpha virt. eigenvalues -- 0.20980 0.22115 0.22857 0.23284 0.23709 Alpha virt. eigenvalues -- 0.24465 0.24956 0.25087 0.26064 0.26503 Alpha virt. eigenvalues -- 0.27074 0.27646 0.28370 0.28796 0.29297 Alpha virt. eigenvalues -- 0.29805 0.30559 0.30686 0.31442 0.33440 Alpha virt. eigenvalues -- 0.35116 0.35686 0.36785 0.37459 0.40158 Alpha virt. eigenvalues -- 0.40996 0.43086 0.43433 0.44133 0.45633 Alpha virt. eigenvalues -- 0.46626 0.47160 0.48692 0.49692 0.49803 Alpha virt. eigenvalues -- 0.50438 0.50899 0.51175 0.52641 0.53009 Alpha virt. eigenvalues -- 0.54425 0.55028 0.55767 0.56181 0.57393 Alpha virt. eigenvalues -- 0.57472 0.59080 0.59737 0.60334 0.60925 Alpha virt. eigenvalues -- 0.62201 0.62479 0.64251 0.64878 0.65806 Alpha virt. eigenvalues -- 0.67841 0.68476 0.68790 0.69049 0.70481 Alpha virt. eigenvalues -- 0.72162 0.73224 0.73923 0.74394 0.76414 Alpha virt. eigenvalues -- 0.77070 0.78730 0.79090 0.80130 0.80634 Alpha virt. eigenvalues -- 0.81107 0.83039 0.84085 0.85159 0.86642 Alpha virt. eigenvalues -- 0.88042 0.89557 0.90228 0.96028 0.96664 Alpha virt. eigenvalues -- 0.99232 1.00296 1.01196 1.02899 1.03483 Alpha virt. eigenvalues -- 1.05077 1.06956 1.08788 1.10536 1.10815 Alpha virt. eigenvalues -- 1.12728 1.13547 1.15810 1.17142 1.18197 Alpha virt. eigenvalues -- 1.19728 1.20570 1.20823 1.23098 1.24446 Alpha virt. eigenvalues -- 1.26368 1.27723 1.28812 1.29453 1.30907 Alpha virt. eigenvalues -- 1.31987 1.33277 1.34126 1.34866 1.36207 Alpha virt. eigenvalues -- 1.41506 1.42354 1.43908 1.45687 1.46275 Alpha virt. eigenvalues -- 1.47674 1.49344 1.51154 1.52772 1.56662 Alpha virt. eigenvalues -- 1.58301 1.59697 1.59882 1.63675 1.64682 Alpha virt. eigenvalues -- 1.66233 1.70007 1.71251 1.73974 1.75132 Alpha virt. eigenvalues -- 1.75993 1.79242 1.87320 1.88223 1.90595 Alpha virt. eigenvalues -- 1.92227 1.95977 1.96278 1.98392 2.02323 Alpha virt. eigenvalues -- 2.03179 2.11061 2.11710 2.15622 2.19669 Alpha virt. eigenvalues -- 2.21101 2.21577 2.27083 2.29366 2.31177 Alpha virt. eigenvalues -- 2.31574 2.31699 2.35303 2.39368 2.47464 Alpha virt. eigenvalues -- 2.54039 2.57405 2.59028 2.60603 2.62020 Alpha virt. eigenvalues -- 2.64319 2.64813 2.66569 2.67113 2.72475 Alpha virt. eigenvalues -- 2.72912 2.74792 2.75222 2.78004 2.78373 Alpha virt. eigenvalues -- 2.80266 2.81820 2.84572 2.84731 2.90318 Alpha virt. eigenvalues -- 2.92057 2.94497 2.97636 3.00650 3.05070 Alpha virt. eigenvalues -- 3.05105 3.06513 3.08634 3.11358 3.11883 Alpha virt. eigenvalues -- 3.13668 3.15239 3.21806 3.23237 3.23583 Alpha virt. eigenvalues -- 3.24070 3.26445 3.27536 3.29272 3.29796 Alpha virt. eigenvalues -- 3.33489 3.34234 3.35619 3.38750 3.39835 Alpha virt. eigenvalues -- 3.42172 3.43629 3.44918 3.47376 3.47920 Alpha virt. eigenvalues -- 3.48204 3.49559 3.51431 3.52940 3.55181 Alpha virt. eigenvalues -- 3.56335 3.59587 3.61846 3.62141 3.63243 Alpha virt. eigenvalues -- 3.63962 3.67198 3.68589 3.69916 3.71111 Alpha virt. eigenvalues -- 3.72715 3.74481 3.77611 3.79660 3.83085 Alpha virt. eigenvalues -- 3.84159 3.88203 3.88821 3.89368 3.93101 Alpha virt. eigenvalues -- 3.95844 4.03334 4.12671 4.13036 4.16938 Alpha virt. eigenvalues -- 4.22250 4.34109 4.45265 4.51179 4.55450 Alpha virt. eigenvalues -- 4.69115 4.73892 4.95516 4.99550 5.07412 Alpha virt. eigenvalues -- 5.17707 5.22349 5.44987 5.77316 6.08856 Alpha virt. eigenvalues -- 6.70041 6.81599 6.84128 6.94578 6.95478 Alpha virt. eigenvalues -- 7.04812 7.10844 7.17802 7.25580 7.32379 Alpha virt. eigenvalues -- 23.61481 23.88368 23.90482 23.95692 23.98213 Alpha virt. eigenvalues -- 24.00197 24.05690 24.16999 24.22393 49.91879 Alpha virt. eigenvalues -- 49.96782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.978649 -1.154082 0.046140 0.182654 -0.146948 0.053679 2 C -1.154082 8.478303 -2.153685 1.721689 -0.198186 0.053227 3 C 0.046140 -2.153685 8.728199 -2.404393 0.558222 -0.630300 4 C 0.182654 1.721689 -2.404393 7.521467 -0.487331 0.525116 5 C -0.146948 -0.198186 0.558222 -0.487331 6.192980 -0.004937 6 C 0.053679 0.053227 -0.630300 0.525116 -0.004937 5.237020 7 C -0.356774 -0.101925 0.766055 -1.022050 1.079024 -0.143475 8 C -0.195775 -0.517015 0.590012 0.080935 -0.953300 0.440934 9 H 0.001791 -0.030486 -0.046766 0.013317 -0.015219 0.020969 10 H 0.000262 0.000734 0.016256 -0.007767 0.017695 -0.064503 11 H -0.000209 0.002049 0.000549 0.020537 -0.062473 0.438787 12 H 0.001003 -0.001787 0.023053 -0.053796 0.435634 -0.064503 13 H -0.002059 0.017435 -0.077121 0.448036 -0.062491 0.015939 14 C 0.256147 -0.568674 -0.548750 -0.032538 -0.143559 0.084417 15 O 0.004453 -0.004238 -0.041846 0.011153 0.001102 -0.000357 16 O -0.033744 0.022017 -0.016764 0.001056 0.004277 0.000391 17 H 0.022013 -0.090530 -0.003326 -0.003829 -0.000474 0.000081 18 H 0.345979 0.024220 -0.014253 0.001652 -0.000957 0.000237 19 H 0.417544 -0.025422 -0.075969 0.036098 0.030477 -0.000062 20 H 0.320408 0.040002 0.009080 -0.005831 -0.000629 0.000027 7 8 9 10 11 12 1 C -0.356774 -0.195775 0.001791 0.000262 -0.000209 0.001003 2 C -0.101925 -0.517015 -0.030486 0.000734 0.002049 -0.001787 3 C 0.766055 0.590012 -0.046766 0.016256 0.000549 0.023053 4 C -1.022050 0.080935 0.013317 -0.007767 0.020537 -0.053796 5 C 1.079024 -0.953300 -0.015219 0.017695 -0.062473 0.435634 6 C -0.143475 0.440934 0.020969 -0.064503 0.438787 -0.064503 7 C 9.885272 -3.316714 -0.125662 0.428392 -0.058480 0.014056 8 C -3.316714 8.937486 0.500924 -0.038709 0.006901 -0.001126 9 H -0.125662 0.500924 0.498736 -0.004730 -0.000230 0.000064 10 H 0.428392 -0.038709 -0.004730 0.513482 -0.004414 -0.000233 11 H -0.058480 0.006901 -0.000230 -0.004414 0.506370 -0.004393 12 H 0.014056 -0.001126 0.000064 -0.000233 -0.004393 0.514366 13 H -0.009481 0.011581 -0.000251 0.000062 -0.000254 -0.004825 14 C -0.785226 0.521914 0.026544 0.000676 -0.000132 0.000436 15 O -0.008248 -0.070999 -0.000075 0.000024 0.000001 -0.000004 16 O 0.040256 0.025915 0.000503 0.000006 0.000002 -0.000004 17 H -0.012152 -0.017185 0.000150 -0.000002 0.000000 0.000000 18 H -0.000347 0.002473 -0.000009 -0.000000 -0.000000 -0.000002 19 H -0.000815 -0.023716 0.000028 0.000000 -0.000000 0.000039 20 H 0.001723 0.009458 -0.000018 -0.000000 -0.000000 -0.000002 13 14 15 16 17 18 1 C -0.002059 0.256147 0.004453 -0.033744 0.022013 0.345979 2 C 0.017435 -0.568674 -0.004238 0.022017 -0.090530 0.024220 3 C -0.077121 -0.548750 -0.041846 -0.016764 -0.003326 -0.014253 4 C 0.448036 -0.032538 0.011153 0.001056 -0.003829 0.001652 5 C -0.062491 -0.143559 0.001102 0.004277 -0.000474 -0.000957 6 C 0.015939 0.084417 -0.000357 0.000391 0.000081 0.000237 7 C -0.009481 -0.785226 -0.008248 0.040256 -0.012152 -0.000347 8 C 0.011581 0.521914 -0.070999 0.025915 -0.017185 0.002473 9 H -0.000251 0.026544 -0.000075 0.000503 0.000150 -0.000009 10 H 0.000062 0.000676 0.000024 0.000006 -0.000002 -0.000000 11 H -0.000254 -0.000132 0.000001 0.000002 0.000000 -0.000000 12 H -0.004825 0.000436 -0.000004 -0.000004 0.000000 -0.000002 13 H 0.509555 0.001135 0.000011 0.000008 0.000000 0.000057 14 C 0.001135 6.275206 0.571865 0.270196 0.117558 -0.002922 15 O 0.000011 0.571865 7.969999 -0.096701 0.010700 0.000947 16 O 0.000008 0.270196 -0.096701 7.820157 0.257645 0.000764 17 H 0.000000 0.117558 0.010700 0.257645 0.371604 -0.000017 18 H 0.000057 -0.002922 0.000947 0.000764 -0.000017 0.469926 19 H 0.005464 0.011188 -0.000816 -0.000705 0.000021 -0.016498 20 H 0.000098 -0.019319 0.001179 0.001837 -0.000032 -0.021346 19 20 1 C 0.417544 0.320408 2 C -0.025422 0.040002 3 C -0.075969 0.009080 4 C 0.036098 -0.005831 5 C 0.030477 -0.000629 6 C -0.000062 0.000027 7 C -0.000815 0.001723 8 C -0.023716 0.009458 9 H 0.000028 -0.000018 10 H 0.000000 -0.000000 11 H -0.000000 -0.000000 12 H 0.000039 -0.000002 13 H 0.005464 0.000098 14 C 0.011188 -0.019319 15 O -0.000816 0.001179 16 O -0.000705 0.001837 17 H 0.000021 -0.000032 18 H -0.016498 -0.021346 19 H 0.497018 -0.017202 20 H -0.017202 0.469685 Mulliken charges: 1 1 C -0.741130 2 C 0.486354 3 C 1.275608 4 C -0.546176 5 C -0.242907 6 C 0.037313 7 C -0.273427 8 C 0.006007 9 H 0.160419 10 H 0.142769 11 H 0.155390 12 H 0.142024 13 H 0.147099 14 C -0.036162 15 O -0.348150 16 O -0.297111 17 H 0.347776 18 H 0.210094 19 H 0.163329 20 H 0.210882 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.156826 2 C 0.486354 3 C 1.275608 4 C -0.399078 5 C -0.100883 6 C 0.192703 7 C -0.130659 8 C 0.166426 14 C -0.036162 15 O -0.348150 16 O 0.050664 APT charges: 1 1 C -0.416411 2 C 1.133781 3 C -0.837468 4 C 0.342730 5 C -0.391903 6 C 0.431258 7 C -0.397916 8 C 0.340522 9 H 0.095118 10 H 0.090200 11 H 0.091982 12 H 0.088468 13 H 0.103299 14 C 1.482236 15 O -0.991150 16 O -0.903583 17 H 0.409119 18 H 0.135203 19 H 0.057755 20 H 0.136759 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.086694 2 C 1.133781 3 C -0.837468 4 C 0.446029 5 C -0.303435 6 C 0.523240 7 C -0.307716 8 C 0.435640 14 C 1.482236 15 O -0.991150 16 O -0.494464 Electronic spatial extent (au): = 1792.0813 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2750 Y= 1.6685 Z= -2.0555 Tot= 3.4906 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6774 YY= -42.2182 ZZ= -67.2162 XY= -2.0996 XZ= 6.3759 YZ= 2.8339 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.6932 YY= 4.1524 ZZ= -20.8456 XY= -2.0996 XZ= 6.3759 YZ= 2.8339 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.9837 YYY= 1.9994 ZZZ= -4.0323 XYY= -8.2953 XXY= -11.7450 XXZ= -21.9444 XZZ= -5.7644 YZZ= 2.1092 YYZ= -5.2391 XYZ= -10.2548 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1168.9786 YYYY= -468.2454 ZZZZ= -167.9744 XXXY= 38.7498 XXXZ= 69.2898 YYYX= 5.8233 YYYZ= 8.3486 ZZZX= 12.3462 ZZZY= 5.2282 XXYY= -257.8780 XXZZ= -311.0056 YYZZ= -122.2686 XXYZ= 33.4424 YYXZ= 17.0496 ZZXY= -0.9969 N-N= 5.712033357849D+02 E-N=-2.291387749722D+03 KE= 4.967298519537D+02 Exact polarizability: 232.064 -17.686 152.778 -3.961 -1.830 92.959 Approx polarizability: 276.129 -24.516 183.083 -7.198 -4.083 117.102 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 --- -18.7534 -15.9346 -0.0008 -0.0005 0.0004 13.9204 Low frequencies --- 23.9522 54.5394 106.6336 Diagonal vibrational polarizability: 157.1781403 90.6084415 32.2088495 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 -- 23.5151 53.2007 106.5185 Red. masses -- 8.6704 3.8573 1.8183 Frc consts -- 0.0028 0.0064 0.0122 IR Inten -- 3.4358 0.9561 4.7512 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.19 -0.00 -0.00 -0.17 -0.00 -0.00 0.12 2 6 -0.01 0.02 0.07 -0.00 -0.00 -0.08 0.00 -0.00 -0.04 3 6 -0.01 0.01 0.01 0.00 -0.00 -0.06 0.00 -0.00 -0.13 4 6 -0.00 0.00 0.03 0.00 0.00 0.15 0.00 -0.00 -0.12 5 6 -0.00 -0.01 -0.04 0.00 0.00 0.23 0.00 0.00 0.01 6 6 -0.02 -0.01 -0.11 0.00 0.00 0.05 0.00 0.00 0.12 7 6 -0.03 -0.01 -0.11 -0.00 -0.00 -0.18 0.00 0.00 0.06 8 6 -0.02 0.01 -0.06 -0.00 -0.00 -0.21 0.00 -0.00 -0.08 9 1 -0.03 0.01 -0.08 -0.00 -0.01 -0.39 0.00 -0.00 -0.12 10 1 -0.04 -0.01 -0.16 -0.00 -0.00 -0.32 0.01 0.00 0.12 11 1 -0.02 -0.02 -0.15 0.00 0.00 0.10 0.01 0.00 0.25 12 1 0.00 -0.02 -0.03 0.00 0.01 0.42 0.00 0.00 0.04 13 1 0.01 0.00 0.08 0.00 0.00 0.29 -0.00 -0.00 -0.20 14 6 -0.01 0.02 0.02 0.00 0.01 0.04 -0.00 0.00 -0.01 15 8 -0.34 0.29 -0.01 0.06 0.11 0.09 0.01 0.02 -0.00 16 8 0.39 -0.32 -0.01 -0.06 -0.10 0.10 -0.02 -0.01 -0.00 17 1 0.37 -0.31 -0.07 -0.06 -0.09 0.20 -0.02 -0.01 0.02 18 1 -0.00 -0.05 0.20 0.08 0.10 -0.12 0.41 0.02 0.45 19 1 0.01 0.02 0.26 -0.00 -0.01 -0.34 0.00 -0.01 -0.22 20 1 0.01 0.11 0.19 -0.09 -0.11 -0.11 -0.42 -0.01 0.44 4 5 6 A A A Frequencies -- 125.2783 146.4244 236.1393 Red. masses -- 1.4672 5.2490 5.1924 Frc consts -- 0.0136 0.0663 0.1706 IR Inten -- 1.4168 1.2056 13.0388 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.08 -0.08 0.12 -0.04 0.02 0.03 0.13 2 6 -0.01 0.01 -0.02 -0.04 0.14 0.00 -0.01 0.00 -0.15 3 6 -0.01 0.01 -0.08 -0.05 0.13 0.01 -0.01 -0.00 0.08 4 6 -0.00 0.00 -0.07 0.02 0.05 0.01 -0.01 -0.00 0.16 5 6 -0.00 -0.01 0.01 -0.02 -0.08 0.01 -0.01 -0.00 -0.00 6 6 -0.01 -0.01 0.09 -0.14 -0.11 -0.01 -0.01 0.00 -0.13 7 6 -0.02 -0.00 0.02 -0.21 -0.03 0.00 -0.00 0.00 0.07 8 6 -0.01 0.01 -0.08 -0.17 0.10 0.02 -0.00 0.00 0.14 9 1 -0.02 0.01 -0.12 -0.23 0.16 0.03 -0.00 -0.00 0.22 10 1 -0.02 -0.00 0.06 -0.31 -0.05 -0.00 -0.00 0.00 0.09 11 1 -0.01 -0.01 0.19 -0.16 -0.20 -0.02 -0.01 0.00 -0.34 12 1 0.00 -0.01 0.03 0.05 -0.16 0.01 -0.01 0.00 -0.06 13 1 0.00 0.00 -0.11 0.10 0.07 0.01 -0.01 -0.00 0.23 14 6 0.01 0.00 -0.01 0.11 -0.00 0.01 0.01 0.01 -0.21 15 8 0.05 0.01 0.02 0.25 -0.16 0.00 0.21 0.18 -0.08 16 8 -0.02 -0.04 0.02 0.21 -0.07 -0.00 -0.19 -0.20 -0.06 17 1 0.00 -0.05 0.06 0.38 -0.26 -0.03 -0.16 -0.19 0.21 18 1 -0.42 -0.17 -0.22 0.06 0.17 0.06 0.16 -0.17 0.27 19 1 0.00 0.02 0.59 -0.09 0.13 -0.22 0.05 0.00 0.25 20 1 0.43 0.21 -0.22 -0.23 0.03 0.06 -0.09 0.28 0.26 7 8 9 A A A Frequencies -- 287.9204 342.8032 380.9980 Red. masses -- 3.1026 5.2170 2.5965 Frc consts -- 0.1515 0.3612 0.2221 IR Inten -- 1.2962 16.0502 0.0575 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.14 -0.02 -0.16 -0.10 0.01 -0.00 -0.00 0.01 2 6 -0.03 0.01 0.01 0.03 -0.02 0.00 0.00 -0.00 -0.02 3 6 -0.07 -0.10 -0.00 -0.04 -0.17 0.00 -0.00 -0.00 -0.00 4 6 -0.14 -0.05 -0.01 -0.17 -0.10 0.01 -0.00 -0.00 -0.18 5 6 -0.12 0.06 0.00 -0.14 0.02 -0.01 0.00 0.00 0.20 6 6 -0.05 0.09 0.00 -0.05 0.05 0.00 -0.00 0.00 -0.01 7 6 0.01 0.01 -0.00 0.03 -0.06 0.01 -0.00 -0.00 -0.19 8 6 -0.02 -0.09 -0.00 -0.00 -0.18 -0.01 0.00 -0.00 0.19 9 1 0.02 -0.14 -0.00 0.04 -0.23 -0.01 0.01 0.00 0.54 10 1 0.10 0.04 -0.01 0.15 -0.03 0.02 -0.00 -0.00 -0.36 11 1 -0.03 0.15 0.01 -0.03 0.14 0.00 -0.00 0.00 -0.03 12 1 -0.18 0.12 0.01 -0.20 0.08 -0.01 0.00 0.01 0.37 13 1 -0.20 -0.07 -0.01 -0.30 -0.14 0.03 -0.01 -0.01 -0.53 14 6 -0.03 0.03 0.01 0.11 0.09 -0.01 0.00 0.00 -0.01 15 8 0.03 -0.07 0.01 0.19 0.20 0.05 0.01 0.01 -0.00 16 8 0.04 -0.03 0.00 0.17 0.17 -0.05 -0.00 -0.00 -0.00 17 1 0.15 -0.15 -0.01 0.14 0.18 -0.21 -0.01 0.01 0.00 18 1 0.34 0.34 -0.00 -0.20 -0.25 0.00 -0.00 -0.07 0.02 19 1 0.47 -0.05 -0.06 -0.33 0.07 0.02 -0.01 0.00 0.09 20 1 0.29 0.29 -0.00 -0.18 -0.24 0.00 -0.01 0.06 0.02 10 11 12 A A A Frequencies -- 420.8294 448.5816 575.8323 Red. masses -- 3.4536 4.1541 1.3031 Frc consts -- 0.3604 0.4925 0.2546 IR Inten -- 2.3133 0.1321 113.4174 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.18 0.23 -0.01 -0.03 0.08 0.00 2 6 0.00 -0.00 0.10 -0.12 0.17 0.01 0.01 0.05 0.02 3 6 0.00 0.00 0.29 -0.10 -0.05 0.01 -0.01 -0.01 -0.01 4 6 -0.00 0.00 -0.04 0.01 -0.15 0.00 -0.01 -0.02 -0.00 5 6 -0.00 -0.00 -0.16 0.05 -0.08 -0.00 -0.01 0.00 0.00 6 6 0.00 0.00 0.22 0.20 -0.03 0.00 0.00 0.01 -0.00 7 6 -0.00 -0.00 -0.17 0.16 0.00 -0.00 0.01 -0.01 0.00 8 6 -0.00 0.00 -0.03 0.10 -0.06 0.00 0.00 -0.03 -0.00 9 1 -0.00 0.00 -0.17 0.20 -0.17 0.00 0.01 -0.04 0.00 10 1 -0.01 -0.00 -0.40 0.14 -0.00 -0.01 0.03 -0.01 0.02 11 1 0.00 0.01 0.59 0.22 0.00 0.01 0.01 0.02 -0.01 12 1 -0.01 -0.01 -0.40 -0.04 0.02 -0.00 -0.02 0.01 0.01 13 1 -0.00 0.00 -0.23 0.03 -0.15 0.00 -0.03 -0.02 0.00 14 6 0.01 0.00 -0.07 -0.11 0.11 -0.00 0.06 -0.01 -0.01 15 8 0.05 0.05 -0.03 -0.00 -0.06 -0.01 -0.01 -0.03 -0.04 16 8 -0.05 -0.05 -0.03 -0.02 -0.03 0.01 0.03 -0.07 0.02 17 1 -0.05 -0.03 0.06 0.34 -0.42 0.05 -0.66 0.71 0.13 18 1 0.03 0.08 -0.00 -0.19 0.20 -0.01 -0.03 0.10 -0.01 19 1 0.01 -0.01 -0.08 -0.21 0.26 -0.02 -0.04 0.09 -0.03 20 1 -0.02 -0.08 -0.00 -0.19 0.18 -0.01 -0.02 0.04 -0.02 13 14 15 A A A Frequencies -- 598.6579 616.5462 620.5205 Red. masses -- 3.2231 6.1488 2.7978 Frc consts -- 0.6806 1.3771 0.6347 IR Inten -- 153.7582 7.1464 15.7518 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 -0.00 -0.04 -0.01 0.01 -0.03 0.04 2 6 -0.17 -0.09 -0.06 -0.02 -0.01 -0.07 -0.03 -0.02 0.28 3 6 -0.11 0.06 0.01 -0.05 -0.13 -0.00 -0.02 -0.00 0.03 4 6 -0.03 -0.02 0.02 0.16 -0.25 0.03 0.01 -0.03 -0.10 5 6 -0.03 -0.09 -0.01 0.31 0.14 -0.03 0.03 -0.00 0.12 6 6 0.12 -0.06 0.01 0.05 0.14 0.02 0.03 0.00 -0.08 7 6 0.04 0.06 -0.01 -0.18 0.30 -0.03 -0.02 0.05 0.10 8 6 0.04 0.14 0.01 -0.27 -0.10 0.03 -0.03 0.02 -0.09 9 1 0.09 0.09 0.00 -0.15 -0.23 0.05 -0.01 -0.00 -0.22 10 1 -0.11 0.02 -0.03 -0.05 0.33 -0.04 -0.04 0.05 0.10 11 1 0.13 -0.04 0.04 -0.06 -0.24 0.10 0.01 -0.04 -0.39 12 1 -0.08 -0.04 -0.03 0.20 0.26 -0.03 0.01 0.02 0.08 13 1 0.13 0.01 0.02 -0.00 -0.29 0.08 0.02 -0.03 -0.34 14 6 -0.10 -0.11 0.02 -0.03 -0.02 0.02 -0.01 -0.00 -0.06 15 8 0.07 0.05 0.15 0.01 -0.01 0.04 0.06 0.06 -0.02 16 8 0.08 0.02 -0.11 0.03 0.01 -0.01 -0.04 -0.04 -0.07 17 1 -0.31 0.37 -0.55 -0.09 0.11 -0.13 -0.02 -0.06 -0.01 18 1 0.10 0.09 0.03 0.03 -0.14 0.03 -0.11 0.42 -0.14 19 1 0.24 -0.24 0.05 0.00 -0.04 0.07 0.06 -0.07 -0.27 20 1 0.04 0.24 0.01 -0.04 0.07 0.03 0.15 -0.42 -0.12 16 17 18 A A A Frequencies -- 649.6378 730.8956 779.5797 Red. masses -- 1.5763 4.6144 6.1000 Frc consts -- 0.3920 1.4524 2.1842 IR Inten -- 67.6878 12.5875 94.8976 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.07 -0.14 -0.00 0.10 -0.20 0.01 2 6 -0.01 -0.01 0.11 0.00 -0.00 -0.02 0.01 0.01 -0.01 3 6 -0.01 0.00 -0.13 -0.10 0.03 -0.00 0.02 -0.00 -0.01 4 6 -0.00 -0.00 0.03 -0.12 -0.16 0.01 0.01 0.05 0.01 5 6 -0.00 -0.01 -0.08 -0.12 -0.15 0.00 0.01 0.00 -0.00 6 6 0.01 -0.00 0.01 0.17 -0.05 0.00 -0.00 -0.01 0.01 7 6 -0.00 0.01 -0.08 -0.02 0.20 -0.00 0.01 -0.01 -0.00 8 6 0.00 0.01 0.04 -0.02 0.19 0.00 0.01 0.03 0.01 9 1 0.01 0.02 0.53 0.07 0.10 -0.02 -0.04 0.08 -0.02 10 1 -0.01 0.01 0.25 -0.26 0.14 -0.02 -0.01 -0.02 -0.06 11 1 0.01 0.00 0.46 0.17 -0.05 -0.01 0.00 -0.00 -0.03 12 1 -0.00 0.00 0.25 -0.30 0.03 -0.01 0.04 -0.03 -0.06 13 1 0.01 0.00 0.47 -0.00 -0.14 0.00 0.02 0.06 -0.02 14 6 -0.00 0.00 -0.03 0.18 0.07 -0.03 -0.39 0.44 -0.01 15 8 0.02 0.02 -0.01 -0.04 -0.01 -0.16 0.10 -0.11 -0.02 16 8 -0.02 -0.02 -0.02 0.01 0.04 0.15 0.10 -0.10 0.02 17 1 0.00 -0.03 0.02 0.12 0.00 0.58 -0.26 0.29 0.07 18 1 -0.06 0.18 -0.06 0.06 -0.22 0.00 -0.02 -0.41 -0.04 19 1 0.02 -0.02 -0.14 0.07 -0.14 0.03 -0.14 0.02 0.00 20 1 0.07 -0.19 -0.05 0.03 -0.12 0.03 -0.02 -0.42 0.05 19 20 21 A A A Frequencies -- 800.6832 827.9829 882.5955 Red. masses -- 1.8382 1.3021 2.5086 Frc consts -- 0.6943 0.5260 1.1514 IR Inten -- 44.2193 0.0869 32.7339 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.03 -0.00 -0.00 -0.01 0.08 0.07 0.00 2 6 0.00 0.00 -0.03 -0.00 -0.00 -0.01 0.18 0.10 -0.00 3 6 0.00 0.00 0.19 -0.00 -0.00 0.01 0.10 -0.02 -0.00 4 6 -0.00 -0.00 -0.12 0.00 0.00 0.10 -0.05 -0.08 0.00 5 6 0.00 -0.00 0.01 0.00 0.00 0.05 -0.09 -0.06 0.00 6 6 -0.00 -0.00 -0.11 -0.00 0.00 -0.00 0.03 -0.00 -0.00 7 6 0.00 0.00 0.02 -0.00 -0.00 -0.05 -0.03 0.08 -0.00 8 6 -0.00 -0.00 -0.11 -0.00 -0.00 -0.11 -0.00 0.07 -0.00 9 1 -0.00 0.00 0.09 0.00 0.01 0.54 -0.03 0.11 0.01 10 1 0.01 0.01 0.56 0.01 0.01 0.48 -0.12 0.06 0.01 11 1 0.00 0.00 0.34 -0.00 0.00 0.01 0.03 0.02 0.00 12 1 0.01 0.01 0.62 -0.00 -0.00 -0.44 -0.17 0.02 -0.01 13 1 0.00 0.00 0.17 -0.00 -0.00 -0.52 -0.16 -0.11 -0.01 14 6 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.04 -0.07 0.04 15 8 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.09 16 8 0.01 0.00 0.01 0.00 0.00 0.01 -0.05 -0.04 -0.10 17 1 -0.01 0.01 -0.01 0.00 0.00 -0.00 -0.06 -0.06 -0.30 18 1 0.06 -0.17 0.05 0.01 0.00 0.00 -0.08 -0.33 -0.05 19 1 -0.01 0.01 0.10 0.00 -0.00 0.01 -0.38 0.52 -0.02 20 1 -0.07 0.14 0.04 -0.01 0.00 -0.00 -0.07 -0.36 0.06 22 23 24 A A A Frequencies -- 985.8945 1007.2232 1007.7998 Red. masses -- 1.3577 1.4932 4.3025 Frc consts -- 0.7775 0.8925 2.5747 IR Inten -- 2.0546 5.7303 23.8921 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.04 0.01 -0.00 -0.02 0.05 -0.01 0.00 2 6 0.00 0.00 0.04 0.00 0.01 0.03 0.01 0.03 -0.00 3 6 0.00 -0.00 0.03 -0.01 0.00 -0.01 -0.04 0.02 0.00 4 6 -0.00 -0.00 -0.09 -0.01 0.05 -0.08 -0.05 0.30 0.04 5 6 0.00 0.00 0.03 -0.01 -0.01 0.10 -0.05 -0.05 -0.05 6 6 0.00 0.00 0.09 0.05 -0.01 0.00 0.27 -0.08 -0.00 7 6 0.00 -0.00 0.03 -0.00 0.01 -0.10 -0.01 0.06 0.05 8 6 -0.00 0.00 -0.10 -0.04 -0.04 0.08 -0.21 -0.24 -0.04 9 1 0.00 0.01 0.55 -0.02 -0.07 -0.40 -0.10 -0.37 0.21 10 1 -0.01 -0.00 -0.24 0.01 0.02 0.55 0.02 0.06 -0.29 11 1 -0.01 -0.01 -0.46 0.05 -0.01 -0.00 0.29 -0.07 -0.00 12 1 -0.00 0.00 -0.21 -0.01 -0.02 -0.55 -0.03 -0.06 0.29 13 1 0.00 0.00 0.53 0.03 0.07 0.39 0.12 0.36 -0.22 14 6 -0.00 0.00 -0.00 0.01 0.00 0.00 0.03 -0.02 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 8 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.02 17 1 -0.00 0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.01 -0.01 18 1 0.07 -0.14 0.04 0.03 -0.09 0.02 -0.01 -0.12 -0.02 19 1 -0.00 0.00 0.10 -0.01 0.02 0.05 -0.09 0.12 -0.00 20 1 -0.07 0.14 0.03 -0.03 0.05 0.02 -0.00 -0.14 0.02 25 26 27 A A A Frequencies -- 1021.3562 1033.5003 1044.5255 Red. masses -- 1.8753 2.5328 1.4368 Frc consts -- 1.1526 1.5940 0.9236 IR Inten -- 21.0229 0.7766 2.5871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.16 -0.03 0.01 0.00 -0.00 0.00 0.01 2 6 0.00 0.00 0.19 0.02 -0.02 -0.00 0.00 -0.00 -0.01 3 6 -0.00 -0.00 -0.08 0.03 -0.01 0.00 0.00 -0.00 -0.00 4 6 0.00 -0.01 0.06 0.07 0.03 -0.00 0.00 0.00 -0.03 5 6 -0.00 -0.00 -0.02 -0.08 -0.20 0.00 0.00 -0.00 0.10 6 6 -0.01 0.00 -0.03 -0.16 0.05 0.00 -0.00 -0.00 -0.14 7 6 0.00 -0.00 0.02 0.04 0.21 -0.00 0.00 0.00 0.09 8 6 0.01 0.01 0.01 0.04 -0.06 -0.00 -0.00 -0.00 -0.02 9 1 0.00 0.01 -0.11 0.24 -0.27 0.01 0.00 -0.00 0.13 10 1 -0.00 -0.00 -0.06 0.40 0.32 -0.01 -0.00 -0.00 -0.46 11 1 -0.01 0.00 0.14 -0.18 0.06 -0.01 0.01 0.01 0.70 12 1 0.00 0.00 0.10 0.16 -0.49 0.01 -0.00 -0.01 -0.47 13 1 -0.00 -0.01 -0.25 0.38 0.10 0.00 0.00 0.00 0.14 14 6 0.01 0.01 0.00 -0.01 0.02 0.00 -0.00 -0.00 -0.00 15 8 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 8 -0.01 -0.01 -0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 -0.01 -0.00 0.09 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 1 0.28 -0.46 0.16 0.00 0.08 0.02 -0.01 0.01 -0.00 19 1 0.01 -0.01 0.42 0.05 -0.07 -0.00 0.00 -0.00 -0.02 20 1 -0.27 0.48 0.12 0.01 0.07 -0.02 0.01 -0.01 -0.00 28 29 30 A A A Frequencies -- 1072.1922 1111.7672 1148.0174 Red. masses -- 2.7434 2.0377 2.3822 Frc consts -- 1.8582 1.4840 1.8498 IR Inten -- 26.3512 101.8015 364.9185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.06 -0.00 -0.04 -0.08 0.01 0.02 0.05 -0.02 2 6 0.14 -0.15 0.00 0.04 0.10 -0.02 -0.02 -0.06 0.04 3 6 0.20 -0.08 -0.00 0.03 0.10 0.00 0.05 0.02 -0.02 4 6 -0.04 0.03 0.00 0.06 -0.10 0.00 0.04 -0.03 -0.00 5 6 -0.07 -0.01 0.00 -0.06 -0.04 0.00 -0.03 -0.04 0.00 6 6 0.09 -0.04 -0.00 0.03 0.10 -0.00 0.03 0.06 -0.00 7 6 -0.06 0.07 -0.00 0.02 -0.08 0.00 0.01 -0.03 -0.00 8 6 -0.02 0.02 0.00 -0.09 -0.04 -0.00 -0.07 -0.00 0.01 9 1 -0.15 0.16 -0.01 -0.31 0.18 0.02 -0.29 0.21 -0.03 10 1 -0.27 0.02 0.01 0.22 -0.04 -0.00 0.13 -0.01 0.01 11 1 0.07 -0.10 -0.00 0.16 0.52 -0.01 0.13 0.41 -0.00 12 1 -0.17 0.09 0.00 -0.26 0.15 0.00 -0.07 -0.00 0.00 13 1 -0.25 -0.03 0.00 0.38 -0.03 -0.00 0.19 0.01 -0.00 14 6 -0.06 0.07 -0.00 0.03 0.04 0.05 -0.09 -0.09 -0.11 15 8 0.01 -0.02 0.00 -0.02 -0.02 0.04 0.03 0.03 -0.09 16 8 0.01 -0.01 0.00 -0.02 -0.02 -0.08 0.03 0.03 0.20 17 1 0.02 -0.03 -0.02 -0.00 -0.01 0.13 -0.03 -0.03 -0.67 18 1 0.09 0.48 0.12 0.04 0.11 0.04 -0.01 -0.08 -0.02 19 1 0.19 -0.27 0.00 0.21 -0.32 -0.02 -0.12 0.19 0.06 20 1 0.10 0.47 -0.13 0.07 0.08 -0.05 -0.09 -0.03 0.05 31 32 33 A A A Frequencies -- 1196.9519 1217.9339 1221.6449 Red. masses -- 1.1646 1.7436 1.1585 Frc consts -- 0.9830 1.5238 1.0187 IR Inten -- 32.6805 54.5847 84.2810 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.03 -0.11 -0.00 0.01 -0.00 0.00 2 6 -0.01 -0.05 -0.01 0.04 0.20 0.01 -0.03 -0.01 -0.00 3 6 -0.02 -0.04 0.00 0.02 0.04 -0.00 0.02 0.00 0.00 4 6 0.01 0.01 0.00 -0.06 -0.00 0.00 -0.05 0.00 0.00 5 6 0.03 -0.03 -0.00 0.03 -0.01 -0.00 0.04 -0.03 -0.00 6 6 0.02 0.06 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 7 6 -0.04 -0.01 0.00 -0.01 0.01 0.00 0.05 0.00 -0.00 8 6 0.00 0.01 -0.00 0.02 -0.02 0.00 -0.06 0.03 0.00 9 1 0.08 -0.06 0.00 0.18 -0.19 -0.00 -0.37 0.35 -0.00 10 1 -0.47 -0.12 0.01 -0.15 -0.03 0.00 0.51 0.12 -0.01 11 1 0.19 0.64 -0.01 0.01 0.04 -0.00 0.01 -0.02 0.00 12 1 0.33 -0.36 0.00 0.25 -0.24 0.00 0.31 -0.32 -0.00 13 1 -0.10 -0.01 0.00 -0.44 -0.09 0.01 -0.47 -0.10 0.00 14 6 0.01 0.01 0.01 0.00 -0.01 -0.00 0.01 -0.00 0.00 15 8 -0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.00 -0.00 0.01 16 8 0.01 0.00 -0.03 -0.03 -0.02 0.05 0.01 0.01 -0.02 17 1 0.02 0.02 0.19 -0.07 -0.06 -0.55 0.02 0.02 0.17 18 1 -0.02 -0.01 -0.01 0.11 0.09 0.07 -0.02 0.02 -0.02 19 1 -0.05 0.08 -0.01 0.20 -0.34 0.03 -0.02 0.02 -0.01 20 1 -0.01 -0.01 0.01 0.09 0.09 -0.07 -0.01 0.02 0.02 34 35 36 A A A Frequencies -- 1339.7016 1360.2296 1382.6756 Red. masses -- 1.7043 1.4084 2.1136 Frc consts -- 1.8022 1.5353 2.3807 IR Inten -- 258.6724 184.6465 356.8372 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 -0.00 -0.05 0.07 -0.00 -0.02 0.01 -0.00 2 6 -0.05 0.00 0.00 0.03 -0.06 0.00 -0.06 0.14 -0.00 3 6 0.12 0.14 -0.00 -0.02 0.13 -0.00 0.09 -0.08 -0.00 4 6 0.01 -0.03 -0.00 -0.01 -0.02 0.00 -0.04 0.01 -0.00 5 6 0.01 -0.05 0.00 0.03 -0.02 -0.00 -0.01 -0.01 0.00 6 6 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.05 -0.00 7 6 -0.04 -0.00 0.00 -0.03 -0.02 0.00 0.00 0.03 -0.00 8 6 -0.00 -0.05 0.00 -0.02 -0.01 0.00 0.05 -0.05 0.00 9 1 0.24 -0.31 -0.00 0.21 -0.24 -0.00 -0.24 0.26 -0.01 10 1 0.02 0.01 -0.00 0.19 0.03 -0.00 -0.31 -0.05 0.00 11 1 0.01 0.07 -0.00 0.03 0.08 -0.00 -0.07 -0.23 0.00 12 1 -0.20 0.17 0.00 -0.06 0.07 0.00 0.05 -0.07 0.00 13 1 -0.39 -0.13 0.01 -0.24 -0.08 0.00 0.22 0.08 0.00 14 6 -0.07 -0.06 -0.05 -0.04 -0.02 -0.03 -0.11 -0.14 -0.11 15 8 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.03 16 8 0.03 0.03 0.00 0.02 0.01 0.00 0.05 0.05 0.02 17 1 0.05 0.05 0.34 0.03 0.02 0.15 0.07 0.09 0.52 18 1 -0.26 0.23 -0.27 0.39 -0.26 0.37 0.10 -0.22 0.12 19 1 -0.10 0.10 0.01 0.01 0.02 -0.00 0.22 -0.23 0.04 20 1 -0.28 0.23 0.26 0.40 -0.27 -0.36 0.07 -0.27 -0.11 37 38 39 A A A Frequencies -- 1395.5817 1431.2108 1437.7238 Red. masses -- 3.7323 1.0493 1.8754 Frc consts -- 4.2829 1.2664 2.2840 IR Inten -- 126.2839 26.1506 137.6210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.00 -0.01 -0.05 -0.01 -0.11 0.01 2 6 -0.04 0.10 -0.00 0.02 -0.00 -0.03 0.15 0.03 0.01 3 6 0.02 -0.17 0.00 -0.01 0.00 0.00 -0.11 -0.01 -0.00 4 6 0.23 0.05 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 5 6 -0.12 0.10 0.00 0.00 0.00 -0.00 -0.02 0.06 0.00 6 6 -0.07 -0.23 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 7 6 0.15 0.05 -0.00 -0.00 -0.00 -0.00 0.03 -0.03 -0.00 8 6 -0.15 0.13 0.00 -0.00 0.01 0.00 -0.03 0.04 0.00 9 1 0.21 -0.25 -0.00 0.01 -0.01 0.00 0.06 -0.06 -0.00 10 1 0.09 0.03 -0.00 0.02 0.00 -0.00 0.08 -0.02 -0.00 11 1 0.15 0.52 -0.01 0.00 -0.00 0.01 -0.00 -0.07 0.00 12 1 -0.20 0.18 -0.00 0.02 -0.01 -0.00 0.20 -0.17 0.00 13 1 -0.41 -0.11 0.01 0.03 0.01 0.03 0.29 0.05 -0.01 14 6 -0.03 -0.06 -0.04 -0.00 0.00 0.00 -0.09 -0.07 -0.07 15 8 0.00 0.01 0.01 -0.00 -0.00 0.00 0.01 0.00 0.02 16 8 0.02 0.02 0.01 0.00 0.00 -0.00 0.03 0.02 0.02 17 1 0.02 0.03 0.17 0.01 -0.00 0.02 0.04 0.03 0.23 18 1 0.06 -0.07 0.06 0.20 0.49 0.04 0.15 0.37 0.04 19 1 0.10 -0.13 0.02 -0.03 0.03 0.70 -0.41 0.30 -0.09 20 1 0.05 -0.10 -0.06 -0.19 -0.43 0.06 0.19 0.47 -0.07 40 41 42 A A A Frequencies -- 1477.3992 1482.7370 1556.9795 Red. masses -- 2.0853 1.6977 2.6697 Frc consts -- 2.6818 2.1991 3.8131 IR Inten -- 107.0012 11.3124 119.7138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.07 -0.00 -0.01 0.05 0.00 0.02 -0.05 0.00 2 6 0.05 -0.06 0.00 0.08 0.02 0.00 -0.21 0.03 -0.00 3 6 0.03 0.12 -0.00 -0.00 -0.07 -0.00 0.21 -0.06 0.00 4 6 -0.01 -0.11 0.00 -0.10 0.01 0.00 -0.01 -0.05 0.00 5 6 -0.12 0.14 0.00 0.06 0.02 -0.00 -0.10 0.08 0.00 6 6 0.03 -0.01 -0.00 0.03 -0.04 -0.00 0.08 0.02 -0.00 7 6 0.11 -0.01 -0.00 -0.13 -0.05 0.00 -0.11 -0.06 0.00 8 6 -0.11 -0.00 0.00 0.01 0.09 -0.00 -0.02 0.07 -0.00 9 1 0.10 -0.24 0.00 0.29 -0.19 -0.00 0.28 -0.23 0.00 10 1 -0.19 -0.11 0.00 0.54 0.12 -0.01 0.30 0.04 -0.00 11 1 -0.05 -0.30 0.00 0.12 0.22 -0.00 0.05 -0.13 0.00 12 1 0.41 -0.44 -0.00 0.07 0.02 -0.00 0.22 -0.26 -0.00 13 1 0.17 -0.08 -0.00 0.26 0.10 -0.00 0.30 0.02 -0.00 14 6 -0.02 0.01 -0.01 -0.03 -0.02 -0.03 0.05 0.03 0.05 15 8 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 16 8 0.00 -0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 17 1 0.01 -0.00 0.01 0.01 0.01 0.07 -0.02 -0.00 -0.07 18 1 -0.22 -0.17 -0.13 -0.24 -0.13 -0.15 0.26 0.08 0.18 19 1 0.28 -0.21 -0.00 0.31 -0.29 -0.01 -0.32 0.29 0.00 20 1 -0.22 -0.15 0.13 -0.23 -0.09 0.14 0.26 0.06 -0.17 43 44 45 A A A Frequencies -- 1581.6104 1633.7371 1772.6413 Red. masses -- 3.3499 4.9274 11.3354 Frc consts -- 4.9371 7.7487 20.9860 IR Inten -- 1.6634 523.9739 476.1297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 2 6 0.04 0.01 0.00 -0.04 -0.01 -0.00 0.05 0.03 -0.01 3 6 -0.07 -0.11 0.00 0.16 -0.04 -0.00 -0.02 -0.00 0.00 4 6 0.15 0.08 -0.00 -0.27 0.02 0.00 0.01 0.00 0.00 5 6 -0.06 -0.15 0.00 0.25 -0.13 -0.00 -0.01 0.00 -0.00 6 6 0.08 0.29 -0.00 -0.12 0.04 0.00 0.00 -0.00 0.00 7 6 -0.00 -0.15 0.00 0.28 -0.03 -0.00 -0.01 0.00 0.00 8 6 -0.09 0.14 -0.00 -0.25 0.13 0.00 0.01 -0.01 -0.00 9 1 0.26 -0.22 0.00 0.21 -0.36 0.00 -0.01 0.02 0.02 10 1 0.04 -0.17 0.00 -0.30 -0.19 0.01 0.00 0.00 -0.00 11 1 -0.19 -0.62 0.01 -0.14 0.04 0.00 0.00 0.00 0.00 12 1 -0.16 -0.08 0.00 -0.14 0.31 -0.00 -0.00 0.00 -0.00 13 1 -0.39 -0.05 0.01 0.36 0.18 -0.01 -0.01 0.00 -0.00 14 6 -0.01 -0.01 -0.01 0.02 0.01 0.03 -0.29 -0.27 0.65 15 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.18 0.16 -0.44 16 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.07 17 1 0.00 0.00 0.01 -0.01 -0.00 -0.02 0.04 0.04 0.38 18 1 -0.07 -0.03 -0.04 0.07 0.05 0.06 -0.02 0.01 0.00 19 1 0.10 -0.10 -0.00 -0.08 0.08 -0.00 0.06 -0.06 0.02 20 1 -0.07 -0.02 0.04 0.07 0.04 -0.06 -0.02 -0.00 0.00 46 47 48 A A A Frequencies -- 3014.3563 3050.5006 3178.2052 Red. masses -- 1.0437 1.0937 1.0970 Frc consts -- 5.5874 5.9961 6.5286 IR Inten -- 54.2557 4.1919 9.3858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.01 0.01 -0.00 -0.09 -0.07 -0.05 0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 10 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 12 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.02 -0.00 13 1 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.04 -0.16 0.00 14 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 17 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 1 0.35 -0.07 -0.49 -0.48 0.10 0.60 0.09 -0.03 -0.14 19 1 -0.19 -0.18 -0.00 0.03 0.02 -0.02 0.67 0.68 -0.01 20 1 0.43 -0.07 0.61 0.38 -0.07 0.49 0.08 -0.02 0.14 49 50 51 A A A Frequencies -- 3192.5411 3203.5838 3209.7665 Red. masses -- 1.0897 1.0896 1.0926 Frc consts -- 6.5436 6.5883 6.6324 IR Inten -- 0.4454 0.3539 1.1028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 5 6 0.02 0.02 -0.00 0.01 0.01 -0.00 -0.06 -0.05 0.00 6 6 -0.07 0.02 0.00 -0.02 0.00 0.00 -0.02 0.01 0.00 7 6 0.01 -0.02 0.00 -0.01 0.04 -0.00 0.01 -0.01 0.00 8 6 0.01 0.01 -0.00 -0.05 -0.05 0.00 -0.02 -0.01 0.00 9 1 -0.10 -0.10 0.00 0.59 0.57 -0.01 0.17 0.16 -0.00 10 1 -0.08 0.30 -0.00 0.12 -0.47 0.00 -0.04 0.16 -0.00 11 1 0.85 -0.25 -0.01 0.22 -0.06 -0.00 0.27 -0.08 -0.00 12 1 -0.22 -0.20 0.00 -0.14 -0.13 0.00 0.64 0.60 -0.01 13 1 -0.01 0.04 -0.00 -0.01 0.03 -0.00 0.05 -0.21 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 16 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 19 1 0.02 0.02 -0.00 0.01 0.01 -0.00 -0.05 -0.05 0.00 20 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 52 53 54 A A A Frequencies -- 3216.7047 3232.6027 3691.8491 Red. masses -- 1.0970 1.0930 1.0644 Frc consts -- 6.6875 6.7297 8.5476 IR Inten -- 1.2331 0.5511 250.4824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 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 -0.01 0.00 0.02 -0.08 0.00 -0.00 -0.00 0.00 5 6 0.01 0.01 -0.00 -0.02 -0.01 0.00 0.00 -0.00 0.00 6 6 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 6 0.02 -0.07 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 -0.03 -0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 9 1 0.36 0.34 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 10 1 -0.20 0.77 -0.01 0.01 -0.03 0.00 0.00 -0.00 0.00 11 1 -0.25 0.07 0.00 0.04 -0.01 -0.00 0.00 0.00 0.00 12 1 -0.13 -0.12 0.00 0.18 0.16 -0.00 0.00 0.00 -0.00 13 1 -0.02 0.09 -0.00 -0.22 0.93 -0.01 -0.00 0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.04 0.01 17 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.73 0.67 -0.09 18 1 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.00 -0.00 -0.00 19 1 0.01 0.01 -0.00 0.11 0.10 -0.00 0.00 0.00 0.00 20 1 0.00 -0.00 0.00 0.01 -0.00 0.02 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 149.06025 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 824.660365 2367.392325 2880.547580 X 0.999846 -0.016801 0.005051 Y 0.016766 0.999836 0.006797 Z -0.005164 -0.006712 0.999964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10503 0.03659 0.03007 Rotational constants (GHZ): 2.18847 0.76233 0.62653 Zero-point vibrational energy 416098.8 (Joules/Mol) 99.45000 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.83 76.54 153.26 180.25 210.67 (Kelvin) 339.75 414.25 493.22 548.17 605.48 645.41 828.49 861.34 887.07 892.79 934.68 1051.60 1121.64 1152.00 1191.28 1269.86 1418.48 1449.17 1450.00 1469.50 1486.98 1502.84 1542.65 1599.59 1651.74 1722.15 1752.34 1757.67 1927.53 1957.07 1989.36 2007.93 2059.19 2068.56 2125.65 2133.33 2240.15 2275.58 2350.58 2550.44 4336.99 4388.99 4572.73 4593.35 4609.24 4618.14 4628.12 4650.99 5311.75 Zero-point correction= 0.158484 (Hartree/Particle) Thermal correction to Energy= 0.168847 Thermal correction to Enthalpy= 0.169791 Thermal correction to Gibbs Free Energy= 0.121082 Sum of electronic and zero-point Energies= -498.620423 Sum of electronic and thermal Energies= -498.610059 Sum of electronic and thermal Enthalpies= -498.609115 Sum of electronic and thermal Free Energies= -498.657824 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.953 37.919 102.517 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 30.110 Vibrational 104.176 31.957 31.500 Vibration 1 0.593 1.985 6.313 Vibration 2 0.596 1.976 4.695 Vibration 3 0.605 1.944 3.331 Vibration 4 0.610 1.928 3.017 Vibration 5 0.617 1.907 2.718 Vibration 6 0.655 1.785 1.832 Vibration 7 0.685 1.696 1.486 Vibration 8 0.722 1.590 1.199 Vibration 9 0.751 1.511 1.035 Vibration 10 0.783 1.425 0.889 Vibration 11 0.808 1.364 0.800 Vibration 12 0.932 1.084 0.493 Vibration 13 0.957 1.035 0.452 Vibration 14 0.976 0.997 0.422 Vibration 15 0.981 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.202339D-55 -55.693920 -128.239991 Total V=0 0.159749D+18 17.203437 39.612379 Vib (Bot) 0.333217D-69 -69.477273 -159.977333 Vib (Bot) 1 0.880767D+01 0.944861 2.175623 Vib (Bot) 2 0.388447D+01 0.589332 1.356987 Vib (Bot) 3 0.192418D+01 0.284246 0.654500 Vib (Bot) 4 0.162919D+01 0.211972 0.488083 Vib (Bot) 5 0.138621D+01 0.141830 0.326577 Vib (Bot) 6 0.831811D+00 -0.079976 -0.184150 Vib (Bot) 7 0.664938D+00 -0.177219 -0.408061 Vib (Bot) 8 0.540703D+00 -0.267041 -0.614884 Vib (Bot) 9 0.474226D+00 -0.324015 -0.746072 Vib (Bot) 10 0.416981D+00 -0.379884 -0.874715 Vib (Bot) 11 0.382727D+00 -0.417111 -0.960433 Vib (Bot) 12 0.265733D+00 -0.575555 -1.325265 Vib (Bot) 13 0.249768D+00 -0.602463 -1.387223 Vib (Bot) 14 0.238057D+00 -0.623319 -1.435245 Vib (Bot) 15 0.235544D+00 -0.627927 -1.445855 Vib (V=0) 0.263078D+04 3.420085 7.875037 Vib (V=0) 1 0.932185D+01 0.969502 2.232361 Vib (V=0) 2 0.441652D+01 0.645080 1.485352 Vib (V=0) 3 0.248808D+01 0.395865 0.911512 Vib (V=0) 4 0.220419D+01 0.343249 0.790360 Vib (V=0) 5 0.197363D+01 0.295266 0.679875 Vib (V=0) 6 0.147052D+01 0.167471 0.385616 Vib (V=0) 7 0.133195D+01 0.124488 0.286645 Vib (V=0) 8 0.123645D+01 0.092177 0.212245 Vib (V=0) 9 0.118912D+01 0.075227 0.173216 Vib (V=0) 10 0.115106D+01 0.061096 0.140679 Vib (V=0) 11 0.112967D+01 0.052950 0.121922 Vib (V=0) 12 0.106623D+01 0.027850 0.064127 Vib (V=0) 13 0.105891D+01 0.024860 0.057243 Vib (V=0) 14 0.105378D+01 0.022750 0.052383 Vib (V=0) 15 0.105270D+01 0.022306 0.051362 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.715314D+08 7.854497 18.085647 Rotational 0.848899D+06 5.928856 13.651695 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008646 0.000000159 -0.000004613 2 6 0.000017057 -0.000013964 0.000019066 3 6 -0.000018210 0.000002028 -0.000012141 4 6 0.000003656 -0.000005562 -0.000004469 5 6 -0.000001918 -0.000005767 -0.000011790 6 6 0.000004963 -0.000001105 -0.000008905 7 6 0.000005000 0.000001937 -0.000009149 8 6 0.000013101 0.000001554 0.000012022 9 1 0.000008960 0.000005767 0.000000553 10 1 0.000012586 0.000003838 -0.000005251 11 1 0.000007074 -0.000004733 -0.000012459 12 1 -0.000002195 -0.000007282 -0.000012097 13 1 -0.000006063 -0.000005991 -0.000004723 14 6 0.000007656 0.000085625 -0.000000704 15 8 0.000005450 -0.000030521 0.000005461 16 8 -0.000025985 -0.000031507 0.000016125 17 1 0.000008760 0.000011893 0.000013837 18 1 -0.000009067 -0.000003414 0.000009256 19 1 -0.000012241 -0.000005431 0.000002634 20 1 -0.000009938 0.000002476 0.000007346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085625 RMS 0.000015433 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037328 RMS 0.000006812 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 --- 0.00065 0.00095 0.00727 0.00939 0.01440 Eigenvalues --- 0.01490 0.01710 0.01951 0.02229 0.02293 Eigenvalues --- 0.02372 0.02745 0.02863 0.03019 0.04745 Eigenvalues --- 0.05306 0.06223 0.11082 0.11513 0.11922 Eigenvalues --- 0.12109 0.12251 0.12608 0.12846 0.13060 Eigenvalues --- 0.14354 0.14864 0.16621 0.18304 0.19210 Eigenvalues --- 0.19465 0.20878 0.22974 0.27572 0.29167 Eigenvalues --- 0.30746 0.32651 0.33106 0.33663 0.35201 Eigenvalues --- 0.35836 0.36105 0.36258 0.36345 0.36485 Eigenvalues --- 0.37755 0.41785 0.43271 0.43839 0.44034 Eigenvalues --- 0.49798 0.50481 0.51894 0.86410 Angle between quadratic step and forces= 76.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043550 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78402 -0.00000 0.00000 0.00001 0.00001 2.78403 R2 2.07203 -0.00000 0.00000 -0.00001 -0.00001 2.07202 R3 2.04806 -0.00000 0.00000 -0.00001 -0.00001 2.04805 R4 2.07351 -0.00000 0.00000 -0.00001 -0.00001 2.07349 R5 2.63047 -0.00002 0.00000 -0.00006 -0.00006 2.63041 R6 2.85363 0.00000 0.00000 0.00002 0.00002 2.85365 R7 2.70175 0.00000 0.00000 0.00002 0.00002 2.70177 R8 2.70487 0.00000 0.00000 0.00002 0.00002 2.70489 R9 2.59423 -0.00001 0.00000 -0.00001 -0.00001 2.59422 R10 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04017 R11 2.64695 -0.00000 0.00000 -0.00000 -0.00000 2.64695 R12 2.04345 -0.00000 0.00000 -0.00001 -0.00001 2.04345 R13 2.64601 -0.00000 0.00000 -0.00000 -0.00000 2.64601 R14 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R15 2.59331 -0.00001 0.00000 -0.00002 -0.00002 2.59329 R16 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R17 2.04413 -0.00000 0.00000 -0.00001 -0.00001 2.04413 R18 2.27335 -0.00003 0.00000 -0.00006 -0.00006 2.27329 R19 2.50302 0.00004 0.00000 0.00013 0.00013 2.50316 R20 1.84269 -0.00001 0.00000 -0.00002 -0.00002 1.84267 A1 1.89707 -0.00001 0.00000 -0.00008 -0.00008 1.89699 A2 1.99875 -0.00000 0.00000 0.00001 0.00001 1.99877 A3 1.89474 0.00000 0.00000 0.00002 0.00002 1.89477 A4 1.91433 0.00000 0.00000 0.00003 0.00003 1.91436 A5 1.83759 0.00000 0.00000 -0.00001 -0.00001 1.83758 A6 1.91433 0.00000 0.00000 0.00002 0.00002 1.91435 A7 2.21835 -0.00000 0.00000 0.00002 0.00002 2.21837 A8 1.97988 -0.00001 0.00000 -0.00008 -0.00008 1.97980 A9 2.08369 0.00001 0.00000 0.00006 0.00006 2.08375 A10 2.11857 -0.00001 0.00000 -0.00003 -0.00003 2.11855 A11 2.09359 0.00001 0.00000 0.00004 0.00004 2.09363 A12 2.07096 -0.00000 0.00000 -0.00001 -0.00001 2.07095 A13 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A14 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A15 2.08713 -0.00000 0.00000 0.00000 0.00000 2.08713 A16 2.09101 0.00000 0.00000 -0.00000 -0.00000 2.09101 A17 2.09864 -0.00000 0.00000 0.00000 0.00000 2.09864 A18 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A19 2.11909 0.00000 0.00000 0.00000 0.00000 2.11909 A20 2.08177 -0.00000 0.00000 0.00000 0.00000 2.08177 A21 2.08233 -0.00000 0.00000 -0.00000 -0.00000 2.08232 A22 2.08624 0.00000 0.00000 0.00000 0.00000 2.08624 A23 2.09625 -0.00000 0.00000 -0.00001 -0.00001 2.09624 A24 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A25 2.10186 0.00000 0.00000 0.00000 0.00000 2.10186 A26 2.09454 -0.00000 0.00000 -0.00003 -0.00003 2.09451 A27 2.08679 0.00000 0.00000 0.00003 0.00003 2.08682 A28 2.09677 0.00002 0.00000 0.00020 0.00020 2.09698 A29 1.96796 -0.00001 0.00000 -0.00014 -0.00014 1.96782 A30 2.21785 -0.00001 0.00000 -0.00007 -0.00007 2.21778 A31 1.91639 -0.00001 0.00000 -0.00008 -0.00008 1.91630 D1 -2.15726 -0.00000 0.00000 -0.00013 -0.00013 -2.15739 D2 0.92950 -0.00000 0.00000 -0.00018 -0.00018 0.92931 D3 -0.00988 0.00000 0.00000 -0.00015 -0.00015 -0.01002 D4 3.07688 -0.00000 0.00000 -0.00020 -0.00020 3.07668 D5 2.13573 0.00000 0.00000 -0.00009 -0.00009 2.13564 D6 -1.06070 0.00000 0.00000 -0.00014 -0.00014 -1.06084 D7 -0.00006 -0.00000 0.00000 -0.00038 -0.00038 -0.00045 D8 -3.12999 -0.00000 0.00000 -0.00036 -0.00036 -3.13036 D9 -3.08391 -0.00000 0.00000 -0.00033 -0.00033 -3.08424 D10 0.06935 -0.00000 0.00000 -0.00031 -0.00031 0.06904 D11 -1.53744 0.00000 0.00000 -0.00062 -0.00062 -1.53806 D12 1.56920 -0.00000 0.00000 -0.00070 -0.00070 1.56850 D13 1.55396 -0.00000 0.00000 -0.00066 -0.00066 1.55330 D14 -1.62258 -0.00000 0.00000 -0.00074 -0.00074 -1.62333 D15 -3.12584 -0.00000 0.00000 0.00002 0.00002 -3.12582 D16 0.01432 -0.00000 0.00000 -0.00003 -0.00003 0.01430 D17 0.00423 0.00000 0.00000 0.00001 0.00001 0.00424 D18 -3.13878 0.00000 0.00000 -0.00005 -0.00005 -3.13883 D19 3.12751 0.00000 0.00000 0.00003 0.00003 3.12754 D20 -0.01480 -0.00000 0.00000 -0.00006 -0.00006 -0.01486 D21 -0.00274 0.00000 0.00000 0.00005 0.00005 -0.00269 D22 3.13814 -0.00000 0.00000 -0.00004 -0.00004 3.13810 D23 -0.00315 -0.00000 0.00000 -0.00004 -0.00004 -0.00319 D24 3.13988 -0.00000 0.00000 -0.00002 -0.00002 3.13986 D25 3.13986 -0.00000 0.00000 0.00001 0.00001 3.13987 D26 -0.00029 0.00000 0.00000 0.00003 0.00003 -0.00026 D27 0.00053 -0.00000 0.00000 0.00002 0.00002 0.00055 D28 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 -0.00029 -0.00000 0.00000 -0.00002 -0.00002 -0.00031 D31 0.00097 0.00000 0.00000 0.00004 0.00004 0.00101 D32 -3.14115 0.00000 0.00000 0.00003 0.00003 -3.14112 D33 -3.14124 0.00000 0.00000 0.00006 0.00006 -3.14118 D34 -0.00017 0.00000 0.00000 0.00005 0.00005 -0.00013 D35 0.00019 -0.00000 0.00000 -0.00007 -0.00007 0.00012 D36 -3.14069 0.00000 0.00000 0.00002 0.00002 -3.14067 D37 -3.14087 -0.00000 0.00000 -0.00006 -0.00006 -3.14093 D38 0.00143 0.00000 0.00000 0.00003 0.00003 0.00146 D39 -3.09316 -0.00000 0.00000 -0.00010 -0.00010 -3.09325 D40 0.01055 -0.00000 0.00000 -0.00018 -0.00018 0.01037 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001726 0.001800 YES RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-1.238731D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4732 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0965 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0838 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0973 -DE/DX = 0.0 ! ! R5 R(2,3) 1.392 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5101 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4297 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4314 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3728 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0796 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4007 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0813 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4002 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0832 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3723 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0813 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0817 -DE/DX = 0.0 ! ! R18 R(14,15) 1.203 -DE/DX = 0.0 ! ! R19 R(14,16) 1.3245 -DE/DX = 0.0 ! ! R20 R(16,17) 0.9751 -DE/DX = 0.0 ! ! A1 A(2,1,18) 108.694 -DE/DX = 0.0 ! ! A2 A(2,1,19) 114.5202 -DE/DX = 0.0 ! ! A3 A(2,1,20) 108.5609 -DE/DX = 0.0 ! ! A4 A(18,1,19) 109.683 -DE/DX = 0.0 ! ! A5 A(18,1,20) 105.2861 -DE/DX = 0.0 ! ! A6 A(19,1,20) 109.6829 -DE/DX = 0.0 ! ! A7 A(1,2,3) 127.1021 -DE/DX = 0.0 ! ! A8 A(1,2,14) 113.4388 -DE/DX = 0.0 ! ! A9 A(3,2,14) 119.3867 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.3853 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.9541 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.6573 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1612 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.255 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.5837 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8061 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.2432 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.9507 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.4147 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.2767 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.3087 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.5328 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1061 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.3611 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.4275 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.0081 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.5643 -DE/DX = 0.0 ! ! A28 A(2,14,15) 120.1363 -DE/DX = 0.0 ! ! A29 A(2,14,16) 112.7555 -DE/DX = 0.0 ! ! A30 A(15,14,16) 127.0732 -DE/DX = 0.0 ! ! A31 A(14,16,17) 109.801 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -123.6019 -DE/DX = 0.0 ! ! D2 D(18,1,2,14) 53.2562 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -0.5659 -DE/DX = 0.0 ! ! D4 D(19,1,2,14) 176.2922 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 122.3685 -DE/DX = 0.0 ! ! D6 D(20,1,2,14) -60.7734 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0035 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -179.3353 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) -176.695 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 3.9732 -DE/DX = 0.0 ! ! D11 D(1,2,14,15) -88.0887 -DE/DX = 0.0 ! ! D12 D(1,2,14,16) 89.9085 -DE/DX = 0.0 ! ! D13 D(3,2,14,15) 89.0356 -DE/DX = 0.0 ! ! D14 D(3,2,14,16) -92.9672 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -179.0977 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 0.8206 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 0.2425 -DE/DX = 0.0 ! ! D18 D(8,3,4,13) -179.8391 -DE/DX = 0.0 ! ! D19 D(2,3,8,7) 179.193 -DE/DX = 0.0 ! ! D20 D(2,3,8,9) -0.8477 -DE/DX = 0.0 ! ! D21 D(4,3,8,7) -0.1569 -DE/DX = 0.0 ! ! D22 D(4,3,8,9) 179.8023 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1806 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.9021 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 179.9006 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) -0.0168 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.0306 -DE/DX = 0.0 ! ! D28 D(4,5,6,11) -179.9343 -DE/DX = 0.0 ! ! D29 D(12,5,6,7) 179.9482 -DE/DX = 0.0 ! ! D30 D(12,5,6,11) -0.0166 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.0556 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) -179.9747 -DE/DX = 0.0 ! ! D33 D(11,6,7,8) -179.9795 -DE/DX = 0.0 ! ! D34 D(11,6,7,10) -0.0098 -DE/DX = 0.0 ! ! D35 D(6,7,8,3) 0.011 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) -179.9485 -DE/DX = 0.0 ! ! D37 D(10,7,8,3) -179.9586 -DE/DX = 0.0 ! ! D38 D(10,7,8,9) 0.0819 -DE/DX = 0.0 ! ! D39 D(2,14,16,17) -177.2247 -DE/DX = 0.0 ! ! D40 D(15,14,16,17) 0.6043 -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 0.137332D+01 0.349064D+01 0.116435D+02 x 0.106796D+01 0.271447D+01 0.905451D+01 y -0.814927D+00 -0.207134D+01 -0.690924D+01 z -0.285262D+00 -0.725064D+00 -0.241855D+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 0.159267D+03 0.236010D+02 0.262596D+02 aniso 0.124911D+03 0.185100D+02 0.205951D+02 xx 0.210282D+03 0.311605D+02 0.346707D+02 yx -0.413604D+01 -0.612898D+00 -0.681941D+00 yy 0.929991D+02 0.137810D+02 0.153335D+02 zx 0.396109D+02 0.586972D+01 0.653095D+01 zy 0.123715D+01 0.183327D+00 0.203979D+00 zz 0.174521D+03 0.258614D+02 0.287746D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00704546 0.09359075 0.00863494 6 2.22248955 1.67043558 -0.58815206 6 4.50147688 1.76593403 0.72198580 6 4.93058753 0.24252330 2.91163388 6 7.18355727 0.40018846 4.18808184 6 9.06611905 2.05387829 3.33507129 6 8.70649591 3.56639749 1.19396520 6 6.46422907 3.43463895 -0.10223971 1 6.18597652 4.60151841 -1.75736603 1 10.18734591 4.82860494 0.57026939 1 10.83834420 2.16382738 4.35333715 1 7.50963969 -0.74868211 5.84623206 1 3.48544720 -1.03658479 3.57327684 6 1.91157036 3.20952525 -2.97095469 8 2.49252711 2.32683655 -4.98378468 8 0.90375797 5.46071939 -2.54484488 1 0.66355852 6.34937848 -4.14111722 1 -0.45343539 -1.05972460 -1.65001217 1 0.23992278 -1.11464537 1.64584998 1 -1.63136546 1.33431487 0.28367609 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.137332D+01 0.349064D+01 0.116435D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.137332D+01 0.349064D+01 0.116435D+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 0.159267D+03 0.236010D+02 0.262596D+02 aniso 0.124911D+03 0.185100D+02 0.205951D+02 xx 0.201450D+03 0.298518D+02 0.332146D+02 yx 0.168767D+02 0.250087D+01 0.278259D+01 yy 0.117586D+03 0.174244D+02 0.193873D+02 zx 0.515412D+02 0.763762D+01 0.849799D+01 zy -0.223867D+02 -0.331736D+01 -0.369106D+01 zz 0.158766D+03 0.235267D+02 0.261770D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C9H9O2(1+)\BESSELMAN\06 -Jan-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C9H9O2(+1) C1-protonated atropic acid B3LYP/6-311+G( 2d,p)\\1,1\C,-0.0135084648,-0.0363732064,0.0313388664\C,0.0074148977,0 .0078269542,1.5037688106\C,1.1293655017,0.0214180219,2.3275779539\C,2. 4518269245,-0.008285557,1.78510708\C,3.54047012,-0.0126816592,2.621433 9954\C,3.3524674671,0.0158614761,4.0091730835\C,2.0705428543,0.0484551 837,4.571483121\C,0.9713591006,0.0515071292,3.749867259\H,-0.019194840 9,0.0775262762,4.1837084146\H,1.9499258758,0.0705305261,5.6457763472\H ,4.2174978202,0.013223522,4.661063519\H,4.5412641193,-0.0367308979,2.2 125980488\H,2.6009114959,-0.0287207136,0.7160306721\C,-1.3664751868,0. 1162030739,2.1210316484\O,-1.8628139524,1.1966342233,2.3041749444\O,-1 .9125694067,-1.0653233201,2.366371615\H,-2.8125964495,-0.945788954,2.7 220380591\H,-0.5845323065,0.8237248533,-0.3379936387\H,0.966048345,-0. 0504382771,-0.4321924797\H,-0.584068261,-0.9191486535,-0.2835154895\\V ersion=ES64L-G16RevC.01\State=1-A\HF=-498.7789062\RMSD=3.935e-09\RMSF= 1.543e-05\ZeroPoint=0.1584837\Thermal=0.1688473\ETot=-498.6100589\HTot =-498.6091147\GTot=-498.6578239\Dipole=1.0679566,-0.8149274,-0.2852622 \DipoleDeriv=-0.4277587,-0.0006666,-0.4997013,-0.0445953,-0.0777572,-0 .0298566,-0.462184,-0.021992,-0.7437168,1.5747122,-0.0674436,0.908154, -0.0867665,0.1506059,0.0090484,1.2992794,0.0257734,1.6760252,-1.596301 3,0.0362058,-1.103802,-0.081342,0.0334364,-0.0261836,-1.0926447,0.0090 657,-0.9495389,0.795006,-0.0076544,0.9460147,-0.0256115,0.001916,-0.00 38413,-0.0566601,0.0073247,0.2312687,0.0126168,-0.0079841,-0.4913051,- 0.0022021,-0.1253328,-0.0093903,-0.5160156,0.0008312,-1.0629925,0.5960 526,-0.0090244,-0.0787346,-0.0151278,0.0464753,0.0092939,-0.068698,0.0 112903,0.6512458,-1.2644007,0.0233683,-0.1255694,0.0177866,-0.1276924, 0.0121644,-0.1304603,0.0076726,0.1983454,0.5378255,-0.0070704,0.038444 6,0.0282265,-0.00228,0.0073825,1.0588061,-0.0195565,0.4860201,0.020486 4,0.0007964,0.0319904,-0.0016032,0.1522965,-0.0006545,0.0206494,-0.002 8532,0.112572,0.1095283,0.0016086,0.0223752,0.0005806,0.1703113,-0.004 2768,0.0010537,-0.0028322,-0.0092385,0.0550038,0.0004617,-0.0548085,0. 000814,0.1370863,0.0004797,-0.0567008,-0.0001038,0.0838567,0.0014818,0 .0041006,0.032473,0.0051869,0.1695412,-0.0034729,0.0518289,-0.001986,0 .094381,0.132226,-0.0001121,0.0004131,0.0019353,0.1484024,-0.0019009,0 .0187959,-0.0026295,0.0292681,1.9047768,0.122794,-0.0036514,0.6095115, 2.2319279,-0.0515957,-0.5732646,-0.0793846,0.3100027,-1.2980682,0.4103 755,-0.0601028,0.1218118,-1.2944084,0.0386487,0.3281711,-0.1470463,-0. 3809729,-1.0525033,-0.6099491,-0.0085272,-0.6271173,-1.2793725,0.08348 72,0.2619964,0.2630359,-0.378874,0.472429,0.0946928,0.0070707,0.107831 9,0.3467866,-0.0344879,-0.0304294,-0.0392822,0.4081416,0.2130944,0.065 7223,0.1814953,0.0524111,0.092264,-0.0121064,-0.0276828,-0.0094106,0.1 002501,-0.0106233,0.002258,0.0680758,-0.0174277,0.130244,-0.0022453,0. 0208879,-0.0078038,0.0536447,0.224416,-0.0524793,0.1896954,-0.0443028, 0.0955495,0.0195075,-0.0467286,0.0098869,0.0903113\Polar=210.281504,-4 .136041,92.9990786,39.6108666,1.2371544,174.5211119\Quadrupole=10.2214 458,-15.527162,5.3057162,5.1709442,4.1981141,-0.0321698\PG=C01 [X(C9H9 O2)]\NImag=0\\0.59464538,-0.00310866,0.48746512,-0.05303640,-0.0011524 6,0.48037440,-0.08651451,0.00026909,0.00840212,0.58552793,0.00254392,- 0.07506544,-0.00373588,0.00441076,0.22850201,0.03357464,-0.00308519,-0 .21078049,0.05988494,0.00806199,0.54536974,-0.00281969,-0.00121862,-0. 01758893,-0.25250457,-0.00194548,-0.09157963,0.66158039,-0.00058279,0. 02021181,-0.00047971,-0.00229222,-0.06790354,-0.00247281,-0.00664853,0 .14319259,-0.03407944,-0.00169844,-0.02354783,-0.10055464,-0.00542352, -0.17752826,0.02704898,0.01109234,0.63370762,0.00426908,0.00041592,0.0 0593498,-0.04846171,0.00116256,-0.01954509,-0.22168070,0.00475270,0.06 539882,0.64012614,-0.00009692,-0.00372966,0.00010598,-0.00062896,-0.00 149510,0.00046843,0.00403513,-0.06890880,-0.00215150,-0.00747229,0.147 29777,-0.00172936,0.00004837,-0.00107719,-0.02004623,0.00084972,0.0135 5381,0.07603967,-0.00230450,-0.14587437,0.02998895,0.00972812,0.753696 40,0.00020881,-0.00006966,0.00016303,-0.00514474,0.00042059,0.00899704 ,-0.04483952,0.00072044,-0.01027377,-0.29048904,0.00137253,-0.14147144 ,0.75898040,-0.00011955,0.00023862,-0.00025691,0.00063446,0.00577413,0 .00006330,0.00019858,0.01138337,0.00045516,0.00230922,-0.06565493,-0.0 0020328,-0.01104962,0.12972915,-0.00191455,-0.00038214,-0.00314466,0.0 0904777,-0.00049207,0.01454389,-0.02768504,-0.00012102,0.02308169,-0.0 8794981,-0.00083961,-0.21130514,-0.01690832,0.00972404,0.65406292,0.00 111953,-0.00008682,0.00020027,-0.00291244,0.00013083,0.00516216,-0.009 08703,0.00015434,0.01208902,0.04104909,-0.00093807,-0.02177374,-0.1401 0750,0.00127099,-0.00478237,0.69652686,-0.00002901,0.00043294,-0.00001 423,0.00014315,-0.00079650,-0.00017162,0.00016853,-0.01033306,-0.00032 741,-0.00159745,0.00504048,-0.00047616,0.00231324,-0.06591556,-0.00433 681,-0.00849687,0.15528778,-0.00106381,0.00009432,-0.00062537,0.006396 15,-0.00020411,-0.00633494,0.01173483,-0.00019338,-0.01650099,-0.05435 230,-0.00004004,-0.04569218,0.06069305,-0.00546062,-0.30656792,0.04371 601,0.00868138,0.67023904,-0.00385027,-0.00013207,-0.00351270,0.015383 96,-0.00050402,0.00682035,0.00713756,-0.00117811,-0.04226931,-0.045284 51,0.00052384,-0.00588405,0.02249045,0.00091014,0.06758372,-0.27974606 ,0.00443854,0.03571326,0.65257215,0.00011703,-0.00326316,0.00014380,-0 .00025172,0.00623375,-0.00057353,-0.00035056,0.01163649,-0.00005817,0. 00043632,-0.00481278,0.00011927,0.00048742,0.00734942,-0.00135088,0.00 564621,-0.06527538,-0.00254172,-0.00866498,0.12945066,-0.00143830,0.00 010128,-0.00007165,0.00237448,-0.00026340,-0.00799318,-0.02524974,-0.0 0028908,-0.02895847,-0.00978627,0.00015915,-0.00056634,0.04034222,-0.0 0094600,-0.00824953,0.10130794,-0.00358678,-0.16697720,0.01280620,0.01 163597,0.76133257,-0.00278605,0.00000670,0.00042391,-0.00220510,-0.000 76836,-0.03613481,-0.11443847,0.00177920,0.04590305,0.00820026,0.00065 785,0.03690842,-0.00837853,-0.00021707,-0.01657824,-0.05993581,0.00127 087,0.00699647,-0.27628347,0.00079133,-0.14545167,0.75904757,-0.000011 67,0.01003805,-0.00018699,-0.00032461,-0.00068376,-0.00054723,0.001625 90,-0.06893574,-0.00428081,0.00087723,0.00868893,-0.00087483,-0.000414 78,-0.00465883,-0.00047755,0.00026816,0.00511811,0.00101218,0.00224268 ,-0.06583635,-0.00041548,-0.01057162,0.14784988,0.00531508,0.00030437, 0.00766951,-0.02681295,0.00042451,-0.04185472,0.03342775,-0.00369631,- 0.25372719,0.05071069,-0.00120184,-0.01669904,-0.02031575,-0.00022531, -0.03822881,-0.02632029,0.00137673,0.05492383,-0.09207548,-0.00137604, -0.22591189,0.00085059,0.00917156,0.63202111,0.00017401,0.00002591,0.0 0021004,0.00041484,-0.00008362,-0.00080533,0.00185382,0.00001436,-0.00 070195,0.00133221,0.00003441,-0.00041755,0.00005359,-0.00003284,-0.000 61118,-0.00242438,0.00014675,-0.00353546,-0.01799248,0.00072082,0.0114 4189,-0.29769337,0.00640171,0.10406995,0.31557062,-0.00001323,0.000507 92,-0.00001426,-0.00003811,-0.00313000,0.00019154,0.00064849,0.0023192 0,-0.00021668,-0.00002463,0.00384355,-0.00017165,0.00001074,-0.0011262 0,0.00005220,0.00014099,0.00850647,-0.00022174,-0.00005659,0.00897971, -0.00007609,0.00660379,-0.03975272,-0.00332008,-0.00717049,0.02373060, -0.00028713,-0.00003438,-0.00001392,0.00162422,0.00004127,0.00156598,0 .02796173,-0.00066700,-0.00761359,-0.00173105,-0.00015799,-0.00565851, -0.00005595,0.00003225,0.00043987,-0.00311979,-0.00016729,-0.00292899, -0.02003026,0.00038993,0.01240921,0.10514262,-0.00328762,-0.10638043,- 0.10831741,0.00372328,0.10871157,-0.00031305,-0.00001964,-0.00005825,0 .00030904,-0.00002170,-0.00146762,-0.00370290,0.00018446,-0.00176527,- 0.00102683,-0.00000831,-0.00029966,-0.00491424,0.00021504,0.00122561,- 0.00020700,0.00065971,0.03099004,-0.06264058,0.00097683,0.03170538,0.0 0625111,-0.00053352,-0.02796536,0.00109728,-0.00008067,0.00030836,0.06 370084,0.00000043,-0.00084381,0.00001758,-0.00001506,0.00039382,0.0000 4272,0.00014547,0.00875221,-0.00012048,0.00002074,-0.00074567,0.000019 37,0.00023443,0.00630585,-0.00010806,0.00010670,0.00347894,-0.00070428 ,0.00097353,-0.03976427,-0.00619151,-0.00000383,0.00417838,0.00012183, -0.00011261,-0.00474779,0.00011269,-0.00129988,0.02697352,-0.00024823, 0.00000804,-0.00008575,0.00046654,-0.00003166,-0.00040238,-0.00283694, -0.00013129,0.00056002,0.00010771,0.00002051,0.00054731,0.00149280,-0. 00011805,0.00097002,-0.00018066,-0.00018944,-0.00652712,0.03167329,-0. 00615228,-0.34147526,0.00282841,-0.00037693,-0.01366990,0.00015166,0.0 0010557,0.00087437,-0.03340237,0.00674935,0.35895881,0.00003099,0.0000 0583,0.00003133,-0.00016677,-0.00001019,-0.00017155,0.00036431,-0.0000 0679,0.00082839,0.00081175,0.00013521,0.00179215,0.00848115,0.00011830 ,0.00464665,-0.24057179,0.00077737,-0.13486854,-0.01685541,0.00012324, -0.01811826,-0.00419070,0.00024406,0.00277890,-0.00079998,-0.00003274, -0.00091961,0.00116363,-0.00006703,-0.00002058,0.25087537,-0.00000672, 0.00023115,0.00001228,-0.00002215,-0.00111318,0.00003727,-0.00001968,- 0.00113912,-0.00001139,0.00019155,0.00694195,-0.00022871,-0.00045896,0 .00962931,-0.00055646,0.00077834,-0.04815475,0.00018549,0.00066853,0.0 0960752,0.00030940,0.00023814,0.00701422,-0.00018531,-0.00001048,-0.00 138543,0.00005191,-0.00006348,-0.00330726,0.00007979,-0.00119323,0.026 14427,0.00001785,0.00000010,-0.00004086,-0.00012726,0.00002485,-0.0000 8516,0.00084824,0.00001371,-0.00013498,0.00139215,-0.00025166,-0.00550 423,-0.02547850,0.00000699,-0.01302539,-0.13482563,0.00014772,-0.16372 706,0.01181233,-0.00016642,0.01232923,0.00324153,-0.00019667,-0.000459 49,0.00066828,0.00002572,0.00043476,-0.00046231,0.00007557,0.00073986, 0.14403198,0.00022106,0.16875256,-0.00006123,0.00000121,-0.00007297,-0 .00072747,0.00004896,0.00087258,-0.00105925,0.00011668,-0.00354035,-0. 01880158,0.00053937,0.00979619,-0.30382852,0.00625468,0.09997641,0.002 15736,-0.00000101,-0.00084623,0.00124733,0.00007511,-0.00024974,0.0003 9730,-0.00002181,-0.00029939,-0.00003223,-0.00001334,0.00006955,0.0000 0357,-0.00000220,-0.00015777,0.00056961,-0.00005839,0.00016657,0.31921 401,-0.00001646,0.00015828,-0.00001806,0.00008841,0.00044437,0.0000070 8,0.00014247,0.00888587,-0.00018514,-0.00003369,0.00416834,-0.00006860 ,0.00626371,-0.03974588,-0.00269904,0.00056353,0.00353330,-0.00026081, 0.00004801,0.00627842,-0.00018891,-0.00001836,-0.00074785,0.00001343,- 0.00001522,-0.00093825,0.00002217,0.00002280,0.00002789,-0.00000401,-0 .00006516,-0.00330101,0.00008138,-0.00681592,0.02690850,0.00010586,0.0 0000515,0.00007913,-0.00128967,0.00005388,0.00049655,-0.00258160,-0.00 011065,-0.00208614,-0.02111758,0.00044611,0.01124046,0.10030836,-0.002 75526,-0.09968203,0.03034687,-0.00074183,-0.00880887,-0.00049377,-0.00 020297,-0.00520414,-0.00072599,0.00000951,-0.00087682,0.00007482,0.000 02308,0.00015646,0.00132041,-0.00003148,-0.00032801,-0.00038228,0.0000 9071,0.00129152,-0.10569183,0.00315183,0.10298239,-0.00170175,-0.00001 404,-0.00004785,0.00126389,-0.00008175,0.00061670,0.00115655,0.0005336 5,0.02818157,-0.06554208,0.00103805,0.04120157,0.00788864,-0.00041931, -0.02689897,-0.00444905,0.00017694,-0.00259585,0.00008791,-0.00002657, -0.00013147,-0.00573205,0.00015904,0.00048051,0.00007352,0.00006318,0. 00136442,0.00016954,-0.00001804,0.00001078,0.00026375,-0.00006135,-0.0 0119358,0.00098685,-0.00008274,0.00032310,0.06612176,-0.00004608,0.000 14878,0.00006706,-0.00002528,-0.00259274,0.00004579,-0.00009583,0.0029 7005,-0.00068767,0.00122426,-0.04042713,-0.00584443,0.00005943,0.00913 567,0.00007119,0.00018291,0.00869492,-0.00009855,-0.00001970,-0.001136 98,0.00002062,0.00019086,0.00385532,-0.00007837,0.00003582,0.00173964, -0.00006328,-0.00001911,-0.00095957,0.00001645,-0.00002534,-0.00142319 ,0.00003747,-0.00009945,-0.00486118,0.00009931,-0.00127882,0.02380968, -0.00159443,0.00003317,-0.00032384,-0.00048975,0.00001025,-0.00111568, 0.00116391,-0.00018681,-0.00600247,0.03999587,-0.00575312,-0.34258849, 0.00403611,-0.00045589,-0.01306030,-0.00269719,-0.00011181,-0.00077644 ,-0.00082987,0.00003973,0.00020140,0.00150817,-0.00005621,0.00154914,- 0.00018847,-0.00003028,-0.00024966,0.00000474,0.00001458,-0.00005167,0 .00035517,0.00000544,-0.00060599,0.00020327,0.00009917,0.00093405,-0.0 3835485,0.00637441,0.36235704,0.00931660,0.00249329,0.01165503,-0.1815 9267,-0.00639471,0.02414201,-0.01256310,0.00381566,0.01370360,-0.00849 284,0.00153762,-0.00028261,0.00194340,-0.00022622,0.00603060,-0.000882 47,0.00007655,-0.00095423,0.00591100,0.00012186,0.00058357,-0.00278062 ,-0.00080161,-0.00861627,-0.00022726,0.00007240,-0.00166851,0.00026236 ,0.00005597,0.00036923,0.00007833,-0.00004457,-0.00000751,0.00031571,- 0.00012999,-0.00001328,-0.00015929,-0.00011044,-0.00024679,0.60191681, -0.00228381,0.00541038,-0.00520450,-0.02245752,-0.05460718,0.00610034, 0.00661289,0.01203864,0.00733661,-0.00439972,0.00821606,-0.00082382,0. 00027227,-0.00173557,0.00275798,0.00068974,0.00062555,-0.00045306,0.00 113801,-0.00003993,-0.00060246,0.00052403,-0.00559861,-0.00224881,0.00 026161,0.00254505,-0.00008601,-0.00003292,0.00017387,0.00005512,-0.000 00899,0.00010468,-0.00003742,-0.00003693,-0.00076927,-0.00008302,0.000 05293,-0.00041667,0.00000738,-0.13064356,0.83862011,0.03152952,-0.0007 0660,-0.01807778,0.03620395,0.00186561,-0.11030898,-0.02260733,-0.0017 1965,0.01428383,0.00104870,-0.00129467,-0.00523469,-0.00250480,0.00035 284,-0.00202982,0.00004361,-0.00010977,0.00155191,-0.00077729,-0.00002 099,-0.00124340,-0.00474608,0.00091397,0.00584742,-0.00094583,-0.00006 630,-0.00252591,-0.00010638,-0.00000528,-0.00015824,0.00011199,0.00000 023,-0.00012259,-0.00045381,0.00012739,-0.00039787,0.00013865,-0.00000 689,0.00011277,-0.15094780,0.04218309,0.30194098,-0.00428410,-0.000963 24,0.00036086,-0.00297829,0.03640759,0.01608787,-0.00970322,-0.0028582 0,-0.00456599,0.00599041,-0.00258618,-0.00119560,-0.00169054,0.0005687 9,-0.00410893,-0.00009821,-0.00016190,0.00110339,-0.00293593,0.0000518 9,0.00007420,0.00064767,0.00205808,0.00532747,-0.00064869,-0.00011552, -0.00013952,-0.00007928,-0.00004113,-0.00018597,-0.00001887,-0.0000454 9,0.00000404,-0.00022421,0.00023311,-0.00006797,0.00012836,0.00012817, 0.00017034,-0.22463515,0.25035831,0.05857225,0.20012101,0.00329484,0.0 0043739,0.00266424,0.02469380,-0.02096605,-0.01151718,0.00120457,0.001 35026,-0.00242229,-0.00023361,0.00099319,0.00110142,0.00060136,-0.0001 8901,0.00044172,-0.00024240,-0.00002514,-0.00026523,0.00061926,0.00006 847,0.00036892,-0.00046377,-0.00015228,-0.00138101,0.00003002,-0.00047 528,0.00026967,0.00005780,0.00002051,0.00005344,-0.00000272,0.00000481 ,0.00002218,0.00012664,-0.00010004,0.00009670,-0.00011723,-0.00002590, -0.00007037,0.24159335,-0.57133521,-0.09005651,-0.27679274,0.69570214, -0.00271529,0.00047364,-0.00047469,0.01145355,-0.01471183,0.01574224,0 .00664633,0.00122540,-0.00150118,-0.00188226,0.00152691,0.00140477,0.0 0091439,-0.00035836,0.00148154,-0.00005013,0.00000384,-0.00066394,0.00 075332,0.00008905,0.00050463,0.00035138,-0.00036751,-0.00370364,-0.000 65898,-0.00017684,0.00049766,0.00004810,0.00005312,0.00007693,-0.00004 778,0.00001389,0.00004016,0.00014330,-0.00013993,0.00010886,-0.0000731 9,-0.00001668,-0.00006279,0.05679602,-0.09301056,-0.09572174,-0.065423 70,0.10138957,0.05506703,-0.00397716,0.00019189,0.00014851,-0.01425235 ,-0.03235258,0.01542724,-0.00783461,0.00172243,-0.00125369,0.00360951, 0.00165247,-0.00149783,-0.00138890,-0.00043794,-0.00256869,0.00007976, 0.00010756,0.00072806,-0.00219711,-0.00009780,-0.00000425,0.00094147,- 0.00114922,0.00381689,-0.00048583,0.00003210,0.00001007,-0.00007348,0. 00000458,-0.00014237,-0.00002550,0.00008155,-0.00000766,-0.00021805,-0 .00016635,-0.00009092,0.00014192,-0.00004376,0.00014341,-0.16431893,-0 .09254402,0.04508866,0.03904845,-0.00119961,-0.00471624,0.55121911,-0. 00065056,-0.00079588,0.00035558,-0.00115667,-0.00455849,0.00358078,-0. 00465030,-0.00104539,-0.00191427,0.00258246,-0.00027208,-0.00072608,-0 .00071879,0.00015080,-0.00178423,-0.00020868,-0.00006185,0.00044693,-0 .00107418,0.00004402,0.00005336,0.00009506,0.00046457,0.00233487,-0.00 018019,-0.00050011,-0.00006988,-0.00003281,-0.00000534,-0.00008320,0.0 0000065,-0.00001522,0.00000133,-0.00010716,0.00002718,-0.00004100,0.00 007866,-0.00000602,0.00006330,-0.06213179,-0.23906074,0.02959721,-0.01 109214,-0.10946054,0.00670388,0.03807992,0.40796597,0.00005906,-0.0010 2685,-0.00016425,0.01216971,0.01397453,0.00487006,0.00444196,0.0000879 4,-0.00113266,-0.00161429,-0.00053118,0.00110219,0.00079318,0.00011104 ,0.00119053,0.00008853,0.00003976,-0.00060373,0.00041446,0.00009884,0. 00026127,0.00042520,-0.00015392,-0.00238510,-0.00030358,0.00012606,0.0 0016041,0.00004260,-0.00004503,0.00006937,-0.00002061,-0.00004227,0.00 002563,0.00011554,0.00005013,0.00008409,-0.00006296,0.00004986,-0.0000 6581,0.04222608,0.03967666,-0.08048915,-0.00462974,0.00392634,0.030296 47,-0.20728362,-0.02312162,0.12145867,-0.00070198,0.00003004,-0.000388 90,-0.00057791,-0.00217135,0.00193695,0.00100856,-0.00009347,0.0005198 1,-0.00040982,0.00022988,0.00008338,0.00007290,-0.00001480,0.00021518, -0.00002129,0.00000547,0.00007357,0.00041198,-0.00008445,-0.00010591,- 0.00015846,-0.00004938,-0.00022655,-0.00023286,-0.00003339,-0.00025359 ,0.00000369,0.00001175,0.00001545,0.00001279,0.00001869,-0.00000534,0. 00001814,-0.00002652,0.00000144,-0.00000291,-0.00002432,-0.00000635,-0 .02402283,-0.00970270,0.01123088,0.00194246,0.00802468,-0.00288540,-0. 40006267,0.04168103,0.15277895,0.42228027,-0.00050376,0.00021662,-0.00 015602,-0.00246776,-0.00456409,0.00089853,-0.00007668,0.00050203,0.000 57362,-0.00021545,0.00030368,-0.00011826,-0.00001884,-0.00008537,0.000 10871,0.00005785,0.00001413,0.00000943,0.00004428,-0.00002755,-0.00007 774,-0.00002123,-0.00018943,0.00000345,-0.00005976,0.00004562,-0.00011 287,-0.00000247,0.00000557,0.00000331,0.00000543,0.00001640,-0.0000054 7,-0.00000727,-0.00003075,-0.00000964,0.00001043,-0.00000645,0.0000044 0,-0.05092602,0.00183762,0.02027484,0.00681460,0.00252375,-0.00285157, 0.08526418,-0.05321642,-0.03332996,-0.03807392,0.05246967,-0.00133806, 0.00002712,0.00009144,0.00304567,0.00120536,0.00543610,0.00022876,-0.0 0012479,-0.00116802,0.00052691,-0.00020983,0.00020682,-0.00005312,0.00 004478,-0.00034915,-0.00013877,0.00000294,0.00013663,0.00004732,-0.000 07829,0.00008948,-0.00008655,0.00008308,0.00010393,-0.00016703,0.00003 610,0.00002202,-0.00000350,0.00000071,-0.00000873,-0.00000393,0.000011 55,0.00000551,0.00000899,0.00001771,0.00001639,0.00000527,-0.00002036, 0.00000369,0.01242367,0.00412838,-0.00245908,-0.00288152,-0.00358693,- 0.00355406,0.15131435,-0.01618525,-0.07498369,-0.16319885,0.01455532,0 .07627572,-0.11030979,0.10994512,-0.03461991,-0.00556467,-0.00140480,- 0.01131413,0.00411007,0.00062670,0.00234965,-0.00204298,0.00012634,0.0 0042631,0.00024423,-0.00047219,0.00062381,-0.00021967,-0.00006219,0.00 009548,0.00126527,-0.00021889,-0.00009468,-0.00048739,0.00015200,-0.00 209047,-0.00002231,0.00005099,-0.00001017,-0.00001241,-0.00000383,0.00 002204,-0.00000501,0.00015948,-0.00003444,0.00002311,0.00002171,-0.000 01347,0.00048833,0.00051075,-0.00011781,-0.00009966,0.00108090,0.00056 917,-0.00053727,-0.00052806,0.00067925,-0.00016239,-0.00045637,0.00004 559,0.00018532,0.00012440,0.00013249,0.11875718,0.10943737,-0.19439306 ,0.07031796,-0.00223753,0.00033152,0.00070510,-0.00091695,-0.00171357, -0.00122221,0.00010291,0.00029635,-0.00020617,0.00001565,-0.00014556,- 0.00007604,-0.00001133,-0.00004674,-0.00005988,-0.00013570,0.00025996, -0.00004895,-0.00007770,-0.00042975,0.00019078,0.00000398,-0.00007470, 0.00000956,-0.00001046,0.00003655,-0.00001548,0.00000056,0.00001616,-0 .00000370,-0.00000874,0.00000049,0.00000062,0.00005125,0.00012149,0.00 001826,0.00074200,0.00024195,0.00023253,-0.00027231,0.00051701,-0.0000 9699,0.00007989,0.00020541,-0.00000736,-0.00006462,-0.00000279,0.00002 494,-0.11797914,0.21629463,-0.04089688,0.07201970,-0.07075266,-0.01816 163,0.02774734,-0.01573444,0.00114720,-0.00234634,-0.00347179,0.001070 00,0.00077817,-0.00007639,-0.00017901,0.00036831,-0.00025730,0.0003188 6,-0.00005147,0.00001018,-0.00050770,0.00068153,-0.00033049,-0.0005994 0,-0.00209669,0.00044847,0.00001391,-0.00009779,-0.00001838,-0.0000601 3,0.00018359,-0.00004964,-0.00000958,-0.00017370,0.00001137,-0.0000179 4,-0.00002594,0.00000201,-0.00015403,-0.00042034,0.00008028,-0.0004124 0,-0.00032899,-0.00030833,0.00064213,-0.00044508,0.00003435,-0.0006393 9,-0.00011679,0.00037882,-0.00008854,-0.00008182,-0.00017598,0.0486459 5,-0.07722633,0.08136487,-0.28257872,0.00333608,0.10868081,0.00615459, 0.00001307,-0.00089294,-0.00126426,0.00004709,0.00049061,-0.00108879,- 0.00001611,-0.00211334,0.00015856,-0.00004169,0.00001610,-0.00004860,- 0.00000424,-0.00013420,-0.00004756,-0.00000283,0.00009477,0.00008143,0 .00000148,0.00011946,0.00001474,0.00000075,0.00005480,0.00001976,0.000 00124,0.00001269,-0.00000637,0.00000890,-0.00001306,-0.00000631,0.0000 0114,0.00000030,-0.00166270,-0.00001282,-0.00298322,0.00001648,0.00002 033,-0.00142548,0.00029388,-0.00037653,0.00021525,0.00018841,0.0002266 6,0.00014243,0.00007231,0.00002008,0.00004243,-0.01229629,-0.00134549, 0.00546184,0.30437342,0.00311651,-0.04534010,-0.00156626,0.00100514,-0 .00267114,-0.00000221,-0.00012502,-0.00159826,-0.00003836,0.00008517,0 .00000587,-0.00002518,-0.00002721,-0.00028735,-0.00005651,-0.00002048, -0.00007676,0.00001516,-0.00002538,0.00003621,0.00001557,-0.00002561,0 .00009099,0.00006363,-0.00000188,-0.00001971,-0.00000305,0.00000043,-0 .00000189,-0.00000229,0.00000218,0.00010031,0.00000051,0.00000012,0.00 005677,0.00000023,-0.00001378,0.00122987,0.00002596,0.00088001,0.00314 544,-0.00058293,-0.00137061,0.00073979,0.00019896,0.00066271,-0.000017 44,-0.00027437,0.00016897,0.00015506,0.00004108,0.02078963,0.00083966, -0.01091867,-0.00354234,0.04207977,0.10335425,-0.00152466,-0.09702926, 0.03488989,-0.00071963,-0.01529020,-0.00127447,0.00000336,0.00146358,0 .00061427,-0.00005465,-0.00140886,-0.00029087,0.00001458,0.00049863,0. 00034628,-0.00001540,-0.00016026,-0.00069491,0.00000437,0.00013466,0.0 0035069,0.00001525,0.00083265,0.00000089,0.00000555,0.00015165,0.00001 309,0.00000069,0.00000674,-0.00001132,0.00000475,0.00006883,-0.0000030 6,0.00000263,-0.00001169,-0.00266500,0.00004127,-0.00039482,-0.0052226 9,0.00066939,-0.00456978,0.00180041,-0.00123403,0.00037551,0.00154404, 0.00056122,-0.00017974,0.00009544,0.00011687,0.00026217,-0.01057300,-0 .00166760,0.00499736,-0.11313164,0.00195649,0.10610081,-0.10986610,-0. 11110834,-0.02688498,-0.00545106,0.00060027,-0.01161139,0.00428606,-0. 00080761,0.00249092,-0.00206759,-0.00013582,0.00047476,0.00025940,0.00 055104,0.00064028,-0.00022129,0.00006796,0.00011031,0.00132579,0.00014 973,-0.00010035,-0.00049678,-0.00015209,-0.00217478,-0.00002526,-0.000 04472,-0.00000277,-0.00001107,0.00000876,0.00002428,-0.00001127,-0.000 16067,-0.00002768,0.00002585,-0.00001449,-0.00001280,0.00047879,-0.000 53125,-0.00007224,0.00001412,0.00109913,-0.00002259,-0.00033849,-0.000 28964,0.00045209,-0.00023164,-0.00028481,0.00017152,0.00018229,0.00003 192,0.00009548,0.00668633,0.01262634,0.00442676,-0.01237400,-0.0215585 8,-0.00914226,0.11783591,-0.11104088,-0.20206594,-0.06089920,0.0006727 9,-0.00153239,-0.00183309,0.00126563,-0.00166505,0.00130061,-0.0001842 0,0.00024998,0.00020541,-0.00001397,-0.00015204,0.00012458,0.00001407, -0.00004689,0.00005854,0.00018391,0.00021177,0.00002214,0.00000971,-0. 00031310,-0.00029211,-0.00000831,-0.00006757,-0.00000337,0.00000789,0. 00002848,0.00001304,-0.00000065,0.00002838,0.00000276,0.00000945,0.000 00482,-0.00000127,-0.00005050,0.00015039,-0.00003156,0.00002018,0.0006 0384,-0.00097814,-0.00032107,0.00037214,0.00005201,0.00011198,0.000157 57,0.00039139,0.00016843,0.00003271,0.00002638,-0.01246257,-0.02235503 ,-0.00744867,0.00166524,0.00153292,0.00181956,0.11995288,0.22482501,-0 .03361438,-0.06350451,-0.06200428,-0.01847684,-0.02867723,-0.01414994, 0.00071432,0.00242059,-0.00384879,0.00118962,-0.00074730,-0.00006632,- 0.00020863,-0.00039361,-0.00036902,0.00026903,0.00004765,0.00003342,-0 .00054891,-0.00068121,-0.00028091,-0.00060771,0.00211289,0.00050098,0. 00002134,0.00010262,-0.00003456,-0.00006750,-0.00018568,-0.00004673,-0 .00000251,0.00017410,0.00000629,-0.00001930,0.00001751,0.00000366,-0.0 0014483,0.00041312,0.00005959,0.00044231,-0.00003630,-0.00008956,-0.00 094401,0.00064443,0.00005187,-0.00001658,0.00034388,0.00010662,0.00020 837,0.00019487,0.00004880,0.00527834,0.00913095,0.00384769,0.00536240, 0.01115224,0.00415203,0.04116545,0.06747099,0.07207914\\0.00000865,-0. 00000016,0.00000461,-0.00001706,0.00001396,-0.00001907,0.00001821,-0.0 0000203,0.00001214,-0.00000366,0.00000556,0.00000447,0.00000192,0.0000 0577,0.00001179,-0.00000496,0.00000111,0.00000890,-0.00000500,-0.00000 194,0.00000915,-0.00001310,-0.00000155,-0.00001202,-0.00000896,-0.0000 0577,-0.00000055,-0.00001259,-0.00000384,0.00000525,-0.00000707,0.0000 0473,0.00001246,0.00000219,0.00000728,0.00001210,0.00000606,0.00000599 ,0.00000472,-0.00000766,-0.00008562,0.00000070,-0.00000545,0.00003052, -0.00000546,0.00002599,0.00003151,-0.00001612,-0.00000876,-0.00001189, -0.00001384,0.00000907,0.00000341,-0.00000926,0.00001224,0.00000543,-0 .00000263,0.00000994,-0.00000248,-0.00000735\\\@ The archive entry for this job was punched. TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 2 hours 55 minutes 56.7 seconds. Elapsed time: 0 days 0 hours 14 minutes 41.4 seconds. File lengths (MBytes): RWF= 261 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 6 19:40:46 2021.