Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556668/Gau-26294.inp" -scrdir="/scratch/webmo-13362/556668/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26295. 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) C2-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 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 C 1 B12 2 A11 3 D10 0 H 13 B13 1 A12 2 D11 0 H 13 B14 1 A13 2 D12 0 C 1 B15 2 A14 3 D13 0 O 16 B16 1 A15 2 D14 0 O 16 B17 1 A16 2 D15 0 H 18 B18 16 A17 1 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.51133 B2 1.40218 B3 1.39418 B4 1.39751 B5 1.39583 B6 1.3995 B7 1.08639 B8 1.08586 B9 1.08606 B10 1.08582 B11 1.08719 B12 1.55857 B13 1.08674 B14 1.08684 B15 1.49735 B16 1.28978 B17 1.27161 B18 0.98418 B19 1.09489 A1 121.26471 A2 120.05416 A3 120.1564 A4 119.91781 A5 119.63225 A6 119.90612 A7 119.64356 A8 120.00058 A9 120.2434 A10 119.17022 A11 121.2491 A12 117.57431 A13 116.9467 A14 119.26423 A15 100.26191 A16 133.14029 A17 113.52565 A18 110.81812 D1 179.70351 D2 0.00582 D3 0.06612 D4 -0.17336 D5 -179.98166 D6 179.76445 D7 -179.9391 D8 -179.87804 D9 -179.92153 D10 -48.62069 D11 -128.91721 D12 11.89523 D13 49.7357 D14 -123.46323 D15 56.1167 D16 -179.4171 D17 177.92233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5113 estimate D2E/DX2 ! ! R2 R(1,13) 1.5586 estimate D2E/DX2 ! ! R3 R(1,16) 1.4973 estimate D2E/DX2 ! ! R4 R(1,20) 1.0949 estimate D2E/DX2 ! ! R5 R(2,3) 1.4022 estimate D2E/DX2 ! ! R6 R(2,7) 1.3995 estimate D2E/DX2 ! ! R7 R(3,4) 1.3942 estimate D2E/DX2 ! ! R8 R(3,12) 1.0872 estimate D2E/DX2 ! ! R9 R(4,5) 1.3975 estimate D2E/DX2 ! ! R10 R(4,11) 1.0858 estimate D2E/DX2 ! ! R11 R(5,6) 1.3958 estimate D2E/DX2 ! ! R12 R(5,10) 1.0861 estimate D2E/DX2 ! ! R13 R(6,7) 1.3958 estimate D2E/DX2 ! ! R14 R(6,9) 1.0859 estimate D2E/DX2 ! ! R15 R(7,8) 1.0864 estimate D2E/DX2 ! ! R16 R(13,14) 1.0867 estimate D2E/DX2 ! ! R17 R(13,15) 1.0868 estimate D2E/DX2 ! ! R18 R(16,17) 1.2898 estimate D2E/DX2 ! ! R19 R(16,18) 1.2716 estimate D2E/DX2 ! ! R20 R(18,19) 0.9842 estimate D2E/DX2 ! ! A1 A(2,1,13) 121.2491 estimate D2E/DX2 ! ! A2 A(2,1,16) 119.2642 estimate D2E/DX2 ! ! A3 A(2,1,20) 110.8181 estimate D2E/DX2 ! ! A4 A(13,1,16) 81.6511 estimate D2E/DX2 ! ! A5 A(13,1,20) 111.4238 estimate D2E/DX2 ! ! A6 A(16,1,20) 109.2918 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.2647 estimate D2E/DX2 ! ! A8 A(1,2,7) 119.1029 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.6323 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0542 estimate D2E/DX2 ! ! A11 A(2,3,12) 120.7756 estimate D2E/DX2 ! ! A12 A(4,3,12) 119.1702 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.1564 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.6002 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.2434 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.9178 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.0006 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.0816 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0785 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.278 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.6436 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.1604 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.9061 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.933 estimate D2E/DX2 ! ! A25 A(1,13,14) 117.5743 estimate D2E/DX2 ! ! A26 A(1,13,15) 116.9467 estimate D2E/DX2 ! ! A27 A(14,13,15) 113.7458 estimate D2E/DX2 ! ! A28 A(1,16,17) 100.2619 estimate D2E/DX2 ! ! A29 A(1,16,18) 133.1403 estimate D2E/DX2 ! ! A30 A(17,16,18) 126.5964 estimate D2E/DX2 ! ! A31 A(16,18,19) 113.5257 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -48.6207 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 131.2568 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 49.7357 estimate D2E/DX2 ! ! D4 D(16,1,2,7) -130.3868 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 177.9223 estimate D2E/DX2 ! ! D6 D(20,1,2,7) -2.2002 estimate D2E/DX2 ! ! D7 D(2,1,13,14) -128.9172 estimate D2E/DX2 ! ! D8 D(2,1,13,15) 11.8952 estimate D2E/DX2 ! ! D9 D(16,1,13,14) 111.8166 estimate D2E/DX2 ! ! D10 D(16,1,13,15) -107.371 estimate D2E/DX2 ! ! D11 D(20,1,13,14) 4.2918 estimate D2E/DX2 ! ! D12 D(20,1,13,15) 145.1042 estimate D2E/DX2 ! ! D13 D(2,1,16,17) -123.4632 estimate D2E/DX2 ! ! D14 D(2,1,16,18) 56.1167 estimate D2E/DX2 ! ! D15 D(13,1,16,17) -2.2123 estimate D2E/DX2 ! ! D16 D(13,1,16,18) 177.3676 estimate D2E/DX2 ! ! D17 D(20,1,16,17) 107.6505 estimate D2E/DX2 ! ! D18 D(20,1,16,18) -72.7695 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 179.7035 estimate D2E/DX2 ! ! D20 D(1,2,3,12) -0.3703 estimate D2E/DX2 ! ! D21 D(7,2,3,4) -0.1734 estimate D2E/DX2 ! ! D22 D(7,2,3,12) 179.7528 estimate D2E/DX2 ! ! D23 D(1,2,7,6) -179.6095 estimate D2E/DX2 ! ! D24 D(1,2,7,8) 0.1388 estimate D2E/DX2 ! ! D25 D(3,2,7,6) 0.2701 estimate D2E/DX2 ! ! D26 D(3,2,7,8) -179.9817 estimate D2E/DX2 ! ! D27 D(2,3,4,5) 0.0058 estimate D2E/DX2 ! ! D28 D(2,3,4,11) 179.9503 estimate D2E/DX2 ! ! D29 D(12,3,4,5) -179.9215 estimate D2E/DX2 ! ! D30 D(12,3,4,11) 0.023 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 0.0661 estimate D2E/DX2 ! ! D32 D(3,4,5,10) -179.9391 estimate D2E/DX2 ! ! D33 D(11,4,5,6) -179.878 estimate D2E/DX2 ! ! D34 D(11,4,5,10) 0.1167 estimate D2E/DX2 ! ! D35 D(4,5,6,7) 0.0305 estimate D2E/DX2 ! ! D36 D(4,5,6,9) -179.933 estimate D2E/DX2 ! ! D37 D(10,5,6,7) -179.9642 estimate D2E/DX2 ! ! D38 D(10,5,6,9) 0.0722 estimate D2E/DX2 ! ! D39 D(5,6,7,2) -0.1994 estimate D2E/DX2 ! ! D40 D(5,6,7,8) -179.9475 estimate D2E/DX2 ! ! D41 D(9,6,7,2) 179.7645 estimate D2E/DX2 ! ! D42 D(9,6,7,8) 0.0163 estimate D2E/DX2 ! ! D43 D(1,16,18,19) -179.4171 estimate D2E/DX2 ! ! D44 D(17,16,18,19) 0.0681 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= 105 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 1.511332 3 6 0 1.198558 0.000000 2.239056 4 6 0 1.169112 0.006245 3.632909 5 6 0 -0.053813 0.012398 4.309268 6 6 0 -1.248564 0.010895 3.587524 7 6 0 -1.222807 0.002614 2.192021 8 1 0 -2.154118 0.002324 1.632637 9 1 0 -2.202054 0.016747 4.107063 10 1 0 -0.073796 0.018255 5.395125 11 1 0 2.101677 0.005382 4.189071 12 1 0 2.158839 -0.006037 1.729342 13 6 0 0.880808 0.999808 -0.808525 14 1 0 0.395197 1.582408 -1.586836 15 1 0 1.634094 1.552766 -0.253526 16 6 0 0.844247 -0.996760 -0.731961 17 8 0 1.560617 -0.204375 -1.454777 18 8 0 0.910147 -2.266389 -0.705739 19 1 0 1.590230 -2.637086 -1.312925 20 1 0 -1.022733 -0.037103 -0.389126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511332 0.000000 3 C 2.539668 1.402185 0.000000 4 C 3.816398 2.422385 1.394178 0.000000 5 C 4.309622 2.798481 2.419580 1.397514 0.000000 6 C 3.798600 2.422726 2.794081 2.418106 1.395832 7 C 2.510024 1.399501 2.421823 2.792391 2.418549 8 H 2.702912 2.157532 3.407078 3.878783 3.402314 9 H 4.660181 3.403989 3.879935 3.404364 2.157741 10 H 5.395660 3.884536 3.402938 2.156471 1.086056 11 H 4.686725 3.404022 2.149003 1.085815 2.158850 12 H 2.766089 2.169827 1.087191 2.145525 3.398851 13 C 1.558573 2.675290 3.223093 4.560332 5.295310 14 H 2.275575 3.501263 4.217446 5.507175 6.118054 15 H 2.268396 2.862878 2.968794 4.208600 5.103024 16 C 1.497348 2.595890 3.153729 4.490395 5.219090 17 O 2.143285 3.357841 3.717157 5.107072 5.989790 18 O 2.542234 3.298529 3.727133 4.904671 5.592172 19 H 3.347660 4.178455 4.441194 5.623683 6.428974 20 H 1.094887 2.158495 3.441344 4.580702 4.797516 6 7 8 9 10 6 C 0.000000 7 C 1.395765 0.000000 8 H 2.154457 1.086393 0.000000 9 H 1.085863 2.150932 2.474932 0.000000 10 H 2.155819 3.402990 4.299338 2.487688 0.000000 11 H 3.403822 3.878197 4.964590 4.304528 2.487451 12 H 3.881175 3.413163 4.314049 4.967038 4.292226 13 C 4.983715 3.797746 4.020575 5.885020 6.352951 14 H 5.652044 4.403799 4.400077 6.451162 7.170377 15 H 5.043882 4.067623 4.506887 6.007506 6.097447 16 C 4.904404 3.717679 3.947111 5.807177 6.278076 17 O 5.776040 4.592323 4.834677 6.718679 7.045709 18 O 5.317722 4.253808 4.472670 6.169406 6.588496 19 H 6.251797 5.212087 5.446372 7.127449 7.403901 20 H 3.983346 2.589194 2.317134 4.648593 5.861834 11 12 13 14 15 11 H 0.000000 12 H 2.460420 0.000000 13 C 5.239788 3.014276 0.000000 14 H 6.225768 4.078067 1.086742 0.000000 15 H 4.727547 2.576236 1.086843 1.820291 0.000000 16 C 5.177062 2.961029 1.998370 2.754009 2.711612 17 O 5.673603 3.245893 1.526381 2.137343 2.129776 18 O 5.526288 3.549372 3.267945 3.981801 3.913380 19 H 6.125045 4.062158 3.739612 4.394002 4.321934 20 H 5.542890 3.822469 2.207838 2.463301 3.099161 16 17 18 19 20 16 C 0.000000 17 O 1.289776 0.000000 18 O 1.271608 2.288246 0.000000 19 H 1.893325 2.437023 0.984177 0.000000 20 H 2.126992 2.799516 2.967488 3.800118 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 -0.975622 0.758656 -0.203884 2 6 0 0.469897 0.328221 -0.107316 3 6 0 0.854387 -0.994511 -0.369364 4 6 0 2.196026 -1.362649 -0.278743 5 6 0 3.161627 -0.415716 0.073360 6 6 0 2.781667 0.901425 0.336260 7 6 0 1.439139 1.272999 0.248446 8 1 0 1.146153 2.298999 0.452733 9 1 0 3.527202 1.642196 0.609273 10 1 0 4.206170 -0.705031 0.142240 11 1 0 2.485451 -2.389164 -0.482447 12 1 0 0.116460 -1.744442 -0.643319 13 6 0 -1.845130 0.398747 -1.446290 14 1 0 -2.385962 1.206134 -1.932742 15 1 0 -1.436678 -0.333421 -2.137900 16 6 0 -2.027510 -0.047471 0.493068 17 8 0 -2.799841 -0.326377 -0.501537 18 8 0 -2.188147 -0.407793 1.701931 19 1 0 -2.994891 -0.952920 1.845479 20 1 0 -1.086888 1.812798 0.070310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5291288 0.6623093 0.6566309 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 576.3195235211 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 -0.975622 0.758656 -0.203884 2 C 2 1.9255 1.100 0.469897 0.328221 -0.107316 3 C 3 1.9255 1.100 0.854387 -0.994511 -0.369364 4 C 4 1.9255 1.100 2.196026 -1.362649 -0.278743 5 C 5 1.9255 1.100 3.161627 -0.415716 0.073360 6 C 6 1.9255 1.100 2.781667 0.901425 0.336260 7 C 7 1.9255 1.100 1.439139 1.272999 0.248446 8 H 8 1.4430 1.100 1.146153 2.298999 0.452733 9 H 9 1.4430 1.100 3.527202 1.642196 0.609273 10 H 10 1.4430 1.100 4.206170 -0.705031 0.142240 11 H 11 1.4430 1.100 2.485451 -2.389164 -0.482447 12 H 12 1.4430 1.100 0.116460 -1.744442 -0.643319 13 C 13 1.9255 1.100 -1.845130 0.398747 -1.446290 14 H 14 1.4430 1.100 -2.385962 1.206134 -1.932742 15 H 15 1.4430 1.100 -1.436678 -0.333421 -2.137900 16 C 16 1.9255 1.100 -2.027510 -0.047471 0.493068 17 O 17 1.7500 1.100 -2.799841 -0.326377 -0.501537 18 O 18 1.7500 1.100 -2.188147 -0.407793 1.701931 19 H 19 1.4430 1.100 -2.994891 -0.952920 1.845479 20 H 20 1.4430 1.100 -1.086888 1.812798 0.070310 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 2.06D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 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= 8386752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1671. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1670 1046. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1671. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1431 746. Error on total polarization charges = 0.01097 SCF Done: E(RB3LYP) = -498.759196417 A.U. after 13 cycles NFock= 13 Conv=0.74D-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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27355 -19.26442 -10.41281 -10.29327 -10.26108 Alpha occ. eigenvalues -- -10.21935 -10.19959 -10.19793 -10.19371 -10.19309 Alpha occ. eigenvalues -- -10.19252 -1.23160 -1.16473 -0.89310 -0.84979 Alpha occ. eigenvalues -- -0.77082 -0.76880 -0.76298 -0.69032 -0.64080 Alpha occ. eigenvalues -- -0.63216 -0.60112 -0.58627 -0.57314 -0.52233 Alpha occ. eigenvalues -- -0.49612 -0.48681 -0.48255 -0.47262 -0.45645 Alpha occ. eigenvalues -- -0.44329 -0.43676 -0.42063 -0.40559 -0.38631 Alpha occ. eigenvalues -- -0.37176 -0.36583 -0.27786 -0.27744 Alpha virt. eigenvalues -- -0.10162 -0.04621 -0.03434 -0.01844 -0.00864 Alpha virt. eigenvalues -- 0.00558 0.01292 0.01723 0.03601 0.03753 Alpha virt. eigenvalues -- 0.04711 0.05442 0.05836 0.06714 0.06933 Alpha virt. eigenvalues -- 0.07840 0.08176 0.09071 0.09761 0.09820 Alpha virt. eigenvalues -- 0.10424 0.10948 0.11464 0.12442 0.13453 Alpha virt. eigenvalues -- 0.13500 0.13601 0.14302 0.14754 0.15705 Alpha virt. eigenvalues -- 0.15888 0.16176 0.16969 0.17983 0.18589 Alpha virt. eigenvalues -- 0.19071 0.19493 0.19868 0.20450 0.20572 Alpha virt. eigenvalues -- 0.21175 0.21493 0.21709 0.22303 0.23007 Alpha virt. eigenvalues -- 0.23444 0.23694 0.23931 0.24735 0.25919 Alpha virt. eigenvalues -- 0.26136 0.26910 0.27580 0.28431 0.28758 Alpha virt. eigenvalues -- 0.29151 0.29618 0.30850 0.31345 0.31765 Alpha virt. eigenvalues -- 0.32542 0.33034 0.34051 0.34760 0.35156 Alpha virt. eigenvalues -- 0.38747 0.39742 0.41110 0.44206 0.45379 Alpha virt. eigenvalues -- 0.47114 0.48012 0.50220 0.50358 0.50734 Alpha virt. eigenvalues -- 0.51183 0.51572 0.52185 0.53011 0.53450 Alpha virt. eigenvalues -- 0.54784 0.55412 0.57221 0.58141 0.58752 Alpha virt. eigenvalues -- 0.59536 0.60314 0.60659 0.62191 0.62380 Alpha virt. eigenvalues -- 0.62990 0.63126 0.64666 0.65412 0.66469 Alpha virt. eigenvalues -- 0.66767 0.68109 0.69016 0.70059 0.70849 Alpha virt. eigenvalues -- 0.70980 0.72739 0.74326 0.74894 0.76498 Alpha virt. eigenvalues -- 0.77556 0.78030 0.79365 0.80099 0.81174 Alpha virt. eigenvalues -- 0.81354 0.81905 0.83465 0.83766 0.85113 Alpha virt. eigenvalues -- 0.86646 0.88559 0.90390 0.93929 0.96022 Alpha virt. eigenvalues -- 0.97626 0.98522 1.01105 1.01574 1.03480 Alpha virt. eigenvalues -- 1.03978 1.06180 1.06386 1.08832 1.09108 Alpha virt. eigenvalues -- 1.09245 1.10896 1.12564 1.15530 1.17090 Alpha virt. eigenvalues -- 1.17745 1.19467 1.20408 1.22342 1.23438 Alpha virt. eigenvalues -- 1.25400 1.27287 1.28604 1.29669 1.30757 Alpha virt. eigenvalues -- 1.31824 1.32337 1.33225 1.33808 1.35170 Alpha virt. eigenvalues -- 1.38993 1.40018 1.43830 1.44698 1.47011 Alpha virt. eigenvalues -- 1.48596 1.49291 1.50626 1.53103 1.55311 Alpha virt. eigenvalues -- 1.57193 1.59209 1.61748 1.62178 1.63582 Alpha virt. eigenvalues -- 1.66389 1.68520 1.71414 1.72807 1.76349 Alpha virt. eigenvalues -- 1.77001 1.79592 1.81341 1.84325 1.86590 Alpha virt. eigenvalues -- 1.90620 1.92757 1.95175 1.98658 2.00216 Alpha virt. eigenvalues -- 2.01890 2.05610 2.12309 2.16310 2.17639 Alpha virt. eigenvalues -- 2.20776 2.22009 2.24691 2.27404 2.31444 Alpha virt. eigenvalues -- 2.32278 2.33855 2.38290 2.40754 2.42716 Alpha virt. eigenvalues -- 2.45903 2.48694 2.53308 2.57483 2.62655 Alpha virt. eigenvalues -- 2.63193 2.64755 2.65385 2.71695 2.72678 Alpha virt. eigenvalues -- 2.74346 2.75887 2.77346 2.79604 2.81355 Alpha virt. eigenvalues -- 2.82445 2.82675 2.86473 2.88707 2.89934 Alpha virt. eigenvalues -- 2.91250 2.95048 2.96867 2.98947 3.04841 Alpha virt. eigenvalues -- 3.05474 3.08634 3.09845 3.11056 3.12876 Alpha virt. eigenvalues -- 3.16081 3.17151 3.19372 3.21897 3.24067 Alpha virt. eigenvalues -- 3.25230 3.27739 3.28125 3.28707 3.29170 Alpha virt. eigenvalues -- 3.32474 3.33949 3.34145 3.36364 3.40132 Alpha virt. eigenvalues -- 3.40667 3.41520 3.44446 3.45852 3.47575 Alpha virt. eigenvalues -- 3.49076 3.51685 3.53257 3.54406 3.56634 Alpha virt. eigenvalues -- 3.57178 3.57949 3.58748 3.60613 3.61689 Alpha virt. eigenvalues -- 3.64845 3.65189 3.70191 3.72977 3.73835 Alpha virt. eigenvalues -- 3.74820 3.76755 3.77622 3.79011 3.82082 Alpha virt. eigenvalues -- 3.85370 3.87789 3.90473 3.91904 3.92644 Alpha virt. eigenvalues -- 3.95004 3.97036 4.07602 4.09732 4.14026 Alpha virt. eigenvalues -- 4.17601 4.23440 4.29391 4.45129 4.51421 Alpha virt. eigenvalues -- 4.57092 4.66167 4.79766 4.88022 4.92576 Alpha virt. eigenvalues -- 4.98447 5.26353 5.34332 5.36854 5.63110 Alpha virt. eigenvalues -- 6.06005 6.70480 6.85753 6.88051 6.93397 Alpha virt. eigenvalues -- 7.00123 7.02078 7.10978 7.17862 7.27343 Alpha virt. eigenvalues -- 7.33560 23.65448 23.83831 23.91168 23.97842 Alpha virt. eigenvalues -- 24.00016 24.05492 24.08395 24.10439 24.15131 Alpha virt. eigenvalues -- 49.87588 49.94794 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.510508 -2.736996 -1.238034 -0.063455 -0.023558 -0.188617 2 C -2.736996 9.867428 1.038226 0.070143 -0.804068 0.428622 3 C -1.238034 1.038226 8.844141 -0.627613 0.301692 -0.461487 4 C -0.063455 0.070143 -0.627613 7.459008 0.093319 0.558164 5 C -0.023558 -0.804068 0.301692 0.093319 5.516680 0.090498 6 C -0.188617 0.428622 -0.461487 0.558164 0.090498 5.985594 7 C 1.775231 -2.835244 -1.835715 -1.508878 0.533365 -0.497599 8 H 0.004118 -0.118730 -0.015982 -0.000505 0.021083 -0.048563 9 H 0.004935 0.007786 -0.011010 0.023393 -0.069548 0.437050 10 H 0.000851 -0.005713 0.028429 -0.083977 0.456472 -0.072186 11 H 0.003250 0.040213 -0.077436 0.446241 -0.087010 0.023447 12 H 0.056113 -0.072879 0.396036 -0.084147 0.017181 -0.014176 13 C -0.026690 0.010740 0.245431 -0.040064 0.032192 -0.048163 14 H 0.019257 -0.034998 0.014144 0.004698 -0.000320 -0.001024 15 H -0.064924 -0.001159 0.048141 -0.001535 0.002968 -0.000752 16 C -0.431574 0.363659 -0.059875 -0.089621 0.015539 -0.056462 17 O 0.001077 0.011998 -0.152598 -0.001706 -0.000515 0.005044 18 O 0.012924 -0.019078 -0.059027 -0.030789 0.003021 -0.002637 19 H 0.009759 0.002313 0.004458 0.000369 0.000010 0.000133 20 H 0.519554 -0.191342 -0.034830 -0.007454 0.003840 0.003788 7 8 9 10 11 12 1 C 1.775231 0.004118 0.004935 0.000851 0.003250 0.056113 2 C -2.835244 -0.118730 0.007786 -0.005713 0.040213 -0.072879 3 C -1.835715 -0.015982 -0.011010 0.028429 -0.077436 0.396036 4 C -1.508878 -0.000505 0.023393 -0.083977 0.446241 -0.084147 5 C 0.533365 0.021083 -0.069548 0.456472 -0.087010 0.017181 6 C -0.497599 -0.048563 0.437050 -0.072186 0.023447 -0.014176 7 C 10.162950 0.496287 -0.047671 0.020349 -0.003166 0.053706 8 H 0.496287 0.537929 -0.005323 -0.000313 0.000073 -0.000304 9 H -0.047671 -0.005323 0.547895 -0.004893 -0.000324 0.000077 10 H 0.020349 -0.000313 -0.004893 0.549563 -0.004767 -0.000345 11 H -0.003166 0.000073 -0.000324 -0.004767 0.546983 -0.004989 12 H 0.053706 -0.000304 0.000077 -0.000345 -0.004989 0.530741 13 C -0.015572 0.001080 -0.000060 -0.000185 -0.000206 -0.005746 14 H -0.010741 -0.000030 -0.000000 0.000000 -0.000002 0.000006 15 H -0.002684 0.000013 0.000000 -0.000000 0.000021 -0.000676 16 C 0.011837 0.002284 -0.000087 -0.000236 -0.000521 0.000344 17 O 0.064401 -0.000191 -0.000000 -0.000000 -0.000009 0.002053 18 O 0.064050 0.000075 -0.000004 -0.000001 0.000019 -0.001324 19 H -0.000931 -0.000002 0.000000 -0.000000 -0.000001 0.000091 20 H 0.113903 0.005999 -0.000073 -0.000005 0.000018 -0.000174 13 14 15 16 17 18 1 C -0.026690 0.019257 -0.064924 -0.431574 0.001077 0.012924 2 C 0.010740 -0.034998 -0.001159 0.363659 0.011998 -0.019078 3 C 0.245431 0.014144 0.048141 -0.059875 -0.152598 -0.059027 4 C -0.040064 0.004698 -0.001535 -0.089621 -0.001706 -0.030789 5 C 0.032192 -0.000320 0.002968 0.015539 -0.000515 0.003021 6 C -0.048163 -0.001024 -0.000752 -0.056462 0.005044 -0.002637 7 C -0.015572 -0.010741 -0.002684 0.011837 0.064401 0.064050 8 H 0.001080 -0.000030 0.000013 0.002284 -0.000191 0.000075 9 H -0.000060 -0.000000 0.000000 -0.000087 -0.000000 -0.000004 10 H -0.000185 0.000000 -0.000000 -0.000236 -0.000000 -0.000001 11 H -0.000206 -0.000002 0.000021 -0.000521 -0.000009 0.000019 12 H -0.005746 0.000006 -0.000676 0.000344 0.002053 -0.001324 13 C 5.246040 0.403128 0.426375 -0.311155 0.258478 0.007153 14 H 0.403128 0.469130 -0.024065 0.001233 -0.030069 0.000079 15 H 0.426375 -0.024065 0.461690 -0.013788 -0.030880 0.000456 16 C -0.311155 0.001233 -0.013788 5.409882 0.297459 0.410441 17 O 0.258478 -0.030069 -0.030880 0.297459 7.871219 -0.052186 18 O 0.007153 0.000079 0.000456 0.410441 -0.052186 7.639101 19 H 0.008773 0.000023 0.000023 -0.044925 0.011930 0.295345 20 H -0.022352 -0.005922 0.002053 -0.050045 0.005077 -0.002905 19 20 1 C 0.009759 0.519554 2 C 0.002313 -0.191342 3 C 0.004458 -0.034830 4 C 0.000369 -0.007454 5 C 0.000010 0.003840 6 C 0.000133 0.003788 7 C -0.000931 0.113903 8 H -0.000002 0.005999 9 H 0.000000 -0.000073 10 H -0.000000 -0.000005 11 H -0.000001 0.000018 12 H 0.000091 -0.000174 13 C 0.008773 -0.022352 14 H 0.000023 -0.005922 15 H 0.000023 0.002053 16 C -0.044925 -0.050045 17 O 0.011930 0.005077 18 O 0.295345 -0.002905 19 H 0.326836 0.000064 20 H 0.000064 0.485518 Mulliken charges: 1 1 C -0.143731 2 C 0.979079 3 C -0.347090 4 C -0.115591 5 C -0.102841 6 C -0.140674 7 C -0.537880 8 H 0.121004 9 H 0.117854 10 H 0.116957 11 H 0.118166 12 H 0.128414 13 C -0.169197 14 H 0.195472 15 H 0.198723 16 C 0.545613 17 O -0.260582 18 O -0.264715 19 H 0.385734 20 H 0.175288 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031556 2 C 0.979079 3 C -0.218677 4 C 0.002574 5 C 0.014116 6 C -0.022820 7 C -0.416876 13 C 0.224997 16 C 0.545613 17 O -0.260582 18 O 0.121019 Electronic spatial extent (au): = 1811.7216 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7185 Y= 0.3488 Z= 0.0559 Tot= 7.7266 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4494 YY= -51.0044 ZZ= -55.4532 XY= 1.0315 XZ= -3.5300 YZ= -2.1274 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.5196 YY= -5.0354 ZZ= -9.4842 XY= 1.0315 XZ= -3.5300 YZ= -2.1274 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -55.4565 YYY= 0.2724 ZZZ= 0.0781 XYY= -12.2435 XXY= -10.2685 XXZ= 29.0970 XZZ= -43.7912 YZZ= -4.5296 YYZ= 3.1361 XYZ= 18.2882 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1390.5418 YYYY= -310.5415 ZZZZ= -261.1211 XXXY= 33.2013 XXXZ= -80.3830 YYYX= 3.9526 YYYZ= 1.6956 ZZZX= -19.4402 ZZZY= -21.9317 XXYY= -287.0896 XXZZ= -273.7326 YYZZ= -98.6828 XXYZ= -34.7592 YYXZ= -9.6167 ZZXY= 17.9891 N-N= 5.763195235211D+02 E-N=-2.301260158265D+03 KE= 4.965399098718D+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 0.001246930 -0.000369084 -0.001216785 2 6 0.000047846 -0.000166181 0.002235363 3 6 -0.002735959 -0.000073065 0.001157095 4 6 -0.001976378 0.000011802 -0.001404280 5 6 -0.000063388 -0.000027424 -0.002496939 6 6 0.002189361 0.000000435 -0.001064308 7 6 0.002481019 0.000118373 0.001052891 8 1 0.001751062 -0.000004868 0.001100667 9 1 0.001877663 0.000001572 -0.000904217 10 1 0.000041300 -0.000007596 -0.002097638 11 1 -0.001847803 -0.000018178 -0.000966070 12 1 -0.001811876 0.000095285 0.001188233 13 6 -0.000156422 0.003092133 0.000220185 14 1 0.000628093 -0.001280960 0.001673334 15 1 -0.001554888 -0.001215094 -0.000959933 16 6 0.001743797 -0.002087251 -0.001302895 17 8 -0.003872427 -0.004510901 0.003750241 18 8 0.002892120 0.005148155 -0.003286473 19 1 -0.003005333 0.001489546 0.002672927 20 1 0.002125283 -0.000196699 0.000648601 ------------------------------------------------------------------- Cartesian Forces: Max 0.005148155 RMS 0.001876403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007022408 RMS 0.001775390 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00616 0.00801 0.01493 0.01509 Eigenvalues --- 0.01665 0.02084 0.02111 0.02120 0.02131 Eigenvalues --- 0.02135 0.02139 0.02144 0.02148 0.03390 Eigenvalues --- 0.03705 0.05461 0.09570 0.13061 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.20165 0.22000 0.22000 Eigenvalues --- 0.23481 0.25000 0.25000 0.25000 0.26935 Eigenvalues --- 0.31217 0.32657 0.34254 0.35139 0.35180 Eigenvalues --- 0.35192 0.35233 0.35272 0.35295 0.35301 Eigenvalues --- 0.41772 0.41924 0.45620 0.45872 0.46249 Eigenvalues --- 0.46490 0.50582 0.70114 0.75738 RFO step: Lambda=-6.81734220D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01221776 RMS(Int)= 0.00005054 Iteration 2 RMS(Cart)= 0.00007637 RMS(Int)= 0.00001008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85600 -0.00219 0.00000 -0.00701 -0.00701 2.84900 R2 2.94528 -0.00072 0.00000 -0.00268 -0.00268 2.94260 R3 2.82958 -0.00219 0.00000 -0.00669 -0.00669 2.82289 R4 2.06904 -0.00221 0.00000 -0.00643 -0.00643 2.06261 R5 2.64975 -0.00476 0.00000 -0.01052 -0.01052 2.63923 R6 2.64467 -0.00471 0.00000 -0.01029 -0.01029 2.63439 R7 2.63462 -0.00456 0.00000 -0.00979 -0.00979 2.62482 R8 2.05449 -0.00216 0.00000 -0.00612 -0.00612 2.04837 R9 2.64092 -0.00468 0.00000 -0.01015 -0.01015 2.63077 R10 2.05189 -0.00208 0.00000 -0.00588 -0.00588 2.04601 R11 2.63774 -0.00480 0.00000 -0.01033 -0.01033 2.62741 R12 2.05235 -0.00210 0.00000 -0.00594 -0.00594 2.04641 R13 2.63761 -0.00437 0.00000 -0.00940 -0.00941 2.62821 R14 2.05198 -0.00208 0.00000 -0.00589 -0.00589 2.04609 R15 2.05299 -0.00207 0.00000 -0.00586 -0.00586 2.04712 R16 2.05364 -0.00216 0.00000 -0.00613 -0.00613 2.04752 R17 2.05384 -0.00219 0.00000 -0.00622 -0.00622 2.04762 R18 2.43732 -0.00702 0.00000 -0.01001 -0.01001 2.42732 R19 2.40299 -0.00665 0.00000 -0.00878 -0.00878 2.39422 R20 1.85983 -0.00428 0.00000 -0.00846 -0.00846 1.85137 A1 2.11620 -0.00077 0.00000 -0.00025 -0.00028 2.11591 A2 2.08155 -0.00087 0.00000 -0.00106 -0.00110 2.08045 A3 1.93414 0.00050 0.00000 -0.00366 -0.00369 1.93045 A4 1.42508 0.00211 0.00000 0.01691 0.01690 1.44198 A5 1.94471 -0.00028 0.00000 -0.00227 -0.00225 1.94246 A6 1.90750 -0.00049 0.00000 -0.00597 -0.00599 1.90151 A7 2.11647 0.00045 0.00000 0.00179 0.00179 2.11826 A8 2.07874 -0.00019 0.00000 -0.00074 -0.00074 2.07800 A9 2.08798 -0.00026 0.00000 -0.00105 -0.00105 2.08692 A10 2.09534 0.00019 0.00000 0.00081 0.00081 2.09615 A11 2.10793 0.00011 0.00000 0.00086 0.00086 2.10879 A12 2.07991 -0.00030 0.00000 -0.00167 -0.00167 2.07825 A13 2.09712 0.00001 0.00000 -0.00001 -0.00001 2.09712 A14 2.08742 0.00011 0.00000 0.00072 0.00072 2.08813 A15 2.09864 -0.00012 0.00000 -0.00071 -0.00071 2.09793 A16 2.09296 -0.00008 0.00000 -0.00037 -0.00037 2.09259 A17 2.09441 0.00003 0.00000 0.00013 0.00013 2.09453 A18 2.09582 0.00005 0.00000 0.00024 0.00024 2.09606 A19 2.09576 -0.00002 0.00000 -0.00005 -0.00005 2.09571 A20 2.09925 -0.00011 0.00000 -0.00068 -0.00068 2.09857 A21 2.08817 0.00012 0.00000 0.00073 0.00073 2.08890 A22 2.09720 0.00015 0.00000 0.00068 0.00068 2.09788 A23 2.09276 -0.00003 0.00000 -0.00005 -0.00005 2.09271 A24 2.09323 -0.00012 0.00000 -0.00063 -0.00063 2.09260 A25 2.05206 -0.00050 0.00000 -0.00493 -0.00496 2.04710 A26 2.04111 -0.00009 0.00000 -0.00243 -0.00245 2.03865 A27 1.98524 0.00037 0.00000 -0.00002 -0.00005 1.98518 A28 1.74990 0.00006 0.00000 0.00026 0.00024 1.75015 A29 2.32374 0.00046 0.00000 0.00184 0.00183 2.32557 A30 2.20952 -0.00052 0.00000 -0.00204 -0.00205 2.20747 A31 1.98140 0.00024 0.00000 0.00149 0.00149 1.98288 D1 -0.84859 -0.00079 0.00000 -0.00969 -0.00969 -0.85828 D2 2.29086 -0.00082 0.00000 -0.01113 -0.01113 2.27974 D3 0.86805 0.00092 0.00000 0.01207 0.01207 0.88012 D4 -2.27568 0.00090 0.00000 0.01064 0.01063 -2.26505 D5 3.10533 -0.00010 0.00000 -0.00140 -0.00140 3.10393 D6 -0.03840 -0.00012 0.00000 -0.00284 -0.00284 -0.04124 D7 -2.25003 0.00028 0.00000 0.01939 0.01940 -2.23063 D8 0.20761 0.00011 0.00000 0.00870 0.00872 0.21633 D9 1.95157 0.00015 0.00000 0.01031 0.01029 1.96186 D10 -1.87398 -0.00002 0.00000 -0.00038 -0.00039 -1.87436 D11 0.07491 -0.00010 0.00000 0.01049 0.01049 0.08539 D12 2.53255 -0.00027 0.00000 -0.00020 -0.00020 2.53235 D13 -2.15484 -0.00031 0.00000 -0.01127 -0.01127 -2.16611 D14 0.97942 -0.00016 0.00000 -0.00288 -0.00288 0.97654 D15 -0.03861 -0.00015 0.00000 -0.00216 -0.00214 -0.04075 D16 3.09565 -0.00001 0.00000 0.00623 0.00626 3.10191 D17 1.87886 0.00024 0.00000 0.00101 0.00099 1.87985 D18 -1.27007 0.00039 0.00000 0.00940 0.00939 -1.26068 D19 3.13642 -0.00000 0.00000 -0.00032 -0.00032 3.13610 D20 -0.00646 0.00003 0.00000 0.00121 0.00121 -0.00526 D21 -0.00303 0.00002 0.00000 0.00113 0.00113 -0.00190 D22 3.13728 0.00005 0.00000 0.00265 0.00265 3.13993 D23 -3.13478 0.00000 0.00000 0.00026 0.00026 -3.13452 D24 0.00242 0.00002 0.00000 0.00096 0.00096 0.00338 D25 0.00471 -0.00002 0.00000 -0.00115 -0.00115 0.00356 D26 -3.14127 -0.00001 0.00000 -0.00045 -0.00045 3.14146 D27 0.00010 -0.00000 0.00000 -0.00028 -0.00028 -0.00018 D28 3.14073 -0.00000 0.00000 -0.00017 -0.00017 3.14056 D29 -3.14022 -0.00004 0.00000 -0.00178 -0.00178 3.14118 D30 0.00040 -0.00004 0.00000 -0.00167 -0.00167 -0.00127 D31 0.00115 -0.00001 0.00000 -0.00055 -0.00055 0.00060 D32 -3.14053 0.00000 0.00000 0.00005 0.00005 -3.14048 D33 -3.13946 -0.00001 0.00000 -0.00067 -0.00067 -3.14013 D34 0.00204 -0.00000 0.00000 -0.00007 -0.00007 0.00197 D35 0.00053 0.00001 0.00000 0.00053 0.00053 0.00106 D36 -3.14042 0.00001 0.00000 0.00047 0.00047 -3.13996 D37 -3.14097 -0.00000 0.00000 -0.00007 -0.00007 -3.14104 D38 0.00126 -0.00000 0.00000 -0.00014 -0.00013 0.00113 D39 -0.00348 0.00000 0.00000 0.00032 0.00032 -0.00316 D40 -3.14068 -0.00001 0.00000 -0.00038 -0.00038 -3.14105 D41 3.13748 0.00001 0.00000 0.00038 0.00038 3.13786 D42 0.00028 -0.00001 0.00000 -0.00031 -0.00031 -0.00003 D43 -3.13142 -0.00010 0.00000 -0.00547 -0.00547 -3.13689 D44 0.00119 0.00008 0.00000 0.00483 0.00482 0.00601 Item Value Threshold Converged? Maximum Force 0.007022 0.000450 NO RMS Force 0.001775 0.000300 NO Maximum Displacement 0.040296 0.001800 NO RMS Displacement 0.012209 0.001200 NO Predicted change in Energy=-3.419124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009706 0.000208 0.002957 2 6 0 0.007413 -0.000427 1.510579 3 6 0 1.198804 0.002102 2.239364 4 6 0 1.165977 0.008044 3.627960 5 6 0 -0.053946 0.011716 4.298661 6 6 0 -1.241934 0.008701 3.576312 7 6 0 -1.212170 0.000748 2.185865 8 1 0 -2.139529 -0.001077 1.625936 9 1 0 -2.193837 0.013060 4.092259 10 1 0 -0.076738 0.017391 5.381321 11 1 0 2.094079 0.008999 4.185521 12 1 0 2.158346 -0.000297 1.735162 13 6 0 0.878972 1.010163 -0.802710 14 1 0 0.380660 1.596498 -1.565512 15 1 0 1.627239 1.562810 -0.247042 16 6 0 0.843903 -1.002621 -0.724991 17 8 0 1.556919 -0.221607 -1.454044 18 8 0 0.900749 -2.268018 -0.697875 19 1 0 1.571566 -2.643772 -1.305024 20 1 0 -1.010539 -0.040531 -0.382764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507623 0.000000 3 C 2.532879 1.396620 0.000000 4 C 3.804953 2.413638 1.388996 0.000000 5 C 4.296190 2.788783 2.410430 1.392144 0.000000 6 C 3.786230 2.414167 2.782925 2.408465 1.390365 7 C 2.501613 1.394058 2.411568 2.781237 2.409463 8 H 2.693189 2.150039 3.394226 3.864525 3.390174 9 H 4.645229 3.392750 3.865663 3.391747 2.149823 10 H 5.379086 3.871698 3.391037 2.149117 1.082915 11 H 4.673171 3.392577 2.142217 1.082704 2.151004 12 H 2.759925 2.162626 1.083950 2.137183 3.386134 13 C 1.557156 2.670620 3.220667 4.551643 5.281213 14 H 2.268446 3.485946 4.205775 5.487446 6.090069 15 H 2.262883 2.856008 2.966746 4.200679 5.088781 16 C 1.493807 2.588799 3.150052 4.480330 5.203084 17 O 2.136802 3.352444 3.717467 5.102190 5.978540 18 O 2.535740 3.288965 3.724199 4.895269 5.574406 19 H 3.337792 4.166709 4.438726 5.615243 6.410552 20 H 1.091485 2.150019 3.429077 4.563496 4.778445 6 7 8 9 10 6 C 0.000000 7 C 1.390788 0.000000 8 H 2.147030 1.083290 0.000000 9 H 1.082746 2.144332 2.466962 0.000000 10 H 2.148445 3.391227 4.284666 2.478670 0.000000 11 H 3.391182 3.863933 4.947223 4.288932 2.478397 12 H 3.866758 3.400517 4.299263 4.949503 4.276727 13 C 4.967595 3.784624 4.004032 5.864903 6.335710 14 H 5.620700 4.376798 4.369089 6.414490 7.138717 15 H 5.026475 4.052323 4.488021 5.985974 6.080324 16 C 4.886173 3.702333 3.928207 5.784926 6.258997 17 O 5.761172 4.578890 4.816496 6.699606 7.031940 18 O 5.295585 4.234110 4.447742 6.142082 6.567740 19 H 6.227265 5.189314 5.417249 7.097019 7.382811 20 H 3.966138 2.576862 2.304572 4.629136 5.839522 11 12 13 14 15 11 H 0.000000 12 H 2.451220 0.000000 13 C 5.230800 3.016392 0.000000 14 H 6.207282 4.074846 1.083499 0.000000 15 H 4.720158 2.579634 1.083554 1.814789 0.000000 16 C 5.167151 2.963911 2.014589 2.770647 2.724607 17 O 5.669781 3.252957 1.549551 2.168298 2.155445 18 O 5.518732 3.555809 3.279930 3.994718 3.925084 19 H 6.120155 4.071241 3.752766 4.412029 4.337944 20 H 5.523616 3.811701 2.202400 2.452385 3.089821 16 17 18 19 20 16 C 0.000000 17 O 1.284481 0.000000 18 O 1.266964 2.278190 0.000000 19 H 1.886613 2.426789 0.979702 0.000000 20 H 2.117000 2.787878 2.951951 3.780832 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 -0.974807 0.750997 -0.201759 2 6 0 0.467838 0.323740 -0.106072 3 6 0 0.856986 -0.989077 -0.381068 4 6 0 2.194560 -1.352529 -0.291008 5 6 0 3.152326 -0.410189 0.073333 6 6 0 2.768389 0.897521 0.348289 7 6 0 1.429567 1.263862 0.260866 8 1 0 1.133706 2.283679 0.475239 9 1 0 3.508854 1.635291 0.630683 10 1 0 4.194620 -0.695916 0.141800 11 1 0 2.487847 -2.372570 -0.504892 12 1 0 0.126042 -1.736813 -0.666651 13 6 0 -1.834891 0.415135 -1.455627 14 1 0 -2.356911 1.235181 -1.934156 15 1 0 -1.422834 -0.305420 -2.152117 16 6 0 -2.021608 -0.056073 0.494160 17 8 0 -2.798697 -0.323489 -0.493015 18 8 0 -2.180210 -0.419357 1.697517 19 1 0 -2.985018 -0.959108 1.841632 20 1 0 -1.085212 1.798127 0.085761 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5353404 0.6653223 0.6607214 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 577.5622913489 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 -0.974807 0.750997 -0.201759 2 C 2 1.9255 1.100 0.467838 0.323740 -0.106072 3 C 3 1.9255 1.100 0.856986 -0.989077 -0.381068 4 C 4 1.9255 1.100 2.194560 -1.352529 -0.291008 5 C 5 1.9255 1.100 3.152326 -0.410189 0.073333 6 C 6 1.9255 1.100 2.768389 0.897521 0.348289 7 C 7 1.9255 1.100 1.429567 1.263862 0.260866 8 H 8 1.4430 1.100 1.133706 2.283679 0.475239 9 H 9 1.4430 1.100 3.508854 1.635291 0.630683 10 H 10 1.4430 1.100 4.194620 -0.695916 0.141800 11 H 11 1.4430 1.100 2.487847 -2.372570 -0.504892 12 H 12 1.4430 1.100 0.126042 -1.736813 -0.666651 13 C 13 1.9255 1.100 -1.834891 0.415135 -1.455627 14 H 14 1.4430 1.100 -2.356911 1.235181 -1.934156 15 H 15 1.4430 1.100 -1.422834 -0.305420 -2.152117 16 C 16 1.9255 1.100 -2.021608 -0.056073 0.494160 17 O 17 1.7500 1.100 -2.798697 -0.323489 -0.493015 18 O 18 1.7500 1.100 -2.180210 -0.419357 1.697517 19 H 19 1.4430 1.100 -2.985018 -0.959108 1.841632 20 H 20 1.4430 1.100 -1.085212 1.798127 0.085761 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.97D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/556668/Gau-26295.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999990 -0.004469 0.000268 -0.000425 Ang= -0.52 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 5.33D-15 for 558. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1641 574. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 558. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1373 1134. Error on total polarization charges = 0.01090 SCF Done: E(RB3LYP) = -498.759242505 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0042 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 -0.000148729 -0.000445079 0.000517179 2 6 -0.000179129 0.000229027 -0.000319130 3 6 0.000058105 -0.000004904 -0.000108885 4 6 0.000355624 -0.000021687 0.000137608 5 6 -0.000032241 0.000021026 0.000337903 6 6 -0.000385584 -0.000031157 0.000123299 7 6 -0.000158888 0.000038253 0.000122273 8 1 -0.000129250 0.000020046 -0.000036493 9 1 -0.000103804 0.000013462 0.000068051 10 1 -0.000006841 0.000001499 0.000118909 11 1 0.000088069 -0.000015800 0.000075002 12 1 0.000128610 0.000044383 -0.000043247 13 6 -0.000463178 -0.006887551 0.001062301 14 1 0.000946580 -0.001701086 -0.001669204 15 1 0.001389598 -0.001450460 -0.000786779 16 6 -0.000205116 0.003709213 -0.000418111 17 8 -0.001099746 0.005752531 0.000919466 18 8 0.000431284 0.000827441 -0.000288734 19 1 -0.000361841 -0.000094912 0.000271130 20 1 -0.000123524 -0.000004245 -0.000082536 ------------------------------------------------------------------- Cartesian Forces: Max 0.006887551 RMS 0.001363586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014933551 RMS 0.002706073 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.61D-05 DEPred=-3.42D-04 R= 1.35D-01 Trust test= 1.35D-01 RLast= 5.61D-02 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00616 0.00801 0.01491 0.01598 Eigenvalues --- 0.01695 0.02082 0.02110 0.02120 0.02131 Eigenvalues --- 0.02135 0.02139 0.02144 0.02148 0.03390 Eigenvalues --- 0.03763 0.07085 0.09363 0.12939 0.13406 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16438 0.22000 0.22000 Eigenvalues --- 0.23516 0.23938 0.25000 0.25114 0.26836 Eigenvalues --- 0.31320 0.31892 0.34371 0.35150 0.35186 Eigenvalues --- 0.35212 0.35252 0.35283 0.35298 0.37954 Eigenvalues --- 0.41775 0.41894 0.45663 0.46239 0.46282 Eigenvalues --- 0.50100 0.63770 0.74030 1.05456 RFO step: Lambda=-1.32165545D-03 EMin= 2.31452318D-03 Quartic linear search produced a step of -0.46637. Iteration 1 RMS(Cart)= 0.02687844 RMS(Int)= 0.00045014 Iteration 2 RMS(Cart)= 0.00048695 RMS(Int)= 0.00014419 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00014418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84900 0.00049 0.00327 -0.01595 -0.01268 2.83632 R2 2.94260 -0.00475 0.00125 -0.01576 -0.01451 2.92809 R3 2.82289 -0.00778 0.00312 -0.02867 -0.02554 2.79734 R4 2.06261 0.00015 0.00300 -0.01517 -0.01217 2.05044 R5 2.63923 0.00037 0.00490 -0.02480 -0.01990 2.61933 R6 2.63439 0.00061 0.00480 -0.02398 -0.01918 2.61521 R7 2.62482 0.00044 0.00457 -0.02301 -0.01844 2.60638 R8 2.04837 0.00014 0.00286 -0.01446 -0.01161 2.03676 R9 2.63077 0.00044 0.00473 -0.02384 -0.01911 2.61166 R10 2.04601 0.00012 0.00274 -0.01391 -0.01117 2.03485 R11 2.62741 0.00042 0.00482 -0.02431 -0.01949 2.60792 R12 2.04641 0.00012 0.00277 -0.01404 -0.01127 2.03514 R13 2.62821 0.00043 0.00439 -0.02207 -0.01769 2.61052 R14 2.04609 0.00012 0.00275 -0.01393 -0.01118 2.03491 R15 2.04712 0.00013 0.00273 -0.01386 -0.01112 2.03600 R16 2.04752 -0.00018 0.00286 -0.01494 -0.01209 2.03543 R17 2.04762 -0.00019 0.00290 -0.01517 -0.01227 2.03535 R18 2.42732 0.00237 0.00467 -0.02227 -0.01760 2.40972 R19 2.39422 -0.00074 0.00409 -0.02162 -0.01753 2.37668 R20 1.85137 -0.00038 0.00394 -0.02071 -0.01676 1.83460 A1 2.11591 0.00645 0.00013 0.00748 0.00759 2.12351 A2 2.08045 0.00750 0.00051 0.00670 0.00725 2.08770 A3 1.93045 -0.00372 0.00172 0.00258 0.00423 1.93469 A4 1.44198 -0.01493 -0.00788 -0.01870 -0.02656 1.41542 A5 1.94246 0.00153 0.00105 0.00351 0.00440 1.94686 A6 1.90151 0.00165 0.00279 -0.00675 -0.00395 1.89756 A7 2.11826 -0.00014 -0.00084 0.00399 0.00316 2.12142 A8 2.07800 0.00034 0.00035 -0.00103 -0.00069 2.07731 A9 2.08692 -0.00021 0.00049 -0.00297 -0.00248 2.08445 A10 2.09615 0.00014 -0.00038 0.00223 0.00186 2.09800 A11 2.10879 -0.00005 -0.00040 0.00194 0.00154 2.11033 A12 2.07825 -0.00009 0.00078 -0.00418 -0.00340 2.07484 A13 2.09712 0.00000 0.00000 -0.00002 -0.00002 2.09710 A14 2.08813 0.00001 -0.00033 0.00174 0.00141 2.08954 A15 2.09793 -0.00001 0.00033 -0.00172 -0.00139 2.09654 A16 2.09259 -0.00003 0.00017 -0.00096 -0.00079 2.09180 A17 2.09453 0.00001 -0.00006 0.00032 0.00026 2.09480 A18 2.09606 0.00002 -0.00011 0.00064 0.00052 2.09659 A19 2.09571 -0.00003 0.00003 -0.00019 -0.00017 2.09554 A20 2.09857 -0.00001 0.00032 -0.00164 -0.00132 2.09725 A21 2.08890 0.00003 -0.00034 0.00183 0.00149 2.09040 A22 2.09788 0.00012 -0.00032 0.00192 0.00160 2.09948 A23 2.09271 -0.00002 0.00002 -0.00013 -0.00011 2.09260 A24 2.09260 -0.00010 0.00029 -0.00178 -0.00149 2.09111 A25 2.04710 0.00094 0.00231 0.00727 0.00886 2.05597 A26 2.03865 0.00085 0.00114 0.01295 0.01337 2.05203 A27 1.98518 0.00013 0.00003 0.02067 0.01982 2.00500 A28 1.75015 -0.00871 -0.00011 -0.01790 -0.01802 1.73212 A29 2.32557 0.00421 -0.00085 0.01327 0.01241 2.33798 A30 2.20747 0.00449 0.00096 0.00461 0.00555 2.21303 A31 1.98288 0.00047 -0.00069 0.00508 0.00439 1.98727 D1 -0.85828 0.00515 0.00452 0.01111 0.01564 -0.84263 D2 2.27974 0.00516 0.00519 0.00846 0.01366 2.29340 D3 0.88012 -0.00533 -0.00563 -0.00433 -0.00998 0.87014 D4 -2.26505 -0.00532 -0.00496 -0.00699 -0.01197 -2.27702 D5 3.10393 0.00015 0.00066 -0.00558 -0.00492 3.09901 D6 -0.04124 0.00016 0.00133 -0.00824 -0.00691 -0.04815 D7 -2.23063 -0.00219 -0.00905 -0.05207 -0.06129 -2.29193 D8 0.21633 0.00058 -0.00406 0.01371 0.00977 0.22609 D9 1.96186 -0.00303 -0.00480 -0.04982 -0.05476 1.90710 D10 -1.87436 -0.00026 0.00018 0.01597 0.01630 -1.85807 D11 0.08539 0.00071 -0.00489 -0.03565 -0.04066 0.04473 D12 2.53235 0.00347 0.00009 0.03014 0.03040 2.56275 D13 -2.16611 0.00093 0.00526 -0.00326 0.00201 -2.16411 D14 0.97654 0.00083 0.00134 0.01118 0.01250 0.98905 D15 -0.04075 0.00126 0.00100 -0.00407 -0.00312 -0.04387 D16 3.10191 0.00116 -0.00292 0.01037 0.00738 3.10929 D17 1.87985 -0.00190 -0.00046 -0.00623 -0.00661 1.87323 D18 -1.26068 -0.00200 -0.00438 0.00822 0.00388 -1.25680 D19 3.13610 0.00003 0.00015 0.00024 0.00039 3.13649 D20 -0.00526 0.00003 -0.00056 0.00345 0.00289 -0.00236 D21 -0.00190 0.00003 -0.00053 0.00291 0.00238 0.00048 D22 3.13993 0.00002 -0.00124 0.00612 0.00488 -3.13837 D23 -3.13452 -0.00003 -0.00012 -0.00025 -0.00038 -3.13489 D24 0.00338 -0.00002 -0.00045 0.00140 0.00095 0.00433 D25 0.00356 -0.00002 0.00054 -0.00285 -0.00231 0.00126 D26 3.14146 -0.00001 0.00021 -0.00119 -0.00098 3.14048 D27 -0.00018 -0.00002 0.00013 -0.00093 -0.00080 -0.00098 D28 3.14056 -0.00001 0.00008 -0.00067 -0.00059 3.13997 D29 3.14118 -0.00001 0.00083 -0.00409 -0.00326 3.13793 D30 -0.00127 -0.00001 0.00078 -0.00382 -0.00305 -0.00431 D31 0.00060 0.00000 0.00026 -0.00112 -0.00086 -0.00026 D32 -3.14048 0.00000 -0.00002 0.00015 0.00013 -3.14035 D33 -3.14013 0.00000 0.00031 -0.00138 -0.00107 -3.14120 D34 0.00197 0.00000 0.00003 -0.00012 -0.00008 0.00189 D35 0.00106 0.00000 -0.00025 0.00118 0.00093 0.00199 D36 -3.13996 0.00001 -0.00022 0.00111 0.00089 -3.13907 D37 -3.14104 0.00000 0.00003 -0.00009 -0.00006 -3.14110 D38 0.00113 0.00001 0.00006 -0.00016 -0.00010 0.00103 D39 -0.00316 0.00001 -0.00015 0.00081 0.00066 -0.00250 D40 -3.14105 -0.00000 0.00018 -0.00085 -0.00067 3.14146 D41 3.13786 0.00000 -0.00018 0.00087 0.00070 3.13856 D42 -0.00003 -0.00000 0.00015 -0.00078 -0.00063 -0.00066 D43 -3.13689 0.00000 0.00255 -0.01034 -0.00782 3.13848 D44 0.00601 -0.00011 -0.00225 0.00734 0.00513 0.01114 Item Value Threshold Converged? Maximum Force 0.014934 0.000450 NO RMS Force 0.002706 0.000300 NO Maximum Displacement 0.123124 0.001800 NO RMS Displacement 0.026902 0.001200 NO Predicted change in Energy=-8.146474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004894 -0.002469 0.019064 2 6 0 0.005705 -0.002141 1.519979 3 6 0 1.187320 0.000926 2.244566 4 6 0 1.155770 0.007232 3.623428 5 6 0 -0.054800 0.011699 4.290145 6 6 0 -1.233939 0.010148 3.573088 7 6 0 -1.204074 0.001759 2.192008 8 1 0 -2.127100 0.000453 1.636291 9 1 0 -2.179983 0.015962 4.087412 10 1 0 -0.076956 0.017777 5.366852 11 1 0 2.078444 0.008058 4.178550 12 1 0 2.142743 0.000985 1.745732 13 6 0 0.879668 0.983838 -0.795093 14 1 0 0.408487 1.531343 -1.594078 15 1 0 1.645829 1.524706 -0.265456 16 6 0 0.836603 -0.984307 -0.712722 17 8 0 1.522505 -0.180280 -1.426256 18 8 0 0.909257 -2.239893 -0.711410 19 1 0 1.573546 -2.595490 -1.323604 20 1 0 -1.008281 -0.048218 -0.366560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500915 0.000000 3 C 2.520119 1.386091 0.000000 4 C 3.783656 2.397339 1.379238 0.000000 5 C 4.271521 2.770861 2.393193 1.382031 0.000000 6 C 3.763769 2.398359 2.761803 2.390241 1.380052 7 C 2.486625 1.383909 2.391972 2.760047 2.392302 8 H 2.675972 2.135976 3.369774 3.837446 3.367120 9 H 4.617952 3.371835 3.838624 3.367878 2.134835 10 H 5.348452 3.847812 3.368582 2.135240 1.076952 11 H 4.647692 3.371105 2.129424 1.076796 2.136164 12 H 2.748053 2.148931 1.077807 2.121296 3.362045 13 C 1.549478 2.663742 3.209406 4.533577 5.260981 14 H 2.262232 3.494447 4.205228 5.486686 6.094919 15 H 2.259620 2.865143 2.971926 4.203131 5.092625 16 C 1.480289 2.576819 3.136756 4.459508 5.178350 17 O 2.103262 3.318541 3.690545 5.066455 5.933126 18 O 2.521414 3.286797 3.719729 4.888881 5.569077 19 H 3.314693 4.155665 4.429716 5.605518 6.400244 20 H 1.085045 2.142270 3.411899 4.539405 4.753695 6 7 8 9 10 6 C 0.000000 7 C 1.381429 0.000000 8 H 2.132842 1.077404 0.000000 9 H 1.076829 2.131937 2.451741 0.000000 10 H 2.134539 3.369019 4.256815 2.461644 0.000000 11 H 3.367265 3.836836 4.914238 4.259409 2.461281 12 H 3.839440 3.376440 4.271245 4.916263 4.247335 13 C 4.949385 3.772165 3.989903 5.842696 6.310147 14 H 5.631270 4.390265 4.382705 6.424631 7.140104 15 H 5.032035 4.059612 4.491657 5.988372 6.079615 16 C 4.862536 3.684310 3.907831 5.756875 6.228963 17 O 5.712066 4.534226 4.767753 6.644356 6.981677 18 O 5.292721 4.233321 4.444132 6.136854 6.558578 19 H 6.216826 5.178842 5.403210 7.084332 7.369906 20 H 3.946537 2.566535 2.294675 4.605960 5.808935 11 12 13 14 15 11 H 0.000000 12 H 2.433677 0.000000 13 C 5.208294 3.002857 0.000000 14 H 6.199386 4.062509 1.077103 0.000000 15 H 4.715567 2.571678 1.077059 1.815571 0.000000 16 C 5.143102 2.953100 1.970339 2.699735 2.673956 17 O 5.635458 3.237138 1.471998 2.049111 2.066312 18 O 5.507448 3.546910 3.224952 3.905393 3.861816 19 H 6.107952 4.060357 3.684071 4.296658 4.254518 20 H 5.494457 3.793831 2.193885 2.451335 3.086845 16 17 18 19 20 16 C 0.000000 17 O 1.275168 0.000000 18 O 1.257687 2.264748 0.000000 19 H 1.874080 2.417930 0.970831 0.000000 20 H 2.097543 2.746866 2.932458 3.751048 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 -0.965879 0.736894 -0.218723 2 6 0 0.470817 0.315726 -0.112568 3 6 0 0.860711 -0.995322 -0.337034 4 6 0 2.189679 -1.350721 -0.237875 5 6 0 3.140156 -0.400744 0.084842 6 6 0 2.757032 0.906179 0.307801 7 6 0 1.426101 1.263358 0.210896 8 1 0 1.131535 2.284827 0.385913 9 1 0 3.493702 1.650923 0.557269 10 1 0 4.177415 -0.680357 0.160579 11 1 0 2.483702 -2.371791 -0.412388 12 1 0 0.137227 -1.752015 -0.593267 13 6 0 -1.840877 0.344291 -1.435738 14 1 0 -2.412531 1.121295 -1.914934 15 1 0 -1.460000 -0.413227 -2.099933 16 6 0 -2.009547 -0.037660 0.489852 17 8 0 -2.763548 -0.318217 -0.499502 18 8 0 -2.191976 -0.360920 1.691517 19 1 0 -2.995772 -0.884845 1.839598 20 1 0 -1.080245 1.786281 0.032334 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5963578 0.6718134 0.6664410 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 582.3304021029 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 -0.965879 0.736894 -0.218723 2 C 2 1.9255 1.100 0.470817 0.315726 -0.112568 3 C 3 1.9255 1.100 0.860711 -0.995322 -0.337034 4 C 4 1.9255 1.100 2.189679 -1.350721 -0.237875 5 C 5 1.9255 1.100 3.140156 -0.400744 0.084842 6 C 6 1.9255 1.100 2.757032 0.906179 0.307801 7 C 7 1.9255 1.100 1.426101 1.263358 0.210896 8 H 8 1.4430 1.100 1.131535 2.284827 0.385913 9 H 9 1.4430 1.100 3.493702 1.650923 0.557269 10 H 10 1.4430 1.100 4.177415 -0.680357 0.160579 11 H 11 1.4430 1.100 2.483702 -2.371791 -0.412388 12 H 12 1.4430 1.100 0.137227 -1.752015 -0.593267 13 C 13 1.9255 1.100 -1.840877 0.344291 -1.435738 14 H 14 1.4430 1.100 -2.412531 1.121295 -1.914934 15 H 15 1.4430 1.100 -1.460000 -0.413227 -2.099933 16 C 16 1.9255 1.100 -2.009547 -0.037660 0.489852 17 O 17 1.7500 1.100 -2.763548 -0.318217 -0.499502 18 O 18 1.7500 1.100 -2.191976 -0.360920 1.691517 19 H 19 1.4430 1.100 -2.995772 -0.884845 1.839598 20 H 20 1.4430 1.100 -1.080245 1.786281 0.032334 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.84D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/556668/Gau-26295.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999836 0.018093 0.000265 -0.000302 Ang= 2.07 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 4.22D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 5.98D-15 for 1663 1037. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1629 1271. Error on total polarization charges = 0.01082 SCF Done: E(RB3LYP) = -498.756463037 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0033 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 -0.002307599 0.003122909 0.004968440 2 6 -0.000859896 0.000273244 -0.005524118 3 6 0.005651791 0.000036048 -0.002665896 4 6 0.004904401 -0.000006841 0.003101829 5 6 0.000003162 0.000080255 0.005958196 6 6 -0.005339583 0.000017449 0.002428007 7 6 -0.005456909 -0.000171454 -0.002186561 8 1 -0.003766260 0.000012766 -0.002237073 9 1 -0.003965384 0.000035766 0.001918606 10 1 -0.000110927 0.000003519 0.004428638 11 1 0.003855672 0.000012304 0.002083066 12 1 0.004089480 -0.000166003 -0.002334056 13 6 -0.004441569 0.011305772 -0.000105410 14 1 -0.004759767 0.007772691 0.001382214 15 1 0.000173746 0.005502059 0.003911411 16 6 -0.003185725 -0.002239655 0.001907914 17 8 0.019031688 -0.015130683 -0.015734826 18 8 -0.004255339 -0.007404294 0.004934987 19 1 0.005167956 -0.003560023 -0.004773155 20 1 -0.004428938 0.000504172 -0.001462212 ------------------------------------------------------------------- Cartesian Forces: Max 0.019031688 RMS 0.005267950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044250536 RMS 0.009680019 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.78D-03 DEPred=-8.15D-04 R=-3.41D+00 Trust test=-3.41D+00 RLast= 1.35D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00616 0.00800 0.01468 0.01491 Eigenvalues --- 0.01677 0.02083 0.02110 0.02120 0.02131 Eigenvalues --- 0.02135 0.02139 0.02144 0.02148 0.03390 Eigenvalues --- 0.03683 0.07206 0.09666 0.12982 0.15865 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16018 0.21999 0.22000 0.22795 Eigenvalues --- 0.23534 0.24992 0.25045 0.25916 0.31288 Eigenvalues --- 0.31570 0.34269 0.35035 0.35156 0.35188 Eigenvalues --- 0.35242 0.35279 0.35298 0.35328 0.41716 Eigenvalues --- 0.41834 0.45515 0.46038 0.46247 0.46505 Eigenvalues --- 0.50093 0.69662 0.74121 1.78511 RFO step: Lambda=-4.00022322D-04 EMin= 2.33854265D-03 Quartic linear search produced a step of -0.80321. Iteration 1 RMS(Cart)= 0.02200023 RMS(Int)= 0.00024858 Iteration 2 RMS(Cart)= 0.00026298 RMS(Int)= 0.00011007 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83632 0.00497 0.01018 0.00314 0.01332 2.84964 R2 2.92809 0.00781 0.01165 -0.00482 0.00683 2.93492 R3 2.79734 0.03497 0.02052 0.00660 0.02712 2.82446 R4 2.05044 0.00463 0.00978 0.00214 0.01192 2.06235 R5 2.61933 0.01056 0.01598 0.00397 0.01995 2.63928 R6 2.61521 0.01076 0.01540 0.00433 0.01973 2.63494 R7 2.60638 0.01019 0.01481 0.00383 0.01864 2.62502 R8 2.03676 0.00470 0.00932 0.00213 0.01146 2.04822 R9 2.61166 0.01054 0.01535 0.00401 0.01936 2.63102 R10 2.03485 0.00438 0.00897 0.00194 0.01091 2.04575 R11 2.60792 0.01064 0.01565 0.00398 0.01964 2.62755 R12 2.03514 0.00443 0.00905 0.00197 0.01102 2.04616 R13 2.61052 0.00974 0.01421 0.00370 0.01791 2.62843 R14 2.03491 0.00440 0.00898 0.00196 0.01094 2.04585 R15 2.03600 0.00438 0.00893 0.00196 0.01089 2.04689 R16 2.03543 0.00501 0.00971 0.00180 0.01150 2.04693 R17 2.03535 0.00481 0.00986 0.00165 0.01151 2.04686 R18 2.40972 0.00951 0.01414 0.00371 0.01784 2.42756 R19 2.37668 0.01099 0.01408 0.00158 0.01566 2.39234 R20 1.83460 0.00786 0.01346 0.00180 0.01527 1.84987 A1 2.12351 -0.01668 -0.00610 0.00135 -0.00474 2.11877 A2 2.08770 -0.02019 -0.00583 0.00057 -0.00526 2.08244 A3 1.93469 0.00970 -0.00340 0.00103 -0.00235 1.93234 A4 1.41542 0.04012 0.02133 -0.00397 0.01736 1.43278 A5 1.94686 -0.00458 -0.00353 -0.00090 -0.00439 1.94248 A6 1.89756 -0.00386 0.00317 0.00079 0.00398 1.90154 A7 2.12142 -0.00070 -0.00254 -0.00060 -0.00314 2.11828 A8 2.07731 0.00052 0.00055 0.00110 0.00166 2.07897 A9 2.08445 0.00018 0.00199 -0.00051 0.00148 2.08593 A10 2.09800 -0.00023 -0.00149 0.00026 -0.00123 2.09678 A11 2.11033 -0.00007 -0.00124 -0.00004 -0.00128 2.10905 A12 2.07484 0.00029 0.00273 -0.00022 0.00251 2.07735 A13 2.09710 0.00003 0.00002 0.00003 0.00004 2.09714 A14 2.08954 -0.00022 -0.00113 -0.00008 -0.00122 2.08833 A15 2.09654 0.00019 0.00112 0.00006 0.00117 2.09772 A16 2.09180 0.00009 0.00063 -0.00005 0.00058 2.09238 A17 2.09480 -0.00002 -0.00021 0.00002 -0.00019 2.09460 A18 2.09659 -0.00006 -0.00042 0.00003 -0.00039 2.09620 A19 2.09554 -0.00003 0.00014 -0.00011 0.00002 2.09556 A20 2.09725 0.00023 0.00106 0.00011 0.00117 2.09842 A21 2.09040 -0.00020 -0.00120 0.00000 -0.00120 2.08920 A22 2.09948 -0.00004 -0.00129 0.00039 -0.00090 2.09858 A23 2.09260 0.00004 0.00009 0.00005 0.00014 2.09274 A24 2.09111 -0.00001 0.00120 -0.00043 0.00076 2.09187 A25 2.05597 -0.00217 -0.00712 0.01195 0.00539 2.06135 A26 2.05203 -0.00187 -0.01074 0.01248 0.00230 2.05432 A27 2.00500 -0.00037 -0.01592 0.01500 -0.00025 2.00475 A28 1.73212 0.04425 0.01448 0.01470 0.02916 1.76129 A29 2.33798 -0.02264 -0.00997 -0.00778 -0.01776 2.32021 A30 2.21303 -0.02160 -0.00446 -0.00687 -0.01134 2.20169 A31 1.98727 0.00133 -0.00352 0.00365 0.00012 1.98739 D1 -0.84263 -0.01443 -0.01257 0.00055 -0.01203 -0.85466 D2 2.29340 -0.01438 -0.01097 -0.00014 -0.01112 2.28228 D3 0.87014 0.01441 0.00802 -0.00351 0.00451 0.87465 D4 -2.27702 0.01446 0.00961 -0.00420 0.00543 -2.27159 D5 3.09901 -0.00004 0.00395 -0.00078 0.00318 3.10218 D6 -0.04815 0.00001 0.00555 -0.00146 0.00409 -0.04406 D7 -2.29193 0.00686 0.04923 -0.07034 -0.02099 -2.31292 D8 0.22609 -0.00045 -0.00785 -0.00085 -0.00880 0.21730 D9 1.90710 0.00875 0.04399 -0.06878 -0.02469 1.88241 D10 -1.85807 0.00144 -0.01309 0.00071 -0.01250 -1.87057 D11 0.04473 -0.00195 0.03266 -0.06823 -0.03546 0.00927 D12 2.56275 -0.00926 -0.02442 0.00126 -0.02327 2.53949 D13 -2.16411 -0.00195 -0.00161 0.01800 0.01641 -2.14770 D14 0.98905 -0.00264 -0.01004 0.01357 0.00351 0.99255 D15 -0.04387 -0.00176 0.00250 0.01739 0.01993 -0.02394 D16 3.10929 -0.00246 -0.00593 0.01296 0.00702 3.11631 D17 1.87323 0.00576 0.00531 0.01521 0.02052 1.89376 D18 -1.25680 0.00506 -0.00312 0.01077 0.00762 -1.24918 D19 3.13649 -0.00000 -0.00031 0.00094 0.00063 3.13712 D20 -0.00236 -0.00005 -0.00232 0.00193 -0.00040 -0.00276 D21 0.00048 -0.00005 -0.00191 0.00162 -0.00029 0.00019 D22 -3.13837 -0.00010 -0.00392 0.00261 -0.00131 -3.13968 D23 -3.13489 0.00000 0.00030 -0.00087 -0.00057 -3.13546 D24 0.00433 -0.00001 -0.00076 -0.00002 -0.00079 0.00354 D25 0.00126 0.00005 0.00185 -0.00154 0.00031 0.00157 D26 3.14048 0.00003 0.00079 -0.00069 0.00009 3.14057 D27 -0.00098 0.00002 0.00064 -0.00071 -0.00006 -0.00104 D28 3.13997 0.00001 0.00048 -0.00061 -0.00013 3.13983 D29 3.13793 0.00006 0.00261 -0.00167 0.00094 3.13887 D30 -0.00431 0.00006 0.00245 -0.00158 0.00087 -0.00344 D31 -0.00026 0.00002 0.00069 -0.00031 0.00039 0.00013 D32 -3.14035 -0.00001 -0.00010 -0.00000 -0.00010 -3.14046 D33 -3.14120 0.00003 0.00086 -0.00040 0.00046 -3.14074 D34 0.00189 -0.00001 0.00007 -0.00010 -0.00003 0.00186 D35 0.00199 -0.00003 -0.00075 0.00039 -0.00036 0.00163 D36 -3.13907 -0.00002 -0.00072 0.00049 -0.00022 -3.13929 D37 -3.14110 0.00001 0.00005 0.00009 0.00013 -3.14097 D38 0.00103 0.00001 0.00008 0.00019 0.00027 0.00130 D39 -0.00250 -0.00001 -0.00053 0.00054 0.00001 -0.00249 D40 3.14146 0.00001 0.00054 -0.00030 0.00024 -3.14149 D41 3.13856 -0.00001 -0.00056 0.00044 -0.00012 3.13844 D42 -0.00066 0.00001 0.00051 -0.00041 0.00010 -0.00056 D43 3.13848 0.00058 0.00628 0.00136 0.00759 -3.13712 D44 0.01114 -0.00062 -0.00412 -0.00422 -0.00829 0.00284 Item Value Threshold Converged? Maximum Force 0.044251 0.000450 NO RMS Force 0.009680 0.000300 NO Maximum Displacement 0.096856 0.001800 NO RMS Displacement 0.022061 0.001200 NO Predicted change in Energy=-4.432752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005001 0.005238 0.007256 2 6 0 0.003900 0.001796 1.515216 3 6 0 1.195869 0.004187 2.243107 4 6 0 1.164973 0.006294 3.631865 5 6 0 -0.054117 0.007284 4.304361 6 6 0 -1.243042 0.006004 3.583400 7 6 0 -1.214748 0.001773 2.192789 8 1 0 -2.143002 0.000884 1.634579 9 1 0 -2.194131 0.008918 4.100585 10 1 0 -0.075456 0.009991 5.386929 11 1 0 2.093625 0.006487 4.188243 12 1 0 2.155085 0.006030 1.738453 13 6 0 0.872470 1.010071 -0.798910 14 1 0 0.405144 1.547462 -1.615072 15 1 0 1.628565 1.567936 -0.260097 16 6 0 0.844647 -0.990243 -0.726203 17 8 0 1.573759 -0.212422 -1.442871 18 8 0 0.894639 -2.255121 -0.709618 19 1 0 1.567037 -2.632911 -1.312459 20 1 0 -1.014578 -0.037566 -0.379617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507965 0.000000 3 C 2.533219 1.396646 0.000000 4 C 3.805697 2.414189 1.389103 0.000000 5 C 4.297512 2.789753 2.410651 1.392276 0.000000 6 C 3.787667 2.415009 2.782926 2.408503 1.390442 7 C 2.502870 1.394349 2.411144 2.781013 2.409529 8 H 2.694831 2.150218 3.393873 3.864179 3.389870 9 H 4.646670 3.393453 3.865533 3.391649 2.149695 10 H 5.380277 3.872535 3.391153 2.149169 1.082782 11 H 4.673650 3.392940 2.142317 1.082567 2.150879 12 H 2.760418 2.162741 1.083870 2.136663 3.385920 13 C 1.553093 2.669497 3.220289 4.552460 5.282757 14 H 2.273877 3.514084 4.229951 5.521131 6.133739 15 H 2.269243 2.871248 2.983046 4.219124 5.108946 16 C 1.494640 2.591323 3.151040 4.482014 5.206670 17 O 2.147381 3.355686 3.711625 5.095870 5.977368 18 O 2.532702 3.291955 3.730120 4.902606 5.581988 19 H 3.337878 4.169032 4.442309 5.619021 6.414627 20 H 1.091350 2.151567 3.430234 4.565562 4.781647 6 7 8 9 10 6 C 0.000000 7 C 1.390905 0.000000 8 H 2.146592 1.083169 0.000000 9 H 1.082617 2.144511 2.466550 0.000000 10 H 2.148486 3.391251 4.284269 2.478602 0.000000 11 H 3.391045 3.863572 4.946740 4.288652 2.478260 12 H 3.866665 3.400326 4.299345 4.949278 4.276296 13 C 4.968721 3.784628 4.004173 5.866124 6.337455 14 H 5.667162 4.417354 4.409669 6.464680 7.184902 15 H 5.045615 4.068654 4.502240 6.004922 6.100802 16 C 4.891179 3.707522 3.934675 5.790542 6.262383 17 O 5.765890 4.586903 4.830167 6.706407 7.029620 18 O 5.302109 4.238756 4.451076 6.148530 6.575690 19 H 6.231361 5.192943 5.420913 7.101176 7.386780 20 H 3.969836 2.580483 2.309070 4.633112 5.842711 11 12 13 14 15 11 H 0.000000 12 H 2.450561 0.000000 13 C 5.231644 3.015197 0.000000 14 H 6.237310 4.084659 1.083191 0.000000 15 H 4.737313 2.590555 1.083149 1.825687 0.000000 16 C 5.167707 2.963838 2.001828 2.724553 2.715890 17 O 5.659296 3.241371 1.549510 2.119553 2.138138 18 O 5.526434 3.562945 3.266487 3.939427 3.918734 19 H 6.123842 4.076503 3.743991 4.349377 4.331093 20 H 5.525234 3.812465 2.198704 2.460543 3.094855 16 17 18 19 20 16 C 0.000000 17 O 1.284610 0.000000 18 O 1.265974 2.274089 0.000000 19 H 1.887830 2.424008 0.978909 0.000000 20 H 2.117647 2.803671 2.944750 3.777664 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 -0.972066 0.745352 -0.233567 2 6 0 0.470439 0.320788 -0.120061 3 6 0 0.857832 -1.003327 -0.337469 4 6 0 2.194758 -1.365228 -0.231339 5 6 0 3.154605 -0.409586 0.090957 6 6 0 2.773198 0.909936 0.307105 7 6 0 1.434895 1.274386 0.203490 8 1 0 1.141604 2.303306 0.372482 9 1 0 3.515170 1.658018 0.555924 10 1 0 4.196197 -0.694066 0.172035 11 1 0 2.486101 -2.394142 -0.399878 12 1 0 0.126367 -1.761639 -0.591823 13 6 0 -1.835942 0.355058 -1.463805 14 1 0 -2.424651 1.129435 -1.940317 15 1 0 -1.443100 -0.397372 -2.136662 16 6 0 -2.022896 -0.031964 0.491336 17 8 0 -2.795177 -0.362099 -0.480680 18 8 0 -2.186769 -0.331887 1.710304 19 1 0 -2.987798 -0.867681 1.882179 20 1 0 -1.083267 1.803535 0.009184 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5433446 0.6645793 0.6595975 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 577.6057246935 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 -0.972066 0.745352 -0.233567 2 C 2 1.9255 1.100 0.470439 0.320788 -0.120061 3 C 3 1.9255 1.100 0.857832 -1.003327 -0.337469 4 C 4 1.9255 1.100 2.194758 -1.365228 -0.231339 5 C 5 1.9255 1.100 3.154605 -0.409586 0.090957 6 C 6 1.9255 1.100 2.773198 0.909936 0.307105 7 C 7 1.9255 1.100 1.434895 1.274386 0.203490 8 H 8 1.4430 1.100 1.141604 2.303306 0.372482 9 H 9 1.4430 1.100 3.515170 1.658018 0.555924 10 H 10 1.4430 1.100 4.196197 -0.694066 0.172035 11 H 11 1.4430 1.100 2.486101 -2.394142 -0.399878 12 H 12 1.4430 1.100 0.126367 -1.761639 -0.591823 13 C 13 1.9255 1.100 -1.835942 0.355058 -1.463805 14 H 14 1.4430 1.100 -2.424651 1.129435 -1.940317 15 H 15 1.4430 1.100 -1.443100 -0.397372 -2.136662 16 C 16 1.9255 1.100 -2.022896 -0.031964 0.491336 17 O 17 1.7500 1.100 -2.795177 -0.362099 -0.480680 18 O 18 1.7500 1.100 -2.186769 -0.331887 1.710304 19 H 19 1.4430 1.100 -2.987798 -0.867681 1.882179 20 H 20 1.4430 1.100 -1.083267 1.803535 0.009184 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.98D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556668/Gau-26295.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999743 0.022678 -0.000218 0.000104 Ang= 2.60 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999989 0.004610 -0.000473 0.000425 Ang= 0.53 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= 8376723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 887. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 805 485. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 887. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1063 340. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -498.759176673 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0042 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 0.000217900 -0.000744239 -0.002423575 2 6 0.000256993 0.000421593 0.000024945 3 6 0.000219446 0.000035519 -0.000114038 4 6 0.000060389 0.000020494 0.000099135 5 6 0.000034684 0.000019645 0.000103944 6 6 -0.000065595 -0.000002676 0.000002459 7 6 -0.000200861 -0.000136938 -0.000240718 8 1 -0.000182112 0.000015751 -0.000105267 9 1 -0.000191376 0.000015176 0.000045373 10 1 -0.000012084 -0.000012586 0.000202124 11 1 0.000179832 0.000006871 0.000075649 12 1 0.000248771 -0.000162891 -0.000119071 13 6 0.005334582 -0.004026093 -0.006094673 14 1 -0.001940702 0.002551227 0.002840050 15 1 -0.000909839 0.000796217 0.000466092 16 6 0.002311544 0.000615840 -0.000663634 17 8 -0.004323855 0.001714058 0.005144397 18 8 -0.000897745 -0.001394680 0.000827259 19 1 0.000174984 0.000210175 -0.000183874 20 1 -0.000314954 0.000057537 0.000113424 ------------------------------------------------------------------- Cartesian Forces: Max 0.006094673 RMS 0.001668072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008113522 RMS 0.001390834 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 4 2 DE= 6.58D-05 DEPred=-4.43D-04 R=-1.49D-01 Trust test=-1.49D-01 RLast= 1.47D-01 DXMaxT set to 7.50D-02 ITU= -1 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54323. Iteration 1 RMS(Cart)= 0.00913215 RMS(Int)= 0.00017734 Iteration 2 RMS(Cart)= 0.00017008 RMS(Int)= 0.00005209 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84964 -0.00003 -0.00035 0.00000 -0.00035 2.84929 R2 2.93492 0.00239 0.00417 0.00000 0.00417 2.93909 R3 2.82446 -0.00480 -0.00086 0.00000 -0.00086 2.82360 R4 2.06235 0.00025 0.00014 0.00000 0.00014 2.06249 R5 2.63928 0.00037 -0.00003 0.00000 -0.00003 2.63925 R6 2.63494 0.00020 -0.00030 0.00000 -0.00030 2.63464 R7 2.62502 0.00032 -0.00011 0.00000 -0.00011 2.62491 R8 2.04822 0.00027 0.00008 0.00000 0.00008 2.04830 R9 2.63102 0.00035 -0.00014 0.00000 -0.00014 2.63088 R10 2.04575 0.00019 0.00014 0.00000 0.00014 2.04590 R11 2.62755 0.00038 -0.00008 0.00000 -0.00008 2.62748 R12 2.04616 0.00020 0.00014 0.00000 0.00014 2.04630 R13 2.62843 0.00021 -0.00012 0.00000 -0.00012 2.62831 R14 2.04585 0.00019 0.00013 0.00000 0.00013 2.04598 R15 2.04689 0.00021 0.00012 0.00000 0.00012 2.04702 R16 2.04693 -0.00003 0.00032 0.00000 0.00032 2.04725 R17 2.04686 0.00000 0.00042 0.00000 0.00042 2.04727 R18 2.42756 -0.00428 -0.00013 0.00000 -0.00013 2.42743 R19 2.39234 0.00116 0.00102 0.00000 0.00102 2.39336 R20 1.84987 0.00016 0.00081 0.00000 0.00081 1.85068 A1 2.11877 0.00074 -0.00155 0.00000 -0.00155 2.11722 A2 2.08244 -0.00034 -0.00108 0.00000 -0.00108 2.08136 A3 1.93234 -0.00039 -0.00102 0.00000 -0.00102 1.93132 A4 1.43278 -0.00122 0.00500 0.00000 0.00500 1.43778 A5 1.94248 0.00000 -0.00001 0.00000 -0.00000 1.94247 A6 1.90154 0.00119 -0.00002 0.00000 -0.00001 1.90153 A7 2.11828 0.00011 -0.00001 0.00000 -0.00001 2.11827 A8 2.07897 -0.00032 -0.00053 0.00000 -0.00053 2.07844 A9 2.08593 0.00022 0.00054 0.00000 0.00054 2.08647 A10 2.09678 -0.00015 -0.00034 0.00000 -0.00034 2.09644 A11 2.10905 0.00008 -0.00014 0.00000 -0.00014 2.10891 A12 2.07735 0.00006 0.00048 0.00000 0.00048 2.07784 A13 2.09714 -0.00002 -0.00001 0.00000 -0.00001 2.09713 A14 2.08833 -0.00002 -0.00011 0.00000 -0.00011 2.08822 A15 2.09772 0.00004 0.00012 0.00000 0.00012 2.09783 A16 2.09238 0.00004 0.00011 0.00000 0.00011 2.09249 A17 2.09460 -0.00001 -0.00004 0.00000 -0.00004 2.09457 A18 2.09620 -0.00003 -0.00007 0.00000 -0.00007 2.09613 A19 2.09556 0.00002 0.00008 0.00000 0.00008 2.09564 A20 2.09842 0.00005 0.00008 0.00000 0.00008 2.09850 A21 2.08920 -0.00006 -0.00016 0.00000 -0.00016 2.08904 A22 2.09858 -0.00010 -0.00038 0.00000 -0.00038 2.09820 A23 2.09274 0.00006 -0.00002 0.00000 -0.00002 2.09272 A24 2.09187 0.00005 0.00040 0.00000 0.00040 2.09226 A25 2.06135 -0.00190 -0.00774 0.00000 -0.00748 2.05387 A26 2.05432 -0.00036 -0.00851 0.00000 -0.00825 2.04607 A27 2.00475 0.00022 -0.01063 0.00000 -0.01031 1.99444 A28 1.76129 -0.00811 -0.00605 0.00000 -0.00605 1.75523 A29 2.32021 0.00316 0.00291 0.00000 0.00291 2.32312 A30 2.20169 0.00495 0.00314 0.00000 0.00314 2.20483 A31 1.98739 -0.00055 -0.00245 0.00000 -0.00245 1.98494 D1 -0.85466 0.00056 -0.00196 0.00000 -0.00196 -0.85663 D2 2.28228 0.00059 -0.00138 0.00000 -0.00138 2.28090 D3 0.87465 -0.00083 0.00297 0.00000 0.00297 0.87762 D4 -2.27159 -0.00081 0.00355 0.00000 0.00355 -2.26804 D5 3.10218 0.00021 0.00095 0.00000 0.00095 3.10313 D6 -0.04406 0.00023 0.00153 0.00000 0.00153 -0.04253 D7 -2.31292 0.00213 0.04470 0.00000 0.04476 -2.26816 D8 0.21730 -0.00122 -0.00053 0.00000 -0.00058 0.21671 D9 1.88241 0.00316 0.04316 0.00000 0.04322 1.92562 D10 -1.87057 -0.00019 -0.00206 0.00000 -0.00212 -1.87269 D11 0.00927 0.00233 0.04135 0.00000 0.04141 0.05068 D12 2.53949 -0.00102 -0.00388 0.00000 -0.00393 2.53555 D13 -2.14770 0.00066 -0.01000 0.00000 -0.01001 -2.15770 D14 0.99255 0.00020 -0.00870 0.00000 -0.00870 0.98386 D15 -0.02394 0.00076 -0.00913 0.00000 -0.00913 -0.03307 D16 3.11631 0.00030 -0.00782 0.00000 -0.00782 3.10849 D17 1.89376 0.00035 -0.00756 0.00000 -0.00756 1.88620 D18 -1.24918 -0.00011 -0.00625 0.00000 -0.00625 -1.25543 D19 3.13712 -0.00004 -0.00055 0.00000 -0.00055 3.13656 D20 -0.00276 -0.00007 -0.00136 0.00000 -0.00136 -0.00412 D21 0.00019 -0.00006 -0.00113 0.00000 -0.00113 -0.00094 D22 -3.13968 -0.00009 -0.00194 0.00000 -0.00194 3.14156 D23 -3.13546 0.00003 0.00051 0.00000 0.00051 -3.13495 D24 0.00354 0.00000 -0.00009 0.00000 -0.00009 0.00345 D25 0.00157 0.00005 0.00108 0.00000 0.00108 0.00265 D26 3.14057 0.00002 0.00048 0.00000 0.00048 3.14105 D27 -0.00104 0.00003 0.00047 0.00000 0.00047 -0.00057 D28 3.13983 0.00002 0.00039 0.00000 0.00039 3.14023 D29 3.13887 0.00006 0.00126 0.00000 0.00126 3.14012 D30 -0.00344 0.00005 0.00118 0.00000 0.00118 -0.00226 D31 0.00013 0.00001 0.00026 0.00000 0.00026 0.00039 D32 -3.14046 -0.00001 -0.00001 0.00000 -0.00001 -3.14047 D33 -3.14074 0.00002 0.00033 0.00000 0.00033 -3.14041 D34 0.00186 0.00000 0.00006 0.00000 0.00006 0.00192 D35 0.00163 -0.00002 -0.00031 0.00000 -0.00031 0.00132 D36 -3.13929 -0.00001 -0.00036 0.00000 -0.00036 -3.13965 D37 -3.14097 -0.00000 -0.00004 0.00000 -0.00004 -3.14101 D38 0.00130 0.00001 -0.00009 0.00000 -0.00009 0.00120 D39 -0.00249 -0.00001 -0.00036 0.00000 -0.00036 -0.00285 D40 -3.14149 0.00002 0.00024 0.00000 0.00024 -3.14125 D41 3.13844 -0.00002 -0.00031 0.00000 -0.00031 3.13813 D42 -0.00056 0.00001 0.00029 0.00000 0.00029 -0.00027 D43 -3.13712 0.00029 0.00012 0.00000 0.00013 -3.13699 D44 0.00284 -0.00028 0.00172 0.00000 0.00172 0.00456 Item Value Threshold Converged? Maximum Force 0.008114 0.000450 NO RMS Force 0.001391 0.000300 NO Maximum Displacement 0.050832 0.001800 NO RMS Displacement 0.009157 0.001200 NO Predicted change in Energy=-1.445410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007584 0.002481 0.004952 2 6 0 0.005816 0.000568 1.512729 3 6 0 1.197461 0.003027 2.241122 4 6 0 1.165497 0.007221 3.629793 5 6 0 -0.054055 0.009680 4.301298 6 6 0 -1.242462 0.007466 3.579566 7 6 0 -1.213351 0.001209 2.189044 8 1 0 -2.141111 -0.000182 1.629887 9 1 0 -2.194000 0.011175 4.096067 10 1 0 -0.076199 0.014003 5.383918 11 1 0 2.093842 0.007822 4.186827 12 1 0 2.156862 0.002556 1.736724 13 6 0 0.876051 1.010086 -0.800936 14 1 0 0.391588 1.574361 -1.588688 15 1 0 1.627962 1.565303 -0.253166 16 6 0 0.844278 -0.997008 -0.725500 17 8 0 1.564690 -0.217431 -1.448902 18 8 0 0.897983 -2.262184 -0.703170 19 1 0 1.569555 -2.638870 -1.308319 20 1 0 -1.012351 -0.039195 -0.381310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507779 0.000000 3 C 2.533034 1.396632 0.000000 4 C 3.805293 2.413890 1.389045 0.000000 5 C 4.296794 2.789226 2.410531 1.392204 0.000000 6 C 3.786886 2.414552 2.782926 2.408482 1.390400 7 C 2.502187 1.394191 2.411374 2.781134 2.409493 8 H 2.693939 2.150121 3.394065 3.864367 3.390035 9 H 4.645887 3.393072 3.865604 3.391702 2.149764 10 H 5.379630 3.872080 3.391090 2.149141 1.082854 11 H 4.673390 3.392743 2.142263 1.082641 2.150946 12 H 2.760150 2.162678 1.083913 2.136946 3.386037 13 C 1.555300 2.670109 3.220495 4.552019 5.281922 14 H 2.271113 3.499205 4.217342 5.503400 6.110545 15 H 2.265979 2.863239 2.974477 4.209378 5.098263 16 C 1.494187 2.589951 3.150501 4.481098 5.204722 17 O 2.141642 3.353934 3.714800 5.099310 5.978019 18 O 2.534355 3.290322 3.726892 4.898605 5.577853 19 H 3.337839 4.167760 4.440338 5.616940 6.412389 20 H 1.091423 2.150728 3.429607 4.564442 4.779910 6 7 8 9 10 6 C 0.000000 7 C 1.390841 0.000000 8 H 2.146830 1.083235 0.000000 9 H 1.082687 2.144414 2.466773 0.000000 10 H 2.148464 3.391238 4.284485 2.478639 0.000000 11 H 3.391119 3.863768 4.947002 4.288804 2.478335 12 H 3.866716 3.400430 4.299301 4.949401 4.276530 13 C 4.968113 3.784628 4.004099 5.865465 6.336511 14 H 5.642352 4.395668 4.387820 6.437799 7.160361 15 H 5.035477 4.060029 4.494723 5.994876 6.089943 16 C 4.888461 3.704705 3.931165 5.787493 6.260544 17 O 5.763347 4.582571 4.822768 6.702737 7.030896 18 O 5.298551 4.236222 4.449258 6.145014 6.571354 19 H 6.229121 5.190966 5.418927 7.098906 7.384597 20 H 3.967830 2.578518 2.306628 4.630954 5.840981 11 12 13 14 15 11 H 0.000000 12 H 2.450919 0.000000 13 C 5.231188 3.015844 0.000000 14 H 6.221599 4.079845 1.083358 0.000000 15 H 4.728248 2.584875 1.083369 1.819979 0.000000 16 C 5.167402 2.963874 2.008762 2.749901 2.720790 17 O 5.664996 3.247657 1.549477 2.146212 2.147540 18 O 5.522234 3.559060 3.273803 3.969843 3.922375 19 H 6.121804 4.073616 3.748768 4.383779 4.334954 20 H 5.524358 3.812050 2.200714 2.456088 3.092263 16 17 18 19 20 16 C 0.000000 17 O 1.284540 0.000000 18 O 1.266512 2.276319 0.000000 19 H 1.887171 2.425521 0.979340 0.000000 20 H 2.117297 2.795114 2.948669 3.779404 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 -0.973552 0.748469 -0.216667 2 6 0 0.469031 0.322408 -0.112633 3 6 0 0.857379 -0.996010 -0.360707 4 6 0 2.194659 -1.358788 -0.263142 5 6 0 3.153378 -0.409958 0.081551 6 6 0 2.770596 0.903602 0.329037 7 6 0 1.432009 1.269116 0.234047 8 1 0 1.137321 2.293441 0.427215 9 1 0 3.511752 1.646411 0.595747 10 1 0 4.195354 -0.695144 0.155909 11 1 0 2.487059 -2.383231 -0.455834 12 1 0 0.126195 -1.748881 -0.631675 13 6 0 -1.835390 0.386920 -1.459838 14 1 0 -2.388323 1.186162 -1.938527 15 1 0 -1.432302 -0.348597 -2.145567 16 6 0 -2.022182 -0.044777 0.493075 17 8 0 -2.797102 -0.341462 -0.487496 18 8 0 -2.183159 -0.378589 1.704152 19 1 0 -2.986224 -0.916657 1.861235 20 1 0 -1.084323 1.801022 0.049914 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5389598 0.6649625 0.6602227 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 577.5801072387 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 -0.973552 0.748469 -0.216667 2 C 2 1.9255 1.100 0.469031 0.322408 -0.112633 3 C 3 1.9255 1.100 0.857379 -0.996010 -0.360707 4 C 4 1.9255 1.100 2.194659 -1.358788 -0.263142 5 C 5 1.9255 1.100 3.153378 -0.409958 0.081551 6 C 6 1.9255 1.100 2.770596 0.903602 0.329037 7 C 7 1.9255 1.100 1.432009 1.269116 0.234047 8 H 8 1.4430 1.100 1.137321 2.293441 0.427215 9 H 9 1.4430 1.100 3.511752 1.646411 0.595747 10 H 10 1.4430 1.100 4.195354 -0.695144 0.155909 11 H 11 1.4430 1.100 2.487059 -2.383231 -0.455834 12 H 12 1.4430 1.100 0.126195 -1.748881 -0.631675 13 C 13 1.9255 1.100 -1.835390 0.386920 -1.459838 14 H 14 1.4430 1.100 -2.388323 1.186162 -1.938527 15 H 15 1.4430 1.100 -1.432302 -0.348597 -2.145567 16 C 16 1.9255 1.100 -2.022182 -0.044777 0.493075 17 O 17 1.7500 1.100 -2.797102 -0.341462 -0.487496 18 O 18 1.7500 1.100 -2.183159 -0.378589 1.704152 19 H 19 1.4430 1.100 -2.986224 -0.916657 1.861235 20 H 20 1.4430 1.100 -1.084323 1.801022 0.049914 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.98D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556668/Gau-26295.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999944 0.010615 -0.000107 0.000045 Ang= 1.22 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999927 -0.012064 0.000111 -0.000059 Ang= -1.38 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= 8316675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1626 1295. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 313 157. Error on total polarization charges = 0.01091 SCF Done: E(RB3LYP) = -498.759375584 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0042 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 0.000026772 -0.000574986 -0.000836061 2 6 0.000017705 0.000315048 -0.000161626 3 6 0.000135521 0.000008953 -0.000108600 4 6 0.000221109 -0.000001998 0.000120064 5 6 -0.000000623 0.000020287 0.000230948 6 6 -0.000240433 -0.000019947 0.000067369 7 6 -0.000177554 -0.000043328 -0.000044792 8 1 -0.000152765 0.000018559 -0.000067825 9 1 -0.000143438 0.000014505 0.000057661 10 1 -0.000009038 -0.000005035 0.000156796 11 1 0.000129766 -0.000005587 0.000075468 12 1 0.000167726 -0.000068834 -0.000080725 13 6 0.002183243 -0.005561989 -0.002320657 14 1 -0.000295535 0.000161986 0.000479899 15 1 0.000331528 -0.000422687 -0.000210588 16 6 0.000947034 0.002308901 -0.000527510 17 8 -0.002643081 0.003968948 0.002862011 18 8 -0.000162895 -0.000179434 0.000232387 19 1 -0.000119237 0.000035765 0.000062123 20 1 -0.000215806 0.000030873 0.000013658 ------------------------------------------------------------------- Cartesian Forces: Max 0.005561989 RMS 0.001161325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008800154 RMS 0.001847372 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 4 2 5 ITU= 0 -1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00615 0.00708 0.01492 0.01656 Eigenvalues --- 0.02080 0.02110 0.02120 0.02131 0.02135 Eigenvalues --- 0.02139 0.02144 0.02148 0.03176 0.03388 Eigenvalues --- 0.03975 0.07138 0.09645 0.13275 0.15457 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16162 0.21999 0.22000 0.23416 Eigenvalues --- 0.24908 0.25022 0.25794 0.28847 0.31302 Eigenvalues --- 0.33674 0.34376 0.35157 0.35184 0.35238 Eigenvalues --- 0.35264 0.35285 0.35298 0.36814 0.41770 Eigenvalues --- 0.41895 0.45636 0.46235 0.46266 0.49629 Eigenvalues --- 0.50176 0.72886 0.77106 1.86327 RFO step: Lambda=-3.25977942D-04 EMin= 2.92590411D-03 Quartic linear search produced a step of -0.03891. Iteration 1 RMS(Cart)= 0.01714600 RMS(Int)= 0.00046403 Iteration 2 RMS(Cart)= 0.00048502 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84929 0.00025 -0.00001 0.00008 0.00006 2.84935 R2 2.93909 -0.00148 0.00014 -0.00599 -0.00585 2.93324 R3 2.82360 -0.00649 -0.00003 -0.00220 -0.00223 2.82137 R4 2.06249 0.00020 0.00000 -0.00059 -0.00058 2.06191 R5 2.63925 0.00036 -0.00000 -0.00074 -0.00074 2.63851 R6 2.63464 0.00042 -0.00001 -0.00032 -0.00033 2.63431 R7 2.62491 0.00038 -0.00000 -0.00055 -0.00056 2.62436 R8 2.04830 0.00019 0.00000 -0.00050 -0.00050 2.04780 R9 2.63088 0.00040 -0.00000 -0.00053 -0.00053 2.63035 R10 2.04590 0.00015 0.00000 -0.00059 -0.00059 2.04531 R11 2.62748 0.00040 -0.00000 -0.00063 -0.00063 2.62685 R12 2.04630 0.00016 0.00000 -0.00058 -0.00058 2.04572 R13 2.62831 0.00033 -0.00000 -0.00054 -0.00054 2.62777 R14 2.04598 0.00015 0.00000 -0.00058 -0.00057 2.04541 R15 2.04702 0.00016 0.00000 -0.00055 -0.00055 2.04647 R16 2.04725 -0.00013 0.00001 -0.00103 -0.00102 2.04623 R17 2.04727 -0.00010 0.00001 -0.00115 -0.00113 2.04614 R18 2.42743 -0.00068 -0.00000 -0.00152 -0.00153 2.42590 R19 2.39336 0.00013 0.00003 -0.00229 -0.00225 2.39111 R20 1.85068 -0.00013 0.00003 -0.00202 -0.00199 1.84869 A1 2.11722 0.00390 -0.00005 0.00320 0.00315 2.12036 A2 2.08136 0.00398 -0.00004 0.00217 0.00213 2.08350 A3 1.93132 -0.00225 -0.00003 0.00099 0.00095 1.93226 A4 1.43778 -0.00880 0.00016 -0.01103 -0.01086 1.42692 A5 1.94247 0.00085 -0.00000 -0.00043 -0.00043 1.94205 A6 1.90153 0.00146 -0.00000 0.00292 0.00291 1.90443 A7 2.11827 -0.00002 -0.00000 0.00018 0.00018 2.11845 A8 2.07844 0.00004 -0.00002 0.00063 0.00061 2.07905 A9 2.08647 -0.00001 0.00002 -0.00081 -0.00079 2.08568 A10 2.09644 0.00001 -0.00001 0.00052 0.00051 2.09694 A11 2.10891 -0.00000 -0.00000 0.00025 0.00024 2.10915 A12 2.07784 -0.00001 0.00002 -0.00077 -0.00075 2.07709 A13 2.09713 -0.00001 -0.00000 0.00001 0.00001 2.09714 A14 2.08822 -0.00000 -0.00000 0.00017 0.00017 2.08839 A15 2.09783 0.00001 0.00000 -0.00018 -0.00018 2.09766 A16 2.09249 0.00000 0.00000 -0.00017 -0.00017 2.09232 A17 2.09457 0.00000 -0.00000 0.00007 0.00007 2.09463 A18 2.09613 -0.00000 -0.00000 0.00011 0.00010 2.09623 A19 2.09564 -0.00001 0.00000 -0.00013 -0.00012 2.09552 A20 2.09850 0.00002 0.00000 -0.00010 -0.00010 2.09840 A21 2.08904 -0.00001 -0.00001 0.00023 0.00022 2.08926 A22 2.09820 0.00002 -0.00001 0.00058 0.00057 2.09876 A23 2.09272 0.00001 -0.00000 0.00005 0.00005 2.09277 A24 2.09226 -0.00003 0.00001 -0.00063 -0.00061 2.09165 A25 2.05387 -0.00047 -0.00026 -0.00153 -0.00179 2.05208 A26 2.04607 0.00027 -0.00029 0.00139 0.00111 2.04718 A27 1.99444 0.00015 -0.00036 0.00246 0.00211 1.99655 A28 1.75523 -0.00858 -0.00020 0.00349 0.00328 1.75851 A29 2.32312 0.00380 0.00010 -0.00198 -0.00190 2.32123 A30 2.20483 0.00478 0.00010 -0.00151 -0.00142 2.20341 A31 1.98494 0.00002 -0.00008 0.00351 0.00343 1.98838 D1 -0.85663 0.00310 -0.00006 0.00344 0.00338 -0.85325 D2 2.28090 0.00312 -0.00005 0.00369 0.00365 2.28454 D3 0.87762 -0.00333 0.00010 -0.00775 -0.00765 0.86997 D4 -2.26804 -0.00331 0.00012 -0.00750 -0.00739 -2.27542 D5 3.10313 0.00017 0.00003 -0.00053 -0.00050 3.10263 D6 -0.04253 0.00018 0.00005 -0.00028 -0.00024 -0.04277 D7 -2.26816 -0.00024 0.00146 0.05658 0.05804 -2.21012 D8 0.21671 -0.00026 -0.00002 0.06103 0.06101 0.27773 D9 1.92562 -0.00023 0.00141 0.06027 0.06169 1.98731 D10 -1.87269 -0.00024 -0.00007 0.06472 0.06466 -1.80803 D11 0.05068 0.00145 0.00135 0.06117 0.06252 0.11320 D12 2.53555 0.00143 -0.00012 0.06562 0.06549 2.60104 D13 -2.15770 0.00077 -0.00033 0.02261 0.02229 -2.13541 D14 0.98386 0.00054 -0.00028 0.01368 0.01339 0.99725 D15 -0.03307 0.00099 -0.00030 0.02039 0.02010 -0.01298 D16 3.10849 0.00076 -0.00026 0.01146 0.01120 3.11969 D17 1.88620 -0.00092 -0.00025 0.01640 0.01614 1.90234 D18 -1.25543 -0.00116 -0.00020 0.00746 0.00725 -1.24818 D19 3.13656 -0.00000 -0.00002 0.00063 0.00062 3.13718 D20 -0.00412 -0.00002 -0.00004 0.00093 0.00088 -0.00323 D21 -0.00094 -0.00002 -0.00004 0.00038 0.00034 -0.00060 D22 3.14156 -0.00004 -0.00006 0.00068 0.00061 -3.14101 D23 -3.13495 -0.00000 0.00002 -0.00066 -0.00065 -3.13559 D24 0.00345 -0.00001 -0.00000 -0.00034 -0.00034 0.00311 D25 0.00265 0.00002 0.00004 -0.00042 -0.00038 0.00227 D26 3.14105 0.00001 0.00002 -0.00009 -0.00007 3.14098 D27 -0.00057 0.00001 0.00002 -0.00017 -0.00016 -0.00073 D28 3.14023 0.00000 0.00001 -0.00025 -0.00024 3.13999 D29 3.14012 0.00003 0.00004 -0.00046 -0.00042 3.13970 D30 -0.00226 0.00002 0.00004 -0.00054 -0.00050 -0.00276 D31 0.00039 0.00001 0.00001 0.00000 0.00001 0.00040 D32 -3.14047 -0.00000 -0.00000 -0.00009 -0.00009 -3.14056 D33 -3.14041 0.00001 0.00001 0.00008 0.00009 -3.14032 D34 0.00192 0.00000 0.00000 -0.00002 -0.00002 0.00190 D35 0.00132 -0.00001 -0.00001 -0.00004 -0.00005 0.00127 D36 -3.13965 -0.00000 -0.00001 0.00013 0.00012 -3.13954 D37 -3.14101 -0.00000 -0.00000 0.00005 0.00005 -3.14095 D38 0.00120 0.00001 -0.00000 0.00022 0.00022 0.00142 D39 -0.00285 -0.00000 -0.00001 0.00025 0.00024 -0.00262 D40 -3.14125 0.00001 0.00001 -0.00008 -0.00007 -3.14133 D41 3.13813 -0.00001 -0.00001 0.00008 0.00007 3.13820 D42 -0.00027 0.00000 0.00001 -0.00025 -0.00024 -0.00051 D43 -3.13699 0.00012 0.00000 0.00424 0.00424 -3.13275 D44 0.00456 -0.00017 0.00006 -0.00666 -0.00660 -0.00204 Item Value Threshold Converged? Maximum Force 0.008800 0.000450 NO RMS Force 0.001847 0.000300 NO Maximum Displacement 0.099477 0.001800 NO RMS Displacement 0.017161 0.001200 NO Predicted change in Energy=-1.688301D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002529 -0.000650 0.004378 2 6 0 0.002147 0.000097 1.512191 3 6 0 1.193992 0.005122 2.239495 4 6 0 1.163758 0.010992 3.627903 5 6 0 -0.054705 0.012774 4.300802 6 6 0 -1.243607 0.008186 3.580539 7 6 0 -1.215832 0.000295 2.190285 8 1 0 -2.144221 -0.003010 1.632745 9 1 0 -2.194269 0.011464 4.098018 10 1 0 -0.075559 0.018318 5.383135 11 1 0 2.092437 0.013355 4.183773 12 1 0 2.152910 0.005616 1.734742 13 6 0 0.869173 0.999608 -0.806642 14 1 0 0.371069 1.600447 -1.557230 15 1 0 1.662009 1.512663 -0.276950 16 6 0 0.845576 -0.992121 -0.727283 17 8 0 1.578172 -0.209099 -1.433081 18 8 0 0.900108 -2.256175 -0.712319 19 1 0 1.576995 -2.631200 -1.310837 20 1 0 -1.017041 -0.044591 -0.381728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507813 0.000000 3 C 2.532857 1.396241 0.000000 4 C 3.805065 2.413648 1.388750 0.000000 5 C 4.296826 2.789219 2.410040 1.391923 0.000000 6 C 3.787065 2.414546 2.782139 2.407832 1.390067 7 C 2.502518 1.394018 2.410332 2.780164 2.408870 8 H 2.694462 2.149754 3.392916 3.863105 3.388931 9 H 4.645854 3.392768 3.864513 3.390775 2.149152 10 H 5.379358 3.871767 3.390341 2.148675 1.082549 11 H 4.672821 3.392173 2.141843 1.082332 2.150329 12 H 2.760133 2.162254 1.083651 2.136003 3.385009 13 C 1.552205 2.669783 3.220785 4.552947 5.283311 14 H 2.266704 3.481173 4.199688 5.480905 6.084285 15 H 2.263434 2.871241 2.970558 4.213211 5.113961 16 C 1.493007 2.590582 3.149231 4.480527 5.205954 17 O 2.142986 3.346975 3.698823 5.082689 5.965981 18 O 2.531146 3.293258 3.730018 4.903783 5.584907 19 H 3.335945 4.168136 4.438664 5.616324 6.414322 20 H 1.091115 2.151202 3.429569 4.564659 4.780739 6 7 8 9 10 6 C 0.000000 7 C 1.390555 0.000000 8 H 2.145958 1.082944 0.000000 9 H 1.082383 2.144041 2.465823 0.000000 10 H 2.147973 3.390405 4.283135 2.478004 0.000000 11 H 3.390148 3.862488 4.945431 4.287564 2.477641 12 H 3.865657 3.399408 4.298351 4.948038 4.275163 13 C 4.969318 3.785161 4.004547 5.866583 6.337885 14 H 5.615972 4.372940 4.367345 6.409965 7.132410 15 H 5.058289 4.081235 4.520132 6.022029 6.106454 16 C 4.891077 3.707627 3.935348 5.790628 6.261525 17 O 5.757259 4.580293 4.826798 6.698732 7.017645 18 O 5.305797 4.241930 4.454663 6.152780 6.578740 19 H 6.232793 5.194468 5.423976 7.103648 7.386484 20 H 3.969090 2.580074 2.308759 4.632184 5.841574 11 12 13 14 15 11 H 0.000000 12 H 2.449790 0.000000 13 C 5.231951 3.015731 0.000000 14 H 6.200087 4.068847 1.082818 0.000000 15 H 4.725595 2.561070 1.082769 1.820260 0.000000 16 C 5.165667 2.960771 1.993449 2.763218 2.672695 17 O 5.644732 3.226689 1.534953 2.178754 2.075603 18 O 5.526675 3.559961 3.257296 3.983376 3.869648 19 H 6.119648 4.069401 3.733362 4.407017 4.271738 20 H 5.524129 3.811896 2.197432 2.452510 3.100537 16 17 18 19 20 16 C 0.000000 17 O 1.283733 0.000000 18 O 1.265319 2.273717 0.000000 19 H 1.887350 2.425184 0.978286 0.000000 20 H 2.118151 2.804913 2.945480 3.779260 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 -0.972170 0.747806 -0.231488 2 6 0 0.469775 0.321628 -0.118935 3 6 0 0.855253 -1.003026 -0.333854 4 6 0 2.191488 -1.366379 -0.228618 5 6 0 3.152706 -0.411634 0.090711 6 6 0 2.773252 0.908345 0.305081 7 6 0 1.435623 1.274143 0.202216 8 1 0 1.144036 2.303556 0.369711 9 1 0 3.516263 1.655745 0.551825 10 1 0 4.193790 -0.697250 0.171204 11 1 0 2.481278 -2.395773 -0.395387 12 1 0 0.122762 -1.761056 -0.585144 13 6 0 -1.840124 0.355838 -1.457194 14 1 0 -2.347872 1.152045 -1.987046 15 1 0 -1.471852 -0.440083 -2.092232 16 6 0 -2.023722 -0.028341 0.490249 17 8 0 -2.785100 -0.366010 -0.486610 18 8 0 -2.192209 -0.327449 1.708107 19 1 0 -2.990933 -0.866340 1.877459 20 1 0 -1.081489 1.806544 0.008627 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5462992 0.6657345 0.6602860 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 578.1054546253 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 -0.972170 0.747806 -0.231488 2 C 2 1.9255 1.100 0.469775 0.321628 -0.118935 3 C 3 1.9255 1.100 0.855253 -1.003026 -0.333854 4 C 4 1.9255 1.100 2.191488 -1.366379 -0.228618 5 C 5 1.9255 1.100 3.152706 -0.411634 0.090711 6 C 6 1.9255 1.100 2.773252 0.908345 0.305081 7 C 7 1.9255 1.100 1.435623 1.274143 0.202216 8 H 8 1.4430 1.100 1.144036 2.303556 0.369711 9 H 9 1.4430 1.100 3.516263 1.655745 0.551825 10 H 10 1.4430 1.100 4.193790 -0.697250 0.171204 11 H 11 1.4430 1.100 2.481278 -2.395773 -0.395387 12 H 12 1.4430 1.100 0.122762 -1.761056 -0.585144 13 C 13 1.9255 1.100 -1.840124 0.355838 -1.457194 14 H 14 1.4430 1.100 -2.347872 1.152045 -1.987046 15 H 15 1.4430 1.100 -1.471852 -0.440083 -2.092232 16 C 16 1.9255 1.100 -2.023722 -0.028341 0.490249 17 O 17 1.7500 1.100 -2.785100 -0.366010 -0.486610 18 O 18 1.7500 1.100 -2.192209 -0.327449 1.708107 19 H 19 1.4430 1.100 -2.990933 -0.866340 1.877459 20 H 20 1.4430 1.100 -1.081489 1.806544 0.008627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.99D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/556668/Gau-26295.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999914 0.013085 0.000271 0.000445 Ang= 1.50 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= 8346672. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1649 569. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 283. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1299 211. Error on total polarization charges = 0.01091 SCF Done: E(RB3LYP) = -498.758667955 A.U. after 10 cycles NFock= 10 Conv=0.93D-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 0.000261183 -0.000478115 -0.002063417 2 6 0.000206386 0.000159389 -0.000011510 3 6 0.000419317 0.000057319 -0.000203927 4 6 0.000188645 0.000000649 0.000180378 5 6 0.000030015 0.000005968 0.000298165 6 6 -0.000186692 0.000030612 0.000090904 7 6 -0.000399012 -0.000115202 -0.000381810 8 1 -0.000314402 0.000001895 -0.000199501 9 1 -0.000341455 0.000015533 0.000115226 10 1 -0.000014256 -0.000005192 0.000368464 11 1 0.000328639 0.000005986 0.000150720 12 1 0.000375653 -0.000094324 -0.000184112 13 6 0.009150168 0.001025936 0.005058479 14 1 0.001484222 -0.002146243 -0.003043328 15 1 -0.004170960 0.004788320 0.002993207 16 6 0.001684572 -0.001406232 0.000644476 17 8 -0.008150790 -0.000045432 -0.004435093 18 8 -0.000679515 -0.001644590 0.001252305 19 1 0.000506197 -0.000105271 -0.000604093 20 1 -0.000377915 -0.000051006 -0.000025531 ------------------------------------------------------------------- Cartesian Forces: Max 0.009150168 RMS 0.002155055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009205360 RMS 0.002029600 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 4 2 6 5 DE= 7.08D-04 DEPred=-1.69D-04 R=-4.19D+00 Trust test=-4.19D+00 RLast= 1.59D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00473 0.00615 0.01332 0.01491 0.01967 Eigenvalues --- 0.02084 0.02110 0.02120 0.02131 0.02135 Eigenvalues --- 0.02139 0.02144 0.02148 0.03386 0.03506 Eigenvalues --- 0.06137 0.07485 0.09669 0.15181 0.15800 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16077 0.21999 0.22000 0.23410 0.23826 Eigenvalues --- 0.24951 0.25117 0.25806 0.28690 0.31266 Eigenvalues --- 0.33631 0.34412 0.35145 0.35189 0.35217 Eigenvalues --- 0.35254 0.35284 0.35298 0.37276 0.41774 Eigenvalues --- 0.41892 0.45635 0.46227 0.46256 0.48321 Eigenvalues --- 0.50098 0.72630 0.76109 1.08237 RFO step: Lambda=-7.30324509D-04 EMin= 4.73367598D-03 Quartic linear search produced a step of -0.83439. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.972 Iteration 1 RMS(Cart)= 0.02201884 RMS(Int)= 0.00072549 Iteration 2 RMS(Cart)= 0.00065386 RMS(Int)= 0.00026956 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00026956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84935 0.00022 -0.00005 0.00257 0.00252 2.85187 R2 2.93324 0.00335 0.00488 -0.00605 -0.00117 2.93207 R3 2.82137 -0.00007 0.00186 -0.00665 -0.00479 2.81659 R4 2.06191 0.00036 0.00049 0.00148 0.00197 2.06387 R5 2.63851 0.00071 0.00062 0.00248 0.00309 2.64161 R6 2.63431 0.00052 0.00027 0.00295 0.00322 2.63753 R7 2.62436 0.00065 0.00047 0.00250 0.00296 2.62732 R8 2.04780 0.00042 0.00041 0.00151 0.00192 2.04972 R9 2.63035 0.00070 0.00044 0.00269 0.00313 2.63348 R10 2.04531 0.00036 0.00049 0.00124 0.00172 2.04703 R11 2.62685 0.00073 0.00053 0.00260 0.00313 2.62997 R12 2.04572 0.00037 0.00048 0.00127 0.00176 2.04748 R13 2.62777 0.00056 0.00045 0.00233 0.00278 2.63055 R14 2.04541 0.00036 0.00048 0.00126 0.00173 2.04714 R15 2.04647 0.00037 0.00046 0.00131 0.00176 2.04823 R16 2.04623 0.00024 0.00085 0.00037 0.00122 2.04745 R17 2.04614 0.00067 0.00095 0.00047 0.00141 2.04755 R18 2.42590 -0.00224 0.00127 -0.00079 0.00048 2.42638 R19 2.39111 0.00174 0.00188 -0.00043 0.00145 2.39256 R20 1.84869 0.00077 0.00166 -0.00032 0.00134 1.85003 A1 2.12036 -0.00638 -0.00262 0.00134 -0.00126 2.11911 A2 2.08350 0.00254 -0.00178 0.00915 0.00730 2.09079 A3 1.93226 0.00091 -0.00079 0.00215 0.00133 1.93360 A4 1.42692 0.00368 0.00906 -0.02933 -0.02025 1.40666 A5 1.94205 0.00365 0.00035 0.00706 0.00739 1.94944 A6 1.90443 -0.00390 -0.00242 0.00422 0.00182 1.90625 A7 2.11845 0.00015 -0.00015 -0.00019 -0.00035 2.11810 A8 2.07905 -0.00040 -0.00051 0.00080 0.00029 2.07934 A9 2.08568 0.00025 0.00066 -0.00059 0.00006 2.08574 A10 2.09694 -0.00017 -0.00042 0.00033 -0.00010 2.09685 A11 2.10915 0.00010 -0.00020 0.00010 -0.00010 2.10905 A12 2.07709 0.00007 0.00063 -0.00043 0.00020 2.07729 A13 2.09714 -0.00001 -0.00001 0.00002 0.00001 2.09715 A14 2.08839 -0.00003 -0.00014 -0.00009 -0.00022 2.08816 A15 2.09766 0.00004 0.00015 0.00007 0.00022 2.09787 A16 2.09232 0.00003 0.00014 -0.00008 0.00006 2.09238 A17 2.09463 -0.00000 -0.00006 0.00005 -0.00000 2.09463 A18 2.09623 -0.00002 -0.00009 0.00003 -0.00006 2.09617 A19 2.09552 0.00003 0.00010 -0.00015 -0.00005 2.09547 A20 2.09840 0.00005 0.00008 0.00022 0.00030 2.09871 A21 2.08926 -0.00008 -0.00019 -0.00007 -0.00025 2.08901 A22 2.09876 -0.00013 -0.00047 0.00048 0.00001 2.09877 A23 2.09277 0.00005 -0.00004 0.00016 0.00012 2.09289 A24 2.09165 0.00007 0.00051 -0.00065 -0.00013 2.09152 A25 2.05208 0.00192 0.00149 -0.01841 -0.01819 2.03389 A26 2.04718 -0.00277 -0.00093 -0.01760 -0.01981 2.02737 A27 1.99655 -0.00024 -0.00176 -0.01828 -0.02174 1.97481 A28 1.75851 -0.00293 -0.00274 -0.00676 -0.00956 1.74896 A29 2.32123 0.00097 0.00158 0.00136 0.00288 2.32410 A30 2.20341 0.00200 0.00119 0.00551 0.00663 2.21004 A31 1.98838 -0.00040 -0.00286 0.00388 0.00102 1.98940 D1 -0.85325 -0.00083 -0.00282 0.01341 0.01059 -0.84266 D2 2.28454 -0.00082 -0.00304 0.01611 0.01307 2.29762 D3 0.86997 0.00169 0.00639 -0.01876 -0.01239 0.85758 D4 -2.27542 0.00170 0.00616 -0.01605 -0.00991 -2.28533 D5 3.10263 -0.00079 0.00042 -0.00198 -0.00155 3.10108 D6 -0.04277 -0.00078 0.00020 0.00072 0.00093 -0.04183 D7 -2.21012 -0.00060 -0.04843 0.05993 0.01119 -2.19893 D8 0.27773 -0.00235 -0.05091 -0.02996 -0.08051 0.19722 D9 1.98731 -0.00475 -0.05147 0.06706 0.01520 2.00251 D10 -1.80803 -0.00650 -0.05395 -0.02282 -0.07649 -1.88452 D11 0.11320 -0.00179 -0.05216 0.07338 0.02091 0.13411 D12 2.60104 -0.00354 -0.05464 -0.01651 -0.07078 2.53026 D13 -2.13541 -0.00435 -0.01860 -0.03727 -0.05583 -2.19125 D14 0.99725 0.00021 -0.01117 -0.02224 -0.03342 0.96382 D15 -0.01298 -0.00921 -0.01677 -0.05087 -0.06764 -0.08062 D16 3.11969 -0.00464 -0.00935 -0.03584 -0.04523 3.07445 D17 1.90234 -0.00406 -0.01347 -0.05280 -0.06624 1.83610 D18 -1.24818 0.00051 -0.00605 -0.03777 -0.04383 -1.29201 D19 3.13718 -0.00003 -0.00051 0.00066 0.00014 3.13732 D20 -0.00323 -0.00004 -0.00074 -0.00103 -0.00176 -0.00500 D21 -0.00060 -0.00004 -0.00029 -0.00206 -0.00235 -0.00295 D22 -3.14101 -0.00005 -0.00051 -0.00374 -0.00426 3.13792 D23 -3.13559 0.00003 0.00054 -0.00079 -0.00025 -3.13584 D24 0.00311 0.00001 0.00028 -0.00157 -0.00129 0.00183 D25 0.00227 0.00003 0.00032 0.00187 0.00218 0.00446 D26 3.14098 0.00002 0.00006 0.00109 0.00115 -3.14106 D27 -0.00073 0.00001 0.00013 0.00070 0.00083 0.00010 D28 3.13999 0.00001 0.00020 0.00028 0.00048 3.14047 D29 3.13970 0.00003 0.00035 0.00235 0.00271 -3.14078 D30 -0.00276 0.00003 0.00042 0.00194 0.00235 -0.00041 D31 0.00040 0.00001 -0.00001 0.00087 0.00086 0.00126 D32 -3.14056 -0.00000 0.00008 -0.00033 -0.00025 -3.14081 D33 -3.14032 0.00001 -0.00007 0.00129 0.00122 -3.13910 D34 0.00190 -0.00000 0.00001 0.00009 0.00011 0.00201 D35 0.00127 -0.00001 0.00004 -0.00107 -0.00102 0.00025 D36 -3.13954 -0.00001 -0.00010 -0.00068 -0.00077 -3.14031 D37 -3.14095 0.00000 -0.00004 0.00013 0.00009 -3.14087 D38 0.00142 0.00000 -0.00018 0.00052 0.00034 0.00176 D39 -0.00262 -0.00001 -0.00020 -0.00031 -0.00051 -0.00312 D40 -3.14133 0.00000 0.00006 0.00047 0.00053 -3.14080 D41 3.13820 -0.00001 -0.00006 -0.00069 -0.00075 3.13744 D42 -0.00051 0.00000 0.00020 0.00008 0.00028 -0.00023 D43 -3.13275 -0.00285 -0.00353 -0.01089 -0.01448 3.13595 D44 -0.00204 0.00269 0.00551 0.00737 0.01293 0.01089 Item Value Threshold Converged? Maximum Force 0.009205 0.000450 NO RMS Force 0.002030 0.000300 NO Maximum Displacement 0.110658 0.001800 NO RMS Displacement 0.021978 0.001200 NO Predicted change in Energy=-4.228201D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004343 -0.006944 0.003407 2 6 0 0.002649 -0.001962 1.512544 3 6 0 1.195514 -0.003306 2.241336 4 6 0 1.164422 0.006508 3.631271 5 6 0 -0.055871 0.017606 4.304195 6 6 0 -1.245799 0.017343 3.582420 7 6 0 -1.217203 0.005714 2.190736 8 1 0 -2.146135 0.006298 1.632278 9 1 0 -2.197678 0.027137 4.099501 10 1 0 -0.077372 0.025974 5.387428 11 1 0 2.093658 0.004328 4.187987 12 1 0 2.155516 -0.012640 1.736547 13 6 0 0.889537 0.975963 -0.807609 14 1 0 0.384136 1.583751 -1.548594 15 1 0 1.634967 1.524005 -0.243701 16 6 0 0.848369 -0.990232 -0.732988 17 8 0 1.519615 -0.195400 -1.485511 18 8 0 0.933690 -2.253058 -0.701922 19 1 0 1.594853 -2.622616 -1.322180 20 1 0 -1.015571 -0.046380 -0.385209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509147 0.000000 3 C 2.535197 1.397879 0.000000 4 C 3.808853 2.416359 1.390317 0.000000 5 C 4.301280 2.792333 2.412839 1.393580 0.000000 6 C 3.791145 2.417309 2.785488 2.410740 1.391722 7 C 2.505343 1.395723 2.413265 2.783393 2.411545 8 H 2.697768 2.152133 3.396714 3.867267 3.392415 9 H 4.650596 3.396267 3.868780 3.394610 2.151588 10 H 5.384742 3.875810 3.393964 2.150934 1.083478 11 H 4.677186 3.395637 2.143868 1.083244 2.152708 12 H 2.762490 2.164516 1.084667 2.138367 3.388800 13 C 1.551587 2.669461 3.216932 4.551819 5.286094 14 H 2.254609 3.468514 4.188156 5.470607 6.074666 15 H 2.250289 2.842083 2.949780 4.188032 5.080505 16 C 1.490474 2.595060 3.152956 4.487776 5.215995 17 O 2.132708 3.365552 3.745842 5.133068 6.004018 18 O 2.531047 3.292132 3.713852 4.892385 5.585370 19 H 3.335961 4.175955 4.440596 5.624432 6.430533 20 H 1.092155 2.154115 3.433583 4.570260 4.787028 6 7 8 9 10 6 C 0.000000 7 C 1.392027 0.000000 8 H 2.147972 1.083877 0.000000 9 H 1.083301 2.145966 2.467849 0.000000 10 H 2.150197 3.393887 4.287344 2.480817 0.000000 11 H 3.393943 3.866628 4.950504 4.292308 2.480423 12 H 3.870025 3.403213 4.302956 4.953325 4.279745 13 C 4.975035 3.790753 4.013552 5.874597 6.341599 14 H 5.606927 4.363150 4.359883 6.402327 7.123768 15 H 5.020761 4.045561 4.485472 5.982740 6.073369 16 C 4.901377 3.715731 3.943933 5.802274 6.272891 17 O 5.777258 4.587528 4.816535 6.712686 7.059509 18 O 5.316059 4.253923 4.476439 6.169150 6.580001 19 H 6.252503 5.211176 5.443804 7.127348 7.404742 20 H 3.974814 2.584349 2.313267 4.638470 5.848828 11 12 13 14 15 11 H 0.000000 12 H 2.452279 0.000000 13 C 5.229719 3.008782 0.000000 14 H 6.190752 4.059360 1.083464 0.000000 15 H 4.707406 2.560006 1.083517 1.808561 0.000000 16 C 5.172610 2.960223 1.968041 2.739728 2.679464 17 O 5.705962 3.289290 1.492863 2.111555 2.124089 18 O 5.509312 3.529654 3.231052 3.967362 3.868845 19 H 6.124669 4.059818 3.702975 4.382992 4.284763 20 H 5.530280 3.815597 2.202963 2.443353 3.084070 16 17 18 19 20 16 C 0.000000 17 O 1.283986 0.000000 18 O 1.266086 2.278438 0.000000 19 H 1.889196 2.433868 0.978994 0.000000 20 H 2.118037 2.767678 2.961310 3.785396 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 -0.972698 0.756145 -0.170765 2 6 0 0.472237 0.327604 -0.093062 3 6 0 0.860643 -0.979972 -0.398758 4 6 0 2.199785 -1.346080 -0.323603 5 6 0 3.160835 -0.411372 0.056879 6 6 0 2.778167 0.891070 0.363639 7 6 0 1.437757 1.259499 0.290849 8 1 0 1.143915 2.275043 0.529842 9 1 0 3.520487 1.622719 0.658921 10 1 0 4.203871 -0.699019 0.113969 11 1 0 2.491668 -2.361827 -0.561255 12 1 0 0.128042 -1.722497 -0.696171 13 6 0 -1.846859 0.431933 -1.410987 14 1 0 -2.344110 1.269738 -1.885033 15 1 0 -1.427302 -0.271339 -2.120487 16 6 0 -2.026498 -0.070363 0.483376 17 8 0 -2.814366 -0.263839 -0.511838 18 8 0 -2.186925 -0.491110 1.666681 19 1 0 -3.000613 -1.020396 1.793948 20 1 0 -1.085830 1.796390 0.142118 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5695178 0.6635506 0.6564692 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 578.3088614082 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 -0.972698 0.756145 -0.170765 2 C 2 1.9255 1.100 0.472237 0.327604 -0.093062 3 C 3 1.9255 1.100 0.860643 -0.979972 -0.398758 4 C 4 1.9255 1.100 2.199785 -1.346080 -0.323603 5 C 5 1.9255 1.100 3.160835 -0.411372 0.056879 6 C 6 1.9255 1.100 2.778167 0.891070 0.363639 7 C 7 1.9255 1.100 1.437757 1.259499 0.290849 8 H 8 1.4430 1.100 1.143915 2.275043 0.529842 9 H 9 1.4430 1.100 3.520487 1.622719 0.658921 10 H 10 1.4430 1.100 4.203871 -0.699019 0.113969 11 H 11 1.4430 1.100 2.491668 -2.361827 -0.561255 12 H 12 1.4430 1.100 0.128042 -1.722497 -0.696171 13 C 13 1.9255 1.100 -1.846859 0.431933 -1.410987 14 H 14 1.4430 1.100 -2.344110 1.269738 -1.885033 15 H 15 1.4430 1.100 -1.427302 -0.271339 -2.120487 16 C 16 1.9255 1.100 -2.026498 -0.070363 0.483376 17 O 17 1.7500 1.100 -2.814366 -0.263839 -0.511838 18 O 18 1.7500 1.100 -2.186925 -0.491110 1.666681 19 H 19 1.4430 1.100 -3.000613 -1.020396 1.793948 20 H 20 1.4430 1.100 -1.085830 1.796390 0.142118 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.99D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556668/Gau-26295.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999676 -0.025467 0.000006 0.000276 Ang= -2.92 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999256 -0.038571 -0.000253 -0.000183 Ang= -4.42 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= 8167500. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1641 568. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1649 1641. Error on total polarization charges = 0.01091 SCF Done: E(RB3LYP) = -498.758665813 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 0.003499377 -0.000604534 0.003574756 2 6 -0.000428926 -0.000627162 0.000100285 3 6 -0.000454671 -0.000007821 0.000292218 4 6 -0.000558893 0.000004490 -0.000281762 5 6 0.000023181 -0.000054857 -0.000558546 6 6 0.000582527 0.000098861 -0.000267869 7 6 0.000545540 0.000096884 0.000081330 8 1 0.000232410 -0.000013051 0.000091263 9 1 0.000250614 -0.000006871 -0.000141046 10 1 0.000008478 0.000011417 -0.000287730 11 1 -0.000242863 -0.000006150 -0.000141188 12 1 -0.000320781 0.000164009 0.000195753 13 6 -0.009413532 0.017415092 0.001442322 14 1 0.000487712 0.000693818 -0.000552317 15 1 0.002032893 -0.001298628 -0.000926711 16 6 -0.004228253 -0.009200006 -0.001555621 17 8 0.006683833 -0.006461978 -0.000259596 18 8 0.000232501 0.000121060 -0.000129519 19 1 0.000278458 -0.000142371 -0.000002302 20 1 0.000790395 -0.000182202 -0.000673718 ------------------------------------------------------------------- Cartesian Forces: Max 0.017415092 RMS 0.003221285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020607502 RMS 0.003918202 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.02184431 RMS(Int)= 0.00066182 Iteration 2 RMS(Cart)= 0.00066792 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 1 3 4 2 7 6 5 DE= 7.08D-04 DEPred=-4.23D-04 R=-1.67D+00 Trust test=-1.67D+00 RLast= 1.59D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83439. Iteration 1 RMS(Cart)= 0.01433627 RMS(Int)= 0.00032497 Iteration 2 RMS(Cart)= 0.00033894 RMS(Int)= 0.00001507 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84935 0.00022 -0.00005 0.00000 0.00247 2.85182 R2 2.93324 0.00335 0.00488 0.00000 0.00371 2.93695 R3 2.82137 -0.00007 0.00186 0.00000 -0.00293 2.81845 R4 2.06191 0.00036 0.00049 0.00000 0.00245 2.06436 R5 2.63851 0.00071 0.00062 0.00000 0.00371 2.64222 R6 2.63431 0.00052 0.00027 0.00000 0.00350 2.63781 R7 2.62436 0.00065 0.00047 0.00000 0.00343 2.62778 R8 2.04780 0.00042 0.00041 0.00000 0.00233 2.05014 R9 2.63035 0.00070 0.00044 0.00000 0.00357 2.63393 R10 2.04531 0.00036 0.00049 0.00000 0.00221 2.04752 R11 2.62685 0.00073 0.00053 0.00000 0.00365 2.63050 R12 2.04572 0.00037 0.00048 0.00000 0.00224 2.04796 R13 2.62777 0.00056 0.00045 0.00000 0.00323 2.63100 R14 2.04541 0.00036 0.00048 0.00000 0.00221 2.04762 R15 2.04647 0.00037 0.00046 0.00000 0.00222 2.04869 R16 2.04623 0.00024 0.00085 0.00000 0.00207 2.04830 R17 2.04614 0.00067 0.00095 0.00000 0.00236 2.04850 R18 2.42590 -0.00224 0.00127 0.00000 0.00175 2.42766 R19 2.39111 0.00174 0.00188 0.00000 0.00333 2.39444 R20 1.84869 0.00077 0.00166 0.00000 0.00300 1.85169 A1 2.12036 -0.00638 -0.00262 0.00000 -0.00388 2.11648 A2 2.08350 0.00254 -0.00178 0.00000 0.00555 2.08905 A3 1.93226 0.00091 -0.00079 0.00000 0.00059 1.93285 A4 1.42692 0.00368 0.00906 0.00000 -0.01120 1.41571 A5 1.94205 0.00365 0.00035 0.00000 0.00775 1.94980 A6 1.90443 -0.00390 -0.00242 0.00000 -0.00059 1.90385 A7 2.11845 0.00015 -0.00015 0.00000 -0.00050 2.11795 A8 2.07905 -0.00040 -0.00051 0.00000 -0.00022 2.07883 A9 2.08568 0.00025 0.00066 0.00000 0.00072 2.08640 A10 2.09694 -0.00017 -0.00042 0.00000 -0.00052 2.09642 A11 2.10915 0.00010 -0.00020 0.00000 -0.00031 2.10885 A12 2.07709 0.00007 0.00063 0.00000 0.00083 2.07791 A13 2.09714 -0.00001 -0.00001 0.00000 -0.00000 2.09714 A14 2.08839 -0.00003 -0.00014 0.00000 -0.00036 2.08803 A15 2.09766 0.00004 0.00015 0.00000 0.00036 2.09802 A16 2.09232 0.00003 0.00014 0.00000 0.00020 2.09253 A17 2.09463 -0.00000 -0.00006 0.00000 -0.00006 2.09458 A18 2.09623 -0.00002 -0.00009 0.00000 -0.00015 2.09608 A19 2.09552 0.00003 0.00010 0.00000 0.00005 2.09557 A20 2.09840 0.00005 0.00008 0.00000 0.00039 2.09879 A21 2.08926 -0.00008 -0.00019 0.00000 -0.00044 2.08882 A22 2.09876 -0.00013 -0.00047 0.00000 -0.00046 2.09830 A23 2.09277 0.00005 -0.00004 0.00000 0.00008 2.09285 A24 2.09165 0.00007 0.00051 0.00000 0.00038 2.09203 A25 2.05208 0.00192 0.00149 0.00000 -0.01674 2.03534 A26 2.04718 -0.00277 -0.00093 0.00000 -0.02078 2.02640 A27 1.99655 -0.00024 -0.00176 0.00000 -0.02356 1.97299 A28 1.75851 -0.00293 -0.00274 0.00000 -0.01234 1.74617 A29 2.32123 0.00097 0.00158 0.00000 0.00441 2.32564 A30 2.20341 0.00200 0.00119 0.00000 0.00777 2.21118 A31 1.98838 -0.00040 -0.00286 0.00000 -0.00185 1.98653 D1 -0.85325 -0.00083 -0.00282 0.00000 0.00777 -0.84548 D2 2.28454 -0.00082 -0.00304 0.00000 0.01002 2.29457 D3 0.86997 0.00169 0.00639 0.00000 -0.00599 0.86398 D4 -2.27542 0.00170 0.00616 0.00000 -0.00374 -2.27916 D5 3.10263 -0.00079 0.00042 0.00000 -0.00113 3.10149 D6 -0.04277 -0.00078 0.00020 0.00000 0.00113 -0.04164 D7 -2.21012 -0.00060 -0.04843 0.00000 -0.03726 -2.24738 D8 0.27773 -0.00235 -0.05091 0.00000 -0.13141 0.14632 D9 1.98731 -0.00475 -0.05147 0.00000 -0.03627 1.95104 D10 -1.80803 -0.00650 -0.05395 0.00000 -0.13042 -1.93845 D11 0.11320 -0.00179 -0.05216 0.00000 -0.03127 0.08193 D12 2.60104 -0.00354 -0.05464 0.00000 -0.12542 2.47562 D13 -2.13541 -0.00435 -0.01860 0.00000 -0.07443 -2.20984 D14 0.99725 0.00021 -0.01117 0.00000 -0.04462 0.95263 D15 -0.01298 -0.00921 -0.01677 0.00000 -0.08440 -0.09738 D16 3.11969 -0.00464 -0.00935 0.00000 -0.05459 3.06509 D17 1.90234 -0.00406 -0.01347 0.00000 -0.07969 1.82265 D18 -1.24818 0.00051 -0.00605 0.00000 -0.04988 -1.29806 D19 3.13718 -0.00003 -0.00051 0.00000 -0.00037 3.13681 D20 -0.00323 -0.00004 -0.00074 0.00000 -0.00250 -0.00573 D21 -0.00060 -0.00004 -0.00029 0.00000 -0.00263 -0.00323 D22 3.14217 -0.00005 -0.00051 0.00000 -0.00477 3.13741 D23 -3.13559 0.00003 0.00054 0.00000 0.00029 -3.13530 D24 0.00311 0.00001 0.00028 0.00000 -0.00100 0.00211 D25 0.00227 0.00003 0.00032 0.00000 0.00250 0.00478 D26 -3.14221 0.00002 0.00006 0.00000 0.00121 -3.14100 D27 -0.00073 0.00001 0.00013 0.00000 0.00096 0.00023 D28 3.13999 0.00001 0.00020 0.00000 0.00068 3.14067 D29 -3.14348 0.00003 0.00035 0.00000 0.00306 -3.14043 D30 -0.00276 0.00003 0.00042 0.00000 0.00277 0.00001 D31 0.00040 0.00001 -0.00001 0.00000 0.00085 0.00125 D32 -3.14056 -0.00000 0.00008 0.00000 -0.00017 -3.14073 D33 -3.14032 0.00001 -0.00007 0.00000 0.00114 -3.13918 D34 0.00190 -0.00000 0.00001 0.00000 0.00012 0.00202 D35 0.00127 -0.00001 0.00004 0.00000 -0.00098 0.00029 D36 -3.13954 -0.00001 -0.00010 0.00000 -0.00087 -3.14041 D37 -3.14095 0.00000 -0.00004 0.00000 0.00004 -3.14091 D38 0.00142 0.00000 -0.00018 0.00000 0.00015 0.00158 D39 -0.00262 -0.00001 -0.00020 0.00000 -0.00070 -0.00332 D40 -3.14133 0.00000 0.00006 0.00000 0.00059 -3.14073 D41 3.13820 -0.00001 -0.00006 0.00000 -0.00081 3.13738 D42 -0.00051 0.00000 0.00020 0.00000 0.00048 -0.00003 D43 3.15043 -0.00285 -0.00353 0.00000 -0.01804 3.13239 D44 -0.00204 0.00269 0.00551 0.00000 0.01847 0.01643 Item Value Threshold Converged? Maximum Force 0.020608 0.000450 NO RMS Force 0.003918 0.000300 NO Maximum Displacement 0.082983 0.001800 NO RMS Displacement 0.014321 0.001200 NO Predicted change in Energy=-1.440931D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008844 -0.004101 0.004047 2 6 0 0.005861 -0.001495 1.513161 3 6 0 1.198487 -0.005188 2.242959 4 6 0 1.165833 0.003088 3.633115 5 6 0 -0.055416 0.014817 4.304778 6 6 0 -1.244862 0.016740 3.581677 7 6 0 -1.215033 0.006615 2.189767 8 1 0 -2.143385 0.008954 1.629881 9 1 0 -2.197509 0.026944 4.097864 10 1 0 -0.078085 0.022057 5.388251 11 1 0 2.094737 -0.000722 4.190879 12 1 0 2.158922 -0.015381 1.738541 13 6 0 0.895814 0.984917 -0.802532 14 1 0 0.400791 1.561842 -1.575177 15 1 0 1.605321 1.567918 -0.226507 16 6 0 0.847602 -0.994079 -0.731397 17 8 0 1.508249 -0.202624 -1.497879 18 8 0 0.932188 -2.257794 -0.694468 19 1 0 1.588603 -2.628931 -1.320190 20 1 0 -1.011322 -0.041490 -0.384832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509118 0.000000 3 C 2.535346 1.398205 0.000000 4 C 3.809043 2.416560 1.390564 0.000000 5 C 4.301253 2.792338 2.413249 1.393814 0.000000 6 C 3.790995 2.417313 2.786145 2.411283 1.392000 7 C 2.505067 1.395867 2.414136 2.784204 2.412064 8 H 2.697332 2.152439 3.397673 3.868321 3.393336 9 H 4.650623 3.396519 3.869690 3.395384 2.152098 10 H 5.384969 3.876071 3.394589 2.151323 1.083734 11 H 4.677661 3.396112 2.144219 1.083502 2.153223 12 H 2.762504 2.164870 1.084886 2.139154 3.389658 13 C 1.554170 2.669730 3.216666 4.551029 5.284936 14 H 2.258263 3.483938 4.203578 5.490110 6.097154 15 H 2.252363 2.836860 2.956086 4.187902 5.069785 16 C 1.491458 2.594569 3.154016 4.488271 5.215014 17 O 2.131527 3.371051 3.758830 5.146520 6.013582 18 O 2.533697 3.289771 3.711284 4.888165 5.579659 19 H 3.337510 4.175688 4.442100 5.625077 6.429034 20 H 1.092412 2.153750 3.433637 4.570108 4.786374 6 7 8 9 10 6 C 0.000000 7 C 1.392266 0.000000 8 H 2.148700 1.084120 0.000000 9 H 1.083554 2.146278 2.468642 0.000000 10 H 2.150607 3.394582 4.288471 2.481347 0.000000 11 H 3.394754 3.867697 4.951816 4.293343 2.481002 12 H 3.870908 3.404066 4.303749 4.954462 4.280886 13 C 4.974047 3.790331 4.013212 5.873691 6.340455 14 H 5.629268 4.382285 4.376836 6.425766 7.147698 15 H 5.003195 4.028703 4.464230 5.961234 6.062099 16 C 4.899261 3.713361 3.940522 5.799737 6.272122 17 O 5.781836 4.588985 4.812700 6.715481 7.070058 18 O 5.310223 4.249344 4.472125 6.162912 6.574028 19 H 6.249512 5.208290 5.439586 7.123457 7.403294 20 H 3.973805 2.583094 2.311532 4.637488 5.848372 11 12 13 14 15 11 H 0.000000 12 H 2.453222 0.000000 13 C 5.229059 3.008836 0.000000 14 H 6.209546 4.069323 1.083915 0.000000 15 H 4.713116 2.583549 1.084018 1.808270 0.000000 16 C 5.174060 2.962769 1.980861 2.728432 2.718985 17 O 5.722473 3.306486 1.506266 2.084653 2.181886 18 O 5.505680 3.528856 3.244716 3.955712 3.912566 19 H 6.126625 4.063464 3.715888 4.363313 4.337046 20 H 5.530497 3.815736 2.205709 2.445743 3.076050 16 17 18 19 20 16 C 0.000000 17 O 1.284660 0.000000 18 O 1.267082 2.280580 0.000000 19 H 1.889048 2.434132 0.979873 0.000000 20 H 2.117340 2.759180 2.963969 3.785414 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 -0.973861 0.755977 -0.156846 2 6 0 0.471622 0.328020 -0.087069 3 6 0 0.862499 -0.971697 -0.423117 4 6 0 2.202523 -1.336895 -0.355033 5 6 0 3.161420 -0.409362 0.048597 6 6 0 2.775898 0.885024 0.385644 7 6 0 1.434678 1.252773 0.320116 8 1 0 1.138189 2.261988 0.582595 9 1 0 3.516618 1.611075 0.699132 10 1 0 4.205208 -0.696308 0.100040 11 1 0 2.496643 -2.346431 -0.616390 12 1 0 0.131039 -1.708227 -0.738502 13 6 0 -1.842855 0.460749 -1.411092 14 1 0 -2.378231 1.300225 -1.839491 15 1 0 -1.396801 -0.184485 -2.159292 16 6 0 -2.025266 -0.085476 0.484211 17 8 0 -2.823847 -0.242215 -0.509797 18 8 0 -2.179589 -0.537293 1.657898 19 1 0 -2.996810 -1.065233 1.774436 20 1 0 -1.088315 1.788777 0.180186 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5632467 0.6630385 0.6563030 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 577.8532546605 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 -0.973861 0.755977 -0.156846 2 C 2 1.9255 1.100 0.471622 0.328020 -0.087069 3 C 3 1.9255 1.100 0.862499 -0.971697 -0.423117 4 C 4 1.9255 1.100 2.202523 -1.336895 -0.355033 5 C 5 1.9255 1.100 3.161420 -0.409362 0.048597 6 C 6 1.9255 1.100 2.775898 0.885024 0.385644 7 C 7 1.9255 1.100 1.434678 1.252773 0.320116 8 H 8 1.4430 1.100 1.138189 2.261988 0.582595 9 H 9 1.4430 1.100 3.516618 1.611075 0.699132 10 H 10 1.4430 1.100 4.205208 -0.696308 0.100040 11 H 11 1.4430 1.100 2.496643 -2.346431 -0.616390 12 H 12 1.4430 1.100 0.131039 -1.708227 -0.738502 13 C 13 1.9255 1.100 -1.842855 0.460749 -1.411092 14 H 14 1.4430 1.100 -2.378231 1.300225 -1.839491 15 H 15 1.4430 1.100 -1.396801 -0.184485 -2.159292 16 C 16 1.9255 1.100 -2.025266 -0.085476 0.484211 17 O 17 1.7500 1.100 -2.823847 -0.242215 -0.509797 18 O 18 1.7500 1.100 -2.179589 -0.537293 1.657898 19 H 19 1.4430 1.100 -2.996810 -1.065233 1.774436 20 H 20 1.4430 1.100 -1.088315 1.788777 0.180186 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.98D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556668/Gau-26295.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999293 -0.037600 -0.000199 -0.000121 Ang= -4.31 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.012162 -0.000194 -0.000409 Ang= -1.39 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= 8217075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1645 1614. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1129 241. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -498.757921955 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 0.003326634 -0.000639215 0.004643607 2 6 -0.000577633 -0.000493701 0.000007104 3 6 -0.000696271 -0.000014718 0.000365959 4 6 -0.000536816 0.000000990 -0.000333061 5 6 -0.000003114 -0.000034365 -0.000616691 6 6 0.000538769 0.000055547 -0.000279335 7 6 0.000731207 0.000164493 0.000361558 8 1 0.000362362 -0.000007463 0.000203496 9 1 0.000413688 -0.000011142 -0.000187586 10 1 0.000011550 0.000011908 -0.000462460 11 1 -0.000406872 -0.000012017 -0.000205262 12 1 -0.000406988 0.000221163 0.000295812 13 6 -0.015585765 0.011152961 -0.005513693 14 1 -0.001166059 0.002875338 0.002450704 15 1 0.006170183 -0.005110867 -0.002973407 16 6 -0.004881796 -0.006114079 -0.002342663 17 8 0.011400314 -0.003292855 0.005712275 18 8 0.000447387 0.001316139 -0.001023643 19 1 -0.000087443 0.000053665 0.000539958 20 1 0.000946665 -0.000121784 -0.000642671 ------------------------------------------------------------------- Cartesian Forces: Max 0.015585765 RMS 0.003578413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011442689 RMS 0.003185891 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 4 2 7 6 8 5 ITU= 0 -1 -1 0 -1 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.87209. Iteration 1 RMS(Cart)= 0.01813519 RMS(Int)= 0.00042575 Iteration 2 RMS(Cart)= 0.00043016 RMS(Int)= 0.00002985 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00002985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85182 -0.00082 -0.00221 0.00000 -0.00221 2.84961 R2 2.93695 0.00276 0.00186 0.00000 0.00186 2.93882 R3 2.81845 0.00774 0.00450 0.00000 0.00450 2.82295 R4 2.06436 -0.00065 -0.00163 0.00000 -0.00163 2.06273 R5 2.64222 -0.00105 -0.00259 0.00000 -0.00259 2.63963 R6 2.63781 -0.00113 -0.00276 0.00000 -0.00276 2.63504 R7 2.62778 -0.00110 -0.00250 0.00000 -0.00250 2.62528 R8 2.05014 -0.00049 -0.00160 0.00000 -0.00160 2.04853 R9 2.63393 -0.00119 -0.00265 0.00000 -0.00265 2.63127 R10 2.04752 -0.00045 -0.00142 0.00000 -0.00142 2.04610 R11 2.63050 -0.00113 -0.00264 0.00000 -0.00264 2.62786 R12 2.04796 -0.00046 -0.00145 0.00000 -0.00145 2.04651 R13 2.63100 -0.00097 -0.00235 0.00000 -0.00235 2.62865 R14 2.04762 -0.00046 -0.00143 0.00000 -0.00143 2.04619 R15 2.04869 -0.00042 -0.00146 0.00000 -0.00146 2.04723 R16 2.04830 0.00032 -0.00092 0.00000 -0.00092 2.04738 R17 2.04850 -0.00029 -0.00107 0.00000 -0.00107 2.04743 R18 2.42766 0.00042 -0.00020 0.00000 -0.00020 2.42746 R19 2.39444 -0.00137 -0.00094 0.00000 -0.00094 2.39350 R20 1.85169 -0.00043 -0.00088 0.00000 -0.00088 1.85081 A1 2.11648 0.00182 0.00064 0.00000 0.00064 2.11712 A2 2.08905 -0.00967 -0.00670 0.00000 -0.00669 2.08235 A3 1.93285 0.00294 -0.00134 0.00000 -0.00133 1.93152 A4 1.41571 0.01040 0.01924 0.00000 0.01924 1.43495 A5 1.94980 -0.00683 -0.00639 0.00000 -0.00639 1.94341 A6 1.90385 0.00199 -0.00202 0.00000 -0.00202 1.90182 A7 2.11795 -0.00002 0.00028 0.00000 0.00028 2.11823 A8 2.07883 0.00021 -0.00034 0.00000 -0.00034 2.07849 A9 2.08640 -0.00018 0.00006 0.00000 0.00006 2.08646 A10 2.09642 0.00014 0.00001 0.00000 0.00001 2.09643 A11 2.10885 -0.00000 0.00005 0.00000 0.00005 2.10890 A12 2.07791 -0.00014 -0.00007 0.00000 -0.00007 2.07785 A13 2.09714 0.00000 -0.00001 0.00000 -0.00001 2.09713 A14 2.08803 0.00002 0.00017 0.00000 0.00017 2.08820 A15 2.09802 -0.00002 -0.00016 0.00000 -0.00016 2.09786 A16 2.09253 -0.00005 -0.00003 0.00000 -0.00003 2.09250 A17 2.09458 -0.00000 -0.00001 0.00000 -0.00001 2.09457 A18 2.09608 0.00005 0.00004 0.00000 0.00004 2.09612 A19 2.09557 0.00002 0.00006 0.00000 0.00006 2.09563 A20 2.09879 -0.00007 -0.00025 0.00000 -0.00025 2.09854 A21 2.08882 0.00004 0.00019 0.00000 0.00019 2.08901 A22 2.09830 0.00007 -0.00009 0.00000 -0.00009 2.09821 A23 2.09285 -0.00004 -0.00011 0.00000 -0.00011 2.09274 A24 2.09203 -0.00003 0.00021 0.00000 0.00021 2.09223 A25 2.03534 -0.00100 0.01616 0.00000 0.01631 2.05165 A26 2.02640 0.00401 0.01715 0.00000 0.01730 2.04370 A27 1.97299 -0.00056 0.01871 0.00000 0.01889 1.99189 A28 1.74617 0.00896 0.00790 0.00000 0.00791 1.75408 A29 2.32564 -0.00384 -0.00219 0.00000 -0.00219 2.32345 A30 2.21118 -0.00500 -0.00554 0.00000 -0.00553 2.20565 A31 1.98653 0.00025 -0.00138 0.00000 -0.00138 1.98515 D1 -0.84548 -0.00458 -0.00972 0.00000 -0.00972 -0.85520 D2 2.29457 -0.00465 -0.01192 0.00000 -0.01192 2.28265 D3 0.86398 0.00390 0.01190 0.00000 0.01190 0.87588 D4 -2.27916 0.00383 0.00970 0.00000 0.00970 -2.26946 D5 3.10149 0.00086 0.00143 0.00000 0.00142 3.10292 D6 -0.04164 0.00078 -0.00078 0.00000 -0.00078 -0.04242 D7 -2.24738 0.00119 -0.01812 0.00000 -0.01809 -2.26547 D8 0.14632 0.00407 0.06139 0.00000 0.06136 0.20767 D9 1.95104 0.00598 -0.02217 0.00000 -0.02213 1.92891 D10 -1.93845 0.00886 0.05735 0.00000 0.05732 -1.88113 D11 0.08193 -0.00028 -0.02725 0.00000 -0.02722 0.05471 D12 2.47562 0.00260 0.05227 0.00000 0.05223 2.52785 D13 -2.20984 0.00493 0.04547 0.00000 0.04546 -2.16438 D14 0.95263 -0.00141 0.02723 0.00000 0.02723 0.97986 D15 -0.09738 0.01144 0.05608 0.00000 0.05608 -0.04130 D16 3.06509 0.00510 0.03784 0.00000 0.03785 3.10294 D17 1.82265 0.00737 0.05542 0.00000 0.05541 1.87807 D18 -1.29806 0.00103 0.03718 0.00000 0.03718 -1.26088 D19 3.13681 0.00001 -0.00022 0.00000 -0.00022 3.13660 D20 -0.00573 0.00006 0.00141 0.00000 0.00141 -0.00432 D21 -0.00323 0.00008 0.00200 0.00000 0.00200 -0.00124 D22 3.13741 0.00014 0.00362 0.00000 0.00362 3.14103 D23 -3.13530 0.00001 0.00031 0.00000 0.00031 -3.13499 D24 0.00211 0.00003 0.00117 0.00000 0.00117 0.00328 D25 0.00478 -0.00007 -0.00185 0.00000 -0.00185 0.00293 D26 -3.14100 -0.00005 -0.00099 0.00000 -0.00099 3.14120 D27 0.00023 -0.00004 -0.00070 0.00000 -0.00070 -0.00047 D28 3.14067 -0.00002 -0.00038 0.00000 -0.00038 3.14028 D29 -3.14043 -0.00009 -0.00230 0.00000 -0.00230 3.14046 D30 0.00001 -0.00008 -0.00198 0.00000 -0.00198 -0.00197 D31 0.00125 -0.00002 -0.00075 0.00000 -0.00075 0.00050 D32 -3.14073 0.00001 0.00023 0.00000 0.00023 -3.14050 D33 -3.13918 -0.00004 -0.00107 0.00000 -0.00107 -3.14025 D34 0.00202 -0.00001 -0.00009 0.00000 -0.00009 0.00193 D35 0.00029 0.00004 0.00090 0.00000 0.00090 0.00119 D36 -3.14041 0.00002 0.00066 0.00000 0.00066 -3.13975 D37 -3.14091 0.00001 -0.00008 0.00000 -0.00008 -3.14099 D38 0.00158 -0.00001 -0.00032 0.00000 -0.00032 0.00125 D39 -0.00332 0.00000 0.00041 0.00000 0.00041 -0.00291 D40 -3.14073 -0.00002 -0.00045 0.00000 -0.00045 -3.14119 D41 3.13738 0.00002 0.00065 0.00000 0.00065 3.13803 D42 -0.00003 0.00000 -0.00021 0.00000 -0.00021 -0.00024 D43 3.13239 0.00421 0.01204 0.00000 0.01205 -3.13875 D44 0.01643 -0.00371 -0.01035 0.00000 -0.01036 0.00607 Item Value Threshold Converged? Maximum Force 0.011443 0.000450 NO RMS Force 0.003186 0.000300 NO Maximum Displacement 0.093143 0.001800 NO RMS Displacement 0.018213 0.001200 NO Predicted change in Energy=-5.651134D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007705 0.001639 0.004847 2 6 0 0.005800 0.000287 1.512796 3 6 0 1.197584 0.001957 2.241351 4 6 0 1.165550 0.006657 3.630213 5 6 0 -0.054213 0.010287 4.301757 6 6 0 -1.242764 0.008603 3.579867 7 6 0 -1.213579 0.001868 2.189166 8 1 0 -2.141424 0.000956 1.629930 9 1 0 -2.194439 0.013132 4.096342 10 1 0 -0.076409 0.014970 5.384486 11 1 0 2.093976 0.006692 4.187326 12 1 0 2.157114 0.000254 1.736935 13 6 0 0.878540 1.006900 -0.801133 14 1 0 0.392804 1.572858 -1.586990 15 1 0 1.625187 1.565689 -0.249643 16 6 0 0.844660 -0.996616 -0.726279 17 8 0 1.557538 -0.215336 -1.455311 18 8 0 0.902300 -2.261657 -0.702073 19 1 0 1.571978 -2.637561 -1.309912 20 1 0 -1.012265 -0.039490 -0.381741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507951 0.000000 3 C 2.533330 1.396833 0.000000 4 C 3.805773 2.414231 1.389239 0.000000 5 C 4.297365 2.789624 2.410879 1.392410 0.000000 6 C 3.787412 2.414905 2.783337 2.408841 1.390605 7 C 2.502556 1.394405 2.411728 2.781527 2.409822 8 H 2.694373 2.150417 3.394527 3.864873 3.390457 9 H 4.646493 3.393513 3.866126 3.392173 2.150063 10 H 5.380313 3.872591 3.391538 2.149420 1.082967 11 H 4.673937 3.393174 2.142513 1.082752 2.151238 12 H 2.760451 2.162959 1.084038 2.137228 3.386500 13 C 1.555155 2.670059 3.220001 4.551888 5.282306 14 H 2.269576 3.497346 4.215637 5.501757 6.108911 15 H 2.264347 2.859911 2.972062 4.206558 5.094595 16 C 1.493838 2.590551 3.150957 4.482025 5.206051 17 O 2.140356 3.356195 3.720497 5.105437 5.982682 18 O 2.534275 3.290251 3.724901 4.897270 5.578079 19 H 3.337802 4.168793 4.440574 5.617999 6.414548 20 H 1.091550 2.151118 3.430126 4.565170 4.780742 6 7 8 9 10 6 C 0.000000 7 C 1.391024 0.000000 8 H 2.147069 1.083348 0.000000 9 H 1.082798 2.144652 2.467012 0.000000 10 H 2.148738 3.391666 4.284995 2.478985 0.000000 11 H 3.391584 3.864271 4.947618 4.289385 2.478676 12 H 3.867253 3.400896 4.299870 4.950049 4.277087 13 C 4.968872 3.785359 4.005268 5.866518 6.337014 14 H 5.640779 4.394068 4.386543 6.436368 7.158817 15 H 5.031382 4.056097 4.490940 5.990623 6.086343 16 C 4.889857 3.705825 3.932374 5.789074 6.262038 17 O 5.765836 4.583502 4.821599 6.704505 7.036026 18 O 5.300038 4.237896 4.452180 6.147296 6.571690 19 H 6.231765 5.193213 5.421604 7.102088 7.387020 20 H 3.968600 2.579109 2.307261 4.631796 5.841932 11 12 13 14 15 11 H 0.000000 12 H 2.451213 0.000000 13 C 5.230911 3.014942 0.000000 14 H 6.220096 4.078523 1.083429 0.000000 15 H 4.726196 2.584575 1.083452 1.818603 0.000000 16 C 5.168262 2.963732 2.005200 2.747216 2.720627 17 O 5.672426 3.255212 1.543648 2.138127 2.151805 18 O 5.520121 3.555216 3.270144 3.968145 3.921204 19 H 6.122433 4.072312 3.744571 4.381194 4.335241 20 H 5.525146 3.812523 2.201356 2.454896 3.090340 16 17 18 19 20 16 C 0.000000 17 O 1.284555 0.000000 18 O 1.266585 2.276869 0.000000 19 H 1.887411 2.426628 0.979408 0.000000 20 H 2.117302 2.790585 2.950627 3.780183 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 -0.973575 0.749882 -0.208367 2 6 0 0.469379 0.323330 -0.109100 3 6 0 0.858030 -0.992816 -0.369586 4 6 0 2.195660 -1.356125 -0.276118 5 6 0 3.154421 -0.410117 0.076943 6 6 0 2.771307 0.901124 0.337043 7 6 0 1.432384 1.267143 0.246150 8 1 0 1.137481 2.289636 0.449089 9 1 0 3.512421 1.641722 0.610387 10 1 0 4.196628 -0.695698 0.148114 11 1 0 2.488265 -2.378757 -0.478497 12 1 0 0.126794 -1.743505 -0.646892 13 6 0 -1.836361 0.397849 -1.453429 14 1 0 -2.387111 1.202737 -1.925287 15 1 0 -1.427722 -0.326036 -2.148320 16 6 0 -2.022567 -0.050409 0.492135 17 8 0 -2.800644 -0.328465 -0.491412 18 8 0 -2.182661 -0.400490 1.698804 19 1 0 -2.987584 -0.937572 1.850076 20 1 0 -1.084805 1.799948 0.068165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5420951 0.6646917 0.6597273 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 577.6145789527 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 -0.973575 0.749882 -0.208367 2 C 2 1.9255 1.100 0.469379 0.323330 -0.109100 3 C 3 1.9255 1.100 0.858030 -0.992816 -0.369586 4 C 4 1.9255 1.100 2.195660 -1.356125 -0.276118 5 C 5 1.9255 1.100 3.154421 -0.410117 0.076943 6 C 6 1.9255 1.100 2.771307 0.901124 0.337043 7 C 7 1.9255 1.100 1.432384 1.267143 0.246150 8 H 8 1.4430 1.100 1.137481 2.289636 0.449089 9 H 9 1.4430 1.100 3.512421 1.641722 0.610387 10 H 10 1.4430 1.100 4.196628 -0.695698 0.148114 11 H 11 1.4430 1.100 2.488265 -2.378757 -0.478497 12 H 12 1.4430 1.100 0.126794 -1.743505 -0.646892 13 C 13 1.9255 1.100 -1.836361 0.397849 -1.453429 14 H 14 1.4430 1.100 -2.387111 1.202737 -1.925287 15 H 15 1.4430 1.100 -1.427722 -0.326036 -2.148320 16 C 16 1.9255 1.100 -2.022567 -0.050409 0.492135 17 O 17 1.7500 1.100 -2.800644 -0.328465 -0.491412 18 O 18 1.7500 1.100 -2.182661 -0.400490 1.698804 19 H 19 1.4430 1.100 -2.987584 -0.937572 1.850076 20 H 20 1.4430 1.100 -1.084805 1.799948 0.068165 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.98D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556668/Gau-26295.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999986 -0.005221 -0.000029 -0.000011 Ang= -0.60 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999476 0.032382 0.000169 0.000110 Ang= 3.71 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= 8326668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 1274 211. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1225 1013. Error on total polarization charges = 0.01091 SCF Done: E(RB3LYP) = -498.759403848 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0042 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 0.000453294 -0.000564989 -0.000165553 2 6 -0.000062013 0.000211439 -0.000140457 3 6 0.000026934 0.000002813 -0.000046528 4 6 0.000124887 -0.000001860 0.000061732 5 6 -0.000001426 0.000012250 0.000123039 6 6 -0.000140168 -0.000008654 0.000022185 7 6 -0.000060525 -0.000018959 0.000007308 8 1 -0.000086013 0.000016729 -0.000034120 9 1 -0.000071916 0.000012005 0.000026054 10 1 -0.000006061 -0.000002725 0.000077347 11 1 0.000060809 -0.000007209 0.000039776 12 1 0.000078282 -0.000031613 -0.000037296 13 6 0.000076312 -0.003604655 -0.002785006 14 1 -0.000405151 0.000479208 0.000727627 15 1 0.001019727 -0.001025875 -0.000583681 16 6 0.000221789 0.001271251 -0.000765742 17 8 -0.000965476 0.003218999 0.003334411 18 8 -0.000039203 0.000021003 0.000076073 19 1 -0.000153599 0.000016837 0.000125507 20 1 -0.000070482 0.000004004 -0.000062676 ------------------------------------------------------------------- Cartesian Forces: Max 0.003604655 RMS 0.000908746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006731224 RMS 0.001462674 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 4 2 7 6 8 5 9 ITU= 0 0 -1 -1 0 -1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00503 0.00616 0.01358 0.01492 0.02081 Eigenvalues --- 0.02110 0.02120 0.02131 0.02135 0.02139 Eigenvalues --- 0.02144 0.02148 0.03384 0.03493 0.04175 Eigenvalues --- 0.06832 0.07475 0.09896 0.15501 0.15803 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16541 0.21999 0.22000 0.23386 0.24874 Eigenvalues --- 0.24977 0.25662 0.27440 0.30567 0.31315 Eigenvalues --- 0.34219 0.34823 0.35152 0.35196 0.35235 Eigenvalues --- 0.35269 0.35288 0.35299 0.40092 0.41805 Eigenvalues --- 0.41908 0.45637 0.46239 0.46264 0.49176 Eigenvalues --- 0.50749 0.72301 0.78517 1.60860 RFO step: Lambda=-1.97833170D-04 EMin= 5.02954590D-03 Quartic linear search produced a step of 0.03216. Iteration 1 RMS(Cart)= 0.00436154 RMS(Int)= 0.00002361 Iteration 2 RMS(Cart)= 0.00002490 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84961 0.00011 0.00001 0.00066 0.00067 2.85028 R2 2.93882 -0.00094 -0.00001 0.00075 0.00074 2.93956 R3 2.82295 -0.00491 -0.00002 -0.00233 -0.00236 2.82059 R4 2.06273 0.00009 0.00001 0.00042 0.00043 2.06316 R5 2.63963 0.00016 0.00001 0.00077 0.00078 2.64041 R6 2.63504 0.00022 0.00001 0.00092 0.00094 2.63598 R7 2.62528 0.00019 0.00001 0.00079 0.00080 2.62608 R8 2.04853 0.00009 0.00001 0.00050 0.00051 2.04904 R9 2.63127 0.00020 0.00001 0.00086 0.00088 2.63215 R10 2.04610 0.00008 0.00001 0.00041 0.00042 2.04652 R11 2.62786 0.00021 0.00001 0.00087 0.00089 2.62875 R12 2.04651 0.00008 0.00001 0.00043 0.00043 2.04695 R13 2.62865 0.00017 0.00001 0.00074 0.00076 2.62941 R14 2.04619 0.00007 0.00001 0.00041 0.00042 2.04661 R15 2.04723 0.00009 0.00001 0.00047 0.00047 2.04771 R16 2.04738 -0.00009 0.00000 0.00021 0.00021 2.04759 R17 2.04743 -0.00013 0.00001 0.00020 0.00021 2.04764 R18 2.42746 -0.00047 0.00000 -0.00095 -0.00095 2.42651 R19 2.39350 -0.00005 0.00000 -0.00019 -0.00019 2.39331 R20 1.85081 -0.00019 0.00000 -0.00025 -0.00025 1.85056 A1 2.11712 0.00379 -0.00000 0.00145 0.00145 2.11857 A2 2.08235 0.00240 0.00003 0.00337 0.00340 2.08576 A3 1.93152 -0.00167 0.00001 -0.00009 -0.00008 1.93144 A4 1.43495 -0.00667 -0.00009 -0.00442 -0.00451 1.43044 A5 1.94341 -0.00010 0.00003 -0.00070 -0.00067 1.94274 A6 1.90182 0.00155 0.00001 -0.00051 -0.00050 1.90132 A7 2.11823 -0.00003 -0.00000 -0.00002 -0.00002 2.11821 A8 2.07849 0.00007 0.00000 0.00027 0.00027 2.07876 A9 2.08646 -0.00003 -0.00000 -0.00025 -0.00025 2.08621 A10 2.09643 0.00003 -0.00000 0.00019 0.00019 2.09662 A11 2.10890 -0.00002 -0.00000 0.00008 0.00008 2.10898 A12 2.07785 -0.00002 0.00000 -0.00027 -0.00027 2.07758 A13 2.09713 -0.00001 0.00000 -0.00002 -0.00002 2.09711 A14 2.08820 0.00000 -0.00000 -0.00003 -0.00003 2.08817 A15 2.09786 0.00001 0.00000 0.00005 0.00005 2.09791 A16 2.09250 -0.00001 0.00000 -0.00007 -0.00007 2.09243 A17 2.09457 0.00000 0.00000 0.00001 0.00001 2.09458 A18 2.09612 0.00001 -0.00000 0.00006 0.00006 2.09618 A19 2.09563 -0.00000 -0.00000 -0.00002 -0.00002 2.09562 A20 2.09854 0.00001 0.00000 0.00007 0.00007 2.09861 A21 2.08901 -0.00000 -0.00000 -0.00005 -0.00005 2.08896 A22 2.09821 0.00002 0.00000 0.00017 0.00017 2.09838 A23 2.09274 0.00001 0.00000 0.00010 0.00010 2.09284 A24 2.09223 -0.00003 -0.00000 -0.00027 -0.00027 2.09196 A25 2.05165 -0.00054 -0.00007 -0.00141 -0.00150 2.05015 A26 2.04370 0.00067 -0.00008 -0.00153 -0.00162 2.04208 A27 1.99189 0.00007 -0.00008 -0.00224 -0.00233 1.98955 A28 1.75408 -0.00673 -0.00004 -0.00545 -0.00550 1.74858 A29 2.32345 0.00299 0.00001 0.00156 0.00156 2.32501 A30 2.20565 0.00374 0.00003 0.00391 0.00393 2.20958 A31 1.98515 0.00010 0.00001 0.00193 0.00193 1.98708 D1 -0.85520 0.00223 0.00005 0.00106 0.00110 -0.85410 D2 2.28265 0.00224 0.00006 0.00163 0.00169 2.28433 D3 0.87588 -0.00253 -0.00006 -0.00154 -0.00160 0.87428 D4 -2.26946 -0.00251 -0.00005 -0.00097 -0.00101 -2.27047 D5 3.10292 0.00025 -0.00001 0.00070 0.00069 3.10361 D6 -0.04242 0.00026 0.00000 0.00127 0.00127 -0.04114 D7 -2.26547 -0.00008 0.00009 0.01578 0.01586 -2.24961 D8 0.20767 0.00026 -0.00029 0.00723 0.00694 0.21462 D9 1.92891 0.00050 0.00011 0.01425 0.01436 1.94327 D10 -1.88113 0.00084 -0.00027 0.00570 0.00544 -1.87569 D11 0.05471 0.00128 0.00013 0.01640 0.01653 0.07124 D12 2.52785 0.00163 -0.00025 0.00785 0.00761 2.53546 D13 -2.16438 0.00132 -0.00021 0.00595 0.00573 -2.15865 D14 0.97986 0.00031 -0.00013 -0.00191 -0.00203 0.97783 D15 -0.04130 0.00234 -0.00026 0.00572 0.00545 -0.03585 D16 3.10294 0.00133 -0.00018 -0.00214 -0.00232 3.10062 D17 1.87807 0.00010 -0.00026 0.00360 0.00333 1.88140 D18 -1.26088 -0.00091 -0.00018 -0.00426 -0.00443 -1.26531 D19 3.13660 0.00000 0.00000 0.00027 0.00027 3.13687 D20 -0.00432 -0.00001 -0.00001 -0.00009 -0.00010 -0.00442 D21 -0.00124 -0.00001 -0.00001 -0.00030 -0.00031 -0.00155 D22 3.14103 -0.00002 -0.00002 -0.00067 -0.00068 3.14035 D23 -3.13499 -0.00000 -0.00000 -0.00019 -0.00019 -3.13518 D24 0.00328 -0.00001 -0.00001 -0.00041 -0.00041 0.00287 D25 0.00293 0.00001 0.00001 0.00037 0.00038 0.00331 D26 3.14120 0.00000 0.00000 0.00015 0.00016 3.14136 D27 -0.00047 0.00000 0.00000 0.00003 0.00004 -0.00043 D28 3.14028 -0.00000 0.00000 -0.00005 -0.00005 3.14023 D29 3.14046 0.00001 0.00001 0.00039 0.00040 3.14086 D30 -0.00197 0.00001 0.00001 0.00030 0.00031 -0.00166 D31 0.00050 0.00000 0.00000 0.00017 0.00017 0.00067 D32 -3.14050 -0.00000 -0.00000 -0.00011 -0.00011 -3.14061 D33 -3.14025 0.00001 0.00001 0.00026 0.00026 -3.13999 D34 0.00193 0.00000 0.00000 -0.00002 -0.00002 0.00192 D35 0.00119 -0.00000 -0.00000 -0.00010 -0.00011 0.00109 D36 -3.13975 -0.00000 -0.00000 -0.00009 -0.00010 -3.13985 D37 -3.14099 0.00000 0.00000 0.00017 0.00017 -3.14082 D38 0.00125 0.00000 0.00000 0.00018 0.00018 0.00143 D39 -0.00291 -0.00000 -0.00000 -0.00017 -0.00017 -0.00309 D40 -3.14119 0.00000 0.00000 0.00005 0.00005 -3.14114 D41 3.13803 -0.00000 -0.00000 -0.00018 -0.00018 3.13785 D42 -0.00024 0.00000 0.00000 0.00004 0.00004 -0.00020 D43 -3.13875 0.00060 -0.00006 0.00415 0.00411 -3.13464 D44 0.00607 -0.00062 0.00005 -0.00543 -0.00540 0.00068 Item Value Threshold Converged? Maximum Force 0.006731 0.000450 NO RMS Force 0.001463 0.000300 NO Maximum Displacement 0.020772 0.001800 NO RMS Displacement 0.004362 0.001200 NO Predicted change in Energy=-9.911346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007391 -0.000851 0.004669 2 6 0 0.005310 -0.000469 1.512972 3 6 0 1.197376 0.001459 2.241858 4 6 0 1.165459 0.007444 3.631142 5 6 0 -0.054663 0.012067 4.302989 6 6 0 -1.243615 0.009876 3.580858 7 6 0 -1.214401 0.001773 2.189764 8 1 0 -2.142603 0.000517 1.630635 9 1 0 -2.195520 0.015078 4.097365 10 1 0 -0.076802 0.017650 5.385945 11 1 0 2.094143 0.007620 4.188258 12 1 0 2.157234 -0.001382 1.737490 13 6 0 0.879371 1.001463 -0.804496 14 1 0 0.389140 1.576731 -1.580899 15 1 0 1.631427 1.554697 -0.254540 16 6 0 0.843242 -0.996276 -0.729030 17 8 0 1.555141 -0.207546 -1.450068 18 8 0 0.905055 -2.261057 -0.706799 19 1 0 1.575780 -2.635472 -1.314191 20 1 0 -1.012824 -0.041232 -0.381987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508305 0.000000 3 C 2.533986 1.397247 0.000000 4 C 3.806902 2.415089 1.389664 0.000000 5 C 4.298788 2.790690 2.411634 1.392874 0.000000 6 C 3.788702 2.415796 2.784139 2.409600 1.391073 7 C 2.503483 1.394900 2.412339 2.782325 2.410563 8 H 2.695597 2.151133 3.395446 3.865922 3.391327 9 H 4.647928 3.394552 3.867148 3.393169 2.150710 10 H 5.381967 3.873886 3.392503 2.150035 1.083197 11 H 4.675150 3.394178 2.143059 1.082974 2.151872 12 H 2.761249 2.163605 1.084307 2.137666 3.387396 13 C 1.555548 2.671799 3.222019 4.554647 5.285615 14 H 2.269035 3.493841 4.212860 5.498245 6.104528 15 H 2.263716 2.861276 2.972028 4.208283 5.098400 16 C 1.492592 2.592360 3.153896 4.485798 5.210010 17 O 2.134130 3.350293 3.715103 5.100664 5.978073 18 O 2.533874 3.293506 3.728137 4.902208 5.584454 19 H 3.337733 4.171626 4.443205 5.622249 6.420320 20 H 1.091775 2.151541 3.430943 4.566453 4.782250 6 7 8 9 10 6 C 0.000000 7 C 1.391424 0.000000 8 H 2.147472 1.083599 0.000000 9 H 1.083019 2.145160 2.467341 0.000000 10 H 2.149384 3.392632 4.286045 2.479800 0.000000 11 H 3.392576 3.865291 4.948889 4.290632 2.479427 12 H 3.868321 3.401835 4.301165 4.951338 4.278142 13 C 4.972086 3.787988 4.008002 5.869936 6.340640 14 H 5.636014 4.389731 4.382707 6.431322 7.154351 15 H 5.036131 4.060164 4.495850 5.996251 6.090619 16 C 4.893102 3.708012 3.934067 5.792323 6.266374 17 O 5.761121 4.578488 4.817398 6.700077 7.031715 18 O 5.306404 4.242944 4.457189 6.154214 6.578608 19 H 6.237656 5.197871 5.426491 7.108660 7.393369 20 H 3.969889 2.579998 2.308418 4.633200 5.843684 11 12 13 14 15 11 H 0.000000 12 H 2.451596 0.000000 13 C 5.233640 3.016675 0.000000 14 H 6.217098 4.077782 1.083541 0.000000 15 H 4.727157 2.581868 1.083563 1.817412 0.000000 16 C 5.172260 2.966498 1.999490 2.748136 2.711796 17 O 5.668116 3.250469 1.528113 2.135491 2.130870 18 O 5.524709 3.556491 3.264083 3.969740 3.910516 19 H 6.126302 4.072993 3.737923 4.384279 4.322438 20 H 5.526552 3.813534 2.201392 2.453711 3.091164 16 17 18 19 20 16 C 0.000000 17 O 1.284052 0.000000 18 O 1.266486 2.278588 0.000000 19 H 1.888383 2.431812 0.979276 0.000000 20 H 2.116017 2.786198 2.951506 3.781527 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 -0.974035 0.747897 -0.210746 2 6 0 0.469534 0.322512 -0.110059 3 6 0 0.858504 -0.995683 -0.361779 4 6 0 2.196679 -1.358262 -0.266967 5 6 0 3.155913 -0.409366 0.078814 6 6 0 2.772564 0.903952 0.330458 7 6 0 1.433076 1.269094 0.238248 8 1 0 1.138290 2.293176 0.434573 9 1 0 3.513826 1.646775 0.598175 10 1 0 4.198441 -0.694352 0.151148 11 1 0 2.489270 -2.382464 -0.462505 12 1 0 0.127111 -1.748842 -0.632959 13 6 0 -1.840463 0.386494 -1.451077 14 1 0 -2.379745 1.191699 -1.935723 15 1 0 -1.435370 -0.347980 -2.137047 16 6 0 -2.024862 -0.045198 0.492527 17 8 0 -2.793970 -0.329705 -0.495560 18 8 0 -2.187971 -0.390271 1.700131 19 1 0 -2.992540 -0.927087 1.853357 20 1 0 -1.085205 1.800248 0.057901 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5444928 0.6644912 0.6593768 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 577.7742048382 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 -0.974035 0.747897 -0.210746 2 C 2 1.9255 1.100 0.469534 0.322512 -0.110059 3 C 3 1.9255 1.100 0.858504 -0.995683 -0.361779 4 C 4 1.9255 1.100 2.196679 -1.358262 -0.266967 5 C 5 1.9255 1.100 3.155913 -0.409366 0.078814 6 C 6 1.9255 1.100 2.772564 0.903952 0.330458 7 C 7 1.9255 1.100 1.433076 1.269094 0.238248 8 H 8 1.4430 1.100 1.138290 2.293176 0.434573 9 H 9 1.4430 1.100 3.513826 1.646775 0.598175 10 H 10 1.4430 1.100 4.198441 -0.694352 0.151148 11 H 11 1.4430 1.100 2.489270 -2.382464 -0.462505 12 H 12 1.4430 1.100 0.127111 -1.748842 -0.632959 13 C 13 1.9255 1.100 -1.840463 0.386494 -1.451077 14 H 14 1.4430 1.100 -2.379745 1.191699 -1.935723 15 H 15 1.4430 1.100 -1.435370 -0.347980 -2.137047 16 C 16 1.9255 1.100 -2.024862 -0.045198 0.492527 17 O 17 1.7500 1.100 -2.793970 -0.329705 -0.495560 18 O 18 1.7500 1.100 -2.187971 -0.390271 1.700131 19 H 19 1.4430 1.100 -2.992540 -0.927087 1.853357 20 H 20 1.4430 1.100 -1.085205 1.800248 0.057901 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.99D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/556668/Gau-26295.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003223 0.000178 0.000002 Ang= 0.37 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 4.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1657 593. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1061 352. Error on total polarization charges = 0.01092 SCF Done: E(RB3LYP) = -498.759500448 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0042 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 -0.000739982 0.000210184 0.000200932 2 6 -0.000028078 -0.000070025 0.000082819 3 6 -0.000096405 -0.000016274 0.000043575 4 6 -0.000150560 0.000009223 -0.000059347 5 6 0.000007314 -0.000005909 -0.000150707 6 6 0.000143027 0.000013091 -0.000070957 7 6 0.000117609 0.000007915 0.000039152 8 1 0.000078959 0.000004459 0.000036948 9 1 0.000069816 0.000008849 -0.000045849 10 1 -0.000005983 0.000001391 -0.000086364 11 1 -0.000077334 -0.000003590 -0.000040312 12 1 -0.000084523 -0.000028341 0.000038967 13 6 -0.000243180 -0.000242592 0.000135388 14 1 -0.000081415 0.000073189 0.000203964 15 1 0.000122183 -0.000165035 -0.000100976 16 6 0.000395404 0.000155983 0.000845861 17 8 0.000698279 -0.000346705 -0.000924394 18 8 -0.000035993 0.000309458 -0.000222949 19 1 -0.000050334 0.000030836 0.000013683 20 1 -0.000038804 0.000053893 0.000060566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924394 RMS 0.000243064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001468881 RMS 0.000236365 Search for a local minimum. Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 4 2 7 6 8 5 9 10 DE= -9.66D-05 DEPred=-9.91D-05 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 8.4090D-02 1.0116D-01 Trust test= 9.75D-01 RLast= 3.37D-02 DXMaxT set to 8.41D-02 ITU= 1 0 0 -1 -1 0 -1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00523 0.00617 0.01418 0.01492 0.02081 Eigenvalues --- 0.02110 0.02120 0.02131 0.02135 0.02139 Eigenvalues --- 0.02144 0.02148 0.03381 0.03482 0.04222 Eigenvalues --- 0.07033 0.07498 0.10121 0.15483 0.15792 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16662 0.22000 0.22000 0.23405 0.24813 Eigenvalues --- 0.24999 0.25719 0.27125 0.31038 0.31299 Eigenvalues --- 0.34229 0.34971 0.35155 0.35203 0.35240 Eigenvalues --- 0.35278 0.35297 0.35309 0.41725 0.41893 Eigenvalues --- 0.43082 0.45637 0.46239 0.46258 0.48765 Eigenvalues --- 0.50384 0.72513 0.82960 1.71527 RFO step: Lambda=-2.37015937D-05 EMin= 5.23097804D-03 Quartic linear search produced a step of -0.05374. Iteration 1 RMS(Cart)= 0.00560680 RMS(Int)= 0.00004366 Iteration 2 RMS(Cart)= 0.00004296 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85028 -0.00021 -0.00004 -0.00068 -0.00072 2.84956 R2 2.93956 -0.00046 -0.00004 -0.00015 -0.00019 2.93937 R3 2.82059 0.00061 0.00013 0.00009 0.00022 2.82081 R4 2.06316 0.00001 -0.00002 -0.00006 -0.00009 2.06307 R5 2.64041 -0.00024 -0.00004 -0.00055 -0.00060 2.63982 R6 2.63598 -0.00026 -0.00005 -0.00061 -0.00066 2.63532 R7 2.62608 -0.00021 -0.00004 -0.00050 -0.00054 2.62554 R8 2.04904 -0.00009 -0.00003 -0.00026 -0.00029 2.04875 R9 2.63215 -0.00024 -0.00005 -0.00054 -0.00059 2.63156 R10 2.04652 -0.00009 -0.00002 -0.00025 -0.00027 2.04625 R11 2.62875 -0.00024 -0.00005 -0.00052 -0.00057 2.62818 R12 2.04695 -0.00009 -0.00002 -0.00025 -0.00027 2.04667 R13 2.62941 -0.00024 -0.00004 -0.00054 -0.00058 2.62883 R14 2.04661 -0.00008 -0.00002 -0.00025 -0.00027 2.04633 R15 2.04771 -0.00009 -0.00003 -0.00024 -0.00027 2.04744 R16 2.04759 -0.00007 -0.00001 -0.00022 -0.00023 2.04737 R17 2.04764 -0.00006 -0.00001 -0.00018 -0.00019 2.04745 R18 2.42651 0.00070 0.00005 0.00018 0.00023 2.42674 R19 2.39331 -0.00035 0.00001 -0.00045 -0.00044 2.39287 R20 1.85056 -0.00005 0.00001 -0.00025 -0.00023 1.85033 A1 2.11857 0.00007 -0.00008 0.00002 -0.00006 2.11851 A2 2.08576 -0.00020 -0.00018 -0.00008 -0.00027 2.08549 A3 1.93144 -0.00006 0.00000 -0.00023 -0.00023 1.93121 A4 1.43044 0.00000 0.00024 -0.00081 -0.00057 1.42987 A5 1.94274 0.00002 0.00004 0.00058 0.00062 1.94336 A6 1.90132 0.00022 0.00003 0.00053 0.00056 1.90188 A7 2.11821 0.00002 0.00000 0.00012 0.00012 2.11833 A8 2.07876 -0.00005 -0.00001 -0.00021 -0.00023 2.07853 A9 2.08621 0.00003 0.00001 0.00009 0.00011 2.08632 A10 2.09662 -0.00003 -0.00001 -0.00006 -0.00007 2.09655 A11 2.10898 0.00001 -0.00000 0.00005 0.00005 2.10903 A12 2.07758 0.00002 0.00001 0.00001 0.00002 2.07760 A13 2.09711 0.00000 0.00000 0.00001 0.00001 2.09711 A14 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A15 2.09791 -0.00000 -0.00000 -0.00001 -0.00001 2.09790 A16 2.09243 0.00000 0.00000 -0.00001 -0.00001 2.09242 A17 2.09458 0.00000 -0.00000 0.00001 0.00001 2.09459 A18 2.09618 -0.00000 -0.00000 -0.00000 -0.00001 2.09617 A19 2.09562 0.00000 0.00000 0.00002 0.00002 2.09564 A20 2.09861 0.00000 -0.00000 0.00002 0.00001 2.09862 A21 2.08896 -0.00000 0.00000 -0.00004 -0.00004 2.08892 A22 2.09838 -0.00001 -0.00001 -0.00005 -0.00006 2.09832 A23 2.09284 -0.00000 -0.00001 0.00002 0.00001 2.09285 A24 2.09196 0.00001 0.00001 0.00003 0.00005 2.09201 A25 2.05015 -0.00016 0.00008 0.00080 0.00088 2.05103 A26 2.04208 0.00011 0.00009 0.00130 0.00139 2.04347 A27 1.98955 0.00003 0.00013 0.00096 0.00108 1.99063 A28 1.74858 0.00147 0.00030 0.00078 0.00106 1.74964 A29 2.32501 -0.00060 -0.00008 -0.00025 -0.00035 2.32466 A30 2.20958 -0.00087 -0.00021 -0.00049 -0.00071 2.20887 A31 1.98708 -0.00003 -0.00010 -0.00006 -0.00017 1.98691 D1 -0.85410 0.00003 -0.00006 0.00015 0.00009 -0.85401 D2 2.28433 0.00003 -0.00009 -0.00002 -0.00011 2.28422 D3 0.87428 -0.00006 0.00009 -0.00100 -0.00091 0.87337 D4 -2.27047 -0.00007 0.00005 -0.00116 -0.00111 -2.27158 D5 3.10361 0.00001 -0.00004 -0.00053 -0.00057 3.10304 D6 -0.04114 0.00001 -0.00007 -0.00070 -0.00077 -0.04191 D7 -2.24961 0.00006 -0.00085 0.01484 0.01399 -2.23562 D8 0.21462 0.00005 -0.00037 0.01968 0.01931 0.23392 D9 1.94327 0.00029 -0.00077 0.01544 0.01467 1.95794 D10 -1.87569 0.00028 -0.00029 0.02028 0.01999 -1.85570 D11 0.07124 0.00005 -0.00089 0.01519 0.01430 0.08554 D12 2.53546 0.00004 -0.00041 0.02003 0.01962 2.55508 D13 -2.15865 -0.00016 -0.00031 -0.01330 -0.01361 -2.17226 D14 0.97783 0.00003 0.00011 -0.00343 -0.00332 0.97452 D15 -0.03585 -0.00011 -0.00029 -0.01376 -0.01406 -0.04991 D16 3.10062 0.00007 0.00012 -0.00389 -0.00376 3.09686 D17 1.88140 -0.00010 -0.00018 -0.01342 -0.01360 1.86780 D18 -1.26531 0.00009 0.00024 -0.00354 -0.00330 -1.26861 D19 3.13687 -0.00001 -0.00001 -0.00056 -0.00058 3.13629 D20 -0.00442 -0.00001 0.00001 -0.00055 -0.00055 -0.00497 D21 -0.00155 -0.00001 0.00002 -0.00040 -0.00038 -0.00193 D22 3.14035 -0.00001 0.00004 -0.00039 -0.00035 3.14000 D23 -3.13518 0.00001 0.00001 0.00049 0.00050 -3.13468 D24 0.00287 0.00001 0.00002 0.00033 0.00035 0.00322 D25 0.00331 0.00001 -0.00002 0.00033 0.00031 0.00361 D26 3.14136 0.00001 -0.00001 0.00017 0.00016 3.14152 D27 -0.00043 0.00001 -0.00000 0.00025 0.00025 -0.00018 D28 3.14023 0.00001 0.00000 0.00018 0.00019 3.14042 D29 3.14086 0.00001 -0.00002 0.00024 0.00022 3.14108 D30 -0.00166 0.00001 -0.00002 0.00018 0.00016 -0.00150 D31 0.00067 -0.00000 -0.00001 -0.00003 -0.00004 0.00063 D32 -3.14061 -0.00000 0.00001 -0.00006 -0.00005 -3.14066 D33 -3.13999 0.00000 -0.00001 0.00003 0.00002 -3.13997 D34 0.00192 0.00000 0.00000 0.00001 0.00001 0.00192 D35 0.00109 -0.00000 0.00001 -0.00004 -0.00003 0.00105 D36 -3.13985 -0.00000 0.00001 -0.00004 -0.00004 -3.13989 D37 -3.14082 -0.00000 -0.00001 -0.00001 -0.00002 -3.14084 D38 0.00143 -0.00000 -0.00001 -0.00002 -0.00003 0.00141 D39 -0.00309 -0.00000 0.00001 -0.00011 -0.00010 -0.00319 D40 -3.14114 0.00000 -0.00000 0.00005 0.00005 -3.14109 D41 3.13785 -0.00000 0.00001 -0.00010 -0.00009 3.13776 D42 -0.00020 0.00000 -0.00000 0.00006 0.00005 -0.00015 D43 -3.13464 -0.00013 -0.00022 -0.00645 -0.00667 -3.14131 D44 0.00068 0.00010 0.00029 0.00566 0.00595 0.00662 Item Value Threshold Converged? Maximum Force 0.001469 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.023825 0.001800 NO RMS Displacement 0.005606 0.001200 NO Predicted change in Energy=-1.132532D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007307 -0.001314 0.005410 2 6 0 0.005143 -0.000842 1.513332 3 6 0 1.196809 0.001829 2.242264 4 6 0 1.164549 0.008573 3.631252 5 6 0 -0.055465 0.012918 4.302651 6 6 0 -1.243978 0.009739 3.580383 7 6 0 -1.214454 0.000964 2.189606 8 1 0 -2.142383 -0.001019 1.630298 9 1 0 -2.195892 0.014683 4.096571 10 1 0 -0.077879 0.019044 5.385454 11 1 0 2.092970 0.009500 4.188526 12 1 0 2.156645 -0.000989 1.738186 13 6 0 0.878805 1.001359 -0.803639 14 1 0 0.386498 1.586356 -1.571239 15 1 0 1.643183 1.542090 -0.258452 16 6 0 0.844881 -0.995756 -0.727891 17 8 0 1.544598 -0.207989 -1.462006 18 8 0 0.910369 -2.260066 -0.702799 19 1 0 1.576820 -2.634090 -1.314919 20 1 0 -1.012884 -0.042899 -0.381052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507924 0.000000 3 C 2.533465 1.396932 0.000000 4 C 3.806053 2.414518 1.389378 0.000000 5 C 4.297723 2.790011 2.411121 1.392563 0.000000 6 C 3.787647 2.415184 2.783534 2.409065 1.390771 7 C 2.502683 1.394549 2.411838 2.781736 2.410053 8 H 2.694704 2.150708 3.394806 3.865192 3.390706 9 H 4.646714 3.393807 3.866399 3.392511 2.150326 10 H 5.380757 3.873063 3.391867 2.149642 1.083052 11 H 4.674245 3.393493 2.142685 1.082829 2.151467 12 H 2.760827 2.163221 1.084154 2.137299 3.386755 13 C 1.555448 2.671338 3.221445 4.553628 5.284323 14 H 2.269427 3.489872 4.208341 5.491873 6.097017 15 H 2.264466 2.864094 2.970730 4.208391 5.101709 16 C 1.492707 2.591928 3.152911 4.484751 5.209068 17 O 2.135248 3.356407 3.726473 5.112007 5.986674 18 O 2.533583 3.291620 3.724462 4.898503 5.581560 19 H 3.337386 4.171710 4.443651 5.623010 6.420910 20 H 1.091729 2.151009 3.430238 4.565353 4.780883 6 7 8 9 10 6 C 0.000000 7 C 1.391117 0.000000 8 H 2.147109 1.083458 0.000000 9 H 1.082874 2.144743 2.466904 0.000000 10 H 2.148989 3.391986 4.285297 2.479358 0.000000 11 H 3.391911 3.864558 4.948015 4.289851 2.478974 12 H 3.867563 3.401191 4.300382 4.950436 4.277390 13 C 4.970831 3.787088 4.007041 5.868505 6.339168 14 H 5.628799 4.384116 4.377765 6.423626 7.146165 15 H 5.041870 4.066221 4.503228 6.003141 6.093882 16 C 4.892400 3.707574 3.933739 5.791608 6.265324 17 O 5.766216 4.581517 4.816534 6.703628 7.040716 18 O 5.304608 4.241832 4.457121 6.152828 6.575545 19 H 6.237845 5.197732 5.425848 7.108698 7.394061 20 H 3.968519 2.578923 2.307174 4.631624 5.842145 11 12 13 14 15 11 H 0.000000 12 H 2.451190 0.000000 13 C 5.232560 3.016363 0.000000 14 H 6.210749 4.074969 1.083420 0.000000 15 H 4.725119 2.575131 1.083463 1.817863 0.000000 16 C 5.171017 2.965100 1.998839 2.754751 2.701540 17 O 5.681243 3.264763 1.529461 2.138411 2.126273 18 O 5.520374 3.551765 3.263136 3.977888 3.897544 19 H 6.127224 4.073188 3.736993 4.392576 4.308248 20 H 5.525406 3.812983 2.201713 2.455460 3.095466 16 17 18 19 20 16 C 0.000000 17 O 1.284175 0.000000 18 O 1.266254 2.278083 0.000000 19 H 1.887981 2.430769 0.979154 0.000000 20 H 2.116488 2.781443 2.952668 3.780600 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 -0.973244 0.749250 -0.200772 2 6 0 0.470121 0.323239 -0.105648 3 6 0 0.859670 -0.991064 -0.374490 4 6 0 2.197859 -1.353856 -0.285016 5 6 0 3.156376 -0.409137 0.072728 6 6 0 2.772321 0.900224 0.341652 7 6 0 1.432858 1.265590 0.254738 8 1 0 1.137475 2.286681 0.464508 9 1 0 3.513072 1.639881 0.618800 10 1 0 4.198987 -0.694294 0.140925 11 1 0 2.491027 -2.375074 -0.494027 12 1 0 0.128739 -1.741028 -0.654998 13 6 0 -1.839417 0.403658 -1.445653 14 1 0 -2.368715 1.216428 -1.928401 15 1 0 -1.443608 -0.335098 -2.132288 16 6 0 -2.023716 -0.054356 0.491255 17 8 0 -2.802338 -0.311872 -0.496944 18 8 0 -2.184757 -0.418674 1.693227 19 1 0 -2.992531 -0.952179 1.840249 20 1 0 -1.084653 1.797766 0.082199 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5480180 0.6642756 0.6589931 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 577.7991000297 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 -0.973244 0.749250 -0.200772 2 C 2 1.9255 1.100 0.470121 0.323239 -0.105648 3 C 3 1.9255 1.100 0.859670 -0.991064 -0.374490 4 C 4 1.9255 1.100 2.197859 -1.353856 -0.285016 5 C 5 1.9255 1.100 3.156376 -0.409137 0.072728 6 C 6 1.9255 1.100 2.772321 0.900224 0.341652 7 C 7 1.9255 1.100 1.432858 1.265590 0.254738 8 H 8 1.4430 1.100 1.137475 2.286681 0.464508 9 H 9 1.4430 1.100 3.513072 1.639881 0.618800 10 H 10 1.4430 1.100 4.198987 -0.694294 0.140925 11 H 11 1.4430 1.100 2.491027 -2.375074 -0.494027 12 H 12 1.4430 1.100 0.128739 -1.741028 -0.654998 13 C 13 1.9255 1.100 -1.839417 0.403658 -1.445653 14 H 14 1.4430 1.100 -2.368715 1.216428 -1.928401 15 H 15 1.4430 1.100 -1.443608 -0.335098 -2.132288 16 C 16 1.9255 1.100 -2.023716 -0.054356 0.491255 17 O 17 1.7500 1.100 -2.802338 -0.311872 -0.496944 18 O 18 1.7500 1.100 -2.184757 -0.418674 1.693227 19 H 19 1.4430 1.100 -2.992531 -0.952179 1.840249 20 H 20 1.4430 1.100 -1.084653 1.797766 0.082199 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.99D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/556668/Gau-26295.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999976 -0.006855 -0.000141 0.000009 Ang= -0.79 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= 8296707. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1628 576. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1663 1648. Error on total polarization charges = 0.01091 SCF Done: E(RB3LYP) = -498.759492854 A.U. after 10 cycles NFock= 10 Conv=0.26D-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 0.000687585 0.000155518 0.001131401 2 6 -0.000157670 0.000022463 -0.000095908 3 6 0.000020195 0.000006555 0.000013382 4 6 0.000034959 -0.000022753 0.000017368 5 6 -0.000014150 0.000004729 0.000037812 6 6 -0.000054460 -0.000004068 0.000030726 7 6 -0.000014210 0.000039489 0.000037139 8 1 -0.000017222 0.000011719 -0.000015906 9 1 -0.000019867 0.000005360 0.000013411 10 1 -0.000006664 0.000006752 0.000017601 11 1 0.000011887 -0.000008709 0.000015726 12 1 -0.000021453 0.000024752 -0.000005203 13 6 -0.000045754 -0.000313874 -0.000651093 14 1 -0.000018210 0.000042541 0.000049189 15 1 -0.000348217 0.000198117 0.000249596 16 6 -0.000873645 0.000022222 -0.000892992 17 8 0.000620248 -0.000160079 0.000135896 18 8 0.000094058 0.000014416 0.000141438 19 1 0.000010993 -0.000041679 -0.000014197 20 1 0.000111596 -0.000003470 -0.000215385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131401 RMS 0.000278630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599461 RMS 0.000154320 Search for a local minimum. Step number 11 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 7 6 8 5 9 10 11 DE= 7.59D-06 DEPred=-1.13D-05 R=-6.70D-01 Trust test=-6.70D-01 RLast= 4.97D-02 DXMaxT set to 5.00D-02 ITU= -1 1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00615 0.00891 0.01492 0.01703 0.02094 Eigenvalues --- 0.02110 0.02120 0.02131 0.02135 0.02139 Eigenvalues --- 0.02144 0.02148 0.03375 0.03600 0.04411 Eigenvalues --- 0.07050 0.07839 0.11627 0.15473 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16352 Eigenvalues --- 0.16676 0.21999 0.22002 0.23412 0.24623 Eigenvalues --- 0.25052 0.25626 0.26159 0.30985 0.31240 Eigenvalues --- 0.34115 0.34657 0.35147 0.35205 0.35236 Eigenvalues --- 0.35270 0.35290 0.35299 0.41568 0.41897 Eigenvalues --- 0.42161 0.45630 0.46241 0.46253 0.48606 Eigenvalues --- 0.50145 0.71676 0.82842 1.63804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-2.21009851D-05. DidBck=T Rises=T En-DIIS coefs: 0.42992 0.57008 Iteration 1 RMS(Cart)= 0.00358151 RMS(Int)= 0.00001773 Iteration 2 RMS(Cart)= 0.00001703 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84956 0.00008 0.00041 -0.00042 -0.00001 2.84955 R2 2.93937 -0.00010 0.00011 -0.00064 -0.00053 2.93884 R3 2.82081 0.00033 -0.00012 0.00023 0.00011 2.82092 R4 2.06307 -0.00002 0.00005 -0.00007 -0.00002 2.06305 R5 2.63982 0.00004 0.00034 -0.00039 -0.00005 2.63977 R6 2.63532 0.00010 0.00038 -0.00039 -0.00001 2.63531 R7 2.62554 0.00005 0.00031 -0.00034 -0.00003 2.62551 R8 2.04875 -0.00001 0.00016 -0.00022 -0.00005 2.04870 R9 2.63156 0.00005 0.00034 -0.00038 -0.00004 2.63152 R10 2.04625 0.00002 0.00016 -0.00017 -0.00002 2.04623 R11 2.62818 0.00005 0.00033 -0.00036 -0.00004 2.62814 R12 2.04667 0.00002 0.00016 -0.00018 -0.00002 2.04665 R13 2.62883 0.00009 0.00033 -0.00034 -0.00001 2.62882 R14 2.04633 0.00002 0.00016 -0.00018 -0.00002 2.04632 R15 2.04744 0.00002 0.00015 -0.00017 -0.00002 2.04742 R16 2.04737 0.00000 0.00013 -0.00018 -0.00005 2.04732 R17 2.04745 -0.00003 0.00011 -0.00018 -0.00007 2.04738 R18 2.42674 0.00016 -0.00013 0.00031 0.00017 2.42691 R19 2.39287 0.00003 0.00025 -0.00031 -0.00006 2.39281 R20 1.85033 0.00003 0.00013 -0.00014 -0.00001 1.85032 A1 2.11851 0.00016 0.00003 0.00091 0.00094 2.11945 A2 2.08549 0.00014 0.00015 0.00053 0.00068 2.08617 A3 1.93121 0.00013 0.00013 0.00014 0.00027 1.93148 A4 1.42987 0.00016 0.00033 -0.00099 -0.00067 1.42920 A5 1.94336 -0.00035 -0.00035 -0.00068 -0.00103 1.94233 A6 1.90188 -0.00032 -0.00032 -0.00023 -0.00055 1.90133 A7 2.11833 -0.00006 -0.00007 0.00000 -0.00007 2.11827 A8 2.07853 0.00012 0.00013 0.00000 0.00013 2.07866 A9 2.08632 -0.00006 -0.00006 -0.00001 -0.00007 2.08625 A10 2.09655 0.00005 0.00004 0.00001 0.00005 2.09660 A11 2.10903 -0.00004 -0.00003 -0.00004 -0.00006 2.10897 A12 2.07760 -0.00000 -0.00001 0.00003 0.00001 2.07762 A13 2.09711 0.00000 -0.00000 0.00000 -0.00000 2.09711 A14 2.08817 -0.00000 -0.00000 0.00001 0.00000 2.08817 A15 2.09790 0.00000 0.00001 -0.00001 -0.00000 2.09790 A16 2.09242 -0.00001 0.00000 -0.00001 -0.00001 2.09241 A17 2.09459 -0.00000 -0.00001 0.00001 -0.00000 2.09459 A18 2.09617 0.00001 0.00000 0.00001 0.00001 2.09618 A19 2.09564 -0.00000 -0.00001 0.00001 -0.00000 2.09564 A20 2.09862 -0.00001 -0.00001 -0.00001 -0.00002 2.09860 A21 2.08892 0.00001 0.00002 0.00000 0.00003 2.08895 A22 2.09832 0.00002 0.00003 -0.00000 0.00003 2.09835 A23 2.09285 -0.00001 -0.00001 -0.00001 -0.00002 2.09284 A24 2.09201 -0.00001 -0.00003 0.00001 -0.00002 2.09199 A25 2.05103 0.00003 -0.00050 -0.00077 -0.00127 2.04976 A26 2.04347 -0.00036 -0.00079 -0.00096 -0.00175 2.04172 A27 1.99063 0.00008 -0.00061 -0.00053 -0.00115 1.98948 A28 1.74964 0.00060 -0.00060 0.00145 0.00086 1.75050 A29 2.32466 -0.00033 0.00020 -0.00062 -0.00042 2.32424 A30 2.20887 -0.00027 0.00041 -0.00084 -0.00042 2.20845 A31 1.98691 0.00005 0.00009 -0.00005 0.00005 1.98696 D1 -0.85401 -0.00022 -0.00005 -0.00022 -0.00027 -0.85428 D2 2.28422 -0.00021 0.00006 -0.00034 -0.00028 2.28395 D3 0.87337 0.00021 0.00052 -0.00058 -0.00006 0.87332 D4 -2.27158 0.00022 0.00063 -0.00070 -0.00006 -2.27164 D5 3.10304 0.00001 0.00032 -0.00029 0.00004 3.10308 D6 -0.04191 0.00001 0.00044 -0.00041 0.00003 -0.04188 D7 -2.23562 0.00017 -0.00797 0.00164 -0.00634 -2.24196 D8 0.23392 -0.00017 -0.01101 -0.00190 -0.01291 0.22101 D9 1.95794 -0.00013 -0.00836 0.00146 -0.00691 1.95104 D10 -1.85570 -0.00047 -0.01140 -0.00208 -0.01348 -1.86918 D11 0.08554 0.00014 -0.00815 0.00205 -0.00610 0.07943 D12 2.55508 -0.00019 -0.01119 -0.00149 -0.01268 2.54240 D13 -2.17226 0.00022 0.00776 0.00082 0.00858 -2.16368 D14 0.97452 -0.00011 0.00189 0.00196 0.00385 0.97836 D15 -0.04991 0.00053 0.00801 0.00140 0.00941 -0.04050 D16 3.09686 0.00020 0.00214 0.00253 0.00468 3.10154 D17 1.86780 0.00022 0.00775 0.00037 0.00813 1.87593 D18 -1.26861 -0.00011 0.00188 0.00151 0.00339 -1.26522 D19 3.13629 0.00002 0.00033 -0.00009 0.00024 3.13653 D20 -0.00497 0.00002 0.00031 -0.00006 0.00026 -0.00471 D21 -0.00193 0.00002 0.00022 0.00003 0.00025 -0.00168 D22 3.14000 0.00002 0.00020 0.00007 0.00027 3.14026 D23 -3.13468 -0.00002 -0.00029 0.00005 -0.00023 -3.13492 D24 0.00322 -0.00001 -0.00020 0.00014 -0.00006 0.00315 D25 0.00361 -0.00002 -0.00017 -0.00007 -0.00024 0.00337 D26 3.14152 -0.00001 -0.00009 0.00002 -0.00007 3.14144 D27 -0.00018 -0.00001 -0.00014 0.00003 -0.00011 -0.00030 D28 3.14042 -0.00001 -0.00011 0.00003 -0.00008 3.14034 D29 3.14108 -0.00001 -0.00013 -0.00001 -0.00013 3.14095 D30 -0.00150 -0.00001 -0.00009 -0.00001 -0.00010 -0.00160 D31 0.00063 -0.00000 0.00002 -0.00005 -0.00003 0.00060 D32 -3.14066 0.00000 0.00003 -0.00000 0.00003 -3.14063 D33 -3.13997 -0.00000 -0.00001 -0.00005 -0.00006 -3.14003 D34 0.00192 -0.00000 -0.00000 0.00000 -0.00000 0.00192 D35 0.00105 0.00000 0.00002 0.00001 0.00003 0.00108 D36 -3.13989 0.00000 0.00002 -0.00001 0.00001 -3.13988 D37 -3.14084 -0.00000 0.00001 -0.00004 -0.00002 -3.14086 D38 0.00141 -0.00000 0.00002 -0.00006 -0.00004 0.00136 D39 -0.00319 0.00001 0.00006 0.00005 0.00010 -0.00308 D40 -3.14109 -0.00000 -0.00003 -0.00004 -0.00006 -3.14116 D41 3.13776 0.00001 0.00005 0.00007 0.00012 3.13788 D42 -0.00015 -0.00000 -0.00003 -0.00001 -0.00004 -0.00019 D43 -3.14131 0.00020 0.00380 -0.00104 0.00276 -3.13856 D44 0.00662 -0.00021 -0.00339 0.00034 -0.00305 0.00358 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.015535 0.001800 NO RMS Displacement 0.003583 0.001200 NO Predicted change in Energy=-1.105719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007829 -0.001253 0.005563 2 6 0 0.005501 -0.000745 1.513478 3 6 0 1.197117 0.001396 2.242449 4 6 0 1.164873 0.007902 3.631421 5 6 0 -0.055116 0.012673 4.302816 6 6 0 -1.243609 0.010190 3.580551 7 6 0 -1.214075 0.001649 2.189780 8 1 0 -2.141998 0.000149 1.630483 9 1 0 -2.195504 0.015478 4.096750 10 1 0 -0.077522 0.018639 5.385608 11 1 0 2.093288 0.008341 4.188686 12 1 0 2.156917 -0.001636 1.738362 13 6 0 0.878952 1.000476 -0.804518 14 1 0 0.386402 1.580018 -1.576054 15 1 0 1.634962 1.549618 -0.256155 16 6 0 0.844789 -0.995705 -0.728540 17 8 0 1.552646 -0.208121 -1.455170 18 8 0 0.906937 -2.260205 -0.706297 19 1 0 1.575476 -2.634437 -1.315998 20 1 0 -1.012226 -0.042338 -0.381280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507917 0.000000 3 C 2.533392 1.396907 0.000000 4 C 3.806006 2.414518 1.389361 0.000000 5 C 4.297737 2.790029 2.411084 1.392541 0.000000 6 C 3.787713 2.415199 2.783475 2.409020 1.390751 7 C 2.502771 1.394545 2.411767 2.781684 2.410027 8 H 2.694833 2.150685 3.394730 3.865127 3.390663 9 H 4.646802 3.393815 3.866329 3.392451 2.150286 10 H 5.380760 3.873069 3.391821 2.149613 1.083040 11 H 4.674158 3.393475 2.142664 1.082819 2.151438 12 H 2.760648 2.163137 1.084126 2.137268 3.386698 13 C 1.555168 2.671790 3.222328 4.554613 5.285177 14 H 2.268314 3.491290 4.210733 5.495030 6.100215 15 H 2.263020 2.861882 2.971822 4.208458 5.099293 16 C 1.492764 2.592488 3.153589 4.485414 5.209722 17 O 2.136117 3.354033 3.720576 5.105922 5.982312 18 O 2.533378 3.293197 3.727485 4.901697 5.584150 19 H 3.337319 4.172180 4.444470 5.623833 6.421611 20 H 1.091718 2.151188 3.430316 4.565529 4.781197 6 7 8 9 10 6 C 0.000000 7 C 1.391111 0.000000 8 H 2.147084 1.083446 0.000000 9 H 1.082863 2.144745 2.466895 0.000000 10 H 2.148968 3.391956 4.285250 2.479317 0.000000 11 H 3.391860 3.864495 4.947940 4.289783 2.478940 12 H 3.867477 3.401084 4.300269 4.950339 4.277328 13 C 4.971394 3.787378 4.006997 5.868980 6.340071 14 H 5.631329 4.385690 4.378433 6.426097 7.149676 15 H 5.037492 4.061505 4.497298 5.997820 6.091469 16 C 4.893005 3.708130 3.934160 5.792176 6.265969 17 O 5.764130 4.580874 4.818198 6.702421 7.035987 18 O 5.306280 4.242868 4.457100 6.154115 6.578267 19 H 6.238388 5.198174 5.426085 7.109162 7.394778 20 H 3.968930 2.579347 2.307679 4.632089 5.842465 11 12 13 14 15 11 H 0.000000 12 H 2.451170 0.000000 13 C 5.233643 3.017227 0.000000 14 H 6.214165 4.076972 1.083394 0.000000 15 H 4.726755 2.580102 1.083425 1.817129 0.000000 16 C 5.171650 2.965714 1.997918 2.750045 2.706694 17 O 5.673822 3.256751 1.529025 2.138265 2.129333 18 O 5.524000 3.555269 3.262280 3.971743 3.904791 19 H 6.128127 4.074166 3.736221 4.386702 4.316610 20 H 5.525520 3.812874 2.200715 2.452689 3.091534 16 17 18 19 20 16 C 0.000000 17 O 1.284267 0.000000 18 O 1.266221 2.277894 0.000000 19 H 1.887975 2.430412 0.979147 0.000000 20 H 2.116130 2.785551 2.950891 3.780063 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 -0.973086 0.747880 -0.207497 2 6 0 0.470186 0.322465 -0.108488 3 6 0 0.859384 -0.994301 -0.365399 4 6 0 2.197408 -1.356745 -0.272381 5 6 0 3.156186 -0.409168 0.076921 6 6 0 2.772549 0.902708 0.333808 7 6 0 1.433235 1.267727 0.243324 8 1 0 1.138183 2.290772 0.443770 9 1 0 3.513519 1.644578 0.604337 10 1 0 4.198674 -0.694058 0.147877 11 1 0 2.490247 -2.379912 -0.472061 12 1 0 0.128256 -1.746464 -0.639318 13 6 0 -1.840195 0.392232 -1.448539 14 1 0 -2.373626 1.201065 -1.933289 15 1 0 -1.438171 -0.343731 -2.134501 16 6 0 -2.024492 -0.048636 0.491396 17 8 0 -2.798017 -0.324201 -0.496058 18 8 0 -2.187692 -0.398651 1.697287 19 1 0 -2.993890 -0.933320 1.848619 20 1 0 -1.084575 1.798924 0.065859 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5472581 0.6643131 0.6591021 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 577.8091469070 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 -0.973086 0.747880 -0.207497 2 C 2 1.9255 1.100 0.470186 0.322465 -0.108488 3 C 3 1.9255 1.100 0.859384 -0.994301 -0.365399 4 C 4 1.9255 1.100 2.197408 -1.356745 -0.272381 5 C 5 1.9255 1.100 3.156186 -0.409168 0.076921 6 C 6 1.9255 1.100 2.772549 0.902708 0.333808 7 C 7 1.9255 1.100 1.433235 1.267727 0.243324 8 H 8 1.4430 1.100 1.138183 2.290772 0.443770 9 H 9 1.4430 1.100 3.513519 1.644578 0.604337 10 H 10 1.4430 1.100 4.198674 -0.694058 0.147877 11 H 11 1.4430 1.100 2.490247 -2.379912 -0.472061 12 H 12 1.4430 1.100 0.128256 -1.746464 -0.639318 13 C 13 1.9255 1.100 -1.840195 0.392232 -1.448539 14 H 14 1.4430 1.100 -2.373626 1.201065 -1.933289 15 H 15 1.4430 1.100 -1.438171 -0.343731 -2.134501 16 C 16 1.9255 1.100 -2.024492 -0.048636 0.491396 17 O 17 1.7500 1.100 -2.798017 -0.324201 -0.496058 18 O 18 1.7500 1.100 -2.187692 -0.398651 1.697287 19 H 19 1.4430 1.100 -2.993890 -0.933320 1.848619 20 H 20 1.4430 1.100 -1.084575 1.798924 0.065859 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.98D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/556668/Gau-26295.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999989 0.004724 0.000130 0.000016 Ang= 0.54 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= 8296707. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 257. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1654 572. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 257. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1209 251. Error on total polarization charges = 0.01091 SCF Done: E(RB3LYP) = -498.759505796 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 0.000054095 -0.000000057 0.000059991 2 6 -0.000006318 -0.000005363 -0.000093967 3 6 0.000056927 -0.000002699 -0.000007264 4 6 0.000035716 -0.000005820 0.000026025 5 6 -0.000005948 0.000004067 0.000044811 6 6 -0.000045927 0.000003407 0.000020596 7 6 -0.000055554 0.000013246 -0.000022805 8 1 -0.000019622 0.000008989 -0.000016818 9 1 -0.000027973 0.000009183 0.000008454 10 1 -0.000008260 0.000002422 0.000025315 11 1 0.000018462 -0.000007034 0.000016376 12 1 0.000017671 -0.000011882 -0.000018519 13 6 0.000007251 0.000270223 0.000081562 14 1 0.000020947 -0.000021820 -0.000062564 15 1 0.000047038 0.000013528 0.000008363 16 6 -0.000099852 -0.000175374 0.000017021 17 8 -0.000013476 0.000010810 -0.000055672 18 8 0.000012462 -0.000042475 0.000046878 19 1 0.000023290 -0.000039994 -0.000035105 20 1 -0.000010929 -0.000023357 -0.000042678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270223 RMS 0.000053915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229362 RMS 0.000050196 Search for a local minimum. Step number 12 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 7 6 8 5 9 10 11 12 DE= -1.29D-05 DEPred=-1.11D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-02 DXNew= 8.4090D-02 9.1916D-02 Trust test= 1.17D+00 RLast= 3.06D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00613 0.00917 0.01493 0.01717 0.02092 Eigenvalues --- 0.02110 0.02120 0.02131 0.02135 0.02139 Eigenvalues --- 0.02144 0.02148 0.03366 0.03584 0.04998 Eigenvalues --- 0.07045 0.07821 0.11320 0.15503 0.15993 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16396 Eigenvalues --- 0.16869 0.21999 0.22002 0.23426 0.24631 Eigenvalues --- 0.25053 0.25438 0.27158 0.31173 0.31407 Eigenvalues --- 0.34254 0.35104 0.35168 0.35208 0.35243 Eigenvalues --- 0.35280 0.35298 0.35411 0.41765 0.41901 Eigenvalues --- 0.45630 0.46235 0.46253 0.48278 0.48936 Eigenvalues --- 0.50256 0.72024 0.82600 1.72715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-6.28757890D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.66886 0.16140 0.16975 Iteration 1 RMS(Cart)= 0.00056461 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84955 -0.00001 0.00013 -0.00013 -0.00001 2.84954 R2 2.93884 0.00019 0.00021 0.00013 0.00033 2.93917 R3 2.82092 0.00013 -0.00007 0.00021 0.00014 2.82106 R4 2.06305 0.00003 0.00002 0.00006 0.00008 2.06313 R5 2.63977 0.00008 0.00012 0.00004 0.00015 2.63993 R6 2.63531 0.00008 0.00011 0.00005 0.00016 2.63547 R7 2.62551 0.00007 0.00010 0.00004 0.00014 2.62565 R8 2.04870 0.00003 0.00007 -0.00000 0.00006 2.04876 R9 2.63152 0.00008 0.00011 0.00003 0.00015 2.63167 R10 2.04623 0.00003 0.00005 0.00002 0.00007 2.04630 R11 2.62814 0.00007 0.00011 0.00003 0.00014 2.62828 R12 2.04665 0.00003 0.00005 0.00001 0.00007 2.04672 R13 2.62882 0.00007 0.00010 0.00003 0.00014 2.62895 R14 2.04632 0.00003 0.00005 0.00002 0.00007 2.04639 R15 2.04742 0.00002 0.00005 0.00001 0.00006 2.04748 R16 2.04732 0.00003 0.00005 0.00001 0.00006 2.04738 R17 2.04738 0.00004 0.00006 0.00003 0.00008 2.04746 R18 2.42691 0.00003 -0.00010 0.00021 0.00011 2.42703 R19 2.39281 0.00008 0.00009 0.00001 0.00010 2.39291 R20 1.85032 0.00006 0.00004 0.00007 0.00011 1.85043 A1 2.11945 -0.00012 -0.00030 0.00038 0.00007 2.11953 A2 2.08617 -0.00008 -0.00018 0.00020 0.00002 2.08620 A3 1.93148 0.00006 -0.00005 0.00006 0.00001 1.93149 A4 1.42920 0.00023 0.00032 0.00000 0.00032 1.42952 A5 1.94233 -0.00000 0.00024 -0.00030 -0.00006 1.94227 A6 1.90133 -0.00007 0.00009 -0.00044 -0.00035 1.90098 A7 2.11827 0.00000 0.00000 -0.00001 -0.00001 2.11826 A8 2.07866 -0.00000 -0.00000 0.00001 0.00000 2.07866 A9 2.08625 0.00000 0.00000 0.00000 0.00001 2.08626 A10 2.09660 -0.00000 -0.00001 -0.00000 -0.00001 2.09659 A11 2.10897 -0.00001 0.00001 -0.00008 -0.00006 2.10890 A12 2.07762 0.00001 -0.00001 0.00008 0.00007 2.07769 A13 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A14 2.08817 0.00000 -0.00000 0.00000 -0.00000 2.08817 A15 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A16 2.09241 0.00000 0.00000 0.00001 0.00001 2.09243 A17 2.09459 -0.00000 -0.00000 0.00000 0.00000 2.09459 A18 2.09618 -0.00000 -0.00000 -0.00001 -0.00001 2.09617 A19 2.09564 -0.00000 -0.00000 -0.00000 -0.00001 2.09563 A20 2.09860 0.00000 0.00001 -0.00000 0.00000 2.09860 A21 2.08895 0.00000 -0.00000 0.00000 0.00000 2.08895 A22 2.09835 -0.00000 -0.00000 -0.00000 -0.00000 2.09835 A23 2.09284 -0.00000 0.00000 -0.00001 -0.00001 2.09283 A24 2.09199 0.00000 -0.00000 0.00001 0.00001 2.09200 A25 2.04976 0.00002 0.00027 -0.00010 0.00018 2.04993 A26 2.04172 0.00002 0.00035 -0.00007 0.00028 2.04199 A27 1.98948 -0.00001 0.00020 0.00006 0.00026 1.98973 A28 1.75050 -0.00001 -0.00046 0.00028 -0.00019 1.75031 A29 2.32424 0.00002 0.00020 -0.00005 0.00015 2.32439 A30 2.20845 -0.00001 0.00026 -0.00022 0.00004 2.20849 A31 1.98696 0.00003 0.00001 0.00008 0.00009 1.98705 D1 -0.85428 -0.00008 0.00007 -0.00095 -0.00088 -0.85515 D2 2.28395 -0.00008 0.00011 -0.00089 -0.00078 2.28316 D3 0.87332 0.00009 0.00017 -0.00055 -0.00038 0.87294 D4 -2.27164 0.00009 0.00021 -0.00050 -0.00029 -2.27193 D5 3.10308 -0.00002 0.00008 -0.00095 -0.00087 3.10221 D6 -0.04188 -0.00002 0.00012 -0.00090 -0.00078 -0.04266 D7 -2.24196 -0.00002 -0.00028 0.00011 -0.00016 -2.24212 D8 0.22101 0.00003 0.00100 -0.00003 0.00097 0.22199 D9 1.95104 -0.00005 -0.00020 -0.00020 -0.00040 1.95064 D10 -1.86918 -0.00000 0.00107 -0.00034 0.00073 -1.86844 D11 0.07943 -0.00005 -0.00041 0.00026 -0.00014 0.07929 D12 2.54240 -0.00001 0.00087 0.00013 0.00099 2.54340 D13 -2.16368 -0.00005 -0.00053 -0.00027 -0.00080 -2.16448 D14 0.97836 -0.00003 -0.00071 -0.00062 -0.00133 0.97703 D15 -0.04050 -0.00007 -0.00073 0.00021 -0.00053 -0.04102 D16 3.10154 -0.00005 -0.00091 -0.00015 -0.00106 3.10048 D17 1.87593 -0.00000 -0.00038 -0.00010 -0.00048 1.87545 D18 -1.26522 0.00002 -0.00056 -0.00045 -0.00101 -1.26623 D19 3.13653 0.00000 0.00002 0.00007 0.00009 3.13662 D20 -0.00471 -0.00000 0.00001 -0.00003 -0.00003 -0.00474 D21 -0.00168 0.00000 -0.00002 0.00002 -0.00000 -0.00168 D22 3.14026 -0.00000 -0.00003 -0.00009 -0.00012 3.14014 D23 -3.13492 -0.00000 -0.00001 -0.00009 -0.00010 -3.13501 D24 0.00315 -0.00000 -0.00004 -0.00001 -0.00005 0.00310 D25 0.00337 -0.00000 0.00003 -0.00003 -0.00001 0.00337 D26 3.14144 0.00000 -0.00000 0.00004 0.00004 3.14148 D27 -0.00030 -0.00000 -0.00000 -0.00002 -0.00002 -0.00032 D28 3.14034 -0.00000 -0.00001 -0.00003 -0.00003 3.14031 D29 3.14095 0.00000 0.00001 0.00009 0.00009 3.14104 D30 -0.00160 0.00000 0.00001 0.00008 0.00009 -0.00151 D31 0.00060 0.00000 0.00002 0.00003 0.00005 0.00065 D32 -3.14063 0.00000 -0.00000 0.00001 0.00001 -3.14063 D33 -3.14003 0.00000 0.00002 0.00004 0.00006 -3.13997 D34 0.00192 0.00000 0.00000 0.00002 0.00002 0.00194 D35 0.00108 -0.00000 -0.00000 -0.00005 -0.00006 0.00103 D36 -3.13988 -0.00000 0.00000 -0.00005 -0.00005 -3.13993 D37 -3.14086 -0.00000 0.00001 -0.00003 -0.00001 -3.14088 D38 0.00136 -0.00000 0.00002 -0.00003 -0.00001 0.00135 D39 -0.00308 0.00000 -0.00002 0.00005 0.00003 -0.00305 D40 -3.14116 -0.00000 0.00001 -0.00002 -0.00001 -3.14117 D41 3.13788 0.00000 -0.00003 0.00005 0.00003 3.13791 D42 -0.00019 -0.00000 0.00001 -0.00002 -0.00002 -0.00021 D43 -3.13856 -0.00002 0.00022 -0.00007 0.00015 -3.13841 D44 0.00358 0.00000 -0.00000 -0.00051 -0.00051 0.00307 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.002006 0.001800 NO RMS Displacement 0.000565 0.001200 YES Predicted change in Energy=-3.134878D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007838 -0.001235 0.005565 2 6 0 0.005486 -0.000709 1.513477 3 6 0 1.197168 0.001000 2.242496 4 6 0 1.164906 0.007425 3.631541 5 6 0 -0.055160 0.012571 4.302954 6 6 0 -1.243715 0.010485 3.580649 7 6 0 -1.214172 0.002033 2.189806 8 1 0 -2.142113 0.000833 1.630476 9 1 0 -2.195643 0.016018 4.096862 10 1 0 -0.077582 0.018480 5.385782 11 1 0 2.093345 0.007499 4.188836 12 1 0 2.156967 -0.002418 1.738337 13 6 0 0.878527 1.000992 -0.804705 14 1 0 0.385841 1.580222 -1.576437 15 1 0 1.635011 1.550036 -0.256811 16 6 0 0.844851 -0.995724 -0.728577 17 8 0 1.551925 -0.207951 -1.455872 18 8 0 0.907999 -2.260214 -0.705577 19 1 0 1.576388 -2.634420 -1.315551 20 1 0 -1.012227 -0.042836 -0.381315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507914 0.000000 3 C 2.533450 1.396989 0.000000 4 C 3.806124 2.414646 1.389435 0.000000 5 C 4.297873 2.790168 2.411213 1.392618 0.000000 6 C 3.787842 2.415332 2.783641 2.409161 1.390824 7 C 2.502843 1.394631 2.411916 2.781841 2.410149 8 H 2.694926 2.150784 3.394903 3.865317 3.390819 9 H 4.646971 3.393984 3.866532 3.392623 2.150385 10 H 5.380931 3.873244 3.391982 2.149712 1.083076 11 H 4.674310 3.393636 2.142759 1.082856 2.151539 12 H 2.760662 2.163200 1.084159 2.137405 3.386885 13 C 1.555344 2.671998 3.222879 4.555158 5.285540 14 H 2.268617 3.491644 4.211465 5.495786 6.100759 15 H 2.263399 2.862530 2.972836 4.209504 5.100190 16 C 1.492838 2.592565 3.153547 4.485462 5.209893 17 O 2.136056 3.354319 3.721214 5.106656 5.982928 18 O 2.533574 3.293037 3.726639 4.900895 5.583781 19 H 3.337569 4.172238 4.443978 5.623378 6.421535 20 H 1.091759 2.151221 3.430413 4.565681 4.781363 6 7 8 9 10 6 C 0.000000 7 C 1.391183 0.000000 8 H 2.147181 1.083478 0.000000 9 H 1.082901 2.144841 2.467014 0.000000 10 H 2.149055 3.392105 4.285432 2.479416 0.000000 11 H 3.392030 3.864689 4.948166 4.289982 2.479057 12 H 3.867676 3.401238 4.300434 4.950575 4.277558 13 C 4.971554 3.787401 4.006830 5.869076 6.340474 14 H 5.631613 4.385807 4.378277 6.426283 7.150265 15 H 5.038193 4.062030 4.497616 5.998466 6.092413 16 C 4.893260 3.708376 3.934490 5.792503 6.266170 17 O 5.764535 4.581086 4.818200 6.702782 7.036675 18 O 5.306381 4.243184 4.457875 6.154449 6.577877 19 H 6.238692 5.198619 5.426867 7.109659 7.394685 20 H 3.969080 2.579430 2.307781 4.632279 5.842665 11 12 13 14 15 11 H 0.000000 12 H 2.451345 0.000000 13 C 5.234335 3.017997 0.000000 14 H 6.215095 4.077912 1.083428 0.000000 15 H 4.727924 2.581311 1.083470 1.817347 0.000000 16 C 5.171668 2.965463 1.998450 2.750464 2.706993 17 O 5.674705 3.257497 1.529387 2.138188 2.129593 18 O 5.522938 3.553910 3.262845 3.972404 3.904861 19 H 6.127419 4.073173 3.736870 4.387331 4.316716 20 H 5.525703 3.812919 2.200860 2.453003 3.092024 16 17 18 19 20 16 C 0.000000 17 O 1.284328 0.000000 18 O 1.266274 2.278018 0.000000 19 H 1.888123 2.430646 0.979205 0.000000 20 H 2.115969 2.785105 2.951131 3.780216 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 -0.973124 0.748971 -0.203375 2 6 0 0.470164 0.323066 -0.106786 3 6 0 0.859323 -0.992467 -0.370428 4 6 0 2.197420 -1.355419 -0.279382 5 6 0 3.156306 -0.409583 0.074616 6 6 0 2.772710 0.901046 0.338241 7 6 0 1.433327 1.266571 0.249737 8 1 0 1.138296 2.288613 0.455439 9 1 0 3.513750 1.641535 0.612486 10 1 0 4.198831 -0.694852 0.144015 11 1 0 2.490226 -2.377607 -0.484257 12 1 0 0.128059 -1.743213 -0.647979 13 6 0 -1.840329 0.400594 -1.446631 14 1 0 -2.373996 1.212138 -1.926644 15 1 0 -1.438935 -0.331984 -2.136645 16 6 0 -2.024527 -0.051361 0.491309 17 8 0 -2.798533 -0.320636 -0.497581 18 8 0 -2.187165 -0.409023 1.695085 19 1 0 -2.993567 -0.944286 1.843587 20 1 0 -1.084701 1.798423 0.076157 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5468937 0.6643003 0.6590125 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 577.7764082311 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 -0.973124 0.748971 -0.203375 2 C 2 1.9255 1.100 0.470164 0.323066 -0.106786 3 C 3 1.9255 1.100 0.859323 -0.992467 -0.370428 4 C 4 1.9255 1.100 2.197420 -1.355419 -0.279382 5 C 5 1.9255 1.100 3.156306 -0.409583 0.074616 6 C 6 1.9255 1.100 2.772710 0.901046 0.338241 7 C 7 1.9255 1.100 1.433327 1.266571 0.249737 8 H 8 1.4430 1.100 1.138296 2.288613 0.455439 9 H 9 1.4430 1.100 3.513750 1.641535 0.612486 10 H 10 1.4430 1.100 4.198831 -0.694852 0.144015 11 H 11 1.4430 1.100 2.490226 -2.377607 -0.484257 12 H 12 1.4430 1.100 0.128059 -1.743213 -0.647979 13 C 13 1.9255 1.100 -1.840329 0.400594 -1.446631 14 H 14 1.4430 1.100 -2.373996 1.212138 -1.926644 15 H 15 1.4430 1.100 -1.438935 -0.331984 -2.136645 16 C 16 1.9255 1.100 -2.024527 -0.051361 0.491309 17 O 17 1.7500 1.100 -2.798533 -0.320636 -0.497581 18 O 18 1.7500 1.100 -2.187165 -0.409023 1.695085 19 H 19 1.4430 1.100 -2.993567 -0.944286 1.843587 20 H 20 1.4430 1.100 -1.084701 1.798423 0.076157 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.98D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/556668/Gau-26295.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.002750 -0.000034 0.000002 Ang= -0.32 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8336667. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 264. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1655 947. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 264. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1377 1145. Error on total polarization charges = 0.01091 SCF Done: E(RB3LYP) = -498.759504337 A.U. after 8 cycles NFock= 8 Conv=0.31D-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 0.000041707 0.000001259 0.000068380 2 6 -0.000017908 -0.000007003 -0.000037047 3 6 0.000003263 -0.000007688 0.000012676 4 6 0.000000576 -0.000002750 0.000000265 5 6 -0.000005121 0.000000967 0.000001396 6 6 -0.000006659 0.000009468 -0.000003436 7 6 -0.000007481 0.000011010 0.000002910 8 1 -0.000000730 0.000009747 -0.000006312 9 1 -0.000004436 0.000009405 -0.000003792 10 1 -0.000006333 0.000001852 -0.000000047 11 1 -0.000004359 -0.000006729 0.000003967 12 1 -0.000011592 0.000006114 0.000001174 13 6 0.000007822 0.000030608 -0.000016877 14 1 0.000005576 -0.000006756 -0.000002969 15 1 0.000006198 -0.000011168 0.000004216 16 6 -0.000010753 -0.000051911 -0.000001108 17 8 0.000008928 0.000018231 -0.000004447 18 8 0.000005721 0.000004264 0.000005914 19 1 -0.000014915 -0.000011400 0.000002035 20 1 0.000010497 0.000002480 -0.000026898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068380 RMS 0.000016014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020355 RMS 0.000008050 Search for a local minimum. Step number 13 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 7 6 8 5 9 10 11 12 13 DE= 1.46D-06 DEPred=-3.13D-07 R=-4.66D+00 Trust test=-4.66D+00 RLast= 3.45D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00611 0.00880 0.01493 0.01767 0.02091 Eigenvalues --- 0.02115 0.02123 0.02131 0.02137 0.02140 Eigenvalues --- 0.02144 0.02153 0.03294 0.03589 0.05048 Eigenvalues --- 0.06549 0.07809 0.10859 0.15520 0.15912 Eigenvalues --- 0.15996 0.16000 0.16000 0.16001 0.16386 Eigenvalues --- 0.16969 0.21994 0.22004 0.23449 0.24607 Eigenvalues --- 0.24877 0.25567 0.27600 0.30757 0.31407 Eigenvalues --- 0.34264 0.35077 0.35194 0.35232 0.35250 Eigenvalues --- 0.35282 0.35298 0.35540 0.41758 0.41854 Eigenvalues --- 0.45637 0.46203 0.46248 0.46830 0.48930 Eigenvalues --- 0.50673 0.72372 0.83423 1.73713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-7.28206529D-08. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023616 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84954 -0.00002 0.00000 -0.00009 -0.00009 2.84946 R2 2.93917 0.00002 0.00000 0.00008 0.00008 2.93925 R3 2.82106 0.00001 0.00000 0.00004 0.00004 2.82110 R4 2.06313 0.00000 0.00000 0.00002 0.00002 2.06315 R5 2.63993 0.00000 0.00000 0.00001 0.00001 2.63994 R6 2.63547 0.00001 0.00000 0.00004 0.00004 2.63551 R7 2.62565 -0.00000 0.00000 0.00000 0.00000 2.62565 R8 2.04876 -0.00001 0.00000 -0.00002 -0.00002 2.04874 R9 2.63167 0.00000 0.00000 0.00001 0.00001 2.63168 R10 2.04630 0.00000 0.00000 0.00001 0.00001 2.04631 R11 2.62828 0.00001 0.00000 0.00003 0.00003 2.62830 R12 2.04672 0.00000 0.00000 0.00001 0.00001 2.04673 R13 2.62895 0.00001 0.00000 0.00003 0.00003 2.62898 R14 2.04639 -0.00000 0.00000 0.00001 0.00001 2.04639 R15 2.04748 0.00000 0.00000 0.00001 0.00001 2.04749 R16 2.04738 0.00000 0.00000 0.00001 0.00001 2.04739 R17 2.04746 -0.00000 0.00000 -0.00001 -0.00001 2.04745 R18 2.42703 0.00002 0.00000 0.00006 0.00006 2.42709 R19 2.39291 -0.00000 0.00000 -0.00001 -0.00001 2.39290 R20 1.85043 -0.00000 0.00000 -0.00001 -0.00001 1.85042 A1 2.11953 0.00001 0.00000 0.00023 0.00023 2.11976 A2 2.08620 0.00000 0.00000 0.00019 0.00019 2.08638 A3 1.93149 0.00001 0.00000 0.00003 0.00003 1.93152 A4 1.42952 0.00001 0.00000 0.00006 0.00006 1.42958 A5 1.94227 -0.00002 0.00000 -0.00027 -0.00027 1.94200 A6 1.90098 -0.00002 0.00000 -0.00030 -0.00030 1.90068 A7 2.11826 -0.00001 0.00000 -0.00006 -0.00006 2.11820 A8 2.07866 0.00002 0.00000 0.00008 0.00008 2.07875 A9 2.08626 -0.00001 0.00000 -0.00003 -0.00003 2.08623 A10 2.09659 0.00001 0.00000 0.00005 0.00005 2.09664 A11 2.10890 -0.00001 0.00000 -0.00008 -0.00008 2.10882 A12 2.07769 0.00000 0.00000 0.00004 0.00004 2.07773 A13 2.09711 -0.00000 0.00000 -0.00002 -0.00002 2.09709 A14 2.08817 0.00000 0.00000 0.00001 0.00001 2.08818 A15 2.09790 0.00000 0.00000 0.00001 0.00001 2.09792 A16 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A17 2.09459 -0.00000 0.00000 -0.00001 -0.00001 2.09458 A18 2.09617 0.00000 0.00000 0.00001 0.00001 2.09618 A19 2.09563 0.00000 0.00000 0.00001 0.00001 2.09564 A20 2.09860 -0.00000 0.00000 -0.00002 -0.00002 2.09859 A21 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A22 2.09835 -0.00000 0.00000 -0.00001 -0.00001 2.09834 A23 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A24 2.09200 0.00000 0.00000 0.00001 0.00001 2.09201 A25 2.04993 -0.00001 0.00000 -0.00004 -0.00004 2.04989 A26 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 A27 1.98973 0.00001 0.00000 0.00010 0.00010 1.98984 A28 1.75031 -0.00001 0.00000 -0.00007 -0.00007 1.75024 A29 2.32439 -0.00000 0.00000 -0.00002 -0.00002 2.32437 A30 2.20849 0.00002 0.00000 0.00009 0.00009 2.20858 A31 1.98705 0.00001 0.00000 0.00015 0.00015 1.98720 D1 -0.85515 -0.00001 0.00000 -0.00029 -0.00029 -0.85545 D2 2.28316 -0.00001 0.00000 -0.00033 -0.00033 2.28283 D3 0.87294 0.00001 0.00000 0.00008 0.00008 0.87301 D4 -2.27193 0.00001 0.00000 0.00004 0.00004 -2.27189 D5 3.10221 -0.00000 0.00000 -0.00015 -0.00015 3.10205 D6 -0.04266 -0.00000 0.00000 -0.00019 -0.00019 -0.04285 D7 -2.24212 0.00000 0.00000 0.00034 0.00034 -2.24178 D8 0.22199 0.00000 0.00000 0.00047 0.00047 0.22246 D9 1.95064 -0.00001 0.00000 0.00004 0.00004 1.95067 D10 -1.86844 -0.00001 0.00000 0.00017 0.00017 -1.86828 D11 0.07929 0.00000 0.00000 0.00032 0.00032 0.07961 D12 2.54340 0.00000 0.00000 0.00045 0.00045 2.54385 D13 -2.16448 -0.00001 0.00000 -0.00048 -0.00048 -2.16496 D14 0.97703 -0.00001 0.00000 -0.00023 -0.00023 0.97680 D15 -0.04102 0.00001 0.00000 -0.00014 -0.00014 -0.04117 D16 3.10048 0.00001 0.00000 0.00011 0.00011 3.10059 D17 1.87545 -0.00001 0.00000 -0.00040 -0.00040 1.87505 D18 -1.26623 -0.00000 0.00000 -0.00014 -0.00014 -1.26638 D19 3.13662 0.00000 0.00000 0.00023 0.00023 3.13685 D20 -0.00474 0.00001 0.00000 0.00031 0.00031 -0.00443 D21 -0.00168 0.00000 0.00000 0.00026 0.00026 -0.00142 D22 3.14014 0.00001 0.00000 0.00035 0.00035 3.14049 D23 -3.13501 -0.00000 0.00000 -0.00016 -0.00015 -3.13517 D24 0.00310 -0.00000 0.00000 -0.00009 -0.00009 0.00302 D25 0.00337 -0.00000 0.00000 -0.00019 -0.00019 0.00317 D26 3.14148 -0.00000 0.00000 -0.00012 -0.00012 3.14136 D27 -0.00032 -0.00000 0.00000 -0.00013 -0.00013 -0.00045 D28 3.14031 -0.00000 0.00000 -0.00012 -0.00012 3.14019 D29 3.14104 -0.00000 0.00000 -0.00021 -0.00021 3.14083 D30 -0.00151 -0.00000 0.00000 -0.00020 -0.00020 -0.00172 D31 0.00065 -0.00000 0.00000 -0.00008 -0.00008 0.00057 D32 -3.14063 -0.00000 0.00000 -0.00001 -0.00001 -3.14064 D33 -3.13997 -0.00000 0.00000 -0.00009 -0.00009 -3.14006 D34 0.00194 -0.00000 0.00000 -0.00002 -0.00002 0.00191 D35 0.00103 0.00000 0.00000 0.00015 0.00015 0.00118 D36 -3.13993 0.00000 0.00000 0.00006 0.00006 -3.13987 D37 -3.14088 0.00000 0.00000 0.00009 0.00009 -3.14079 D38 0.00135 -0.00000 0.00000 -0.00000 -0.00000 0.00135 D39 -0.00305 -0.00000 0.00000 -0.00002 -0.00002 -0.00306 D40 -3.14117 -0.00000 0.00000 -0.00008 -0.00008 -3.14125 D41 3.13791 0.00000 0.00000 0.00007 0.00007 3.13798 D42 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00020 D43 -3.13841 -0.00001 0.00000 -0.00049 -0.00049 -3.13890 D44 0.00307 -0.00001 0.00000 -0.00018 -0.00018 0.00289 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000758 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-3.641177D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5079 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5553 -DE/DX = 0.0 ! ! R3 R(1,16) 1.4928 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.397 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3946 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0842 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3926 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0829 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3908 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0831 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3912 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0829 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0835 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0834 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0835 -DE/DX = 0.0 ! ! R18 R(16,17) 1.2843 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2663 -DE/DX = 0.0 ! ! R20 R(18,19) 0.9792 -DE/DX = 0.0 ! ! A1 A(2,1,13) 121.4401 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.5302 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.666 -DE/DX = 0.0 ! ! A4 A(13,1,16) 81.9056 -DE/DX = 0.0 ! ! A5 A(13,1,20) 111.2838 -DE/DX = 0.0 ! ! A6 A(16,1,20) 108.918 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.3671 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.0987 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.5339 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.1259 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.8312 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.0428 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1555 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.6435 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.2011 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8872 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0113 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.1015 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0709 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.2411 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.688 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.2263 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.9103 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.8631 -DE/DX = 0.0 ! ! A25 A(1,13,14) 117.4525 -DE/DX = 0.0 ! ! A26 A(1,13,15) 116.9976 -DE/DX = 0.0 ! ! A27 A(14,13,15) 114.0033 -DE/DX = 0.0 ! ! A28 A(1,16,17) 100.2854 -DE/DX = 0.0 ! ! A29 A(1,16,18) 133.1777 -DE/DX = 0.0 ! ! A30 A(17,16,18) 126.5369 -DE/DX = 0.0 ! ! A31 A(16,18,19) 113.8497 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -48.9967 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 130.8156 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 50.0156 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -130.1721 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 177.7434 -DE/DX = 0.0 ! ! D6 D(20,1,2,7) -2.4443 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -128.4641 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) 12.7188 -DE/DX = 0.0 ! ! D9 D(16,1,13,14) 111.7632 -DE/DX = 0.0 ! ! D10 D(16,1,13,15) -107.0539 -DE/DX = 0.0 ! ! D11 D(20,1,13,14) 4.5431 -DE/DX = 0.0 ! ! D12 D(20,1,13,15) 145.7259 -DE/DX = 0.0 ! ! D13 D(2,1,16,17) -124.0154 -DE/DX = 0.0 ! ! D14 D(2,1,16,18) 55.9795 -DE/DX = 0.0 ! ! D15 D(13,1,16,17) -2.3505 -DE/DX = 0.0 ! ! D16 D(13,1,16,18) 177.6444 -DE/DX = 0.0 ! ! D17 D(20,1,16,17) 107.4553 -DE/DX = 0.0 ! ! D18 D(20,1,16,18) -72.5498 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 179.715 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) -0.2715 -DE/DX = 0.0 ! ! D21 D(7,2,3,4) -0.0965 -DE/DX = 0.0 ! ! D22 D(7,2,3,12) 179.917 -DE/DX = 0.0 ! ! D23 D(1,2,7,6) -179.623 -DE/DX = 0.0 ! ! D24 D(1,2,7,8) 0.1779 -DE/DX = 0.0 ! ! D25 D(3,2,7,6) 0.1928 -DE/DX = 0.0 ! ! D26 D(3,2,7,8) 179.9937 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) -0.0182 -DE/DX = 0.0 ! ! D28 D(2,3,4,11) 179.9265 -DE/DX = 0.0 ! ! D29 D(12,3,4,5) 179.9686 -DE/DX = 0.0 ! ! D30 D(12,3,4,11) -0.0868 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 0.0374 -DE/DX = 0.0 ! ! D32 D(3,4,5,10) -179.9447 -DE/DX = 0.0 ! ! D33 D(11,4,5,6) -179.907 -DE/DX = 0.0 ! ! D34 D(11,4,5,10) 0.111 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) 0.0589 -DE/DX = 0.0 ! ! D36 D(4,5,6,9) -179.9046 -DE/DX = 0.0 ! ! D37 D(10,5,6,7) -179.9591 -DE/DX = 0.0 ! ! D38 D(10,5,6,9) 0.0775 -DE/DX = 0.0 ! ! D39 D(5,6,7,2) -0.1747 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) -179.9756 -DE/DX = 0.0 ! ! D41 D(9,6,7,2) 179.789 -DE/DX = 0.0 ! ! D42 D(9,6,7,8) -0.0119 -DE/DX = 0.0 ! ! D43 D(1,16,18,19) -179.8178 -DE/DX = 0.0 ! ! D44 D(17,16,18,19) 0.1759 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007838 -0.001235 0.005565 2 6 0 0.005486 -0.000709 1.513477 3 6 0 1.197168 0.001000 2.242496 4 6 0 1.164906 0.007425 3.631541 5 6 0 -0.055160 0.012571 4.302954 6 6 0 -1.243715 0.010485 3.580649 7 6 0 -1.214172 0.002033 2.189806 8 1 0 -2.142113 0.000833 1.630476 9 1 0 -2.195643 0.016018 4.096862 10 1 0 -0.077582 0.018480 5.385782 11 1 0 2.093345 0.007499 4.188836 12 1 0 2.156967 -0.002418 1.738337 13 6 0 0.878527 1.000992 -0.804705 14 1 0 0.385841 1.580222 -1.576437 15 1 0 1.635011 1.550036 -0.256811 16 6 0 0.844851 -0.995724 -0.728577 17 8 0 1.551925 -0.207951 -1.455872 18 8 0 0.907999 -2.260214 -0.705577 19 1 0 1.576388 -2.634420 -1.315551 20 1 0 -1.012227 -0.042836 -0.381315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507914 0.000000 3 C 2.533450 1.396989 0.000000 4 C 3.806124 2.414646 1.389435 0.000000 5 C 4.297873 2.790168 2.411213 1.392618 0.000000 6 C 3.787842 2.415332 2.783641 2.409161 1.390824 7 C 2.502843 1.394631 2.411916 2.781841 2.410149 8 H 2.694926 2.150784 3.394903 3.865317 3.390819 9 H 4.646971 3.393984 3.866532 3.392623 2.150385 10 H 5.380931 3.873244 3.391982 2.149712 1.083076 11 H 4.674310 3.393636 2.142759 1.082856 2.151539 12 H 2.760662 2.163200 1.084159 2.137405 3.386885 13 C 1.555344 2.671998 3.222879 4.555158 5.285540 14 H 2.268617 3.491644 4.211465 5.495786 6.100759 15 H 2.263399 2.862530 2.972836 4.209504 5.100190 16 C 1.492838 2.592565 3.153547 4.485462 5.209893 17 O 2.136056 3.354319 3.721214 5.106656 5.982928 18 O 2.533574 3.293037 3.726639 4.900895 5.583781 19 H 3.337569 4.172238 4.443978 5.623378 6.421535 20 H 1.091759 2.151221 3.430413 4.565681 4.781363 6 7 8 9 10 6 C 0.000000 7 C 1.391183 0.000000 8 H 2.147181 1.083478 0.000000 9 H 1.082901 2.144841 2.467014 0.000000 10 H 2.149055 3.392105 4.285432 2.479416 0.000000 11 H 3.392030 3.864689 4.948166 4.289982 2.479057 12 H 3.867676 3.401238 4.300434 4.950575 4.277558 13 C 4.971554 3.787401 4.006830 5.869076 6.340474 14 H 5.631613 4.385807 4.378277 6.426283 7.150265 15 H 5.038193 4.062030 4.497616 5.998466 6.092413 16 C 4.893260 3.708376 3.934490 5.792503 6.266170 17 O 5.764535 4.581086 4.818200 6.702782 7.036675 18 O 5.306381 4.243184 4.457875 6.154449 6.577877 19 H 6.238692 5.198619 5.426867 7.109659 7.394685 20 H 3.969080 2.579430 2.307781 4.632279 5.842665 11 12 13 14 15 11 H 0.000000 12 H 2.451345 0.000000 13 C 5.234335 3.017997 0.000000 14 H 6.215095 4.077912 1.083428 0.000000 15 H 4.727924 2.581311 1.083470 1.817347 0.000000 16 C 5.171668 2.965463 1.998450 2.750464 2.706993 17 O 5.674705 3.257497 1.529387 2.138188 2.129593 18 O 5.522938 3.553910 3.262845 3.972404 3.904861 19 H 6.127419 4.073173 3.736870 4.387331 4.316716 20 H 5.525703 3.812919 2.200860 2.453003 3.092024 16 17 18 19 20 16 C 0.000000 17 O 1.284328 0.000000 18 O 1.266274 2.278018 0.000000 19 H 1.888123 2.430646 0.979205 0.000000 20 H 2.115969 2.785105 2.951131 3.780216 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 -0.973124 0.748971 -0.203375 2 6 0 0.470164 0.323066 -0.106786 3 6 0 0.859323 -0.992467 -0.370428 4 6 0 2.197420 -1.355419 -0.279382 5 6 0 3.156306 -0.409583 0.074616 6 6 0 2.772710 0.901046 0.338241 7 6 0 1.433327 1.266571 0.249737 8 1 0 1.138296 2.288613 0.455439 9 1 0 3.513750 1.641535 0.612486 10 1 0 4.198831 -0.694852 0.144015 11 1 0 2.490226 -2.377607 -0.484257 12 1 0 0.128059 -1.743213 -0.647979 13 6 0 -1.840329 0.400594 -1.446631 14 1 0 -2.373996 1.212138 -1.926644 15 1 0 -1.438935 -0.331984 -2.136645 16 6 0 -2.024527 -0.051361 0.491309 17 8 0 -2.798533 -0.320636 -0.497581 18 8 0 -2.187165 -0.409023 1.695085 19 1 0 -2.993567 -0.944286 1.843587 20 1 0 -1.084701 1.798423 0.076157 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5468937 0.6643003 0.6590125 ********************************************************************** 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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27286 -19.26363 -10.41119 -10.29282 -10.25943 Alpha occ. eigenvalues -- -10.21748 -10.19764 -10.19603 -10.19178 -10.19116 Alpha occ. eigenvalues -- -10.19058 -1.23424 -1.16643 -0.89501 -0.85146 Alpha occ. eigenvalues -- -0.77202 -0.76998 -0.76438 -0.69206 -0.64150 Alpha occ. eigenvalues -- -0.63300 -0.60226 -0.58756 -0.57421 -0.52319 Alpha occ. eigenvalues -- -0.49729 -0.48683 -0.48324 -0.47259 -0.45739 Alpha occ. eigenvalues -- -0.44369 -0.43713 -0.42033 -0.40647 -0.38757 Alpha occ. eigenvalues -- -0.37165 -0.36559 -0.27824 -0.27779 Alpha virt. eigenvalues -- -0.09929 -0.04500 -0.03317 -0.01841 -0.00886 Alpha virt. eigenvalues -- 0.00594 0.01314 0.01736 0.03622 0.03777 Alpha virt. eigenvalues -- 0.04727 0.05443 0.05853 0.06751 0.06942 Alpha virt. eigenvalues -- 0.07955 0.08183 0.09115 0.09793 0.09932 Alpha virt. eigenvalues -- 0.10451 0.10985 0.11512 0.12517 0.13509 Alpha virt. eigenvalues -- 0.13597 0.13661 0.14360 0.14810 0.15764 Alpha virt. eigenvalues -- 0.15956 0.16226 0.17039 0.18061 0.18679 Alpha virt. eigenvalues -- 0.19206 0.19586 0.19948 0.20504 0.20643 Alpha virt. eigenvalues -- 0.21242 0.21564 0.21790 0.22453 0.23093 Alpha virt. eigenvalues -- 0.23541 0.23790 0.24027 0.24796 0.26081 Alpha virt. eigenvalues -- 0.26293 0.27112 0.27679 0.28501 0.28819 Alpha virt. eigenvalues -- 0.29266 0.29683 0.31001 0.31495 0.31928 Alpha virt. eigenvalues -- 0.32696 0.33266 0.34146 0.34926 0.35253 Alpha virt. eigenvalues -- 0.38954 0.39946 0.41149 0.44272 0.45605 Alpha virt. eigenvalues -- 0.47181 0.48272 0.50398 0.50494 0.50902 Alpha virt. eigenvalues -- 0.51371 0.51675 0.52255 0.53266 0.53475 Alpha virt. eigenvalues -- 0.54860 0.55498 0.57302 0.58259 0.58846 Alpha virt. eigenvalues -- 0.59695 0.60383 0.60918 0.62288 0.62531 Alpha virt. eigenvalues -- 0.63113 0.63271 0.64842 0.65564 0.66541 Alpha virt. eigenvalues -- 0.66909 0.68178 0.69137 0.70235 0.70926 Alpha virt. eigenvalues -- 0.71194 0.72916 0.74447 0.75115 0.76744 Alpha virt. eigenvalues -- 0.77754 0.78133 0.79520 0.80302 0.81364 Alpha virt. eigenvalues -- 0.81472 0.82082 0.83705 0.83986 0.85329 Alpha virt. eigenvalues -- 0.86772 0.88657 0.90540 0.94046 0.96172 Alpha virt. eigenvalues -- 0.97678 0.98575 1.01215 1.01644 1.03553 Alpha virt. eigenvalues -- 1.04012 1.06269 1.06513 1.09036 1.09185 Alpha virt. eigenvalues -- 1.09321 1.10965 1.12732 1.15543 1.17324 Alpha virt. eigenvalues -- 1.17806 1.19668 1.20511 1.22540 1.23650 Alpha virt. eigenvalues -- 1.25613 1.27554 1.28910 1.29965 1.31007 Alpha virt. eigenvalues -- 1.32101 1.32764 1.33440 1.34162 1.35465 Alpha virt. eigenvalues -- 1.39246 1.40285 1.44162 1.45090 1.47273 Alpha virt. eigenvalues -- 1.48715 1.49422 1.50909 1.53415 1.55729 Alpha virt. eigenvalues -- 1.57608 1.59636 1.62103 1.62502 1.64053 Alpha virt. eigenvalues -- 1.66570 1.68865 1.71748 1.73209 1.76806 Alpha virt. eigenvalues -- 1.77431 1.79965 1.81670 1.84710 1.87132 Alpha virt. eigenvalues -- 1.91075 1.92904 1.95638 1.99207 2.00697 Alpha virt. eigenvalues -- 2.02244 2.06050 2.12832 2.16732 2.17959 Alpha virt. eigenvalues -- 2.21408 2.22536 2.25237 2.27596 2.32132 Alpha virt. eigenvalues -- 2.32943 2.34325 2.38690 2.41315 2.43316 Alpha virt. eigenvalues -- 2.46364 2.49225 2.53588 2.57741 2.63350 Alpha virt. eigenvalues -- 2.63500 2.65660 2.66395 2.72036 2.72852 Alpha virt. eigenvalues -- 2.74577 2.76228 2.77513 2.79889 2.81697 Alpha virt. eigenvalues -- 2.82728 2.83002 2.86900 2.89284 2.90504 Alpha virt. eigenvalues -- 2.91680 2.95999 2.97380 2.99662 3.05206 Alpha virt. eigenvalues -- 3.06105 3.09129 3.10253 3.11042 3.12985 Alpha virt. eigenvalues -- 3.16262 3.17262 3.19588 3.21811 3.24273 Alpha virt. eigenvalues -- 3.25315 3.27433 3.28086 3.28536 3.29015 Alpha virt. eigenvalues -- 3.32548 3.34028 3.34097 3.36176 3.40128 Alpha virt. eigenvalues -- 3.40937 3.41798 3.44502 3.45956 3.47841 Alpha virt. eigenvalues -- 3.49252 3.52065 3.53537 3.54670 3.56977 Alpha virt. eigenvalues -- 3.57402 3.58149 3.59023 3.60941 3.61672 Alpha virt. eigenvalues -- 3.65219 3.65702 3.70588 3.73413 3.74142 Alpha virt. eigenvalues -- 3.75181 3.76973 3.78176 3.79586 3.82674 Alpha virt. eigenvalues -- 3.86681 3.88177 3.90947 3.92247 3.92976 Alpha virt. eigenvalues -- 3.95392 3.97316 4.08051 4.10461 4.14434 Alpha virt. eigenvalues -- 4.18310 4.24289 4.30511 4.46095 4.52628 Alpha virt. eigenvalues -- 4.58250 4.67412 4.81205 4.89069 4.92824 Alpha virt. eigenvalues -- 4.98552 5.28465 5.34988 5.37280 5.64672 Alpha virt. eigenvalues -- 6.08127 6.70559 6.85911 6.88482 6.93659 Alpha virt. eigenvalues -- 7.00174 7.02415 7.11340 7.17612 7.27546 Alpha virt. eigenvalues -- 7.33735 23.65612 23.84568 23.92612 23.99301 Alpha virt. eigenvalues -- 24.01434 24.06693 24.09651 24.11822 24.16264 Alpha virt. eigenvalues -- 49.88064 49.95057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.614800 -2.821894 -1.317217 -0.102351 -0.024858 -0.195987 2 C -2.821894 10.044573 1.084332 0.083326 -0.826543 0.434846 3 C -1.317217 1.084332 8.923286 -0.597620 0.303906 -0.469320 4 C -0.102351 0.083326 -0.597620 7.492283 0.089987 0.564065 5 C -0.024858 -0.826543 0.303906 0.089987 5.536656 0.082133 6 C -0.195987 0.434846 -0.469320 0.564065 0.082133 6.021247 7 C 1.887588 -2.963247 -1.917718 -1.559726 0.542179 -0.519020 8 H 0.004909 -0.121796 -0.016544 -0.000624 0.021603 -0.050408 9 H 0.005051 0.008005 -0.011222 0.023869 -0.071239 0.439122 10 H 0.000792 -0.006330 0.029703 -0.086067 0.459316 -0.074004 11 H 0.003286 0.041254 -0.079399 0.448880 -0.088978 0.024084 12 H 0.055639 -0.073598 0.398058 -0.086328 0.017762 -0.014693 13 C -0.014232 -0.000598 0.243143 -0.037693 0.032934 -0.048612 14 H 0.018481 -0.034921 0.014761 0.004763 -0.000322 -0.001142 15 H -0.066707 -0.000736 0.049501 -0.000901 0.003020 -0.000772 16 C -0.440012 0.369104 -0.050196 -0.082696 0.015173 -0.057893 17 O 0.009362 0.008644 -0.156136 -0.002195 -0.000472 0.005003 18 O 0.010869 -0.018538 -0.059260 -0.031462 0.003138 -0.002689 19 H 0.009455 0.002304 0.004581 0.000465 0.000005 0.000141 20 H 0.523027 -0.198091 -0.036716 -0.008006 0.004083 0.003730 7 8 9 10 11 12 1 C 1.887588 0.004909 0.005051 0.000792 0.003286 0.055639 2 C -2.963247 -0.121796 0.008005 -0.006330 0.041254 -0.073598 3 C -1.917718 -0.016544 -0.011222 0.029703 -0.079399 0.398058 4 C -1.559726 -0.000624 0.023869 -0.086067 0.448880 -0.086328 5 C 0.542179 0.021603 -0.071239 0.459316 -0.088978 0.017762 6 C -0.519020 -0.050408 0.439122 -0.074004 0.024084 -0.014693 7 C 10.328654 0.501010 -0.048209 0.021198 -0.003120 0.054953 8 H 0.501010 0.539700 -0.005436 -0.000323 0.000075 -0.000314 9 H -0.048209 -0.005436 0.549534 -0.005009 -0.000334 0.000080 10 H 0.021198 -0.000323 -0.005009 0.551323 -0.004874 -0.000356 11 H -0.003120 0.000075 -0.000334 -0.004874 0.548619 -0.005126 12 H 0.054953 -0.000314 0.000080 -0.000356 -0.005126 0.532418 13 C -0.011047 0.001039 -0.000061 -0.000188 -0.000208 -0.005526 14 H -0.011450 -0.000031 -0.000000 0.000000 -0.000002 0.000005 15 H -0.003584 0.000013 0.000000 -0.000000 0.000021 -0.000618 16 C -0.003277 0.002238 -0.000090 -0.000238 -0.000537 0.000561 17 O 0.066955 -0.000197 -0.000000 -0.000000 -0.000010 0.001962 18 O 0.065062 0.000079 -0.000004 -0.000001 0.000019 -0.001313 19 H -0.001054 -0.000002 0.000000 -0.000000 -0.000001 0.000090 20 H 0.118961 0.006008 -0.000076 -0.000005 0.000019 -0.000173 13 14 15 16 17 18 1 C -0.014232 0.018481 -0.066707 -0.440012 0.009362 0.010869 2 C -0.000598 -0.034921 -0.000736 0.369104 0.008644 -0.018538 3 C 0.243143 0.014761 0.049501 -0.050196 -0.156136 -0.059260 4 C -0.037693 0.004763 -0.000901 -0.082696 -0.002195 -0.031462 5 C 0.032934 -0.000322 0.003020 0.015173 -0.000472 0.003138 6 C -0.048612 -0.001142 -0.000772 -0.057893 0.005003 -0.002689 7 C -0.011047 -0.011450 -0.003584 -0.003277 0.066955 0.065062 8 H 0.001039 -0.000031 0.000013 0.002238 -0.000197 0.000079 9 H -0.000061 -0.000000 0.000000 -0.000090 -0.000000 -0.000004 10 H -0.000188 0.000000 -0.000000 -0.000238 -0.000000 -0.000001 11 H -0.000208 -0.000002 0.000021 -0.000537 -0.000010 0.000019 12 H -0.005526 0.000005 -0.000618 0.000561 0.001962 -0.001313 13 C 5.238427 0.404164 0.426885 -0.314673 0.259422 0.007719 14 H 0.404164 0.468901 -0.024060 0.001228 -0.029845 0.000109 15 H 0.426885 -0.024060 0.461439 -0.013957 -0.030879 0.000525 16 C -0.314673 0.001228 -0.013957 5.414372 0.294345 0.411577 17 O 0.259422 -0.029845 -0.030879 0.294345 7.870171 -0.053496 18 O 0.007719 0.000109 0.000525 0.411577 -0.053496 7.636506 19 H 0.008803 0.000023 0.000021 -0.045362 0.012151 0.297125 20 H -0.021233 -0.006121 0.002101 -0.050948 0.004908 -0.003061 19 20 1 C 0.009455 0.523027 2 C 0.002304 -0.198091 3 C 0.004581 -0.036716 4 C 0.000465 -0.008006 5 C 0.000005 0.004083 6 C 0.000141 0.003730 7 C -0.001054 0.118961 8 H -0.000002 0.006008 9 H 0.000000 -0.000076 10 H -0.000000 -0.000005 11 H -0.000001 0.000019 12 H 0.000090 -0.000173 13 C 0.008803 -0.021233 14 H 0.000023 -0.006121 15 H 0.000021 0.002101 16 C -0.045362 -0.050948 17 O 0.012151 0.004908 18 O 0.297125 -0.003061 19 H 0.326374 0.000067 20 H 0.000067 0.487217 Mulliken charges: 1 1 C -0.160002 2 C 0.989903 3 C -0.339925 4 C -0.111970 5 C -0.099484 6 C -0.139831 7 C -0.545107 8 H 0.119002 9 H 0.116020 10 H 0.115062 11 H 0.116331 12 H 0.126518 13 C -0.168466 14 H 0.195458 15 H 0.198689 16 C 0.551279 17 O -0.259694 18 O -0.262904 19 H 0.384811 20 H 0.174311 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014309 2 C 0.989903 3 C -0.213406 4 C 0.004361 5 C 0.015578 6 C -0.023812 7 C -0.426106 13 C 0.225680 16 C 0.551279 17 O -0.259694 18 O 0.121907 Electronic spatial extent (au): = 1805.2597 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7219 Y= 0.3525 Z= 0.0492 Tot= 7.7301 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5611 YY= -51.0879 ZZ= -55.3027 XY= 0.9942 XZ= -3.5552 YZ= -2.1066 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.4228 YY= -5.1039 ZZ= -9.3188 XY= 0.9942 XZ= -3.5552 YZ= -2.1066 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -55.5961 YYY= 0.2559 ZZZ= 0.0903 XYY= -12.2962 XXY= -10.1408 XXZ= 29.1034 XZZ= -43.6487 YZZ= -4.4308 YYZ= 3.0342 XYZ= 18.1293 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1387.7136 YYYY= -308.6701 ZZZZ= -259.6906 XXXY= 32.7472 XXXZ= -80.9120 YYYX= 3.7933 YYYZ= 1.6268 ZZZX= -19.6247 ZZZY= -21.7414 XXYY= -286.3888 XXZZ= -272.2519 YYZZ= -97.9395 XXYZ= -34.3823 YYXZ= -9.3973 ZZXY= 17.7034 N-N= 5.777764082311D+02 E-N=-2.304278008764D+03 KE= 4.967009636646D+02 B after Tr= 0.000110 -0.000812 -0.000232 Rot= 1.000000 0.000027 0.000116 -0.000041 Ang= 0.01 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,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 C,1,B12,2,A11,3,D10,0 H,13,B13,1,A12,2,D11,0 H,13,B14,1,A13,2,D12,0 C,1,B15,2,A14,3,D13,0 O,16,B16,1,A15,2,D14,0 O,16,B17,1,A16,2,D15,0 H,18,B18,16,A17,1,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.50791362 B2=1.39698857 B3=1.3894345 B4=1.39261762 B5=1.39082432 B6=1.39463052 B7=1.08347848 B8=1.08290061 B9=1.08307614 B10=1.08285571 B11=1.08415919 B12=1.55534428 B13=1.0834282 B14=1.08346968 B15=1.49283804 B16=1.28432761 B17=1.2662744 B18=0.9792055 B19=1.09175939 A1=121.36711873 A2=120.12594044 A3=120.1554668 A4=119.88721189 A5=119.53390006 A6=119.91030479 A7=119.68800588 A8=120.011256 A9=120.20105158 A10=119.04281411 A11=121.4400714 A12=117.45249545 A13=116.99757209 A14=119.53020231 A15=100.28541836 A16=133.17766497 A17=113.84974439 A18=110.66603028 D1=179.71503932 D2=-0.01819229 D3=0.03735272 D4=-0.09647054 D5=179.99367893 D6=179.78899541 D7=-179.94467679 D8=-179.90698315 D9=179.96859818 D10=-48.99670279 D11=-128.46405259 D12=12.71881768 D13=50.01557316 D14=-124.01536836 D15=55.97952764 D16=-179.81784002 D17=177.74341144 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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) C2-protonated atropic acid B3LYP/6-311+G (2d,p)\\1,1\C,0.0078377164,-0.0012346447,0.0055651521\C,0.0054862496,- 0.0007085108,1.5134768454\C,1.19716818,0.0010003628,2.2424955891\C,1.1 649060308,0.007425238,3.6315406242\C,-0.0551599709,0.0125705503,4.3029 542814\C,-1.2437150504,0.0104846848,3.5806491169\C,-1.2141719291,0.002 0333885,2.1898056867\H,-2.1421128423,0.0008326749,1.6304758831\H,-2.19 56433455,0.0160182075,4.0968618846\H,-0.0775818807,0.018480019,5.38578 21833\H,2.0933445396,0.0074994909,4.188836254\H,2.1569669172,-0.002417 6669,1.7383370227\C,0.8785268191,1.0009918307,-0.8047054305\H,0.385840 8291,1.580221898,-1.5764370664\H,1.6350112027,1.5500361801,-0.25681106 7\C,0.8448514109,-0.995723888,-0.7285769602\O,1.5519250846,-0.20795074 28,-1.455871751\O,0.9079988682,-2.2602136072,-0.705576747\H,1.57638842 04,-2.6344201477,-1.3155507413\H,-1.012226649,-0.0428358617,-0.3813154 451\\Version=ES64L-G16RevC.01\State=1-A\HF=-498.7595043\RMSD=3.066e-09 \RMSF=1.601e-05\Dipole=0.6524503,-0.3909365,-2.9446121\Quadrupole=-3.7 850586,-5.0265338,8.8115924,-3.2973827,-3.4707035,4.1401114\PG=C01 [X( C9H9O2)]\\@ The archive entry for this job was punched. The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 4 hours 32 minutes 42.9 seconds. Elapsed time: 0 days 0 hours 22 minutes 53.9 seconds. File lengths (MBytes): RWF= 126 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 6 19:26:58 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-13362/556668/Gau-26295.chk" --------------------------------------------------------- C9H9O2(+1) C2-protonated atropic acid B3LYP/6-311+G(2d,p) --------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0078377164,-0.0012346447,0.0055651521 C,0,0.0054862496,-0.0007085108,1.5134768454 C,0,1.19716818,0.0010003628,2.2424955891 C,0,1.1649060308,0.007425238,3.6315406242 C,0,-0.0551599709,0.0125705503,4.3029542814 C,0,-1.2437150504,0.0104846848,3.5806491169 C,0,-1.2141719291,0.0020333885,2.1898056867 H,0,-2.1421128423,0.0008326749,1.6304758831 H,0,-2.1956433455,0.0160182075,4.0968618846 H,0,-0.0775818807,0.018480019,5.3857821833 H,0,2.0933445396,0.0074994909,4.188836254 H,0,2.1569669172,-0.0024176669,1.7383370227 C,0,0.8785268191,1.0009918307,-0.8047054305 H,0,0.3858408291,1.580221898,-1.5764370664 H,0,1.6350112027,1.5500361801,-0.256811067 C,0,0.8448514109,-0.995723888,-0.7285769602 O,0,1.5519250846,-0.2079507428,-1.455871751 O,0,0.9079988682,-2.2602136072,-0.705576747 H,0,1.5763884204,-2.6344201477,-1.3155507413 H,0,-1.012226649,-0.0428358617,-0.3813154451 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5079 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.5553 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.4928 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0918 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.397 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3946 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0842 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3926 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0829 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3908 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0831 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3912 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0829 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0835 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0834 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0835 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.2843 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.2663 calculate D2E/DX2 analytically ! ! R20 R(18,19) 0.9792 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 121.4401 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 119.5302 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 110.666 calculate D2E/DX2 analytically ! ! A4 A(13,1,16) 81.9056 calculate D2E/DX2 analytically ! ! A5 A(13,1,20) 111.2838 calculate D2E/DX2 analytically ! ! A6 A(16,1,20) 108.918 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.3671 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 119.0987 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.5339 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.1259 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 120.8312 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.0428 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.1555 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.6435 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.2011 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.8872 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.0113 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.1015 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0709 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.2411 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.688 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.2263 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.9103 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.8631 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 117.4525 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 116.9976 calculate D2E/DX2 analytically ! ! A27 A(14,13,15) 114.0033 calculate D2E/DX2 analytically ! ! A28 A(1,16,17) 100.2854 calculate D2E/DX2 analytically ! ! A29 A(1,16,18) 133.1777 calculate D2E/DX2 analytically ! ! A30 A(17,16,18) 126.5369 calculate D2E/DX2 analytically ! ! A31 A(16,18,19) 113.8497 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -48.9967 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 130.8156 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 50.0156 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,7) -130.1721 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 177.7434 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,7) -2.4443 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) -128.4641 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) 12.7188 calculate D2E/DX2 analytically ! ! D9 D(16,1,13,14) 111.7632 calculate D2E/DX2 analytically ! ! D10 D(16,1,13,15) -107.0539 calculate D2E/DX2 analytically ! ! D11 D(20,1,13,14) 4.5431 calculate D2E/DX2 analytically ! ! D12 D(20,1,13,15) 145.7259 calculate D2E/DX2 analytically ! ! D13 D(2,1,16,17) -124.0154 calculate D2E/DX2 analytically ! ! D14 D(2,1,16,18) 55.9795 calculate D2E/DX2 analytically ! ! D15 D(13,1,16,17) -2.3505 calculate D2E/DX2 analytically ! ! D16 D(13,1,16,18) 177.6444 calculate D2E/DX2 analytically ! ! D17 D(20,1,16,17) 107.4553 calculate D2E/DX2 analytically ! ! D18 D(20,1,16,18) -72.5498 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 179.715 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,12) -0.2715 calculate D2E/DX2 analytically ! ! D21 D(7,2,3,4) -0.0965 calculate D2E/DX2 analytically ! ! D22 D(7,2,3,12) 179.917 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,6) -179.623 calculate D2E/DX2 analytically ! ! D24 D(1,2,7,8) 0.1779 calculate D2E/DX2 analytically ! ! D25 D(3,2,7,6) 0.1928 calculate D2E/DX2 analytically ! ! D26 D(3,2,7,8) 179.9937 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,5) -0.0182 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,11) 179.9265 calculate D2E/DX2 analytically ! ! D29 D(12,3,4,5) 179.9686 calculate D2E/DX2 analytically ! ! D30 D(12,3,4,11) -0.0868 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 0.0374 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,10) -179.9447 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,6) -179.907 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,10) 0.111 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,7) 0.0589 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,9) -179.9046 calculate D2E/DX2 analytically ! ! D37 D(10,5,6,7) -179.9591 calculate D2E/DX2 analytically ! ! D38 D(10,5,6,9) 0.0775 calculate D2E/DX2 analytically ! ! D39 D(5,6,7,2) -0.1747 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,8) -179.9756 calculate D2E/DX2 analytically ! ! D41 D(9,6,7,2) 179.789 calculate D2E/DX2 analytically ! ! D42 D(9,6,7,8) -0.0119 calculate D2E/DX2 analytically ! ! D43 D(1,16,18,19) -179.8178 calculate D2E/DX2 analytically ! ! D44 D(17,16,18,19) 0.1759 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 0.007838 -0.001235 0.005565 2 6 0 0.005486 -0.000709 1.513477 3 6 0 1.197168 0.001000 2.242496 4 6 0 1.164906 0.007425 3.631541 5 6 0 -0.055160 0.012571 4.302954 6 6 0 -1.243715 0.010485 3.580649 7 6 0 -1.214172 0.002033 2.189806 8 1 0 -2.142113 0.000833 1.630476 9 1 0 -2.195643 0.016018 4.096862 10 1 0 -0.077582 0.018480 5.385782 11 1 0 2.093345 0.007499 4.188836 12 1 0 2.156967 -0.002418 1.738337 13 6 0 0.878527 1.000992 -0.804705 14 1 0 0.385841 1.580222 -1.576437 15 1 0 1.635011 1.550036 -0.256811 16 6 0 0.844851 -0.995724 -0.728577 17 8 0 1.551925 -0.207951 -1.455872 18 8 0 0.907999 -2.260214 -0.705577 19 1 0 1.576388 -2.634420 -1.315551 20 1 0 -1.012227 -0.042836 -0.381315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507914 0.000000 3 C 2.533450 1.396989 0.000000 4 C 3.806124 2.414646 1.389435 0.000000 5 C 4.297873 2.790168 2.411213 1.392618 0.000000 6 C 3.787842 2.415332 2.783641 2.409161 1.390824 7 C 2.502843 1.394631 2.411916 2.781841 2.410149 8 H 2.694926 2.150784 3.394903 3.865317 3.390819 9 H 4.646971 3.393984 3.866532 3.392623 2.150385 10 H 5.380931 3.873244 3.391982 2.149712 1.083076 11 H 4.674310 3.393636 2.142759 1.082856 2.151539 12 H 2.760662 2.163200 1.084159 2.137405 3.386885 13 C 1.555344 2.671998 3.222879 4.555158 5.285540 14 H 2.268617 3.491644 4.211465 5.495786 6.100759 15 H 2.263399 2.862530 2.972836 4.209504 5.100190 16 C 1.492838 2.592565 3.153547 4.485462 5.209893 17 O 2.136056 3.354319 3.721214 5.106656 5.982928 18 O 2.533574 3.293037 3.726639 4.900895 5.583781 19 H 3.337569 4.172238 4.443978 5.623378 6.421535 20 H 1.091759 2.151221 3.430413 4.565681 4.781363 6 7 8 9 10 6 C 0.000000 7 C 1.391183 0.000000 8 H 2.147181 1.083478 0.000000 9 H 1.082901 2.144841 2.467014 0.000000 10 H 2.149055 3.392105 4.285432 2.479416 0.000000 11 H 3.392030 3.864689 4.948166 4.289982 2.479057 12 H 3.867676 3.401238 4.300434 4.950575 4.277558 13 C 4.971554 3.787401 4.006830 5.869076 6.340474 14 H 5.631613 4.385807 4.378277 6.426283 7.150265 15 H 5.038193 4.062030 4.497616 5.998466 6.092413 16 C 4.893260 3.708376 3.934490 5.792503 6.266170 17 O 5.764535 4.581086 4.818200 6.702782 7.036675 18 O 5.306381 4.243184 4.457875 6.154449 6.577877 19 H 6.238692 5.198619 5.426867 7.109659 7.394685 20 H 3.969080 2.579430 2.307781 4.632279 5.842665 11 12 13 14 15 11 H 0.000000 12 H 2.451345 0.000000 13 C 5.234335 3.017997 0.000000 14 H 6.215095 4.077912 1.083428 0.000000 15 H 4.727924 2.581311 1.083470 1.817347 0.000000 16 C 5.171668 2.965463 1.998450 2.750464 2.706993 17 O 5.674705 3.257497 1.529387 2.138188 2.129593 18 O 5.522938 3.553910 3.262845 3.972404 3.904861 19 H 6.127419 4.073173 3.736870 4.387331 4.316716 20 H 5.525703 3.812919 2.200860 2.453003 3.092024 16 17 18 19 20 16 C 0.000000 17 O 1.284328 0.000000 18 O 1.266274 2.278018 0.000000 19 H 1.888123 2.430646 0.979205 0.000000 20 H 2.115969 2.785105 2.951131 3.780216 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 -0.973124 0.748971 -0.203375 2 6 0 0.470164 0.323066 -0.106786 3 6 0 0.859323 -0.992467 -0.370428 4 6 0 2.197420 -1.355419 -0.279382 5 6 0 3.156306 -0.409583 0.074616 6 6 0 2.772710 0.901046 0.338241 7 6 0 1.433327 1.266571 0.249737 8 1 0 1.138296 2.288613 0.455439 9 1 0 3.513750 1.641535 0.612486 10 1 0 4.198831 -0.694852 0.144015 11 1 0 2.490226 -2.377607 -0.484257 12 1 0 0.128059 -1.743213 -0.647979 13 6 0 -1.840329 0.400594 -1.446631 14 1 0 -2.373996 1.212138 -1.926644 15 1 0 -1.438935 -0.331984 -2.136645 16 6 0 -2.024527 -0.051361 0.491309 17 8 0 -2.798533 -0.320636 -0.497581 18 8 0 -2.187165 -0.409023 1.695085 19 1 0 -2.993567 -0.944286 1.843587 20 1 0 -1.084701 1.798423 0.076157 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5468937 0.6643003 0.6590125 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 577.7764082311 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 -0.973124 0.748971 -0.203375 2 C 2 1.9255 1.100 0.470164 0.323066 -0.106786 3 C 3 1.9255 1.100 0.859323 -0.992467 -0.370428 4 C 4 1.9255 1.100 2.197420 -1.355419 -0.279382 5 C 5 1.9255 1.100 3.156306 -0.409583 0.074616 6 C 6 1.9255 1.100 2.772710 0.901046 0.338241 7 C 7 1.9255 1.100 1.433327 1.266571 0.249737 8 H 8 1.4430 1.100 1.138296 2.288613 0.455439 9 H 9 1.4430 1.100 3.513750 1.641535 0.612486 10 H 10 1.4430 1.100 4.198831 -0.694852 0.144015 11 H 11 1.4430 1.100 2.490226 -2.377607 -0.484257 12 H 12 1.4430 1.100 0.128059 -1.743213 -0.647979 13 C 13 1.9255 1.100 -1.840329 0.400594 -1.446631 14 H 14 1.4430 1.100 -2.373996 1.212138 -1.926644 15 H 15 1.4430 1.100 -1.438935 -0.331984 -2.136645 16 C 16 1.9255 1.100 -2.024527 -0.051361 0.491309 17 O 17 1.7500 1.100 -2.798533 -0.320636 -0.497581 18 O 18 1.7500 1.100 -2.187165 -0.409023 1.695085 19 H 19 1.4430 1.100 -2.993567 -0.944286 1.843587 20 H 20 1.4430 1.100 -1.084701 1.798423 0.076157 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 1.98D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/556668/Gau-26295.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= 8336667. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 265. Iteration 1 A*A^-1 deviation from orthogonality is 4.12D-15 for 1655 947. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 265. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1377 1145. Error on total polarization charges = 0.01091 SCF Done: E(RB3LYP) = -498.759504337 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 351 NBasis= 351 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 351 NOA= 39 NOB= 39 NVA= 312 NVB= 312 **** Warning!!: The largest alpha MO coefficient is 0.16883300D+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= 1.34D+02 6.78D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.93D-14 1.59D-09 XBig12= 2.46D+01 8.78D-01. 60 vectors produced by pass 2 Test12= 1.93D-14 1.59D-09 XBig12= 1.87D-01 6.51D-02. 60 vectors produced by pass 3 Test12= 1.93D-14 1.59D-09 XBig12= 7.82D-04 3.12D-03. 60 vectors produced by pass 4 Test12= 1.93D-14 1.59D-09 XBig12= 1.63D-06 1.54D-04. 56 vectors produced by pass 5 Test12= 1.93D-14 1.59D-09 XBig12= 2.39D-09 5.02D-06. 17 vectors produced by pass 6 Test12= 1.93D-14 1.59D-09 XBig12= 3.32D-12 1.73D-07. 3 vectors produced by pass 7 Test12= 1.93D-14 1.59D-09 XBig12= 4.06D-15 6.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 376 with 63 vectors. Isotropic polarizability for W= 0.000000 137.61 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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27286 -19.26363 -10.41119 -10.29282 -10.25943 Alpha occ. eigenvalues -- -10.21748 -10.19764 -10.19603 -10.19178 -10.19116 Alpha occ. eigenvalues -- -10.19058 -1.23424 -1.16643 -0.89501 -0.85146 Alpha occ. eigenvalues -- -0.77202 -0.76998 -0.76438 -0.69206 -0.64150 Alpha occ. eigenvalues -- -0.63300 -0.60226 -0.58756 -0.57421 -0.52319 Alpha occ. eigenvalues -- -0.49729 -0.48683 -0.48324 -0.47259 -0.45739 Alpha occ. eigenvalues -- -0.44369 -0.43713 -0.42033 -0.40647 -0.38757 Alpha occ. eigenvalues -- -0.37165 -0.36559 -0.27824 -0.27779 Alpha virt. eigenvalues -- -0.09929 -0.04500 -0.03317 -0.01841 -0.00886 Alpha virt. eigenvalues -- 0.00594 0.01314 0.01736 0.03622 0.03777 Alpha virt. eigenvalues -- 0.04727 0.05443 0.05853 0.06751 0.06942 Alpha virt. eigenvalues -- 0.07955 0.08183 0.09115 0.09793 0.09932 Alpha virt. eigenvalues -- 0.10451 0.10985 0.11512 0.12517 0.13509 Alpha virt. eigenvalues -- 0.13597 0.13661 0.14360 0.14810 0.15764 Alpha virt. eigenvalues -- 0.15956 0.16226 0.17039 0.18061 0.18679 Alpha virt. eigenvalues -- 0.19206 0.19586 0.19948 0.20504 0.20643 Alpha virt. eigenvalues -- 0.21242 0.21564 0.21790 0.22453 0.23093 Alpha virt. eigenvalues -- 0.23541 0.23790 0.24027 0.24796 0.26081 Alpha virt. eigenvalues -- 0.26293 0.27112 0.27679 0.28501 0.28819 Alpha virt. eigenvalues -- 0.29266 0.29683 0.31001 0.31495 0.31928 Alpha virt. eigenvalues -- 0.32696 0.33266 0.34146 0.34926 0.35253 Alpha virt. eigenvalues -- 0.38954 0.39946 0.41149 0.44272 0.45605 Alpha virt. eigenvalues -- 0.47181 0.48272 0.50398 0.50494 0.50902 Alpha virt. eigenvalues -- 0.51371 0.51675 0.52255 0.53266 0.53475 Alpha virt. eigenvalues -- 0.54860 0.55498 0.57302 0.58259 0.58846 Alpha virt. eigenvalues -- 0.59695 0.60383 0.60918 0.62288 0.62531 Alpha virt. eigenvalues -- 0.63113 0.63271 0.64842 0.65564 0.66541 Alpha virt. eigenvalues -- 0.66909 0.68178 0.69137 0.70235 0.70926 Alpha virt. eigenvalues -- 0.71194 0.72915 0.74447 0.75115 0.76744 Alpha virt. eigenvalues -- 0.77754 0.78133 0.79520 0.80302 0.81364 Alpha virt. eigenvalues -- 0.81472 0.82082 0.83705 0.83986 0.85329 Alpha virt. eigenvalues -- 0.86772 0.88657 0.90540 0.94046 0.96172 Alpha virt. eigenvalues -- 0.97678 0.98575 1.01215 1.01644 1.03553 Alpha virt. eigenvalues -- 1.04012 1.06269 1.06513 1.09036 1.09185 Alpha virt. eigenvalues -- 1.09321 1.10965 1.12732 1.15543 1.17324 Alpha virt. eigenvalues -- 1.17806 1.19668 1.20511 1.22540 1.23650 Alpha virt. eigenvalues -- 1.25613 1.27554 1.28910 1.29965 1.31007 Alpha virt. eigenvalues -- 1.32101 1.32764 1.33440 1.34162 1.35465 Alpha virt. eigenvalues -- 1.39246 1.40285 1.44162 1.45090 1.47273 Alpha virt. eigenvalues -- 1.48715 1.49422 1.50909 1.53415 1.55729 Alpha virt. eigenvalues -- 1.57608 1.59636 1.62103 1.62502 1.64053 Alpha virt. eigenvalues -- 1.66570 1.68865 1.71748 1.73209 1.76806 Alpha virt. eigenvalues -- 1.77431 1.79965 1.81670 1.84710 1.87132 Alpha virt. eigenvalues -- 1.91075 1.92904 1.95638 1.99207 2.00697 Alpha virt. eigenvalues -- 2.02244 2.06050 2.12832 2.16732 2.17959 Alpha virt. eigenvalues -- 2.21408 2.22536 2.25237 2.27596 2.32132 Alpha virt. eigenvalues -- 2.32943 2.34325 2.38690 2.41315 2.43316 Alpha virt. eigenvalues -- 2.46364 2.49225 2.53588 2.57741 2.63350 Alpha virt. eigenvalues -- 2.63500 2.65660 2.66395 2.72036 2.72852 Alpha virt. eigenvalues -- 2.74577 2.76228 2.77513 2.79889 2.81697 Alpha virt. eigenvalues -- 2.82728 2.83002 2.86900 2.89284 2.90504 Alpha virt. eigenvalues -- 2.91680 2.95999 2.97380 2.99662 3.05206 Alpha virt. eigenvalues -- 3.06105 3.09129 3.10253 3.11042 3.12985 Alpha virt. eigenvalues -- 3.16262 3.17262 3.19588 3.21811 3.24273 Alpha virt. eigenvalues -- 3.25315 3.27433 3.28086 3.28536 3.29015 Alpha virt. eigenvalues -- 3.32548 3.34028 3.34097 3.36176 3.40128 Alpha virt. eigenvalues -- 3.40937 3.41798 3.44502 3.45956 3.47841 Alpha virt. eigenvalues -- 3.49252 3.52065 3.53537 3.54670 3.56977 Alpha virt. eigenvalues -- 3.57402 3.58149 3.59023 3.60941 3.61672 Alpha virt. eigenvalues -- 3.65219 3.65702 3.70588 3.73413 3.74142 Alpha virt. eigenvalues -- 3.75181 3.76973 3.78176 3.79586 3.82674 Alpha virt. eigenvalues -- 3.86681 3.88177 3.90947 3.92247 3.92976 Alpha virt. eigenvalues -- 3.95392 3.97316 4.08051 4.10461 4.14434 Alpha virt. eigenvalues -- 4.18310 4.24289 4.30511 4.46095 4.52628 Alpha virt. eigenvalues -- 4.58250 4.67412 4.81205 4.89069 4.92824 Alpha virt. eigenvalues -- 4.98552 5.28465 5.34988 5.37280 5.64672 Alpha virt. eigenvalues -- 6.08127 6.70559 6.85911 6.88482 6.93659 Alpha virt. eigenvalues -- 7.00174 7.02415 7.11340 7.17612 7.27546 Alpha virt. eigenvalues -- 7.33735 23.65612 23.84568 23.92612 23.99301 Alpha virt. eigenvalues -- 24.01434 24.06693 24.09651 24.11822 24.16264 Alpha virt. eigenvalues -- 49.88064 49.95057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.614800 -2.821894 -1.317217 -0.102351 -0.024858 -0.195987 2 C -2.821894 10.044573 1.084332 0.083326 -0.826543 0.434846 3 C -1.317217 1.084332 8.923286 -0.597619 0.303906 -0.469320 4 C -0.102351 0.083326 -0.597619 7.492283 0.089987 0.564065 5 C -0.024858 -0.826543 0.303906 0.089987 5.536657 0.082133 6 C -0.195987 0.434846 -0.469320 0.564065 0.082133 6.021247 7 C 1.887588 -2.963247 -1.917718 -1.559726 0.542179 -0.519020 8 H 0.004909 -0.121796 -0.016544 -0.000624 0.021603 -0.050408 9 H 0.005051 0.008005 -0.011222 0.023869 -0.071239 0.439122 10 H 0.000792 -0.006330 0.029703 -0.086067 0.459316 -0.074004 11 H 0.003286 0.041254 -0.079399 0.448880 -0.088978 0.024084 12 H 0.055639 -0.073598 0.398058 -0.086328 0.017762 -0.014693 13 C -0.014232 -0.000598 0.243143 -0.037693 0.032934 -0.048612 14 H 0.018481 -0.034921 0.014761 0.004763 -0.000322 -0.001142 15 H -0.066707 -0.000736 0.049501 -0.000901 0.003020 -0.000772 16 C -0.440012 0.369104 -0.050196 -0.082696 0.015173 -0.057893 17 O 0.009362 0.008644 -0.156136 -0.002195 -0.000472 0.005003 18 O 0.010869 -0.018538 -0.059260 -0.031462 0.003138 -0.002689 19 H 0.009455 0.002304 0.004581 0.000465 0.000005 0.000141 20 H 0.523027 -0.198092 -0.036716 -0.008006 0.004083 0.003730 7 8 9 10 11 12 1 C 1.887588 0.004909 0.005051 0.000792 0.003286 0.055639 2 C -2.963247 -0.121796 0.008005 -0.006330 0.041254 -0.073598 3 C -1.917718 -0.016544 -0.011222 0.029703 -0.079399 0.398058 4 C -1.559726 -0.000624 0.023869 -0.086067 0.448880 -0.086328 5 C 0.542179 0.021603 -0.071239 0.459316 -0.088978 0.017762 6 C -0.519020 -0.050408 0.439122 -0.074004 0.024084 -0.014693 7 C 10.328654 0.501010 -0.048209 0.021198 -0.003120 0.054953 8 H 0.501010 0.539700 -0.005436 -0.000323 0.000075 -0.000314 9 H -0.048209 -0.005436 0.549534 -0.005009 -0.000334 0.000080 10 H 0.021198 -0.000323 -0.005009 0.551323 -0.004874 -0.000356 11 H -0.003120 0.000075 -0.000334 -0.004874 0.548619 -0.005126 12 H 0.054953 -0.000314 0.000080 -0.000356 -0.005126 0.532418 13 C -0.011047 0.001039 -0.000061 -0.000188 -0.000208 -0.005526 14 H -0.011450 -0.000031 -0.000000 0.000000 -0.000002 0.000005 15 H -0.003584 0.000013 0.000000 -0.000000 0.000021 -0.000618 16 C -0.003277 0.002238 -0.000090 -0.000238 -0.000537 0.000561 17 O 0.066955 -0.000197 -0.000000 -0.000000 -0.000010 0.001962 18 O 0.065062 0.000079 -0.000004 -0.000001 0.000019 -0.001313 19 H -0.001054 -0.000002 0.000000 -0.000000 -0.000001 0.000090 20 H 0.118961 0.006008 -0.000076 -0.000005 0.000019 -0.000173 13 14 15 16 17 18 1 C -0.014232 0.018481 -0.066707 -0.440012 0.009362 0.010869 2 C -0.000598 -0.034921 -0.000736 0.369104 0.008644 -0.018538 3 C 0.243143 0.014761 0.049501 -0.050196 -0.156136 -0.059260 4 C -0.037693 0.004763 -0.000901 -0.082696 -0.002195 -0.031462 5 C 0.032934 -0.000322 0.003020 0.015173 -0.000472 0.003138 6 C -0.048612 -0.001142 -0.000772 -0.057893 0.005003 -0.002689 7 C -0.011047 -0.011450 -0.003584 -0.003277 0.066955 0.065062 8 H 0.001039 -0.000031 0.000013 0.002238 -0.000197 0.000079 9 H -0.000061 -0.000000 0.000000 -0.000090 -0.000000 -0.000004 10 H -0.000188 0.000000 -0.000000 -0.000238 -0.000000 -0.000001 11 H -0.000208 -0.000002 0.000021 -0.000537 -0.000010 0.000019 12 H -0.005526 0.000005 -0.000618 0.000561 0.001962 -0.001313 13 C 5.238427 0.404164 0.426885 -0.314673 0.259422 0.007719 14 H 0.404164 0.468901 -0.024060 0.001228 -0.029845 0.000109 15 H 0.426885 -0.024060 0.461439 -0.013957 -0.030879 0.000525 16 C -0.314673 0.001228 -0.013957 5.414373 0.294345 0.411577 17 O 0.259422 -0.029845 -0.030879 0.294345 7.870171 -0.053496 18 O 0.007719 0.000109 0.000525 0.411577 -0.053496 7.636506 19 H 0.008803 0.000023 0.000021 -0.045362 0.012151 0.297125 20 H -0.021233 -0.006121 0.002101 -0.050948 0.004908 -0.003061 19 20 1 C 0.009455 0.523027 2 C 0.002304 -0.198092 3 C 0.004581 -0.036716 4 C 0.000465 -0.008006 5 C 0.000005 0.004083 6 C 0.000141 0.003730 7 C -0.001054 0.118961 8 H -0.000002 0.006008 9 H 0.000000 -0.000076 10 H -0.000000 -0.000005 11 H -0.000001 0.000019 12 H 0.000090 -0.000173 13 C 0.008803 -0.021233 14 H 0.000023 -0.006121 15 H 0.000021 0.002101 16 C -0.045362 -0.050948 17 O 0.012151 0.004908 18 O 0.297125 -0.003061 19 H 0.326374 0.000067 20 H 0.000067 0.487217 Mulliken charges: 1 1 C -0.160002 2 C 0.989904 3 C -0.339924 4 C -0.111970 5 C -0.099484 6 C -0.139831 7 C -0.545108 8 H 0.119002 9 H 0.116020 10 H 0.115062 11 H 0.116331 12 H 0.126518 13 C -0.168466 14 H 0.195458 15 H 0.198689 16 C 0.551279 17 O -0.259693 18 O -0.262904 19 H 0.384811 20 H 0.174311 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014309 2 C 0.989904 3 C -0.213406 4 C 0.004361 5 C 0.015577 6 C -0.023812 7 C -0.426106 13 C 0.225680 16 C 0.551279 17 O -0.259693 18 O 0.121907 APT charges: 1 1 C 0.079800 2 C 0.032221 3 C -0.077040 4 C -0.055712 5 C -0.009410 6 C -0.053586 7 C -0.052301 8 H 0.058784 9 H 0.052658 10 H 0.054604 11 H 0.053071 12 H 0.050663 13 C 0.443830 14 H 0.044210 15 H 0.062810 16 C 1.442155 17 O -0.849484 18 O -0.849850 19 H 0.480288 20 H 0.092291 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.172091 2 C 0.032221 3 C -0.026377 4 C -0.002641 5 C 0.045193 6 C -0.000928 7 C 0.006483 13 C 0.550849 16 C 1.442155 17 O -0.849484 18 O -0.369562 Electronic spatial extent (au): = 1805.2597 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7219 Y= 0.3525 Z= 0.0492 Tot= 7.7301 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5612 YY= -51.0879 ZZ= -55.3027 XY= 0.9942 XZ= -3.5552 YZ= -2.1066 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.4228 YY= -5.1039 ZZ= -9.3188 XY= 0.9942 XZ= -3.5552 YZ= -2.1066 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -55.5962 YYY= 0.2559 ZZZ= 0.0903 XYY= -12.2962 XXY= -10.1408 XXZ= 29.1034 XZZ= -43.6487 YZZ= -4.4308 YYZ= 3.0342 XYZ= 18.1293 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1387.7136 YYYY= -308.6701 ZZZZ= -259.6905 XXXY= 32.7472 XXXZ= -80.9120 YYYX= 3.7933 YYYZ= 1.6268 ZZZX= -19.6247 ZZZY= -21.7414 XXYY= -286.3888 XXZZ= -272.2519 YYZZ= -97.9395 XXYZ= -34.3823 YYXZ= -9.3973 ZZXY= 17.7034 N-N= 5.777764082311D+02 E-N=-2.304278008976D+03 KE= 4.967009639686D+02 Exact polarizability: 168.131 0.978 135.982 7.015 6.530 108.712 Approx polarizability: 187.697 2.131 165.980 10.072 10.368 127.779 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 --- -29.5475 -0.0007 -0.0001 0.0003 6.9699 13.5654 Low frequencies --- 29.5156 91.7666 116.3177 Diagonal vibrational polarizability: 15.3865888 15.7426036 31.8001301 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 -- 23.0945 91.7135 116.2591 Red. masses -- 4.0727 5.1101 6.5581 Frc consts -- 0.0013 0.0253 0.0522 IR Inten -- 0.0453 0.9355 0.5817 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.10 -0.03 0.10 -0.10 0.03 -0.17 -0.08 2 6 -0.00 0.01 0.07 -0.03 0.09 -0.14 0.04 -0.13 -0.10 3 6 -0.04 -0.03 0.23 -0.08 0.06 -0.05 0.16 -0.10 -0.04 4 6 -0.04 -0.04 0.17 -0.12 -0.03 0.12 0.19 0.00 0.07 5 6 0.01 0.00 -0.06 -0.10 -0.08 0.20 0.10 0.08 0.12 6 6 0.04 0.05 -0.21 -0.04 -0.04 0.07 -0.01 0.06 0.03 7 6 0.04 0.05 -0.14 -0.01 0.05 -0.10 -0.03 -0.05 -0.08 8 1 0.07 0.08 -0.25 0.03 0.08 -0.17 -0.12 -0.06 -0.13 9 1 0.08 0.08 -0.38 -0.02 -0.07 0.12 -0.09 0.13 0.06 10 1 0.01 0.00 -0.11 -0.13 -0.15 0.36 0.11 0.15 0.21 11 1 -0.07 -0.07 0.29 -0.17 -0.06 0.21 0.28 0.02 0.13 12 1 -0.08 -0.06 0.41 -0.10 0.09 -0.09 0.23 -0.16 -0.07 13 6 0.04 0.16 0.03 -0.13 0.08 -0.03 -0.13 0.00 -0.01 14 1 0.05 0.21 0.11 -0.25 0.05 0.07 0.08 0.13 -0.05 15 1 0.06 0.23 -0.04 -0.14 0.14 -0.10 -0.39 -0.17 0.02 16 6 -0.02 -0.06 -0.02 0.11 -0.01 -0.03 -0.05 0.01 -0.00 17 8 0.01 0.06 -0.07 0.03 -0.04 0.05 -0.28 0.34 0.09 18 8 -0.04 -0.19 -0.07 0.32 -0.12 -0.03 0.06 -0.12 -0.03 19 1 -0.05 -0.21 -0.14 0.40 -0.22 0.04 -0.06 0.08 0.04 20 1 -0.00 -0.01 0.21 -0.04 0.09 -0.07 0.08 -0.16 -0.07 4 5 6 A A A Frequencies -- 215.4456 257.3076 344.4278 Red. masses -- 3.5177 3.6978 4.2435 Frc consts -- 0.0962 0.1442 0.2966 IR Inten -- 6.5576 2.5871 4.4602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.06 -0.00 -0.00 -0.04 0.07 0.01 0.11 2 6 -0.03 0.03 0.13 -0.05 -0.15 0.05 -0.05 -0.13 -0.01 3 6 -0.08 0.02 0.14 0.01 -0.15 0.12 -0.05 -0.11 -0.12 4 6 -0.07 0.01 -0.02 0.06 -0.02 0.02 -0.04 -0.01 -0.04 5 6 -0.03 0.02 -0.14 0.01 0.08 -0.10 -0.14 0.06 0.09 6 6 -0.01 -0.01 0.01 -0.09 0.02 0.02 -0.17 0.07 -0.05 7 6 -0.02 0.01 0.15 -0.12 -0.11 0.11 -0.17 -0.03 -0.11 8 1 -0.00 0.00 0.20 -0.21 -0.14 0.15 -0.28 -0.05 -0.18 9 1 0.02 -0.03 -0.02 -0.15 0.08 0.01 -0.21 0.12 -0.08 10 1 -0.02 0.03 -0.32 0.05 0.19 -0.25 -0.14 0.10 0.22 11 1 -0.09 0.02 -0.08 0.15 0.01 0.02 0.08 0.02 -0.04 12 1 -0.11 0.03 0.20 0.06 -0.22 0.18 -0.01 -0.12 -0.19 13 6 0.09 -0.18 -0.07 -0.09 0.17 -0.04 0.27 0.01 0.06 14 1 0.22 -0.26 -0.36 -0.21 0.25 0.23 0.37 -0.03 -0.13 15 1 0.11 -0.40 0.18 -0.14 0.35 -0.26 0.38 -0.08 0.21 16 6 -0.00 0.08 -0.03 0.04 0.02 -0.07 0.04 0.05 0.06 17 8 -0.07 0.12 0.00 0.04 -0.07 -0.05 0.11 0.09 -0.01 18 8 0.17 -0.07 -0.06 0.14 0.13 -0.02 0.04 -0.02 0.04 19 1 0.22 -0.13 -0.01 0.19 0.10 0.11 0.06 -0.06 0.00 20 1 -0.07 0.06 -0.23 0.13 -0.01 0.04 0.16 0.02 0.10 7 8 9 A A A Frequencies -- 411.9196 438.9672 467.2421 Red. masses -- 2.8170 3.2799 3.7322 Frc consts -- 0.2816 0.3724 0.4801 IR Inten -- 0.0070 14.5535 3.2169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.00 0.20 -0.09 -0.13 0.10 0.08 2 6 0.00 0.00 0.00 -0.02 -0.04 -0.09 -0.09 -0.06 0.21 3 6 0.03 0.05 -0.19 0.02 -0.06 0.00 0.05 0.01 -0.03 4 6 -0.03 -0.05 0.20 0.06 -0.01 0.05 0.09 0.04 -0.08 5 6 0.00 0.00 -0.01 0.06 0.03 -0.05 0.10 -0.06 0.16 6 6 0.03 0.05 -0.19 -0.01 -0.01 0.02 0.06 -0.02 -0.10 7 6 -0.02 -0.05 0.20 -0.02 -0.08 0.01 0.02 -0.06 -0.05 8 1 -0.05 -0.10 0.45 -0.04 -0.10 0.06 0.10 -0.00 -0.22 9 1 0.06 0.10 -0.44 -0.06 0.02 0.06 0.03 0.07 -0.29 10 1 0.00 0.00 -0.03 0.08 0.07 -0.11 0.08 -0.08 0.30 11 1 -0.06 -0.10 0.42 0.07 -0.02 0.12 0.08 0.08 -0.29 12 1 0.06 0.11 -0.45 0.08 -0.13 0.04 0.15 -0.01 -0.22 13 6 0.00 -0.00 -0.00 -0.07 -0.03 0.01 -0.01 0.01 -0.00 14 1 0.01 0.00 -0.00 -0.18 -0.15 -0.07 -0.05 -0.07 -0.09 15 1 -0.00 -0.00 -0.00 -0.00 -0.05 0.07 0.13 0.00 0.09 16 6 -0.00 -0.01 -0.01 -0.00 0.22 0.09 -0.17 0.11 -0.03 17 8 -0.01 -0.00 -0.01 0.10 -0.01 0.08 -0.08 -0.07 -0.06 18 8 0.01 0.01 -0.00 -0.12 -0.11 -0.02 0.08 0.03 -0.02 19 1 0.01 0.01 0.02 0.07 -0.52 -0.43 0.37 -0.37 0.09 20 1 -0.01 -0.01 0.01 0.18 0.27 -0.30 -0.04 0.13 -0.01 10 11 12 A A A Frequencies -- 550.5902 633.3558 640.9905 Red. masses -- 3.0854 4.7786 1.5137 Frc consts -- 0.5511 1.1294 0.3664 IR Inten -- 46.0858 12.8736 146.4976 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.06 -0.10 -0.00 0.03 0.01 -0.04 0.08 -0.00 2 6 0.05 -0.05 0.21 -0.04 -0.11 -0.03 -0.06 0.02 0.01 3 6 -0.03 -0.02 0.03 -0.23 -0.11 -0.05 0.04 0.04 0.03 4 6 -0.03 -0.00 -0.10 -0.15 0.25 0.04 0.05 -0.00 -0.01 5 6 -0.11 -0.01 0.12 0.04 0.11 0.04 0.06 -0.03 0.02 6 6 0.01 0.07 -0.08 0.25 0.12 0.06 -0.06 -0.06 -0.03 7 6 0.01 0.05 0.06 0.14 -0.23 -0.03 -0.05 -0.02 0.00 8 1 -0.02 0.09 -0.16 0.03 -0.26 -0.06 0.01 -0.00 -0.01 9 1 0.10 0.08 -0.36 0.14 0.23 0.06 -0.09 -0.01 -0.07 10 1 -0.11 -0.03 0.14 -0.04 -0.22 -0.04 0.08 0.03 0.03 11 1 0.04 0.07 -0.36 -0.03 0.29 0.05 -0.01 -0.01 -0.06 12 1 -0.05 0.09 -0.20 -0.11 -0.22 -0.06 0.07 0.01 0.00 13 6 -0.11 -0.04 -0.04 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 14 1 -0.16 0.07 0.18 -0.02 -0.05 -0.05 -0.04 -0.08 -0.10 15 1 -0.33 0.03 -0.24 0.02 -0.04 0.04 0.07 -0.03 0.08 16 6 0.13 0.04 0.00 0.01 -0.01 -0.01 0.03 0.01 0.00 17 8 0.08 0.03 0.07 -0.00 -0.01 0.00 0.04 -0.00 0.01 18 8 -0.05 -0.03 -0.04 0.02 -0.03 -0.02 0.03 -0.07 -0.02 19 1 -0.18 0.11 -0.27 -0.29 0.46 0.08 -0.51 0.78 0.10 20 1 0.12 -0.03 -0.21 0.01 0.02 0.04 -0.07 0.06 0.03 13 14 15 A A A Frequencies -- 704.0838 708.7893 734.7895 Red. masses -- 4.0572 1.7126 3.7438 Frc consts -- 1.1850 0.5069 1.1909 IR Inten -- 32.3719 79.7949 9.4272 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.06 0.01 0.02 0.02 -0.01 -0.07 -0.15 2 6 0.13 -0.05 0.07 0.05 0.01 -0.08 0.01 0.01 -0.04 3 6 0.03 -0.10 -0.10 0.00 -0.05 0.04 -0.00 0.01 0.04 4 6 -0.00 -0.16 0.06 0.02 -0.02 -0.13 -0.01 0.01 -0.03 5 6 -0.14 0.05 -0.09 -0.05 -0.00 0.05 -0.01 -0.01 0.03 6 6 0.04 0.08 0.13 0.03 0.06 -0.11 0.02 0.01 -0.02 7 6 0.08 0.14 -0.04 0.01 0.02 0.07 0.01 0.01 0.04 8 1 -0.01 0.16 -0.22 -0.08 -0.08 0.47 0.01 0.01 0.05 9 1 0.19 -0.05 0.11 0.03 -0.05 0.20 0.05 0.01 -0.08 10 1 -0.11 0.11 -0.27 -0.11 -0.11 0.55 -0.01 -0.03 0.02 11 1 0.16 -0.12 0.09 0.03 -0.08 0.21 -0.01 0.02 -0.08 12 1 -0.05 0.04 -0.25 -0.09 -0.13 0.49 -0.02 0.03 0.05 13 6 0.00 -0.00 0.06 -0.01 -0.00 0.03 0.09 0.07 -0.17 14 1 -0.03 -0.00 0.11 -0.02 -0.03 -0.00 0.10 0.22 0.07 15 1 0.03 0.04 0.04 0.04 -0.01 0.06 -0.11 0.17 -0.41 16 6 -0.17 0.18 -0.01 -0.03 0.04 -0.01 -0.18 0.07 0.14 17 8 -0.07 -0.12 -0.01 -0.03 -0.03 0.00 0.05 -0.00 -0.09 18 8 0.06 -0.06 -0.08 0.01 -0.01 -0.03 0.01 -0.11 0.24 19 1 -0.27 0.50 0.12 -0.05 0.09 -0.00 -0.08 0.09 0.52 20 1 0.19 0.09 -0.08 0.04 0.02 0.02 0.12 0.02 -0.44 16 17 18 A A A Frequencies -- 765.3339 791.0492 813.1707 Red. masses -- 2.0274 5.3189 3.6394 Frc consts -- 0.6997 1.9610 1.4179 IR Inten -- 69.3709 146.4134 39.9273 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.01 0.07 -0.09 -0.08 0.07 -0.15 0.05 2 6 -0.05 -0.03 0.16 -0.02 0.01 -0.01 0.01 0.04 -0.15 3 6 0.01 0.08 -0.09 -0.01 0.09 0.02 -0.01 0.08 0.06 4 6 -0.02 0.05 0.02 -0.03 0.10 0.01 -0.04 0.09 0.02 5 6 0.05 0.01 -0.11 0.06 -0.02 0.01 0.04 -0.04 0.07 6 6 -0.03 -0.04 -0.00 -0.05 -0.06 -0.03 -0.04 -0.05 -0.02 7 6 -0.01 -0.00 -0.10 -0.04 -0.04 -0.01 -0.03 -0.03 0.02 8 1 -0.00 -0.04 0.08 0.01 -0.03 -0.02 -0.00 -0.03 0.06 9 1 -0.13 -0.12 0.51 -0.12 0.01 -0.04 -0.06 0.06 -0.28 10 1 -0.02 -0.12 0.40 0.06 -0.04 0.01 0.08 0.02 -0.28 11 1 -0.16 -0.09 0.52 -0.16 0.07 0.01 -0.12 0.13 -0.28 12 1 -0.00 0.02 0.10 0.01 0.07 0.05 -0.00 0.07 0.07 13 6 -0.03 -0.05 -0.00 0.29 0.14 -0.06 -0.04 -0.13 0.25 14 1 0.00 0.08 0.18 0.26 0.32 0.31 0.14 0.16 0.56 15 1 -0.17 0.04 -0.17 -0.03 0.12 -0.22 -0.18 0.10 -0.07 16 6 -0.01 0.06 0.02 -0.01 0.09 -0.05 -0.10 0.15 0.01 17 8 0.06 0.02 -0.03 -0.19 -0.18 0.28 0.06 0.01 -0.12 18 8 0.01 -0.01 -0.01 -0.01 -0.01 -0.10 0.05 0.00 -0.09 19 1 -0.01 0.02 -0.02 -0.09 0.03 -0.42 0.04 0.05 0.04 20 1 0.04 -0.04 -0.11 0.17 -0.04 -0.24 0.17 -0.08 -0.18 19 20 21 A A A Frequencies -- 852.5170 929.7030 969.5565 Red. masses -- 1.2525 1.5869 2.5302 Frc consts -- 0.5363 0.8081 1.4013 IR Inten -- 0.0407 3.3281 17.0139 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.01 -0.04 0.08 -0.03 0.12 -0.18 2 6 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.05 0.00 0.09 3 6 0.01 0.02 -0.09 0.01 0.03 -0.09 -0.00 -0.02 -0.08 4 6 0.01 0.01 -0.06 -0.01 -0.00 0.03 0.02 -0.05 -0.00 5 6 -0.00 -0.00 0.01 -0.01 -0.02 0.09 -0.00 -0.00 0.05 6 6 -0.01 -0.02 0.07 -0.00 -0.00 0.01 0.03 0.02 0.00 7 6 -0.01 -0.02 0.07 0.01 0.02 -0.09 0.01 0.02 -0.06 8 1 0.07 0.12 -0.49 -0.07 -0.13 0.53 -0.04 -0.07 0.32 9 1 0.06 0.11 -0.46 0.01 0.02 -0.08 0.02 0.01 0.06 10 1 0.01 0.01 -0.04 0.07 0.12 -0.52 0.05 0.10 -0.28 11 1 -0.06 -0.10 0.42 0.01 0.04 -0.17 0.08 -0.03 -0.02 12 1 -0.07 -0.13 0.52 -0.07 -0.11 0.50 -0.05 -0.13 0.31 13 6 -0.00 -0.00 0.00 -0.02 0.00 -0.11 0.07 -0.03 0.18 14 1 -0.01 -0.00 0.00 -0.08 -0.03 -0.11 0.19 0.15 0.36 15 1 0.00 -0.00 0.00 -0.05 -0.04 -0.09 0.00 0.11 0.01 16 6 0.00 -0.00 0.00 0.00 0.04 0.01 0.04 -0.12 -0.02 17 8 0.00 0.00 -0.00 0.03 0.00 0.03 -0.05 0.02 -0.03 18 8 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.02 0.01 0.01 19 1 0.00 -0.00 0.00 -0.01 0.00 -0.08 0.00 0.00 0.13 20 1 -0.00 -0.00 0.01 0.00 -0.05 0.15 -0.19 0.19 -0.49 22 23 24 A A A Frequencies -- 989.0633 994.9999 1015.8580 Red. masses -- 1.3918 2.9139 1.3262 Frc consts -- 0.8022 1.6997 0.8063 IR Inten -- 0.0530 15.2272 0.1360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.00 0.22 0.10 -0.05 0.00 0.01 -0.00 2 6 -0.01 0.00 -0.00 0.12 -0.05 0.05 0.00 0.00 0.00 3 6 -0.01 -0.03 0.08 0.07 0.10 0.02 0.01 0.01 -0.03 4 6 0.02 0.01 -0.10 -0.03 0.12 0.01 -0.01 -0.02 0.08 5 6 0.00 -0.00 0.00 -0.09 0.02 0.01 0.01 0.03 -0.11 6 6 -0.00 -0.02 0.10 -0.10 -0.08 -0.02 -0.01 -0.02 0.08 7 6 0.01 0.02 -0.08 0.03 -0.09 -0.05 0.01 -0.00 -0.03 8 1 -0.07 -0.10 0.45 0.01 -0.14 0.14 -0.03 -0.06 0.22 9 1 0.08 0.12 -0.50 -0.13 -0.05 -0.07 0.06 0.11 -0.49 10 1 0.01 0.00 -0.02 -0.08 0.06 -0.10 -0.09 -0.14 0.60 11 1 -0.06 -0.13 0.52 -0.10 0.09 0.11 0.07 0.11 -0.47 12 1 0.05 0.09 -0.41 0.04 0.12 0.06 -0.02 -0.04 0.20 13 6 0.01 -0.00 -0.00 -0.06 0.04 0.03 0.00 -0.00 0.00 14 1 0.02 0.02 0.02 -0.18 -0.21 -0.28 0.00 0.01 0.02 15 1 -0.01 0.01 -0.03 0.09 -0.11 0.29 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 -0.04 -0.07 -0.03 0.00 -0.01 -0.00 17 8 0.00 0.00 0.00 -0.07 -0.04 -0.05 -0.00 0.00 -0.00 18 8 0.00 0.00 -0.00 -0.02 -0.01 0.04 -0.00 0.00 0.00 19 1 -0.00 0.00 -0.02 0.05 -0.03 0.33 0.00 -0.00 0.01 20 1 -0.04 0.00 -0.02 0.56 0.10 0.05 0.00 0.02 -0.03 25 26 27 A A A Frequencies -- 1023.5649 1043.2402 1053.2375 Red. masses -- 5.4378 2.2855 2.1173 Frc consts -- 3.3566 1.4655 1.3839 IR Inten -- 7.1152 2.1365 6.3765 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 -0.03 0.06 0.16 0.16 -0.09 -0.06 -0.05 2 6 0.08 -0.03 0.02 0.04 0.05 -0.03 -0.01 -0.01 0.00 3 6 -0.23 -0.22 -0.09 -0.04 -0.07 -0.01 0.04 -0.07 -0.01 4 6 -0.04 0.11 0.03 0.02 0.03 0.01 0.03 0.16 0.04 5 6 0.33 -0.09 0.02 -0.02 0.04 0.01 -0.13 0.02 -0.01 6 6 -0.08 -0.07 -0.02 -0.06 -0.07 -0.03 -0.03 -0.14 -0.04 7 6 -0.10 0.34 0.06 0.03 -0.02 0.02 0.05 0.06 0.02 8 1 -0.09 0.34 0.14 0.19 0.04 -0.05 0.32 0.12 0.09 9 1 -0.06 -0.06 -0.06 -0.06 -0.09 -0.01 0.26 -0.43 -0.07 10 1 0.33 -0.12 0.04 0.02 0.18 0.04 -0.16 -0.02 -0.03 11 1 -0.08 0.10 -0.01 0.20 0.07 0.06 0.37 0.26 0.11 12 1 -0.20 -0.27 -0.06 -0.00 -0.08 -0.08 0.29 -0.31 -0.02 13 6 -0.04 0.04 0.02 0.05 -0.13 -0.10 0.00 0.03 0.03 14 1 -0.08 -0.12 -0.19 -0.03 0.12 0.41 0.05 0.02 -0.05 15 1 0.08 -0.06 0.19 -0.43 0.01 -0.53 0.13 0.04 0.10 16 6 -0.01 -0.01 -0.01 -0.00 -0.06 -0.03 0.01 0.02 0.01 17 8 -0.03 -0.02 -0.02 -0.04 0.02 0.01 0.02 0.00 0.00 18 8 -0.01 -0.01 0.02 -0.01 0.00 -0.00 0.01 0.00 0.00 19 1 0.02 -0.02 0.12 0.03 0.00 0.17 -0.03 0.01 -0.14 20 1 0.27 0.00 0.05 -0.12 0.20 -0.06 -0.16 -0.07 -0.03 28 29 30 A A A Frequencies -- 1111.6151 1131.2761 1161.7861 Red. masses -- 1.6456 1.1126 1.8509 Frc consts -- 1.1981 0.8389 1.4719 IR Inten -- 20.8840 5.2467 98.7031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.03 -0.00 -0.02 -0.02 0.00 -0.04 -0.03 2 6 0.03 0.04 0.02 0.01 -0.00 0.00 -0.06 0.01 -0.00 3 6 -0.11 -0.01 -0.02 -0.01 0.00 -0.00 -0.02 0.00 -0.00 4 6 0.04 -0.06 -0.01 -0.00 -0.00 0.00 0.02 -0.02 -0.00 5 6 0.02 0.08 0.02 0.00 0.00 0.00 -0.00 0.01 0.00 6 6 -0.07 -0.04 -0.02 -0.01 -0.00 -0.00 0.01 -0.00 0.00 7 6 0.10 -0.06 -0.00 0.01 -0.00 -0.00 0.01 0.01 0.00 8 1 0.45 0.01 0.07 0.03 -0.00 0.01 0.10 0.03 0.03 9 1 -0.25 0.12 -0.01 -0.04 0.02 0.00 0.06 -0.05 -0.00 10 1 0.14 0.53 0.14 0.01 0.03 0.01 0.01 0.07 0.02 11 1 0.23 -0.02 0.03 -0.00 -0.00 0.00 0.09 -0.00 0.01 12 1 -0.39 0.24 0.01 -0.04 0.04 -0.00 -0.02 -0.00 -0.00 13 6 -0.02 0.04 0.02 0.03 -0.05 -0.00 0.03 0.03 0.00 14 1 0.09 0.03 -0.13 -0.53 -0.29 0.23 -0.26 -0.17 -0.01 15 1 0.04 -0.04 0.14 0.57 0.43 -0.21 -0.02 -0.03 0.04 16 6 -0.00 0.03 0.01 0.01 0.01 0.00 -0.07 -0.03 -0.01 17 8 0.01 -0.02 -0.01 -0.04 0.04 0.00 0.09 0.04 0.11 18 8 0.01 -0.00 0.01 0.01 -0.00 0.01 -0.05 -0.00 -0.14 19 1 -0.02 -0.00 -0.11 -0.02 0.01 -0.09 0.21 -0.07 0.87 20 1 -0.09 -0.08 0.02 0.00 -0.03 0.04 0.06 -0.03 -0.06 31 32 33 A A A Frequencies -- 1183.2197 1209.3956 1212.8230 Red. masses -- 1.1267 1.1597 1.7261 Frc consts -- 0.9293 0.9993 1.4960 IR Inten -- 0.1146 0.4655 9.5044 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.06 -0.01 0.03 2 6 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.21 -0.01 0.02 3 6 0.01 -0.01 -0.00 -0.05 0.04 0.00 0.03 -0.02 -0.00 4 6 -0.05 -0.01 -0.01 0.05 0.00 0.01 -0.04 0.05 0.01 5 6 0.01 0.07 0.02 0.01 -0.00 0.00 0.02 0.00 0.00 6 6 0.04 -0.04 -0.00 0.04 -0.03 -0.00 -0.04 -0.04 -0.01 7 6 -0.02 -0.01 -0.00 -0.06 -0.01 -0.01 -0.01 -0.03 -0.01 8 1 -0.17 -0.05 -0.04 -0.45 -0.11 -0.09 -0.40 -0.14 -0.10 9 1 0.37 -0.36 -0.04 0.35 -0.33 -0.03 -0.15 0.06 -0.00 10 1 0.16 0.62 0.17 0.01 -0.01 -0.00 -0.00 -0.05 -0.01 11 1 -0.46 -0.11 -0.09 0.50 0.11 0.09 -0.12 0.03 -0.01 12 1 0.12 -0.11 -0.01 -0.37 0.35 0.03 -0.10 0.11 0.01 13 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.05 0.00 14 1 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.03 -0.10 15 1 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.04 0.02 0.06 16 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 17 8 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.03 0.01 0.02 18 8 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.02 19 1 -0.00 -0.00 -0.02 -0.01 0.00 -0.03 0.03 -0.01 0.11 20 1 0.00 -0.01 0.02 0.05 0.00 0.03 -0.69 0.05 -0.41 34 35 36 A A A Frequencies -- 1224.7577 1275.9665 1297.1065 Red. masses -- 1.3617 1.3268 3.3038 Frc consts -- 1.2035 1.2727 3.2750 IR Inten -- 10.5729 69.1214 8.5897 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.13 -0.03 0.02 0.00 0.24 -0.05 0.02 2 6 0.05 0.01 0.02 0.02 -0.03 -0.00 -0.09 0.25 0.05 3 6 0.01 -0.01 -0.00 0.00 0.01 0.00 0.03 -0.08 -0.01 4 6 -0.01 0.01 -0.00 0.00 0.01 0.00 -0.08 -0.07 -0.03 5 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.08 0.02 6 6 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.10 -0.07 -0.00 7 6 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.12 -0.06 -0.03 8 1 -0.11 -0.05 0.00 -0.02 -0.00 -0.00 -0.06 -0.04 -0.02 9 1 -0.06 0.04 -0.00 0.00 -0.01 -0.00 -0.09 0.12 0.02 10 1 -0.01 -0.04 -0.01 0.00 0.01 0.00 -0.04 -0.13 -0.04 11 1 -0.02 0.01 -0.00 -0.06 -0.00 -0.01 0.38 0.03 0.06 12 1 -0.00 0.00 0.01 -0.04 0.05 0.01 0.27 -0.31 -0.04 13 6 0.03 -0.04 0.02 -0.10 -0.07 -0.05 -0.08 0.02 -0.02 14 1 0.06 0.04 0.14 0.57 0.39 -0.03 0.09 0.06 -0.15 15 1 -0.14 -0.03 -0.10 0.51 0.30 -0.09 0.32 0.13 0.10 16 6 -0.03 0.06 0.01 0.06 0.02 0.03 0.00 0.06 0.01 17 8 0.01 -0.00 0.01 -0.02 -0.01 0.03 -0.04 -0.04 -0.01 18 8 -0.01 -0.01 0.00 -0.02 -0.01 -0.04 -0.01 -0.01 0.01 19 1 0.04 -0.04 0.12 0.06 -0.02 0.31 0.03 -0.03 0.11 20 1 -0.32 -0.23 0.85 0.14 0.02 0.05 -0.48 -0.08 -0.11 37 38 39 A A A Frequencies -- 1345.2725 1382.3408 1480.5402 Red. masses -- 2.8397 1.3183 1.2135 Frc consts -- 3.0279 1.4843 1.5672 IR Inten -- 2.2569 0.9113 28.7956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.00 -0.02 0.08 0.01 0.01 0.00 0.00 -0.01 2 6 0.09 0.07 0.03 -0.04 -0.08 -0.02 0.01 0.02 0.01 3 6 0.14 -0.11 -0.01 0.04 -0.02 -0.00 -0.01 -0.01 -0.00 4 6 -0.15 -0.01 -0.02 0.04 0.01 0.01 0.02 -0.01 0.00 5 6 0.04 0.16 0.04 0.01 0.05 0.01 0.01 0.02 0.01 6 6 0.09 -0.11 -0.01 -0.02 0.04 0.01 -0.02 0.00 -0.00 7 6 -0.15 -0.02 -0.02 -0.06 -0.01 -0.01 0.01 -0.01 -0.00 8 1 0.29 0.10 0.06 0.49 0.13 0.10 -0.03 -0.02 -0.01 9 1 -0.08 0.06 0.00 0.28 -0.25 -0.02 0.04 -0.06 -0.01 10 1 -0.06 -0.23 -0.06 -0.07 -0.28 -0.08 -0.03 -0.10 -0.03 11 1 0.02 0.03 0.01 -0.31 -0.07 -0.06 -0.06 -0.03 -0.01 12 1 -0.33 0.34 0.04 -0.31 0.31 0.03 -0.01 -0.01 -0.01 13 6 0.03 -0.02 0.01 -0.01 0.01 0.00 -0.02 -0.00 -0.08 14 1 0.01 -0.01 0.04 0.00 -0.01 -0.05 -0.13 0.31 0.60 15 1 -0.08 -0.02 -0.05 0.02 0.02 -0.00 0.28 -0.37 0.51 16 6 0.00 -0.04 0.01 0.01 0.02 -0.00 -0.05 -0.02 -0.05 17 8 0.02 0.02 0.01 -0.01 -0.01 -0.01 0.03 0.02 0.02 18 8 0.01 0.01 -0.02 -0.00 -0.00 0.01 0.01 -0.00 0.02 19 1 -0.01 0.02 -0.05 0.01 -0.01 0.04 -0.02 0.01 -0.07 20 1 0.64 0.05 0.06 -0.41 -0.02 -0.04 0.02 -0.00 0.00 40 41 42 A A A Frequencies -- 1490.8185 1512.3607 1533.9572 Red. masses -- 2.0633 3.2253 2.1392 Frc consts -- 2.7019 4.3464 2.9658 IR Inten -- 15.8115 204.8587 8.7268 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.09 -0.05 0.03 -0.03 0.01 -0.00 2 6 -0.04 -0.15 -0.04 0.02 0.01 0.00 0.13 -0.03 0.01 3 6 0.09 0.03 0.02 -0.02 0.01 0.00 -0.04 0.11 0.02 4 6 -0.12 0.04 -0.01 0.01 -0.01 -0.00 -0.13 -0.07 -0.03 5 6 -0.03 -0.11 -0.03 0.00 0.01 0.00 0.10 -0.03 0.01 6 6 0.13 -0.02 0.01 -0.00 0.01 0.00 -0.08 0.13 0.02 7 6 -0.07 0.07 0.01 -0.01 -0.01 -0.00 -0.08 -0.07 -0.03 8 1 0.20 0.15 0.06 0.02 -0.01 -0.00 0.43 0.04 0.07 9 1 -0.20 0.31 0.05 0.04 -0.04 -0.00 0.37 -0.30 -0.02 10 1 0.14 0.56 0.15 -0.01 -0.04 -0.01 0.12 -0.04 0.01 11 1 0.33 0.17 0.08 0.00 -0.01 -0.00 0.47 0.07 0.08 12 1 -0.08 0.21 0.04 0.05 -0.06 -0.01 0.39 -0.28 -0.01 13 6 -0.01 0.00 -0.02 0.06 0.04 -0.02 -0.00 -0.00 0.00 14 1 -0.05 0.09 0.18 -0.33 -0.05 0.29 0.02 0.01 -0.01 15 1 0.07 -0.12 0.15 -0.17 -0.33 0.24 0.01 0.02 -0.02 16 6 0.01 0.01 -0.02 0.31 0.18 0.04 -0.02 -0.01 -0.00 17 8 -0.00 -0.00 -0.00 -0.12 -0.05 -0.12 0.01 0.01 0.01 18 8 -0.00 -0.01 0.01 -0.07 -0.05 0.01 0.00 0.00 -0.00 19 1 0.00 -0.01 0.04 0.09 -0.08 0.63 -0.00 0.00 -0.03 20 1 -0.26 0.01 -0.02 0.06 -0.01 -0.02 -0.02 0.01 0.00 43 44 45 A A A Frequencies -- 1622.5339 1637.6590 1651.0350 Red. masses -- 5.2776 5.5137 7.6879 Frc consts -- 8.1861 8.7125 12.3472 IR Inten -- 12.0732 64.8880 566.7727 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.03 0.00 -0.01 0.05 0.04 -0.04 2 6 -0.07 -0.27 -0.07 -0.20 0.02 -0.02 0.06 -0.07 -0.00 3 6 -0.06 0.20 0.04 0.25 -0.14 0.00 -0.10 0.08 0.01 4 6 -0.10 -0.17 -0.05 -0.27 0.00 -0.04 0.08 -0.02 0.00 5 6 0.08 0.33 0.09 0.13 -0.02 0.01 -0.04 0.05 0.01 6 6 0.02 -0.21 -0.05 -0.23 0.11 -0.00 0.09 -0.07 -0.01 7 6 0.13 0.15 0.05 0.29 0.02 0.04 -0.10 0.02 -0.01 8 1 -0.30 0.05 -0.03 -0.38 -0.15 -0.09 0.12 0.08 0.04 9 1 -0.25 0.03 -0.03 0.14 -0.26 -0.04 -0.09 0.11 0.01 10 1 -0.12 -0.46 -0.13 0.14 -0.06 0.01 -0.06 -0.03 -0.02 11 1 0.21 -0.11 0.00 0.29 0.15 0.07 -0.07 -0.07 -0.02 12 1 0.31 -0.13 0.01 -0.24 0.34 0.05 0.14 -0.15 -0.01 13 6 -0.00 -0.00 0.01 0.01 0.01 -0.02 0.02 0.03 -0.10 14 1 0.03 -0.01 -0.03 -0.07 0.01 0.06 -0.18 0.10 0.22 15 1 -0.01 0.03 -0.03 -0.01 -0.08 0.06 0.03 -0.25 0.19 16 6 0.01 0.02 -0.07 0.01 -0.03 0.17 -0.04 -0.15 0.61 17 8 0.01 0.00 0.01 -0.03 -0.01 -0.04 -0.06 -0.02 -0.11 18 8 -0.01 -0.01 0.03 0.01 0.02 -0.07 0.06 0.09 -0.25 19 1 -0.00 -0.01 0.04 0.01 0.02 -0.06 0.02 0.08 -0.33 20 1 -0.19 0.01 -0.02 -0.03 -0.00 0.01 -0.14 0.00 0.04 46 47 48 A A A Frequencies -- 3086.8692 3139.0924 3163.4044 Red. masses -- 1.0839 1.0554 1.0889 Frc consts -- 6.0852 6.1273 6.4204 IR Inten -- 12.9295 1.1593 8.8205 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.02 -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 -0.05 -0.06 -0.02 4 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.03 0.01 5 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -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 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00 9 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 0.05 0.02 10 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.12 0.03 -0.01 11 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.09 -0.32 -0.06 12 1 0.00 0.00 0.00 0.03 0.03 0.01 0.62 0.64 0.24 13 6 -0.00 0.00 0.00 0.01 -0.00 0.07 -0.00 0.00 -0.00 14 1 0.00 -0.01 0.00 -0.34 0.53 -0.29 0.02 -0.03 0.02 15 1 0.01 -0.02 -0.01 0.27 -0.49 -0.44 -0.01 0.01 0.01 16 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 17 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 18 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 20 1 -0.08 0.96 0.24 0.00 -0.01 -0.00 0.00 -0.01 -0.00 49 50 51 A A A Frequencies -- 3172.4627 3179.2879 3188.2071 Red. masses -- 1.0874 1.0904 1.0939 Frc consts -- 6.4481 6.4939 6.5509 IR Inten -- 0.7196 8.9741 24.9111 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 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 4 6 0.00 -0.01 -0.00 0.01 -0.03 -0.01 0.02 -0.05 -0.01 5 6 -0.04 0.01 -0.00 -0.05 0.02 -0.00 0.01 0.00 0.00 6 6 0.03 0.03 0.01 0.00 -0.00 -0.00 -0.04 -0.04 -0.01 7 6 0.01 -0.05 -0.01 -0.01 0.05 0.01 0.01 -0.03 -0.01 8 1 -0.17 0.59 0.12 0.17 -0.59 -0.12 -0.11 0.37 0.07 9 1 -0.40 -0.40 -0.15 -0.01 0.00 -0.00 0.41 0.41 0.15 10 1 0.43 -0.12 0.03 0.62 -0.17 0.04 -0.08 0.02 -0.01 11 1 -0.04 0.15 0.03 -0.11 0.36 0.07 -0.18 0.62 0.12 12 1 0.12 0.13 0.05 0.14 0.15 0.05 0.13 0.13 0.05 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 15 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 17 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 18 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 52 53 54 A A A Frequencies -- 3196.4013 3229.4758 3642.3317 Red. masses -- 1.0977 1.1203 1.0651 Frc consts -- 6.6076 6.8843 8.3252 IR Inten -- 10.8826 0.4978 391.1515 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 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.01 0.04 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.05 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 6 -0.03 -0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 1 -0.07 0.23 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 0.37 0.37 0.14 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 0.57 -0.16 0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 1 0.14 -0.49 -0.10 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 -0.10 -0.10 -0.04 0.01 0.01 0.00 -0.00 0.00 0.00 13 6 0.00 -0.00 0.00 0.05 -0.09 -0.01 -0.00 -0.00 0.00 14 1 -0.00 0.00 -0.00 -0.36 0.53 -0.31 0.00 0.00 -0.00 15 1 0.00 -0.00 -0.00 -0.25 0.47 0.44 0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 18 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.03 0.01 19 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.82 0.55 -0.17 20 1 -0.00 0.00 0.00 0.00 0.02 0.01 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 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 -- 708.604830 2716.754961 2738.553987 X 0.999968 -0.004921 0.006237 Y 0.003863 0.987179 0.159572 Z -0.006943 -0.159543 0.987167 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12223 0.03188 0.03163 Rotational constants (GHZ): 2.54689 0.66430 0.65901 Zero-point vibrational energy 424927.1 (Joules/Mol) 101.56002 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.23 131.96 167.27 309.98 370.21 (Kelvin) 495.55 592.66 631.58 672.26 792.18 911.26 922.24 1013.02 1019.79 1057.20 1101.14 1138.14 1169.97 1226.58 1337.64 1394.98 1423.04 1431.58 1461.59 1472.68 1500.99 1515.37 1599.37 1627.65 1671.55 1702.39 1740.05 1744.98 1762.15 1835.83 1866.25 1935.55 1988.88 2130.17 2144.96 2175.95 2207.02 2334.46 2356.23 2375.47 4441.32 4516.45 4551.43 4564.47 4574.29 4587.12 4598.91 4646.50 5240.50 Zero-point correction= 0.161846 (Hartree/Particle) Thermal correction to Energy= 0.170821 Thermal correction to Enthalpy= 0.171765 Thermal correction to Gibbs Free Energy= 0.126298 Sum of electronic and zero-point Energies= -498.597658 Sum of electronic and thermal Energies= -498.588683 Sum of electronic and thermal Enthalpies= -498.587739 Sum of electronic and thermal Free Energies= -498.633207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.192 34.714 95.694 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 30.045 Vibrational 105.414 28.752 24.741 Vibration 1 0.593 1.985 6.349 Vibration 2 0.602 1.955 3.623 Vibration 3 0.608 1.936 3.162 Vibration 4 0.645 1.817 1.997 Vibration 5 0.667 1.750 1.680 Vibration 6 0.723 1.587 1.192 Vibration 7 0.776 1.444 0.920 Vibration 8 0.799 1.385 0.830 Vibration 9 0.825 1.323 0.745 Vibration 10 0.906 1.138 0.543 Q Log10(Q) Ln(Q) Total Bot 0.807435D-58 -58.092892 -133.763828 Total V=0 0.224452D+17 16.351123 37.649851 Vib (Bot) 0.137334D-71 -71.862222 -165.468882 Vib (Bot) 1 0.896826D+01 0.952708 2.193691 Vib (Bot) 2 0.224114D+01 0.350469 0.806985 Vib (Bot) 3 0.175927D+01 0.245334 0.564902 Vib (Bot) 4 0.919850D+00 -0.036283 -0.083545 Vib (Bot) 5 0.755856D+00 -0.121561 -0.279904 Vib (Bot) 6 0.537596D+00 -0.269544 -0.620649 Vib (Bot) 7 0.428888D+00 -0.367656 -0.846559 Vib (Bot) 8 0.394136D+00 -0.404354 -0.931059 Vib (Bot) 9 0.361837D+00 -0.441488 -1.016563 Vib (Bot) 10 0.284864D+00 -0.545362 -1.255743 Vib (V=0) 0.381762D+03 2.581792 5.944796 Vib (V=0) 1 0.948218D+01 0.976908 2.249415 Vib (V=0) 2 0.279624D+01 0.446574 1.028275 Vib (V=0) 3 0.232895D+01 0.367160 0.845416 Vib (V=0) 4 0.154696D+01 0.189479 0.436291 Vib (V=0) 5 0.140627D+01 0.148068 0.340938 Vib (V=0) 6 0.123417D+01 0.091376 0.210401 Vib (V=0) 7 0.115875D+01 0.063988 0.147338 Vib (V=0) 8 0.113667D+01 0.055633 0.128099 Vib (V=0) 9 0.111719D+01 0.048128 0.110818 Vib (V=0) 10 0.107545D+01 0.031592 0.072743 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.715314D+08 7.854497 18.085647 Rotational 0.821928D+06 5.914834 13.619408 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041683 0.000001283 0.000068464 2 6 -0.000017894 -0.000007005 -0.000036996 3 6 0.000003194 -0.000007688 0.000012554 4 6 0.000000651 -0.000002753 0.000000230 5 6 -0.000005124 0.000000967 0.000001433 6 6 -0.000006732 0.000009467 -0.000003432 7 6 -0.000007402 0.000011011 0.000002815 8 1 -0.000000731 0.000009747 -0.000006304 9 1 -0.000004445 0.000009405 -0.000003781 10 1 -0.000006333 0.000001852 -0.000000014 11 1 -0.000004344 -0.000006730 0.000003985 12 1 -0.000011612 0.000006114 0.000001192 13 6 0.000007822 0.000030592 -0.000016868 14 1 0.000005578 -0.000006757 -0.000002967 15 1 0.000006189 -0.000011174 0.000004210 16 6 -0.000010749 -0.000051844 -0.000001124 17 8 0.000008932 0.000018230 -0.000004449 18 8 0.000005719 0.000004208 0.000005921 19 1 -0.000014912 -0.000011407 0.000002028 20 1 0.000010512 0.000002479 -0.000026897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068464 RMS 0.000016011 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020358 RMS 0.000008051 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 --- 0.00069 0.00709 0.01502 0.01692 0.01720 Eigenvalues --- 0.01740 0.02014 0.02043 0.02311 0.02505 Eigenvalues --- 0.02720 0.02872 0.02881 0.03791 0.04841 Eigenvalues --- 0.05201 0.06046 0.08496 0.10875 0.11573 Eigenvalues --- 0.12132 0.12188 0.12392 0.12956 0.13461 Eigenvalues --- 0.14628 0.17942 0.18515 0.18964 0.19563 Eigenvalues --- 0.20084 0.22034 0.24053 0.25505 0.28066 Eigenvalues --- 0.30676 0.33958 0.35274 0.35618 0.35648 Eigenvalues --- 0.35682 0.35806 0.35902 0.35953 0.40369 Eigenvalues --- 0.40810 0.41391 0.45924 0.45942 0.48056 Eigenvalues --- 0.50339 0.63807 0.75978 1.78925 Angle between quadratic step and forces= 59.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043593 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84954 -0.00002 0.00000 -0.00017 -0.00017 2.84937 R2 2.93917 0.00002 0.00000 0.00006 0.00006 2.93923 R3 2.82106 0.00001 0.00000 0.00004 0.00004 2.82110 R4 2.06313 0.00000 0.00000 0.00005 0.00005 2.06318 R5 2.63993 0.00000 0.00000 0.00002 0.00002 2.63994 R6 2.63547 0.00001 0.00000 0.00002 0.00002 2.63549 R7 2.62565 -0.00000 0.00000 -0.00002 -0.00002 2.62563 R8 2.04876 -0.00001 0.00000 -0.00003 -0.00003 2.04874 R9 2.63167 0.00000 0.00000 0.00001 0.00001 2.63167 R10 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 R11 2.62828 0.00001 0.00000 0.00001 0.00001 2.62829 R12 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R13 2.62895 0.00001 0.00000 0.00001 0.00001 2.62896 R14 2.04639 -0.00000 0.00000 -0.00000 -0.00000 2.04639 R15 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 R16 2.04738 0.00000 0.00000 -0.00000 -0.00000 2.04738 R17 2.04746 -0.00000 0.00000 -0.00001 -0.00001 2.04745 R18 2.42703 0.00002 0.00000 0.00006 0.00006 2.42708 R19 2.39291 -0.00000 0.00000 -0.00003 -0.00003 2.39288 R20 1.85043 -0.00000 0.00000 -0.00001 -0.00001 1.85042 A1 2.11953 0.00001 0.00000 0.00038 0.00038 2.11991 A2 2.08620 0.00000 0.00000 0.00038 0.00038 2.08657 A3 1.93149 0.00001 0.00000 0.00006 0.00006 1.93155 A4 1.42952 0.00001 0.00000 0.00003 0.00003 1.42956 A5 1.94227 -0.00002 0.00000 -0.00045 -0.00045 1.94182 A6 1.90098 -0.00002 0.00000 -0.00051 -0.00051 1.90046 A7 2.11826 -0.00001 0.00000 -0.00009 -0.00009 2.11817 A8 2.07866 0.00002 0.00000 0.00012 0.00012 2.07878 A9 2.08626 -0.00001 0.00000 -0.00003 -0.00003 2.08623 A10 2.09659 0.00001 0.00000 0.00005 0.00005 2.09664 A11 2.10890 -0.00001 0.00000 -0.00011 -0.00011 2.10880 A12 2.07769 0.00000 0.00000 0.00006 0.00006 2.07774 A13 2.09711 -0.00000 0.00000 -0.00003 -0.00003 2.09708 A14 2.08817 0.00000 0.00000 0.00002 0.00002 2.08819 A15 2.09790 0.00000 0.00000 0.00001 0.00001 2.09792 A16 2.09243 -0.00000 0.00000 0.00000 0.00000 2.09243 A17 2.09459 -0.00000 0.00000 -0.00001 -0.00001 2.09458 A18 2.09617 0.00000 0.00000 0.00001 0.00001 2.09617 A19 2.09563 0.00000 0.00000 0.00002 0.00002 2.09565 A20 2.09860 -0.00000 0.00000 -0.00002 -0.00002 2.09858 A21 2.08895 0.00000 0.00000 0.00001 0.00001 2.08896 A22 2.09835 -0.00000 0.00000 -0.00001 -0.00001 2.09833 A23 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A24 2.09200 0.00000 0.00000 0.00001 0.00001 2.09202 A25 2.04993 -0.00001 0.00000 -0.00007 -0.00007 2.04987 A26 2.04199 -0.00000 0.00000 -0.00001 -0.00001 2.04198 A27 1.98973 0.00001 0.00000 0.00009 0.00009 1.98983 A28 1.75031 -0.00001 0.00000 -0.00007 -0.00007 1.75024 A29 2.32439 -0.00000 0.00000 -0.00002 -0.00002 2.32437 A30 2.20849 0.00002 0.00000 0.00009 0.00009 2.20858 A31 1.98705 0.00001 0.00000 0.00012 0.00012 1.98717 D1 -0.85515 -0.00001 0.00000 -0.00005 -0.00005 -0.85520 D2 2.28316 -0.00001 0.00000 -0.00001 -0.00001 2.28316 D3 0.87294 0.00001 0.00000 0.00052 0.00052 0.87346 D4 -2.27193 0.00001 0.00000 0.00056 0.00056 -2.27137 D5 3.10221 -0.00000 0.00000 0.00018 0.00018 3.10238 D6 -0.04266 -0.00000 0.00000 0.00022 0.00022 -0.04245 D7 -2.24212 0.00000 0.00000 0.00071 0.00071 -2.24141 D8 0.22199 0.00000 0.00000 0.00077 0.00077 0.22276 D9 1.95064 -0.00001 0.00000 0.00017 0.00017 1.95081 D10 -1.86844 -0.00001 0.00000 0.00023 0.00023 -1.86821 D11 0.07929 0.00000 0.00000 0.00070 0.00070 0.07999 D12 2.54340 0.00000 0.00000 0.00076 0.00076 2.54416 D13 -2.16448 -0.00001 0.00000 -0.00076 -0.00076 -2.16523 D14 0.97703 -0.00001 0.00000 -0.00053 -0.00053 0.97649 D15 -0.04102 0.00001 0.00000 -0.00022 -0.00022 -0.04125 D16 3.10048 0.00001 0.00000 0.00000 0.00000 3.10048 D17 1.87545 -0.00001 0.00000 -0.00067 -0.00067 1.87478 D18 -1.26623 -0.00000 0.00000 -0.00045 -0.00045 -1.26668 D19 3.13662 0.00000 0.00000 0.00028 0.00028 3.13690 D20 -0.00474 0.00001 0.00000 0.00044 0.00044 -0.00430 D21 -0.00168 0.00000 0.00000 0.00024 0.00024 -0.00144 D22 3.14014 0.00001 0.00000 0.00040 0.00040 3.14054 D23 -3.13501 -0.00000 0.00000 -0.00021 -0.00021 -3.13523 D24 0.00310 -0.00000 0.00000 -0.00017 -0.00017 0.00293 D25 0.00337 -0.00000 0.00000 -0.00018 -0.00018 0.00319 D26 3.14148 -0.00000 0.00000 -0.00013 -0.00013 3.14135 D27 -0.00032 -0.00000 0.00000 -0.00011 -0.00011 -0.00043 D28 3.14031 -0.00000 0.00000 -0.00011 -0.00011 3.14020 D29 3.14104 -0.00000 0.00000 -0.00026 -0.00026 3.14078 D30 -0.00151 -0.00000 0.00000 -0.00026 -0.00026 -0.00178 D31 0.00065 -0.00000 0.00000 -0.00009 -0.00009 0.00056 D32 -3.14063 -0.00000 0.00000 -0.00004 -0.00004 -3.14067 D33 -3.13997 -0.00000 0.00000 -0.00009 -0.00009 -3.14006 D34 0.00194 -0.00000 0.00000 -0.00004 -0.00004 0.00189 D35 0.00103 0.00000 0.00000 0.00016 0.00016 0.00118 D36 -3.13993 0.00000 0.00000 0.00010 0.00010 -3.13983 D37 -3.14088 0.00000 0.00000 0.00011 0.00011 -3.14077 D38 0.00135 -0.00000 0.00000 0.00005 0.00005 0.00141 D39 -0.00305 -0.00000 0.00000 -0.00002 -0.00002 -0.00307 D40 -3.14117 -0.00000 0.00000 -0.00006 -0.00006 -3.14123 D41 3.13791 0.00000 0.00000 0.00003 0.00003 3.13794 D42 -0.00021 0.00000 0.00000 -0.00001 -0.00001 -0.00022 D43 -3.13841 -0.00001 0.00000 -0.00067 -0.00067 -3.13908 D44 0.00307 -0.00001 0.00000 -0.00040 -0.00040 0.00267 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001792 0.001800 YES RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-5.169253D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5079 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5553 -DE/DX = 0.0 ! ! R3 R(1,16) 1.4928 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.397 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3946 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0842 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3926 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0829 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3908 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0831 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3912 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0829 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0835 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0834 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0835 -DE/DX = 0.0 ! ! R18 R(16,17) 1.2843 -DE/DX = 0.0 ! ! R19 R(16,18) 1.2663 -DE/DX = 0.0 ! ! R20 R(18,19) 0.9792 -DE/DX = 0.0 ! ! A1 A(2,1,13) 121.4401 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.5302 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.666 -DE/DX = 0.0 ! ! A4 A(13,1,16) 81.9056 -DE/DX = 0.0 ! ! A5 A(13,1,20) 111.2838 -DE/DX = 0.0 ! ! A6 A(16,1,20) 108.918 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.3671 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.0987 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.5339 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.1259 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.8312 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.0428 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1555 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.6435 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.2011 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8872 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0113 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.1015 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0709 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.2411 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.688 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.2263 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.9103 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.8631 -DE/DX = 0.0 ! ! A25 A(1,13,14) 117.4525 -DE/DX = 0.0 ! ! A26 A(1,13,15) 116.9976 -DE/DX = 0.0 ! ! A27 A(14,13,15) 114.0033 -DE/DX = 0.0 ! ! A28 A(1,16,17) 100.2854 -DE/DX = 0.0 ! ! A29 A(1,16,18) 133.1777 -DE/DX = 0.0 ! ! A30 A(17,16,18) 126.5369 -DE/DX = 0.0 ! ! A31 A(16,18,19) 113.8497 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -48.9967 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 130.8156 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 50.0156 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -130.1721 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 177.7434 -DE/DX = 0.0 ! ! D6 D(20,1,2,7) -2.4443 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -128.4641 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) 12.7188 -DE/DX = 0.0 ! ! D9 D(16,1,13,14) 111.7632 -DE/DX = 0.0 ! ! D10 D(16,1,13,15) -107.0539 -DE/DX = 0.0 ! ! D11 D(20,1,13,14) 4.5431 -DE/DX = 0.0 ! ! D12 D(20,1,13,15) 145.7259 -DE/DX = 0.0 ! ! D13 D(2,1,16,17) -124.0154 -DE/DX = 0.0 ! ! D14 D(2,1,16,18) 55.9795 -DE/DX = 0.0 ! ! D15 D(13,1,16,17) -2.3505 -DE/DX = 0.0 ! ! D16 D(13,1,16,18) 177.6444 -DE/DX = 0.0 ! ! D17 D(20,1,16,17) 107.4553 -DE/DX = 0.0 ! ! D18 D(20,1,16,18) -72.5498 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 179.715 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) -0.2715 -DE/DX = 0.0 ! ! D21 D(7,2,3,4) -0.0965 -DE/DX = 0.0 ! ! D22 D(7,2,3,12) 179.917 -DE/DX = 0.0 ! ! D23 D(1,2,7,6) -179.623 -DE/DX = 0.0 ! ! D24 D(1,2,7,8) 0.1779 -DE/DX = 0.0 ! ! D25 D(3,2,7,6) 0.1928 -DE/DX = 0.0 ! ! D26 D(3,2,7,8) 179.9937 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) -0.0182 -DE/DX = 0.0 ! ! D28 D(2,3,4,11) 179.9265 -DE/DX = 0.0 ! ! D29 D(12,3,4,5) 179.9686 -DE/DX = 0.0 ! ! D30 D(12,3,4,11) -0.0868 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 0.0374 -DE/DX = 0.0 ! ! D32 D(3,4,5,10) -179.9447 -DE/DX = 0.0 ! ! D33 D(11,4,5,6) -179.907 -DE/DX = 0.0 ! ! D34 D(11,4,5,10) 0.111 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) 0.0589 -DE/DX = 0.0 ! ! D36 D(4,5,6,9) -179.9046 -DE/DX = 0.0 ! ! D37 D(10,5,6,7) -179.9591 -DE/DX = 0.0 ! ! D38 D(10,5,6,9) 0.0775 -DE/DX = 0.0 ! ! D39 D(5,6,7,2) -0.1747 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) -179.9756 -DE/DX = 0.0 ! ! D41 D(9,6,7,2) 179.789 -DE/DX = 0.0 ! ! D42 D(9,6,7,8) -0.0119 -DE/DX = 0.0 ! ! D43 D(1,16,18,19) -179.8178 -DE/DX = 0.0 ! ! D44 D(17,16,18,19) 0.1759 -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 0.304126D+01 0.773012D+01 0.257849D+02 x 0.652451D+00 0.165836D+01 0.553171D+01 y -0.390936D+00 -0.993660D+00 -0.331449D+01 z -0.294461D+01 -0.748446D+01 -0.249655D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.137608D+03 0.203915D+02 0.226886D+02 aniso 0.541513D+02 0.802440D+01 0.892835D+01 xx 0.140867D+03 0.208743D+02 0.232258D+02 yx -0.112120D+01 -0.166144D+00 -0.184860D+00 yy 0.106573D+03 0.157925D+02 0.175715D+02 zx -0.100722D+02 -0.149255D+01 -0.166069D+01 zy 0.143047D+01 0.211974D+00 0.235853D+00 zz 0.165386D+03 0.245076D+02 0.272684D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01668827 0.00345788 -0.00670502 6 0.62368248 0.36882554 -2.76677098 6 3.11857145 0.51115915 -3.61793397 6 3.62233103 0.83739108 -6.17407178 6 1.64298668 1.02314839 -7.89841383 6 -0.84341981 0.88306923 -7.05817527 6 -1.35298019 0.56026967 -4.49935706 1 -3.29231851 0.45122038 -3.85186993 1 -2.39081548 1.02329926 -8.38993953 1 2.04075016 1.27570146 -9.89016000 1 5.56173318 0.94804390 -6.81736168 1 4.68543520 0.36968471 -2.30554809 6 1.32162306 -2.09445433 1.58535578 1 0.11482259 -3.35427000 2.65693057 1 2.95440126 -3.01022630 0.75620352 6 1.23746969 1.66649868 1.91744144 8 2.26840709 -0.00506972 3.34344613 8 1.32985512 4.03989243 2.20812003 1 2.30619649 4.57523605 3.68604312 1 -2.02382465 0.01444285 0.29772270 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.304126D+01 0.773012D+01 0.257849D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.304126D+01 0.773012D+01 0.257849D+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 0.137608D+03 0.203915D+02 0.226886D+02 aniso 0.541513D+02 0.802440D+01 0.892835D+01 xx 0.137746D+03 0.204119D+02 0.227113D+02 yx 0.702715D+00 0.104132D+00 0.115862D+00 yy 0.107192D+03 0.158842D+02 0.176735D+02 zx 0.410795D+01 0.608735D+00 0.677309D+00 zy -0.625103D+01 -0.926307D+00 -0.103066D+01 zz 0.167888D+03 0.248784D+02 0.276809D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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) C2-protonated atropic acid B3LYP/6-311+G( 2d,p)\\1,1\C,0.0078377164,-0.0012346447,0.0055651521\C,0.0054862496,-0 .0007085108,1.5134768454\C,1.19716818,0.0010003628,2.2424955891\C,1.16 49060308,0.007425238,3.6315406242\C,-0.0551599709,0.0125705503,4.30295 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IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 2 hours 58 minutes 19.0 seconds. Elapsed time: 0 days 0 hours 14 minutes 53.3 seconds. File lengths (MBytes): RWF= 260 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 6 19:41:52 2021.