Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90767/Gau-13477.inp" -scrdir="/home/scan-user-1/run/90767/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13478. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 19-Mar-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6734412.cx1b/rwf ---------------------------------------------------------------------- # B3LYP/6-31G(d,p) opt freq(vcd) scrf(cpcm,solvent=chloroform) Empiric alDispersion=GD3 integral=grid=ultrafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-5,75=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-5,75=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- rr methyl styrene jq411 VCD --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.52077 1.13792 -0.0782 C 3.04819 -0.13999 -0.27801 C 2.20586 -1.25407 -0.21921 C 0.84364 -1.0916 0.03141 C 0.30836 0.18865 0.22583 C 1.15812 1.30079 0.17699 C -1.15142 0.37997 0.46056 C -2.17838 -0.22255 -0.41592 O -1.91047 -0.77068 0.88817 C -3.53375 0.40095 -0.62014 H 3.17027 2.0076 -0.11519 H 4.10902 -0.26779 -0.47187 H 2.61221 -2.25086 -0.36445 H 0.18422 -1.95131 0.09635 H 0.75126 2.29584 0.33887 H -1.42209 1.30647 0.97073 H -1.81102 -0.84703 -1.23336 H -3.53614 1.01848 -1.5243 H -4.2988 -0.37376 -0.73661 H -3.80349 1.02738 0.23466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 estimate D2E/DX2 ! ! R2 R(1,6) 1.3959 estimate D2E/DX2 ! ! R3 R(1,11) 1.0861 estimate D2E/DX2 ! ! R4 R(2,3) 1.3979 estimate D2E/DX2 ! ! R5 R(2,12) 1.0859 estimate D2E/DX2 ! ! R6 R(3,4) 1.3946 estimate D2E/DX2 ! ! R7 R(3,13) 1.0862 estimate D2E/DX2 ! ! R8 R(4,5) 1.4012 estimate D2E/DX2 ! ! R9 R(4,14) 1.0854 estimate D2E/DX2 ! ! R10 R(5,6) 1.4005 estimate D2E/DX2 ! ! R11 R(5,7) 1.4909 estimate D2E/DX2 ! ! R12 R(6,15) 1.0871 estimate D2E/DX2 ! ! R13 R(7,8) 1.4785 estimate D2E/DX2 ! ! R14 R(7,9) 1.4433 estimate D2E/DX2 ! ! R15 R(7,16) 1.0918 estimate D2E/DX2 ! ! R16 R(8,9) 1.4397 estimate D2E/DX2 ! ! R17 R(8,10) 1.5058 estimate D2E/DX2 ! ! R18 R(8,17) 1.0923 estimate D2E/DX2 ! ! R19 R(10,18) 1.0949 estimate D2E/DX2 ! ! R20 R(10,19) 1.095 estimate D2E/DX2 ! ! R21 R(10,20) 1.0936 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.099 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.126 estimate D2E/DX2 ! ! A3 A(6,1,11) 119.774 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.7075 estimate D2E/DX2 ! ! A5 A(1,2,12) 120.1362 estimate D2E/DX2 ! ! A6 A(3,2,12) 120.1552 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.2184 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.0211 estimate D2E/DX2 ! ! A9 A(4,3,13) 119.7599 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.3002 estimate D2E/DX2 ! ! A11 A(3,4,14) 120.7904 estimate D2E/DX2 ! ! A12 A(5,4,14) 118.901 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.2706 estimate D2E/DX2 ! ! A14 A(4,5,7) 120.8739 estimate D2E/DX2 ! ! A15 A(6,5,7) 119.8479 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.4003 estimate D2E/DX2 ! ! A17 A(1,6,15) 119.9581 estimate D2E/DX2 ! ! A18 A(5,6,15) 119.6416 estimate D2E/DX2 ! ! A19 A(5,7,8) 122.3093 estimate D2E/DX2 ! ! A20 A(5,7,9) 117.3421 estimate D2E/DX2 ! ! A21 A(5,7,16) 115.1655 estimate D2E/DX2 ! ! A22 A(8,7,16) 116.7853 estimate D2E/DX2 ! ! A23 A(9,7,16) 114.0629 estimate D2E/DX2 ! ! A24 A(7,8,10) 122.4706 estimate D2E/DX2 ! ! A25 A(7,8,17) 116.2971 estimate D2E/DX2 ! ! A26 A(9,8,10) 116.6137 estimate D2E/DX2 ! ! A27 A(9,8,17) 113.429 estimate D2E/DX2 ! ! A28 A(10,8,17) 115.9726 estimate D2E/DX2 ! ! A29 A(8,10,18) 110.3334 estimate D2E/DX2 ! ! A30 A(8,10,19) 110.508 estimate D2E/DX2 ! ! A31 A(8,10,20) 110.6829 estimate D2E/DX2 ! ! A32 A(18,10,19) 108.0393 estimate D2E/DX2 ! ! A33 A(18,10,20) 108.7763 estimate D2E/DX2 ! ! A34 A(19,10,20) 108.4266 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0966 estimate D2E/DX2 ! ! D2 D(6,1,2,12) -179.7071 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 179.5526 estimate D2E/DX2 ! ! D4 D(11,1,2,12) -0.0579 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.4355 estimate D2E/DX2 ! ! D6 D(2,1,6,15) 179.5837 estimate D2E/DX2 ! ! D7 D(11,1,6,5) 179.9141 estimate D2E/DX2 ! ! D8 D(11,1,6,15) -0.0667 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.3047 estimate D2E/DX2 ! ! D10 D(1,2,3,13) -179.4193 estimate D2E/DX2 ! ! D11 D(12,2,3,4) 179.9151 estimate D2E/DX2 ! ! D12 D(12,2,3,13) 0.1911 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0178 estimate D2E/DX2 ! ! D14 D(2,3,4,14) -178.9189 estimate D2E/DX2 ! ! D15 D(13,3,4,5) 179.7425 estimate D2E/DX2 ! ! D16 D(13,3,4,14) 0.8058 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.5433 estimate D2E/DX2 ! ! D18 D(3,4,5,7) 178.4521 estimate D2E/DX2 ! ! D19 D(14,4,5,6) 178.4134 estimate D2E/DX2 ! ! D20 D(14,4,5,7) -2.5912 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.7522 estimate D2E/DX2 ! ! D22 D(4,5,6,15) -179.2669 estimate D2E/DX2 ! ! D23 D(7,5,6,1) -178.2537 estimate D2E/DX2 ! ! D24 D(7,5,6,15) 1.7272 estimate D2E/DX2 ! ! D25 D(4,5,7,8) -50.2842 estimate D2E/DX2 ! ! D26 D(4,5,7,9) 18.7129 estimate D2E/DX2 ! ! D27 D(4,5,7,16) 157.3114 estimate D2E/DX2 ! ! D28 D(6,5,7,8) 128.7054 estimate D2E/DX2 ! ! D29 D(6,5,7,9) -162.2974 estimate D2E/DX2 ! ! D30 D(6,5,7,16) -23.6989 estimate D2E/DX2 ! ! D31 D(5,7,8,10) -151.4192 estimate D2E/DX2 ! ! D32 D(5,7,8,17) 1.8945 estimate D2E/DX2 ! ! D33 D(16,7,8,10) 0.569 estimate D2E/DX2 ! ! D34 D(16,7,8,17) 153.8827 estimate D2E/DX2 ! ! D35 D(7,8,10,18) 95.4156 estimate D2E/DX2 ! ! D36 D(7,8,10,19) -145.1645 estimate D2E/DX2 ! ! D37 D(7,8,10,20) -25.0362 estimate D2E/DX2 ! ! D38 D(9,8,10,18) 164.3942 estimate D2E/DX2 ! ! D39 D(9,8,10,19) -76.186 estimate D2E/DX2 ! ! D40 D(9,8,10,20) 43.9424 estimate D2E/DX2 ! ! D41 D(17,8,10,18) -57.978 estimate D2E/DX2 ! ! D42 D(17,8,10,19) 61.4419 estimate D2E/DX2 ! ! D43 D(17,8,10,20) -178.4298 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 108 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.520770 1.137918 -0.078202 2 6 0 3.048190 -0.139986 -0.278012 3 6 0 2.205859 -1.254067 -0.219209 4 6 0 0.843639 -1.091600 0.031413 5 6 0 0.308357 0.188648 0.225828 6 6 0 1.158119 1.300793 0.176987 7 6 0 -1.151417 0.379966 0.460562 8 6 0 -2.178381 -0.222553 -0.415921 9 8 0 -1.910466 -0.770682 0.888171 10 6 0 -3.533754 0.400952 -0.620143 11 1 0 3.170268 2.007598 -0.115189 12 1 0 4.109021 -0.267791 -0.471869 13 1 0 2.612209 -2.250855 -0.364446 14 1 0 0.184223 -1.951311 0.096345 15 1 0 0.751256 2.295838 0.338867 16 1 0 -1.422094 1.306474 0.970729 17 1 0 -1.811023 -0.847028 -1.233360 18 1 0 -3.536139 1.018475 -1.524299 19 1 0 -4.298795 -0.373759 -0.736609 20 1 0 -3.803489 1.027383 0.234659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396830 0.000000 3 C 2.416742 1.397911 0.000000 4 C 2.792048 2.421024 1.394579 0.000000 5 C 2.426586 2.805092 2.424871 1.401199 0.000000 6 C 1.395875 2.419760 2.789631 2.417361 1.400481 7 C 3.788102 4.295642 3.795188 2.515934 1.490853 8 C 4.903770 5.229042 4.508245 3.176154 2.600922 9 O 4.920618 5.132838 4.289998 2.902088 2.506429 10 C 6.123241 6.612991 5.986902 4.670525 3.939868 11 H 1.086075 2.157205 3.402846 3.878108 3.408138 12 H 2.157205 1.085945 2.158380 3.405095 3.891036 13 H 3.402070 2.157155 1.086186 2.151375 3.406954 14 H 3.877274 3.409303 2.161651 1.085426 2.147464 15 H 2.155436 3.404363 3.876744 3.402616 2.156197 16 H 4.083484 4.861588 4.597213 3.430251 2.190633 17 H 4.902941 5.002454 4.162874 2.950711 2.773739 18 H 6.228291 6.800636 6.311755 5.104421 4.304847 19 H 7.016063 7.364995 6.584312 5.248789 4.740088 20 H 6.332958 6.969296 6.443855 5.111477 4.196526 6 7 8 9 10 6 C 0.000000 7 C 2.502458 0.000000 8 C 3.715421 1.478481 0.000000 9 O 3.770014 1.443259 1.439750 0.000000 10 C 4.843429 2.616084 1.505822 2.506552 0.000000 11 H 2.152599 4.653777 5.802763 5.877026 6.912322 12 H 3.404305 5.381563 6.287814 6.191674 7.673409 13 H 3.875788 4.665484 5.202539 4.920828 6.698531 14 H 3.395756 2.711354 2.972023 2.531520 4.457561 15 H 1.087133 2.702876 3.936340 4.097566 4.782427 16 H 2.699548 1.091766 2.198338 2.135392 2.794629 17 H 3.926578 2.193163 1.092304 2.125232 2.213886 18 H 5.001013 3.167691 2.147594 3.415246 1.094915 19 H 5.780717 3.450697 2.149851 2.915746 1.095002 20 H 4.969470 2.739282 2.150946 2.691403 1.093553 11 12 13 14 15 11 H 0.000000 12 H 2.487142 0.000000 13 H 4.302090 2.486871 0.000000 14 H 4.963282 4.308265 2.489412 0.000000 15 H 2.478078 4.301636 4.962883 4.291692 0.000000 16 H 4.770805 5.928966 5.541920 3.736036 2.470130 17 H 5.849141 5.996858 4.721305 2.639804 4.349112 18 H 6.923861 7.823718 7.059459 5.028639 4.846112 19 H 7.864091 8.412650 7.171051 4.824928 5.812608 20 H 7.050993 8.048880 7.229589 4.979317 4.729222 16 17 18 19 20 16 H 0.000000 17 H 3.105937 0.000000 18 H 3.282879 2.557493 0.000000 19 H 3.743474 2.580650 1.772122 0.000000 20 H 2.508133 3.104580 1.779182 1.775356 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] 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 -2.520770 1.137918 0.078202 2 6 0 -3.048190 -0.139986 0.278012 3 6 0 -2.205859 -1.254067 0.219209 4 6 0 -0.843639 -1.091600 -0.031413 5 6 0 -0.308357 0.188648 -0.225828 6 6 0 -1.158119 1.300793 -0.176987 7 6 0 1.151417 0.379966 -0.460562 8 6 0 2.178381 -0.222553 0.415921 9 8 0 1.910466 -0.770682 -0.888171 10 6 0 3.533754 0.400952 0.620143 11 1 0 -3.170268 2.007598 0.115189 12 1 0 -4.109021 -0.267791 0.471869 13 1 0 -2.612209 -2.250855 0.364446 14 1 0 -0.184223 -1.951311 -0.096345 15 1 0 -0.751256 2.295838 -0.338867 16 1 0 1.422094 1.306474 -0.970729 17 1 0 1.811023 -0.847028 1.233360 18 1 0 3.536139 1.018475 1.524299 19 1 0 4.298795 -0.373759 0.736609 20 1 0 3.803489 1.027383 -0.234659 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6976277 0.7555085 0.6781154 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.1036112155 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. Nuclear repulsion after empirical dispersion term = 485.0901493266 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.520770 1.137918 0.078202 2 C 2 1.9255 1.100 -3.048190 -0.139986 0.278012 3 C 3 1.9255 1.100 -2.205859 -1.254067 0.219209 4 C 4 1.9255 1.100 -0.843639 -1.091600 -0.031413 5 C 5 1.9255 1.100 -0.308357 0.188648 -0.225828 6 C 6 1.9255 1.100 -1.158119 1.300793 -0.176987 7 C 7 1.9255 1.100 1.151417 0.379966 -0.460562 8 C 8 1.9255 1.100 2.178381 -0.222553 0.415921 9 O 9 1.7500 1.100 1.910466 -0.770682 -0.888171 10 C 10 1.9255 1.100 3.533754 0.400952 0.620143 11 H 11 1.4430 1.100 -3.170268 2.007598 0.115189 12 H 12 1.4430 1.100 -4.109021 -0.267791 0.471869 13 H 13 1.4430 1.100 -2.612209 -2.250855 0.364446 14 H 14 1.4430 1.100 -0.184223 -1.951311 -0.096345 15 H 15 1.4430 1.100 -0.751256 2.295838 -0.338867 16 H 16 1.4430 1.100 1.422094 1.306474 -0.970729 17 H 17 1.4430 1.100 1.811023 -0.847028 1.233360 18 H 18 1.4430 1.100 3.536139 1.018475 1.524299 19 H 19 1.4430 1.100 4.298795 -0.373759 0.736609 20 H 20 1.4430 1.100 3.803489 1.027383 -0.234659 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.65D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=208185907. 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= 8009868. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1596. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1574 950. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1596. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 1431 1054. Error on total polarization charges = 0.00701 SCF Done: E(RB3LYP) = -424.201020082 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0096 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16039 -10.24403 -10.24370 -10.19967 -10.19231 Alpha occ. eigenvalues -- -10.19178 -10.19157 -10.19045 -10.18916 -10.18393 Alpha occ. eigenvalues -- -1.06970 -0.85537 -0.76283 -0.74639 -0.74408 Alpha occ. eigenvalues -- -0.66320 -0.60924 -0.60146 -0.57685 -0.52502 Alpha occ. eigenvalues -- -0.48209 -0.47516 -0.44886 -0.43742 -0.42213 Alpha occ. eigenvalues -- -0.41863 -0.40565 -0.38114 -0.37332 -0.36637 Alpha occ. eigenvalues -- -0.34573 -0.34045 -0.31239 -0.27447 -0.25274 Alpha occ. eigenvalues -- -0.23941 Alpha virt. eigenvalues -- -0.00968 -0.00389 0.09994 0.11169 0.11227 Alpha virt. eigenvalues -- 0.11910 0.13157 0.15112 0.15644 0.16567 Alpha virt. eigenvalues -- 0.17231 0.17432 0.17830 0.19641 0.21637 Alpha virt. eigenvalues -- 0.24279 0.27305 0.29855 0.30373 0.32617 Alpha virt. eigenvalues -- 0.34949 0.36743 0.45078 0.50256 0.51443 Alpha virt. eigenvalues -- 0.52666 0.53752 0.54367 0.55608 0.56983 Alpha virt. eigenvalues -- 0.57966 0.59150 0.59551 0.59772 0.60134 Alpha virt. eigenvalues -- 0.61337 0.61877 0.62334 0.65398 0.65707 Alpha virt. eigenvalues -- 0.68624 0.71130 0.74357 0.76442 0.81382 Alpha virt. eigenvalues -- 0.81584 0.82106 0.82751 0.84077 0.85279 Alpha virt. eigenvalues -- 0.86914 0.87605 0.88877 0.89213 0.91492 Alpha virt. eigenvalues -- 0.93128 0.93564 0.95370 0.95987 0.98768 Alpha virt. eigenvalues -- 1.04550 1.06479 1.08816 1.09814 1.16080 Alpha virt. eigenvalues -- 1.16304 1.21195 1.25279 1.28382 1.30223 Alpha virt. eigenvalues -- 1.33940 1.38180 1.40200 1.40860 1.41522 Alpha virt. eigenvalues -- 1.43064 1.44743 1.45558 1.50501 1.54823 Alpha virt. eigenvalues -- 1.60077 1.64827 1.71250 1.73642 1.76505 Alpha virt. eigenvalues -- 1.79824 1.81925 1.85669 1.86860 1.88650 Alpha virt. eigenvalues -- 1.89272 1.92438 1.95496 1.96012 1.97271 Alpha virt. eigenvalues -- 1.99809 2.00573 2.03963 2.04602 2.05160 Alpha virt. eigenvalues -- 2.07317 2.07976 2.10012 2.14944 2.16292 Alpha virt. eigenvalues -- 2.18066 2.21889 2.26106 2.29659 2.30057 Alpha virt. eigenvalues -- 2.31368 2.34662 2.36665 2.38098 2.38968 Alpha virt. eigenvalues -- 2.41080 2.42956 2.44225 2.44849 2.46269 Alpha virt. eigenvalues -- 2.49959 2.50782 2.54855 2.57249 2.59837 Alpha virt. eigenvalues -- 2.62323 2.64362 2.65634 2.67854 2.68272 Alpha virt. eigenvalues -- 2.74369 2.74647 2.76166 2.80696 2.82249 Alpha virt. eigenvalues -- 2.86235 2.89882 2.90549 2.97197 3.00855 Alpha virt. eigenvalues -- 3.05071 3.05744 3.19433 3.19563 3.23929 Alpha virt. eigenvalues -- 3.25088 3.32511 3.38860 3.42307 3.43691 Alpha virt. eigenvalues -- 3.44606 3.48523 3.51239 3.89529 3.90336 Alpha virt. eigenvalues -- 4.13126 4.15726 4.16764 4.31708 4.38991 Alpha virt. eigenvalues -- 4.43708 4.53893 4.61162 4.84270 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.843560 0.545138 -0.030572 -0.042930 -0.014380 0.506882 2 C 0.545138 4.826609 0.540981 -0.040732 -0.033653 -0.042530 3 C -0.030572 0.540981 4.848791 0.506494 -0.022629 -0.043990 4 C -0.042930 -0.040732 0.506494 4.951643 0.526263 -0.051886 5 C -0.014380 -0.033653 -0.022629 0.526263 4.740839 0.508250 6 C 0.506882 -0.042530 -0.043990 -0.051886 0.508250 4.962723 7 C 0.005894 0.000392 0.006245 -0.045841 0.347998 -0.050752 8 C -0.000160 0.000018 -0.000011 -0.008143 -0.029540 0.001923 9 O -0.000063 -0.000003 0.000572 -0.002355 -0.026622 0.002112 10 C -0.000001 0.000000 0.000005 0.000326 0.000880 0.000072 11 H 0.369455 -0.040596 0.004507 0.000815 0.003228 -0.036249 12 H -0.040799 0.372275 -0.040941 0.004608 0.000625 0.004753 13 H 0.004396 -0.040937 0.370491 -0.038017 0.003542 0.000944 14 H 0.000129 0.004596 -0.040936 0.363851 -0.040907 0.006939 15 H -0.042489 0.004717 0.000323 0.005826 -0.047822 0.371926 16 H 0.000005 0.000005 -0.000118 0.005847 -0.047139 -0.005294 17 H 0.000003 -0.000004 -0.000334 0.004161 0.000114 -0.000328 18 H 0.000000 0.000000 0.000000 -0.000010 0.000189 -0.000011 19 H 0.000000 0.000000 0.000000 -0.000006 -0.000123 0.000000 20 H 0.000000 0.000000 0.000000 -0.000003 0.000316 -0.000009 7 8 9 10 11 12 1 C 0.005894 -0.000160 -0.000063 -0.000001 0.369455 -0.040799 2 C 0.000392 0.000018 -0.000003 0.000000 -0.040596 0.372275 3 C 0.006245 -0.000011 0.000572 0.000005 0.004507 -0.040941 4 C -0.045841 -0.008143 -0.002355 0.000326 0.000815 0.004608 5 C 0.347998 -0.029540 -0.026622 0.000880 0.003228 0.000625 6 C -0.050752 0.001923 0.002112 0.000072 -0.036249 0.004753 7 C 4.961388 0.307109 0.114834 -0.026925 -0.000163 0.000006 8 C 0.307109 4.810059 0.153709 0.371214 0.000001 0.000000 9 O 0.114834 0.153709 8.331551 -0.031549 0.000000 0.000000 10 C -0.026925 0.371214 -0.031549 4.948690 0.000000 0.000000 11 H -0.000163 0.000001 0.000000 0.000000 0.610487 -0.005791 12 H 0.000006 0.000000 0.000000 0.000000 -0.005791 0.612977 13 H -0.000183 0.000002 0.000002 0.000000 -0.000182 -0.005806 14 H -0.016025 0.001454 0.014125 0.000073 0.000016 -0.000162 15 H -0.008285 0.000197 0.000029 0.000009 -0.005660 -0.000173 16 H 0.379436 -0.031262 -0.030159 -0.001397 -0.000004 0.000000 17 H -0.026934 0.378971 -0.033862 -0.051176 0.000000 0.000000 18 H -0.002645 -0.026552 0.003154 0.365813 0.000000 0.000000 19 H 0.003793 -0.027571 -0.002021 0.377403 0.000000 0.000000 20 H -0.004583 -0.032258 0.001007 0.381707 0.000000 0.000000 13 14 15 16 17 18 1 C 0.004396 0.000129 -0.042489 0.000005 0.000003 0.000000 2 C -0.040937 0.004596 0.004717 0.000005 -0.000004 0.000000 3 C 0.370491 -0.040936 0.000323 -0.000118 -0.000334 0.000000 4 C -0.038017 0.363851 0.005826 0.005847 0.004161 -0.000010 5 C 0.003542 -0.040907 -0.047822 -0.047139 0.000114 0.000189 6 C 0.000944 0.006939 0.371926 -0.005294 -0.000328 -0.000011 7 C -0.000183 -0.016025 -0.008285 0.379436 -0.026934 -0.002645 8 C 0.000002 0.001454 0.000197 -0.031262 0.378971 -0.026552 9 O 0.000002 0.014125 0.000029 -0.030159 -0.033862 0.003154 10 C 0.000000 0.000073 0.000009 -0.001397 -0.051176 0.365813 11 H -0.000182 0.000016 -0.005660 -0.000004 0.000000 0.000000 12 H -0.005806 -0.000162 -0.000173 0.000000 0.000000 0.000000 13 H 0.611185 -0.005252 0.000017 0.000002 0.000001 0.000000 14 H -0.005252 0.608274 -0.000150 0.000300 -0.000704 -0.000008 15 H 0.000017 -0.000150 0.619276 0.005754 -0.000010 -0.000004 16 H 0.000002 0.000300 0.005754 0.609633 0.002124 -0.000078 17 H 0.000001 -0.000704 -0.000010 0.002124 0.614635 0.001536 18 H 0.000000 -0.000008 -0.000004 -0.000078 0.001536 0.590952 19 H 0.000000 0.000008 0.000000 0.000062 -0.003224 -0.030501 20 H 0.000000 -0.000002 -0.000001 0.002559 0.004809 -0.025136 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C -0.000006 -0.000003 5 C -0.000123 0.000316 6 C 0.000000 -0.000009 7 C 0.003793 -0.004583 8 C -0.027571 -0.032258 9 O -0.002021 0.001007 10 C 0.377403 0.381707 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000008 -0.000002 15 H 0.000000 -0.000001 16 H 0.000062 0.002559 17 H -0.003224 0.004809 18 H -0.030501 -0.025136 19 H 0.587695 -0.030161 20 H -0.030161 0.581335 Mulliken charges: 1 1 C -0.104070 2 C -0.096275 3 C -0.098880 4 C -0.139912 5 C 0.130569 6 C -0.135475 7 C 0.055240 8 C 0.130838 9 O -0.494459 10 C -0.335146 11 H 0.100135 12 H 0.098429 13 H 0.099795 14 H 0.104380 15 H 0.096518 16 H 0.109723 17 H 0.110222 18 H 0.123301 19 H 0.124646 20 H 0.120419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003936 2 C 0.002154 3 C 0.000916 4 C -0.035532 5 C 0.130569 6 C -0.038957 7 C 0.164963 8 C 0.241061 9 O -0.494459 10 C 0.033221 Electronic spatial extent (au): = 1712.1959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1036 Y= 1.4913 Z= 1.6875 Tot= 2.2544 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.2805 YY= -54.5517 ZZ= -61.9041 XY= 2.7824 XZ= 2.9241 YZ= -2.9447 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9649 YY= 1.6937 ZZ= -5.6587 XY= 2.7824 XZ= 2.9241 YZ= -2.9447 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6466 YYY= -0.5921 ZZZ= -0.9735 XYY= -3.6730 XXY= 4.7194 XXZ= 13.1763 XZZ= 8.0437 YZZ= 1.0491 YYZ= 0.0025 XYZ= -3.3691 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1664.1863 YYYY= -336.4333 ZZZZ= -142.5803 XXXY= 0.2741 XXXZ= -0.5929 YYYX= -2.9508 YYYZ= -4.0315 ZZZX= 2.4023 ZZZY= 1.6413 XXYY= -339.0029 XXZZ= -338.4866 YYZZ= -87.2580 XXYZ= -10.7302 YYXZ= -1.9959 ZZXY= 4.2012 N-N= 4.850901493266D+02 E-N=-1.955226704878D+03 KE= 4.201517749813D+02 D1PCM: C-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 -0.000031487 0.000003599 0.000021937 2 6 0.000026308 -0.000022590 -0.000019902 3 6 0.000014861 0.000001853 -0.000025056 4 6 0.000011795 0.000023866 -0.000027094 5 6 -0.000000365 0.000015484 0.000029874 6 6 0.000018465 -0.000004609 0.000017890 7 6 -0.000098275 -0.000042030 -0.000015532 8 6 0.000014056 -0.000000671 -0.000043557 9 8 0.000017823 0.000005200 -0.000001280 10 6 0.000032956 -0.000005074 0.000019733 11 1 0.000000283 -0.000004673 0.000001431 12 1 -0.000003846 0.000003574 -0.000001328 13 1 -0.000012141 -0.000000372 0.000003856 14 1 -0.000010867 -0.000002625 0.000019070 15 1 0.000012370 0.000002935 -0.000005482 16 1 0.000000926 0.000022102 -0.000005545 17 1 0.000029262 -0.000011624 0.000037013 18 1 -0.000017960 -0.000000863 -0.000005157 19 1 -0.000003870 0.000007806 -0.000011002 20 1 -0.000000297 0.000008711 0.000010132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098275 RMS 0.000021333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071386 RMS 0.000018060 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00689 0.00887 0.01600 0.02085 0.02110 Eigenvalues --- 0.02117 0.02123 0.02129 0.02133 0.02137 Eigenvalues --- 0.02143 0.02330 0.02822 0.03808 0.05800 Eigenvalues --- 0.05856 0.13673 0.14815 0.15667 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18201 0.21366 0.22000 Eigenvalues --- 0.22000 0.23477 0.24996 0.30482 0.31683 Eigenvalues --- 0.31774 0.33356 0.34241 0.34251 0.34405 Eigenvalues --- 0.34548 0.34609 0.35146 0.35257 0.35270 Eigenvalues --- 0.35285 0.35347 0.38410 0.41766 0.41862 Eigenvalues --- 0.45639 0.45778 0.46144 0.46436 RFO step: Lambda=-4.21522151D-07 EMin= 6.88928340D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00136492 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63963 0.00002 0.00000 0.00005 0.00005 2.63967 R2 2.63782 0.00000 0.00000 -0.00001 -0.00001 2.63782 R3 2.05238 0.00000 0.00000 -0.00001 -0.00001 2.05237 R4 2.64167 -0.00001 0.00000 -0.00002 -0.00002 2.64165 R5 2.05214 0.00000 0.00000 -0.00001 -0.00001 2.05213 R6 2.63537 0.00000 0.00000 0.00001 0.00001 2.63538 R7 2.05259 0.00000 0.00000 -0.00001 -0.00001 2.05258 R8 2.64788 -0.00001 0.00000 -0.00002 -0.00002 2.64787 R9 2.05116 0.00001 0.00000 0.00003 0.00003 2.05118 R10 2.64653 0.00001 0.00000 0.00001 0.00001 2.64654 R11 2.81730 0.00002 0.00000 0.00006 0.00006 2.81737 R12 2.05438 0.00000 0.00000 -0.00001 -0.00001 2.05437 R13 2.79392 -0.00004 0.00000 -0.00011 -0.00011 2.79381 R14 2.72736 -0.00001 0.00000 -0.00005 -0.00005 2.72731 R15 2.06314 0.00002 0.00000 0.00005 0.00005 2.06319 R16 2.72073 0.00000 0.00000 0.00001 0.00001 2.72074 R17 2.84559 -0.00001 0.00000 -0.00002 -0.00002 2.84557 R18 2.06415 -0.00001 0.00000 -0.00003 -0.00003 2.06412 R19 2.06909 0.00000 0.00000 0.00001 0.00001 2.06910 R20 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R21 2.06652 0.00001 0.00000 0.00004 0.00004 2.06656 A1 2.09612 0.00002 0.00000 0.00011 0.00011 2.09623 A2 2.09659 -0.00001 0.00000 -0.00007 -0.00007 2.09652 A3 2.09045 -0.00001 0.00000 -0.00003 -0.00003 2.09042 A4 2.08929 -0.00002 0.00000 -0.00008 -0.00008 2.08921 A5 2.09677 0.00001 0.00000 0.00002 0.00002 2.09680 A6 2.09710 0.00001 0.00000 0.00006 0.00006 2.09716 A7 2.09821 -0.00001 0.00000 -0.00003 -0.00003 2.09817 A8 2.09476 0.00002 0.00000 0.00009 0.00009 2.09486 A9 2.09021 -0.00001 0.00000 -0.00006 -0.00006 2.09014 A10 2.09963 0.00003 0.00000 0.00012 0.00012 2.09976 A11 2.10819 0.00000 0.00000 0.00001 0.00001 2.10820 A12 2.07521 -0.00002 0.00000 -0.00013 -0.00013 2.07509 A13 2.08167 -0.00002 0.00000 -0.00008 -0.00008 2.08158 A14 2.10965 -0.00005 0.00000 -0.00021 -0.00021 2.10943 A15 2.09174 0.00007 0.00000 0.00028 0.00028 2.09202 A16 2.10138 -0.00001 0.00000 -0.00003 -0.00003 2.10135 A17 2.09366 -0.00001 0.00000 -0.00007 -0.00007 2.09359 A18 2.08814 0.00002 0.00000 0.00010 0.00010 2.08824 A19 2.13470 -0.00007 0.00000 -0.00037 -0.00037 2.13433 A20 2.04801 -0.00002 0.00000 0.00002 0.00002 2.04803 A21 2.01002 0.00002 0.00000 0.00010 0.00010 2.01012 A22 2.03829 0.00004 0.00000 0.00015 0.00015 2.03843 A23 1.99077 0.00001 0.00000 0.00008 0.00008 1.99085 A24 2.13752 -0.00002 0.00000 -0.00010 -0.00010 2.13741 A25 2.02977 -0.00002 0.00000 -0.00011 -0.00011 2.02966 A26 2.03529 -0.00001 0.00000 -0.00003 -0.00003 2.03526 A27 1.97971 -0.00002 0.00000 -0.00025 -0.00025 1.97946 A28 2.02410 0.00004 0.00000 0.00029 0.00029 2.02439 A29 1.92568 0.00002 0.00000 0.00013 0.00013 1.92581 A30 1.92873 0.00001 0.00000 0.00005 0.00005 1.92878 A31 1.93178 -0.00001 0.00000 -0.00004 -0.00004 1.93174 A32 1.88564 -0.00002 0.00000 -0.00014 -0.00014 1.88550 A33 1.89850 -0.00001 0.00000 -0.00002 -0.00002 1.89849 A34 1.89240 0.00000 0.00000 0.00001 0.00001 1.89241 D1 -0.00169 -0.00001 0.00000 -0.00043 -0.00043 -0.00212 D2 -3.13648 -0.00001 0.00000 -0.00029 -0.00029 -3.13677 D3 3.13378 0.00000 0.00000 -0.00002 -0.00002 3.13377 D4 -0.00101 0.00000 0.00000 0.00012 0.00012 -0.00089 D5 -0.00760 0.00001 0.00000 0.00033 0.00033 -0.00727 D6 3.13433 0.00001 0.00000 0.00063 0.00063 3.13496 D7 3.14009 0.00000 0.00000 -0.00008 -0.00008 3.14001 D8 -0.00116 0.00000 0.00000 0.00022 0.00022 -0.00095 D9 0.00532 0.00000 0.00000 0.00009 0.00009 0.00541 D10 -3.13146 0.00001 0.00000 0.00025 0.00025 -3.13120 D11 3.14011 0.00000 0.00000 -0.00005 -0.00005 3.14006 D12 0.00334 0.00000 0.00000 0.00012 0.00012 0.00345 D13 0.00031 0.00001 0.00000 0.00035 0.00035 0.00066 D14 -3.12272 0.00000 0.00000 0.00015 0.00015 -3.12257 D15 3.13710 0.00000 0.00000 0.00019 0.00019 3.13729 D16 0.01406 0.00000 0.00000 -0.00001 -0.00001 0.01405 D17 -0.00948 -0.00001 0.00000 -0.00044 -0.00044 -0.00993 D18 3.11458 -0.00002 0.00000 -0.00132 -0.00132 3.11325 D19 3.11390 -0.00001 0.00000 -0.00025 -0.00025 3.11365 D20 -0.04523 -0.00002 0.00000 -0.00113 -0.00113 -0.04636 D21 0.01313 0.00000 0.00000 0.00010 0.00010 0.01323 D22 -3.12880 0.00000 0.00000 -0.00020 -0.00020 -3.12899 D23 -3.11111 0.00002 0.00000 0.00098 0.00098 -3.11013 D24 0.03015 0.00001 0.00000 0.00068 0.00068 0.03083 D25 -0.87763 0.00002 0.00000 0.00204 0.00204 -0.87558 D26 0.32660 0.00001 0.00000 0.00199 0.00199 0.32859 D27 2.74560 0.00003 0.00000 0.00228 0.00228 2.74789 D28 2.24633 0.00001 0.00000 0.00116 0.00116 2.24749 D29 -2.83262 0.00000 0.00000 0.00110 0.00110 -2.83153 D30 -0.41362 0.00002 0.00000 0.00139 0.00139 -0.41223 D31 -2.64276 0.00001 0.00000 0.00022 0.00022 -2.64254 D32 0.03306 0.00002 0.00000 0.00047 0.00047 0.03353 D33 0.00993 0.00000 0.00000 -0.00003 -0.00003 0.00990 D34 2.68576 0.00001 0.00000 0.00021 0.00021 2.68597 D35 1.66532 0.00000 0.00000 0.00016 0.00016 1.66548 D36 -2.53360 0.00000 0.00000 0.00010 0.00010 -2.53350 D37 -0.43696 0.00000 0.00000 0.00012 0.00012 -0.43684 D38 2.86922 0.00000 0.00000 0.00011 0.00011 2.86933 D39 -1.32970 -0.00001 0.00000 0.00005 0.00005 -1.32964 D40 0.76694 -0.00001 0.00000 0.00007 0.00007 0.76701 D41 -1.01191 0.00000 0.00000 0.00001 0.00001 -1.01190 D42 1.07236 0.00000 0.00000 -0.00005 -0.00005 1.07231 D43 -3.11419 0.00000 0.00000 -0.00003 -0.00003 -3.11422 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003969 0.001800 NO RMS Displacement 0.001365 0.001200 NO Predicted change in Energy=-2.107613D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.520937 1.137803 -0.077549 2 6 0 3.047773 -0.140126 -0.278905 3 6 0 2.205030 -1.253894 -0.220369 4 6 0 0.843067 -1.091020 0.031403 5 6 0 0.308278 0.189268 0.226847 6 6 0 1.158481 1.301103 0.178388 7 6 0 -1.151588 0.380699 0.461125 8 6 0 -2.177898 -0.222973 -0.415231 9 8 0 -1.910647 -0.769566 0.889647 10 6 0 -3.533206 0.400181 -0.620859 11 1 0 3.170758 2.007245 -0.114304 12 1 0 4.108416 -0.268155 -0.473608 13 1 0 2.610790 -2.250778 -0.366546 14 1 0 0.183325 -1.950502 0.096283 15 1 0 0.752156 2.296267 0.340859 16 1 0 -1.422569 1.307788 0.970126 17 1 0 -1.809862 -0.848486 -1.231547 18 1 0 -3.535350 1.016609 -1.525769 19 1 0 -4.298172 -0.374684 -0.736773 20 1 0 -3.803365 1.027635 0.233085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396855 0.000000 3 C 2.416694 1.397899 0.000000 4 C 2.791911 2.420995 1.394583 0.000000 5 C 2.426569 2.805194 2.424951 1.401190 0.000000 6 C 1.395872 2.419851 2.789674 2.417300 1.400489 7 C 3.788248 4.295758 3.795157 2.515803 1.490886 8 C 4.903550 5.228105 4.506754 3.174779 2.600631 9 O 4.920617 5.132995 4.290164 2.902216 2.506451 10 C 6.123065 6.611970 5.985292 4.669143 3.939555 11 H 1.086070 2.157179 3.402780 3.877966 3.408110 12 H 2.157236 1.085939 2.158399 3.405091 3.891133 13 H 3.402069 2.157194 1.086179 2.151336 3.406978 14 H 3.877149 3.409295 2.161672 1.085440 2.147389 15 H 2.155386 3.404405 3.876785 3.402608 2.156263 16 H 4.083841 4.862149 4.597714 3.430538 2.190750 17 H 4.902334 5.000592 4.160072 2.948203 2.773151 18 H 6.228214 6.799280 6.309613 5.102687 4.304606 19 H 7.015871 7.363936 6.582653 5.247434 4.739830 20 H 6.332885 6.968779 6.442966 5.110646 4.196249 6 7 8 9 10 6 C 0.000000 7 C 2.502699 0.000000 8 C 3.715726 1.478423 0.000000 9 O 3.770028 1.443230 1.439755 0.000000 10 C 4.843798 2.615946 1.505810 2.506518 0.000000 11 H 2.152572 4.653971 5.802806 5.877013 6.912481 12 H 3.404377 5.381671 6.286747 6.191849 7.672206 13 H 3.875824 4.665319 5.200567 4.920915 6.696338 14 H 3.395675 2.711015 2.970081 2.531552 4.455627 15 H 1.087128 2.703351 3.937444 4.097685 4.783761 16 H 2.699762 1.091791 2.198401 2.135439 2.794597 17 H 3.926794 2.193025 1.092286 2.125053 2.214052 18 H 5.001713 3.167720 2.147680 3.415306 1.094920 19 H 5.781076 3.450587 2.149875 2.915724 1.095000 20 H 4.969677 2.739060 2.150924 2.691354 1.093574 11 12 13 14 15 11 H 0.000000 12 H 2.487116 0.000000 13 H 4.302086 2.486994 0.000000 14 H 4.963151 4.308295 2.489370 0.000000 15 H 2.477972 4.301639 4.962918 4.291671 0.000000 16 H 4.771151 5.929566 5.542388 3.736168 2.470323 17 H 5.848932 5.994770 4.717713 2.636355 4.350387 18 H 6.924268 7.822072 7.056532 5.026265 4.848147 19 H 7.864221 8.411380 7.168720 4.822965 5.813869 20 H 7.051149 8.048277 7.228342 4.978123 4.730096 16 17 18 19 20 16 H 0.000000 17 H 3.105943 0.000000 18 H 3.283005 2.557822 0.000000 19 H 3.743435 2.580886 1.772035 0.000000 20 H 2.507968 3.104679 1.779191 1.775375 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] 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 -2.521133 1.137254 0.078624 2 6 0 -3.047837 -0.140929 0.278711 3 6 0 -2.204957 -1.254541 0.219201 4 6 0 -0.842987 -1.091265 -0.032276 5 6 0 -0.308331 0.189271 -0.226448 6 6 0 -1.158670 1.300959 -0.177017 7 6 0 1.151537 0.381098 -0.460394 8 6 0 2.177830 -0.223286 0.415493 9 8 0 1.910777 -0.768669 -0.889932 10 6 0 3.533042 0.399833 0.621851 11 1 0 -3.171061 2.006583 0.116140 12 1 0 -4.108485 -0.269268 0.473184 13 1 0 -2.610613 -2.251611 0.364389 14 1 0 -0.183136 -1.950608 -0.097906 15 1 0 -0.752447 2.296325 -0.338500 16 1 0 1.422460 1.308703 -0.968485 17 1 0 1.809784 -0.849618 1.231176 18 1 0 3.535021 1.015400 1.527348 19 1 0 4.298088 -0.375051 0.737106 20 1 0 3.803214 1.028131 -0.231467 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6966056 0.7555804 0.6782824 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.1149951035 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. Nuclear repulsion after empirical dispersion term = 485.1015312829 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.521133 1.137254 0.078624 2 C 2 1.9255 1.100 -3.047837 -0.140929 0.278711 3 C 3 1.9255 1.100 -2.204957 -1.254541 0.219201 4 C 4 1.9255 1.100 -0.842987 -1.091265 -0.032276 5 C 5 1.9255 1.100 -0.308331 0.189271 -0.226448 6 C 6 1.9255 1.100 -1.158670 1.300959 -0.177017 7 C 7 1.9255 1.100 1.151537 0.381098 -0.460394 8 C 8 1.9255 1.100 2.177830 -0.223286 0.415493 9 O 9 1.7500 1.100 1.910777 -0.768669 -0.889932 10 C 10 1.9255 1.100 3.533042 0.399833 0.621851 11 H 11 1.4430 1.100 -3.171061 2.006583 0.116140 12 H 12 1.4430 1.100 -4.108485 -0.269268 0.473184 13 H 13 1.4430 1.100 -2.610613 -2.251611 0.364389 14 H 14 1.4430 1.100 -0.183136 -1.950608 -0.097906 15 H 15 1.4430 1.100 -0.752447 2.296325 -0.338500 16 H 16 1.4430 1.100 1.422460 1.308703 -0.968485 17 H 17 1.4430 1.100 1.809784 -0.849618 1.231176 18 H 18 1.4430 1.100 3.535021 1.015400 1.527348 19 H 19 1.4430 1.100 4.298088 -0.375051 0.737106 20 H 20 1.4430 1.100 3.803214 1.028131 -0.231467 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.65D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000478 0.000020 -0.000072 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=208189345. 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= 8019675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 1612. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1425 398. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 1612. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1315 866. Error on total polarization charges = 0.00701 SCF Done: E(RB3LYP) = -424.201020328 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0096 D1PCM: C-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 -0.000007461 -0.000003938 -0.000008398 2 6 0.000006042 0.000001535 0.000005759 3 6 -0.000002229 -0.000006329 0.000006599 4 6 0.000010220 -0.000000381 -0.000030466 5 6 -0.000000575 0.000016788 0.000003544 6 6 -0.000000693 -0.000010154 0.000014688 7 6 -0.000022654 0.000004220 0.000003681 8 6 -0.000016390 0.000001379 -0.000029503 9 8 0.000011526 -0.000004655 0.000019033 10 6 0.000009224 -0.000005424 0.000010717 11 1 0.000001943 0.000000599 0.000005618 12 1 -0.000001785 0.000003568 -0.000002083 13 1 -0.000004661 -0.000001638 -0.000001466 14 1 0.000002624 -0.000006188 0.000009704 15 1 0.000004473 0.000000705 0.000004475 16 1 0.000004772 0.000005007 -0.000013415 17 1 0.000011006 0.000003600 0.000006915 18 1 -0.000003170 0.000000419 -0.000001073 19 1 -0.000004124 0.000001867 -0.000003472 20 1 0.000001911 -0.000000980 -0.000000856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030466 RMS 0.000009221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015503 RMS 0.000005251 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.46D-07 DEPred=-2.11D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 4.97D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00571 0.00689 0.01667 0.02014 0.02108 Eigenvalues --- 0.02120 0.02123 0.02133 0.02136 0.02141 Eigenvalues --- 0.02274 0.02406 0.02815 0.03987 0.05800 Eigenvalues --- 0.05859 0.13530 0.14753 0.15425 0.15909 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16103 0.18293 0.21384 0.21903 Eigenvalues --- 0.22014 0.23386 0.25007 0.30546 0.31580 Eigenvalues --- 0.31805 0.33317 0.34244 0.34251 0.34427 Eigenvalues --- 0.34537 0.34675 0.35146 0.35258 0.35278 Eigenvalues --- 0.35284 0.35338 0.38595 0.41773 0.41944 Eigenvalues --- 0.45716 0.45780 0.46257 0.46533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.33085365D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36239 -0.36239 Iteration 1 RMS(Cart)= 0.00098430 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63967 0.00000 0.00002 -0.00001 0.00001 2.63968 R2 2.63782 0.00000 0.00000 0.00000 -0.00001 2.63781 R3 2.05237 0.00000 0.00000 0.00001 0.00000 2.05238 R4 2.64165 0.00000 -0.00001 0.00001 0.00000 2.64165 R5 2.05213 0.00000 0.00000 0.00000 -0.00001 2.05212 R6 2.63538 -0.00001 0.00000 -0.00002 -0.00002 2.63536 R7 2.05258 0.00000 0.00000 0.00000 0.00000 2.05258 R8 2.64787 0.00001 -0.00001 0.00005 0.00004 2.64791 R9 2.05118 0.00000 0.00001 0.00001 0.00002 2.05120 R10 2.64654 -0.00001 0.00001 -0.00003 -0.00002 2.64652 R11 2.81737 0.00001 0.00002 0.00002 0.00004 2.81741 R12 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 R13 2.79381 0.00000 -0.00004 0.00003 -0.00001 2.79380 R14 2.72731 0.00000 -0.00002 -0.00001 -0.00003 2.72727 R15 2.06319 0.00000 0.00002 -0.00002 0.00000 2.06318 R16 2.72074 0.00002 0.00000 0.00006 0.00006 2.72081 R17 2.84557 -0.00001 -0.00001 -0.00002 -0.00003 2.84554 R18 2.06412 0.00000 -0.00001 -0.00001 -0.00002 2.06410 R19 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 R20 2.06925 0.00000 0.00000 0.00001 0.00001 2.06926 R21 2.06656 0.00000 0.00001 -0.00001 0.00000 2.06656 A1 2.09623 0.00001 0.00004 0.00002 0.00005 2.09628 A2 2.09652 0.00000 -0.00003 -0.00001 -0.00003 2.09649 A3 2.09042 0.00000 -0.00001 -0.00001 -0.00002 2.09040 A4 2.08921 0.00000 -0.00003 0.00000 -0.00003 2.08917 A5 2.09680 0.00000 0.00001 -0.00002 -0.00001 2.09678 A6 2.09716 0.00000 0.00002 0.00002 0.00005 2.09721 A7 2.09817 0.00000 -0.00001 -0.00002 -0.00003 2.09815 A8 2.09486 0.00001 0.00003 0.00004 0.00007 2.09493 A9 2.09014 0.00000 -0.00002 -0.00002 -0.00004 2.09010 A10 2.09976 0.00001 0.00004 0.00002 0.00007 2.09982 A11 2.10820 -0.00001 0.00000 -0.00006 -0.00006 2.10814 A12 2.07509 0.00000 -0.00005 0.00003 -0.00002 2.07507 A13 2.08158 -0.00001 -0.00003 -0.00002 -0.00005 2.08153 A14 2.10943 -0.00001 -0.00008 0.00001 -0.00007 2.10936 A15 2.09202 0.00001 0.00010 0.00002 0.00012 2.09215 A16 2.10135 0.00000 -0.00001 0.00000 -0.00001 2.10134 A17 2.09359 0.00000 -0.00003 -0.00002 -0.00005 2.09355 A18 2.08824 0.00000 0.00004 0.00002 0.00006 2.08830 A19 2.13433 -0.00001 -0.00014 0.00002 -0.00011 2.13421 A20 2.04803 -0.00001 0.00001 -0.00010 -0.00009 2.04794 A21 2.01012 0.00000 0.00004 -0.00001 0.00003 2.01014 A22 2.03843 0.00001 0.00005 0.00000 0.00005 2.03848 A23 1.99085 0.00000 0.00003 0.00008 0.00011 1.99096 A24 2.13741 0.00000 -0.00004 0.00003 0.00000 2.13741 A25 2.02966 -0.00001 -0.00004 -0.00010 -0.00014 2.02952 A26 2.03526 0.00000 -0.00001 -0.00006 -0.00008 2.03518 A27 1.97946 -0.00001 -0.00009 0.00004 -0.00005 1.97941 A28 2.02439 0.00001 0.00010 0.00007 0.00017 2.02456 A29 1.92581 0.00000 0.00005 0.00001 0.00006 1.92587 A30 1.92878 0.00001 0.00002 0.00005 0.00007 1.92884 A31 1.93174 0.00000 -0.00001 -0.00003 -0.00004 1.93170 A32 1.88550 0.00000 -0.00005 -0.00002 -0.00007 1.88544 A33 1.89849 0.00000 -0.00001 -0.00001 -0.00001 1.89847 A34 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 D1 -0.00212 0.00000 -0.00016 0.00009 -0.00006 -0.00218 D2 -3.13677 0.00000 -0.00011 0.00006 -0.00005 -3.13682 D3 3.13377 0.00000 -0.00001 -0.00019 -0.00020 3.13357 D4 -0.00089 0.00000 0.00004 -0.00023 -0.00019 -0.00108 D5 -0.00727 0.00000 0.00012 -0.00020 -0.00008 -0.00735 D6 3.13496 0.00000 0.00023 -0.00030 -0.00007 3.13489 D7 3.14001 0.00000 -0.00003 0.00008 0.00006 3.14007 D8 -0.00095 0.00000 0.00008 -0.00001 0.00007 -0.00088 D9 0.00541 0.00000 0.00003 0.00008 0.00011 0.00552 D10 -3.13120 0.00000 0.00009 0.00000 0.00009 -3.13111 D11 3.14006 0.00000 -0.00002 0.00012 0.00010 3.14017 D12 0.00345 0.00000 0.00004 0.00004 0.00008 0.00353 D13 0.00066 0.00000 0.00013 -0.00015 -0.00003 0.00063 D14 -3.12257 0.00000 0.00005 0.00025 0.00030 -3.12227 D15 3.13729 0.00000 0.00007 -0.00007 0.00000 3.13728 D16 0.01405 0.00001 0.00000 0.00033 0.00032 0.01438 D17 -0.00993 0.00000 -0.00016 0.00005 -0.00011 -0.01004 D18 3.11325 0.00000 -0.00048 0.00029 -0.00019 3.11306 D19 3.11365 -0.00001 -0.00009 -0.00034 -0.00043 3.11322 D20 -0.04636 0.00000 -0.00041 -0.00010 -0.00051 -0.04687 D21 0.01323 0.00000 0.00004 0.00013 0.00017 0.01340 D22 -3.12899 0.00000 -0.00007 0.00023 0.00016 -3.12884 D23 -3.11013 0.00000 0.00036 -0.00011 0.00024 -3.10989 D24 0.03083 0.00000 0.00025 -0.00001 0.00024 0.03106 D25 -0.87558 0.00001 0.00074 0.00099 0.00174 -0.87385 D26 0.32859 0.00001 0.00072 0.00098 0.00170 0.33029 D27 2.74789 0.00001 0.00083 0.00097 0.00180 2.74969 D28 2.24749 0.00001 0.00042 0.00124 0.00166 2.24914 D29 -2.83153 0.00001 0.00040 0.00122 0.00162 -2.82991 D30 -0.41223 0.00001 0.00050 0.00122 0.00172 -0.41051 D31 -2.64254 -0.00001 0.00008 -0.00024 -0.00016 -2.64270 D32 0.03353 0.00000 0.00017 -0.00022 -0.00005 0.03349 D33 0.00990 -0.00001 -0.00001 -0.00022 -0.00023 0.00967 D34 2.68597 0.00000 0.00008 -0.00020 -0.00012 2.68585 D35 1.66548 0.00000 0.00006 -0.00001 0.00005 1.66553 D36 -2.53350 0.00000 0.00004 0.00001 0.00004 -2.53345 D37 -0.43684 0.00000 0.00004 0.00001 0.00006 -0.43679 D38 2.86933 0.00000 0.00004 -0.00006 -0.00002 2.86931 D39 -1.32964 0.00000 0.00002 -0.00004 -0.00002 -1.32967 D40 0.76701 0.00000 0.00003 -0.00004 -0.00001 0.76700 D41 -1.01190 0.00000 0.00000 0.00001 0.00002 -1.01188 D42 1.07231 0.00000 -0.00002 0.00003 0.00001 1.07233 D43 -3.11422 0.00000 -0.00001 0.00003 0.00002 -3.11419 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003051 0.001800 NO RMS Displacement 0.000984 0.001200 YES Predicted change in Energy=-6.126706D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.521266 1.137691 -0.076945 2 6 0 3.047700 -0.140284 -0.279085 3 6 0 2.204587 -1.253804 -0.221121 4 6 0 0.842690 -1.090569 0.030719 5 6 0 0.308271 0.189793 0.226848 6 6 0 1.158879 1.301336 0.179125 7 6 0 -1.151616 0.381454 0.460961 8 6 0 -2.177814 -0.223245 -0.414807 9 8 0 -1.910531 -0.768434 0.890689 10 6 0 -3.533214 0.399470 -0.621035 11 1 0 3.171410 2.006920 -0.113070 12 1 0 4.108288 -0.268507 -0.473934 13 1 0 2.609945 -2.250774 -0.367811 14 1 0 0.182728 -1.949910 0.095428 15 1 0 0.752982 2.296565 0.342257 16 1 0 -1.422632 1.309108 0.968911 17 1 0 -1.809531 -0.849539 -1.230398 18 1 0 -3.535537 1.014994 -1.526562 19 1 0 -4.298105 -0.375591 -0.736162 20 1 0 -3.803414 1.027741 0.232296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396858 0.000000 3 C 2.416676 1.397901 0.000000 4 C 2.791837 2.420969 1.394573 0.000000 5 C 2.426551 2.805243 2.425008 1.401212 0.000000 6 C 1.395869 2.419890 2.789703 2.417273 1.400479 7 C 3.788311 4.295827 3.795182 2.515793 1.490910 8 C 4.903841 5.227934 4.506108 3.173986 2.600565 9 O 4.920411 5.132932 4.290210 2.902334 2.506385 10 C 6.123539 6.611860 5.984614 4.668354 3.939527 11 H 1.086072 2.157163 3.402756 3.877893 3.408088 12 H 2.157227 1.085935 2.158425 3.405083 3.891177 13 H 3.402082 2.157237 1.086178 2.151300 3.407006 14 H 3.877080 3.409262 2.161638 1.085451 2.147408 15 H 2.155353 3.404413 3.876812 3.402613 2.156287 16 H 4.083813 4.862313 4.597979 3.430792 2.190787 17 H 4.902585 5.000073 4.158752 2.946657 2.772879 18 H 6.229069 6.799255 6.308775 5.101704 4.304679 19 H 7.016297 7.363772 6.581910 5.246625 4.739805 20 H 6.333191 6.968756 6.442602 5.110201 4.196206 6 7 8 9 10 6 C 0.000000 7 C 2.502799 0.000000 8 C 3.716265 1.478416 0.000000 9 O 3.769820 1.443211 1.439788 0.000000 10 C 4.844518 2.615923 1.505793 2.506473 0.000000 11 H 2.152558 4.654053 5.803351 5.876754 6.913314 12 H 3.404395 5.381734 6.286542 6.191793 7.672052 13 H 3.875851 4.665279 5.199588 4.920960 6.695246 14 H 3.395656 2.710968 2.968816 2.531809 4.454339 15 H 1.087127 2.703559 3.938547 4.097474 4.785225 16 H 2.699633 1.091790 2.198428 2.135496 2.794625 17 H 3.927401 2.192918 1.092275 2.125038 2.214143 18 H 5.002889 3.167760 2.147708 3.415313 1.094922 19 H 5.781740 3.450597 2.149910 2.915730 1.095004 20 H 4.970115 2.738980 2.150880 2.691233 1.093575 11 12 13 14 15 11 H 0.000000 12 H 2.487073 0.000000 13 H 4.302104 2.487102 0.000000 14 H 4.963084 4.308284 2.489275 0.000000 15 H 2.477904 4.301609 4.962943 4.291697 0.000000 16 H 4.771042 5.929733 5.542676 3.736489 2.470033 17 H 5.849577 5.994198 4.715854 2.633957 4.351745 18 H 6.925678 7.821985 7.055132 5.024640 4.850392 19 H 7.865003 8.411164 7.167507 4.821607 5.815229 20 H 7.051684 8.048233 7.227722 4.977396 4.731042 16 17 18 19 20 16 H 0.000000 17 H 3.105867 0.000000 18 H 3.283026 2.557986 0.000000 19 H 3.743506 2.581066 1.771996 0.000000 20 H 2.507967 3.104710 1.779186 1.775379 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] 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 -2.521542 1.136735 0.078961 2 6 0 -3.047763 -0.141699 0.278732 3 6 0 -2.204433 -1.254955 0.218893 4 6 0 -0.842530 -1.091013 -0.032458 5 6 0 -0.308324 0.189799 -0.226213 6 6 0 -1.159149 1.301095 -0.176619 7 6 0 1.151560 0.382154 -0.459772 8 6 0 2.177746 -0.223922 0.415059 9 8 0 1.910753 -0.766818 -0.891452 10 6 0 3.532999 0.398677 0.622598 11 1 0 -3.171854 2.005776 0.116552 12 1 0 -4.108355 -0.270471 0.473199 13 1 0 -2.609624 -2.252263 0.363736 14 1 0 -0.182398 -1.950112 -0.098613 15 1 0 -0.753415 2.296691 -0.337907 16 1 0 1.422474 1.310769 -0.966018 17 1 0 1.809464 -0.851746 1.229471 18 1 0 3.535076 1.012577 1.529228 19 1 0 4.298020 -0.376445 0.736445 20 1 0 3.803204 1.028528 -0.229566 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6966928 0.7555591 0.6783293 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.1179358514 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. Nuclear repulsion after empirical dispersion term = 485.1044712142 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.521542 1.136735 0.078961 2 C 2 1.9255 1.100 -3.047763 -0.141699 0.278732 3 C 3 1.9255 1.100 -2.204433 -1.254955 0.218893 4 C 4 1.9255 1.100 -0.842530 -1.091013 -0.032458 5 C 5 1.9255 1.100 -0.308324 0.189799 -0.226213 6 C 6 1.9255 1.100 -1.159149 1.301095 -0.176619 7 C 7 1.9255 1.100 1.151560 0.382154 -0.459772 8 C 8 1.9255 1.100 2.177746 -0.223922 0.415059 9 O 9 1.7500 1.100 1.910753 -0.766818 -0.891452 10 C 10 1.9255 1.100 3.532999 0.398677 0.622598 11 H 11 1.4430 1.100 -3.171854 2.005776 0.116552 12 H 12 1.4430 1.100 -4.108355 -0.270471 0.473199 13 H 13 1.4430 1.100 -2.609624 -2.252263 0.363736 14 H 14 1.4430 1.100 -0.182398 -1.950112 -0.098613 15 H 15 1.4430 1.100 -0.753415 2.296691 -0.337907 16 H 16 1.4430 1.100 1.422474 1.310769 -0.966018 17 H 17 1.4430 1.100 1.809464 -0.851746 1.229471 18 H 18 1.4430 1.100 3.535076 1.012577 1.529228 19 H 19 1.4430 1.100 4.298020 -0.376445 0.736445 20 H 20 1.4430 1.100 3.803204 1.028528 -0.229566 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.65D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000437 -0.000003 -0.000048 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=208192785. 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= 8029488. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 870 409. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.29D-15 for 1357 1277. Error on total polarization charges = 0.00701 SCF Done: E(RB3LYP) = -424.201020387 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0096 D1PCM: C-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 0.000013420 -0.000005116 -0.000000760 2 6 -0.000003570 0.000011723 0.000004848 3 6 -0.000010066 -0.000004562 0.000004271 4 6 0.000001844 -0.000005102 -0.000004947 5 6 -0.000004073 0.000009258 0.000000396 6 6 -0.000007376 -0.000007167 0.000006093 7 6 0.000011766 0.000014993 -0.000002503 8 6 -0.000008938 -0.000002281 -0.000002400 9 8 -0.000001067 -0.000010667 0.000010857 10 6 -0.000000708 0.000000912 -0.000001008 11 1 0.000000199 0.000000857 0.000001208 12 1 0.000000765 0.000000501 0.000000077 13 1 0.000000970 0.000000201 -0.000001613 14 1 0.000004443 -0.000002504 -0.000003190 15 1 -0.000001592 -0.000000447 0.000001008 16 1 0.000004161 0.000000391 -0.000005851 17 1 -0.000004277 0.000000430 -0.000005553 18 1 0.000001931 0.000001438 0.000000012 19 1 0.000001566 -0.000001085 0.000001021 20 1 0.000000602 -0.000001773 -0.000001965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014993 RMS 0.000005293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014421 RMS 0.000003852 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.86D-08 DEPred=-6.13D-08 R= 9.56D-01 Trust test= 9.56D-01 RLast= 4.33D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00355 0.00689 0.01688 0.02107 0.02114 Eigenvalues --- 0.02123 0.02131 0.02135 0.02139 0.02182 Eigenvalues --- 0.02289 0.02414 0.02830 0.03977 0.05802 Eigenvalues --- 0.05861 0.13674 0.14958 0.15640 0.15924 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16030 0.16292 0.18511 0.21598 0.22006 Eigenvalues --- 0.22475 0.23463 0.25978 0.30595 0.31718 Eigenvalues --- 0.32229 0.33496 0.34245 0.34251 0.34437 Eigenvalues --- 0.34564 0.34736 0.35147 0.35259 0.35279 Eigenvalues --- 0.35290 0.35353 0.38782 0.41773 0.41947 Eigenvalues --- 0.45677 0.45776 0.46433 0.46732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.49646 -0.60455 0.10809 Iteration 1 RMS(Cart)= 0.00064905 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63968 -0.00001 0.00000 -0.00002 -0.00002 2.63966 R2 2.63781 0.00001 0.00000 0.00002 0.00002 2.63783 R3 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R4 2.64165 0.00001 0.00000 0.00001 0.00002 2.64167 R5 2.05212 0.00000 0.00000 0.00000 0.00000 2.05212 R6 2.63536 -0.00001 -0.00001 -0.00001 -0.00002 2.63534 R7 2.05258 0.00000 0.00000 0.00000 0.00000 2.05258 R8 2.64791 0.00001 0.00002 0.00000 0.00003 2.64793 R9 2.05120 0.00000 0.00001 0.00000 0.00000 2.05121 R10 2.64652 -0.00001 -0.00001 -0.00001 -0.00002 2.64650 R11 2.81741 -0.00001 0.00002 -0.00002 -0.00001 2.81740 R12 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 R13 2.79380 0.00001 0.00001 0.00002 0.00002 2.79382 R14 2.72727 0.00001 -0.00001 0.00003 0.00002 2.72730 R15 2.06318 0.00000 -0.00001 0.00000 -0.00001 2.06318 R16 2.72081 0.00001 0.00003 0.00000 0.00003 2.72084 R17 2.84554 0.00000 -0.00001 -0.00001 -0.00002 2.84551 R18 2.06410 0.00000 -0.00001 0.00001 0.00000 2.06410 R19 2.06910 0.00000 0.00000 0.00000 0.00000 2.06911 R20 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R21 2.06656 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.09628 0.00000 0.00002 -0.00002 -0.00001 2.09628 A2 2.09649 0.00000 -0.00001 0.00001 0.00000 2.09649 A3 2.09040 0.00000 -0.00001 0.00001 0.00000 2.09040 A4 2.08917 0.00000 -0.00001 0.00001 0.00000 2.08917 A5 2.09678 0.00000 -0.00001 0.00000 -0.00001 2.09677 A6 2.09721 0.00000 0.00002 -0.00001 0.00001 2.09722 A7 2.09815 0.00000 -0.00001 0.00001 0.00000 2.09815 A8 2.09493 0.00000 0.00003 -0.00002 0.00001 2.09493 A9 2.09010 0.00000 -0.00001 0.00001 -0.00001 2.09009 A10 2.09982 0.00000 0.00002 -0.00001 0.00000 2.09983 A11 2.10814 0.00000 -0.00003 -0.00002 -0.00005 2.10810 A12 2.07507 0.00001 0.00001 0.00004 0.00004 2.07511 A13 2.08153 0.00000 -0.00002 0.00000 -0.00002 2.08151 A14 2.10936 0.00001 -0.00001 0.00002 0.00001 2.10937 A15 2.09215 -0.00001 0.00003 -0.00002 0.00001 2.09216 A16 2.10134 0.00000 0.00000 0.00002 0.00002 2.10136 A17 2.09355 0.00000 -0.00002 0.00000 -0.00001 2.09353 A18 2.08830 0.00000 0.00002 -0.00002 0.00000 2.08829 A19 2.13421 0.00001 -0.00002 0.00007 0.00006 2.13427 A20 2.04794 0.00000 -0.00005 -0.00001 -0.00006 2.04787 A21 2.01014 -0.00001 0.00000 -0.00005 -0.00005 2.01010 A22 2.03848 0.00000 0.00001 0.00001 0.00002 2.03850 A23 1.99096 0.00000 0.00005 0.00001 0.00005 1.99101 A24 2.13741 0.00000 0.00001 -0.00003 -0.00002 2.13738 A25 2.02952 0.00001 -0.00006 0.00008 0.00002 2.02954 A26 2.03518 0.00000 -0.00003 0.00001 -0.00002 2.03516 A27 1.97941 0.00000 0.00000 -0.00002 -0.00002 1.97939 A28 2.02456 0.00000 0.00005 -0.00003 0.00002 2.02458 A29 1.92587 0.00000 0.00001 0.00001 0.00002 1.92589 A30 1.92884 0.00000 0.00003 -0.00004 -0.00001 1.92884 A31 1.93170 0.00000 -0.00002 0.00000 -0.00001 1.93169 A32 1.88544 0.00000 -0.00002 0.00002 0.00000 1.88544 A33 1.89847 0.00000 0.00000 0.00000 0.00000 1.89847 A34 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 D1 -0.00218 0.00000 0.00002 -0.00005 -0.00003 -0.00221 D2 -3.13682 0.00000 0.00001 -0.00007 -0.00006 -3.13689 D3 3.13357 0.00000 -0.00010 0.00008 -0.00001 3.13356 D4 -0.00108 0.00000 -0.00011 0.00006 -0.00004 -0.00112 D5 -0.00735 0.00000 -0.00008 0.00012 0.00004 -0.00731 D6 3.13489 0.00000 -0.00010 0.00010 0.00000 3.13489 D7 3.14007 0.00000 0.00004 -0.00002 0.00002 3.14009 D8 -0.00088 0.00000 0.00001 -0.00003 -0.00002 -0.00090 D9 0.00552 0.00000 0.00005 -0.00005 -0.00001 0.00552 D10 -3.13111 0.00000 0.00002 -0.00003 -0.00001 -3.13112 D11 3.14017 0.00000 0.00006 -0.00003 0.00003 3.14019 D12 0.00353 0.00000 0.00003 -0.00001 0.00002 0.00355 D13 0.00063 0.00000 -0.00005 0.00009 0.00004 0.00067 D14 -3.12227 0.00000 0.00013 -0.00004 0.00009 -3.12218 D15 3.13728 0.00000 -0.00002 0.00006 0.00004 3.13733 D16 0.01438 0.00000 0.00016 -0.00007 0.00010 0.01447 D17 -0.01004 0.00000 -0.00001 -0.00002 -0.00003 -0.01007 D18 3.11306 0.00000 0.00005 0.00004 0.00008 3.11315 D19 3.11322 0.00000 -0.00019 0.00010 -0.00008 3.11313 D20 -0.04687 0.00000 -0.00013 0.00016 0.00003 -0.04683 D21 0.01340 0.00000 0.00007 -0.00008 -0.00001 0.01339 D22 -3.12884 0.00000 0.00010 -0.00007 0.00003 -3.12880 D23 -3.10989 0.00000 0.00002 -0.00014 -0.00012 -3.11001 D24 0.03106 0.00000 0.00004 -0.00013 -0.00008 0.03098 D25 -0.87385 0.00000 0.00064 0.00047 0.00112 -0.87273 D26 0.33029 0.00001 0.00063 0.00048 0.00111 0.33140 D27 2.74969 0.00000 0.00065 0.00041 0.00105 2.75074 D28 2.24914 0.00001 0.00070 0.00054 0.00123 2.25038 D29 -2.82991 0.00001 0.00069 0.00054 0.00123 -2.82868 D30 -0.41051 0.00000 0.00070 0.00047 0.00117 -0.40934 D31 -2.64270 0.00000 -0.00010 -0.00002 -0.00012 -2.64282 D32 0.03349 0.00000 -0.00007 0.00000 -0.00007 0.03342 D33 0.00967 0.00000 -0.00011 0.00004 -0.00008 0.00959 D34 2.68585 0.00000 -0.00008 0.00006 -0.00002 2.68583 D35 1.66553 0.00000 0.00001 0.00003 0.00004 1.66556 D36 -2.53345 0.00000 0.00001 0.00004 0.00005 -2.53340 D37 -0.43679 0.00000 0.00002 0.00002 0.00003 -0.43675 D38 2.86931 0.00000 -0.00002 0.00004 0.00001 2.86933 D39 -1.32967 0.00000 -0.00002 0.00005 0.00003 -1.32964 D40 0.76700 0.00000 -0.00001 0.00002 0.00001 0.76701 D41 -1.01188 0.00000 0.00001 -0.00002 -0.00002 -1.01190 D42 1.07233 0.00000 0.00001 -0.00001 0.00000 1.07232 D43 -3.11419 0.00000 0.00002 -0.00003 -0.00002 -3.11421 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001961 0.001800 NO RMS Displacement 0.000649 0.001200 YES Predicted change in Energy=-1.594012D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.521541 1.137637 -0.076430 2 6 0 3.047758 -0.140353 -0.278949 3 6 0 2.204414 -1.253739 -0.221544 4 6 0 0.842514 -1.090338 0.030122 5 6 0 0.308287 0.190067 0.226595 6 6 0 1.159124 1.301447 0.179423 7 6 0 -1.151583 0.381910 0.460636 8 6 0 -2.177896 -0.223452 -0.414561 9 8 0 -1.910408 -0.767699 0.891305 10 6 0 -3.533332 0.399086 -0.621001 11 1 0 3.171860 2.006756 -0.112108 12 1 0 4.108352 -0.268696 -0.473688 13 1 0 2.609595 -2.250736 -0.368541 14 1 0 0.182430 -1.949614 0.094471 15 1 0 0.753399 2.296697 0.342852 16 1 0 -1.422516 1.309946 0.967922 17 1 0 -1.809734 -0.850350 -1.229742 18 1 0 -3.535846 1.013957 -1.526973 19 1 0 -4.298226 -0.376078 -0.735413 20 1 0 -3.803380 1.027965 0.231927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396846 0.000000 3 C 2.416673 1.397910 0.000000 4 C 2.791838 2.420970 1.394563 0.000000 5 C 2.426563 2.805254 2.425015 1.401227 0.000000 6 C 1.395878 2.419882 2.789692 2.417265 1.400469 7 C 3.788325 4.295836 3.795186 2.515806 1.490906 8 C 4.904244 5.228074 4.505928 3.173659 2.600613 9 O 4.920263 5.132881 4.290271 2.902466 2.506345 10 C 6.124011 6.612015 5.984407 4.668016 3.939562 11 H 1.086073 2.157155 3.402758 3.877896 3.408097 12 H 2.157210 1.085935 2.158441 3.405087 3.891189 13 H 3.402081 2.157250 1.086177 2.151285 3.407010 14 H 3.877082 3.409248 2.161602 1.085452 2.147447 15 H 2.155352 3.404399 3.876800 3.402609 2.156277 16 H 4.083620 4.862243 4.598036 3.430918 2.190749 17 H 4.903281 5.000333 4.158433 2.946060 2.772976 18 H 6.229873 6.799547 6.308500 5.101239 4.304783 19 H 7.016753 7.363926 6.581693 5.246277 4.739825 20 H 6.333383 6.968791 6.442468 5.110016 4.196178 6 7 8 9 10 6 C 0.000000 7 C 2.502798 0.000000 8 C 3.716697 1.478428 0.000000 9 O 3.769638 1.443223 1.439805 0.000000 10 C 4.845006 2.615905 1.505781 2.506459 0.000000 11 H 2.152570 4.654065 5.803895 5.876554 6.913984 12 H 3.404386 5.381744 6.286689 6.191743 7.672221 13 H 3.875839 4.665278 5.199237 4.921080 6.694837 14 H 3.395665 2.711028 2.968146 2.532161 4.453671 15 H 1.087127 2.703560 3.939202 4.097217 4.786021 16 H 2.699384 1.091786 2.198447 2.135538 2.794618 17 H 3.928116 2.192944 1.092275 2.125043 2.214147 18 H 5.003717 3.167772 2.147713 3.415321 1.094924 19 H 5.782187 3.450571 2.149893 2.915691 1.095003 20 H 4.970311 2.738927 2.150858 2.691195 1.093573 11 12 13 14 15 11 H 0.000000 12 H 2.487055 0.000000 13 H 4.302108 2.487129 0.000000 14 H 4.963087 4.308265 2.489213 0.000000 15 H 2.477904 4.301591 4.962931 4.291719 0.000000 16 H 4.770776 5.929659 5.542789 3.736777 2.469614 17 H 5.850508 5.994471 4.715211 2.632611 4.352769 18 H 6.926818 7.822300 7.054546 5.023685 4.851730 19 H 7.865659 8.411337 7.167072 4.820893 5.815951 20 H 7.051975 8.048274 7.227495 4.977103 4.731407 16 17 18 19 20 16 H 0.000000 17 H 3.105889 0.000000 18 H 3.283028 2.558016 0.000000 19 H 3.743493 2.581063 1.772000 0.000000 20 H 2.507930 3.104701 1.779185 1.775375 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] 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 -2.521840 1.136451 0.079062 2 6 0 -3.047801 -0.142124 0.278532 3 6 0 -2.204200 -1.255185 0.218669 4 6 0 -0.842299 -1.090896 -0.032410 5 6 0 -0.308328 0.190081 -0.225827 6 6 0 -1.159421 1.301158 -0.176203 7 6 0 1.151535 0.382793 -0.459200 8 6 0 2.177850 -0.224371 0.414743 9 8 0 1.910681 -0.765643 -0.892423 10 6 0 3.533116 0.397988 0.622835 11 1 0 -3.172358 2.005339 0.116660 12 1 0 -4.108396 -0.271156 0.472811 13 1 0 -2.609180 -2.252611 0.363288 14 1 0 -0.182013 -1.949873 -0.098656 15 1 0 -0.753893 2.296876 -0.337257 16 1 0 1.422337 1.312066 -0.964288 17 1 0 1.809705 -0.853244 1.228410 18 1 0 3.535356 1.010753 1.530233 19 1 0 4.298166 -0.377269 0.735563 20 1 0 3.803152 1.028907 -0.228589 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6970321 0.7555179 0.6783252 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.1170628546 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. Nuclear repulsion after empirical dispersion term = 485.1035980505 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.521840 1.136451 0.079062 2 C 2 1.9255 1.100 -3.047801 -0.142124 0.278532 3 C 3 1.9255 1.100 -2.204200 -1.255185 0.218669 4 C 4 1.9255 1.100 -0.842299 -1.090896 -0.032410 5 C 5 1.9255 1.100 -0.308328 0.190081 -0.225827 6 C 6 1.9255 1.100 -1.159421 1.301158 -0.176203 7 C 7 1.9255 1.100 1.151535 0.382793 -0.459200 8 C 8 1.9255 1.100 2.177850 -0.224371 0.414743 9 O 9 1.7500 1.100 1.910681 -0.765643 -0.892423 10 C 10 1.9255 1.100 3.533116 0.397988 0.622835 11 H 11 1.4430 1.100 -3.172358 2.005339 0.116660 12 H 12 1.4430 1.100 -4.108396 -0.271156 0.472811 13 H 13 1.4430 1.100 -2.609180 -2.252611 0.363288 14 H 14 1.4430 1.100 -0.182013 -1.949873 -0.098656 15 H 15 1.4430 1.100 -0.753893 2.296876 -0.337257 16 H 16 1.4430 1.100 1.422337 1.312066 -0.964288 17 H 17 1.4430 1.100 1.809705 -0.853244 1.228410 18 H 18 1.4430 1.100 3.535356 1.010753 1.530233 19 H 19 1.4430 1.100 4.298166 -0.377269 0.735563 20 H 20 1.4430 1.100 3.803152 1.028907 -0.228589 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.65D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000273 -0.000007 -0.000026 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=208189343. 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= 8019675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1425 398. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1629 976. Error on total polarization charges = 0.00701 SCF Done: E(RB3LYP) = -424.201020397 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0096 D1PCM: C-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 0.000008299 -0.000001478 -0.000003200 2 6 -0.000002867 0.000007049 0.000001894 3 6 -0.000006480 -0.000003020 0.000003046 4 6 0.000000107 -0.000002047 -0.000001815 5 6 -0.000002568 0.000004657 0.000001439 6 6 -0.000003217 -0.000002540 0.000005510 7 6 0.000015939 0.000005643 -0.000010782 8 6 0.000004995 -0.000004468 0.000013275 9 8 -0.000008381 -0.000005796 0.000003031 10 6 -0.000005352 0.000002622 -0.000003697 11 1 -0.000000949 0.000000244 0.000001355 12 1 0.000000709 -0.000001567 0.000001832 13 1 0.000002277 0.000000571 -0.000000865 14 1 0.000002569 -0.000001057 -0.000002644 15 1 -0.000001944 -0.000000444 0.000000486 16 1 -0.000000918 -0.000000856 -0.000001882 17 1 -0.000004623 0.000003414 -0.000006886 18 1 0.000002394 0.000000453 0.000000657 19 1 0.000000765 -0.000000791 0.000000512 20 1 -0.000000756 -0.000000590 -0.000001266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015939 RMS 0.000004479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013462 RMS 0.000002887 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.05D-08 DEPred=-1.59D-08 R= 6.60D-01 Trust test= 6.60D-01 RLast= 2.85D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00281 0.00689 0.01655 0.02106 0.02121 Eigenvalues --- 0.02129 0.02132 0.02135 0.02145 0.02158 Eigenvalues --- 0.02262 0.02424 0.02832 0.03892 0.05802 Eigenvalues --- 0.05857 0.13756 0.14873 0.15774 0.15928 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16022 Eigenvalues --- 0.16042 0.16253 0.18829 0.21359 0.22008 Eigenvalues --- 0.22164 0.23470 0.25517 0.30974 0.31865 Eigenvalues --- 0.32090 0.33467 0.34246 0.34258 0.34425 Eigenvalues --- 0.34561 0.34660 0.35147 0.35260 0.35278 Eigenvalues --- 0.35289 0.35353 0.38352 0.41763 0.41919 Eigenvalues --- 0.45551 0.45773 0.46098 0.46454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.47679 -0.50301 -0.06049 0.08670 Iteration 1 RMS(Cart)= 0.00026387 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63966 0.00000 -0.00002 0.00000 -0.00002 2.63964 R2 2.63783 0.00000 0.00001 0.00000 0.00001 2.63784 R3 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R4 2.64167 0.00000 0.00001 0.00000 0.00001 2.64168 R5 2.05212 0.00000 0.00000 0.00000 0.00000 2.05212 R6 2.63534 0.00000 -0.00001 0.00000 -0.00001 2.63533 R7 2.05258 0.00000 0.00000 0.00000 0.00000 2.05258 R8 2.64793 0.00000 0.00001 0.00000 0.00001 2.64795 R9 2.05121 0.00000 0.00000 0.00000 0.00000 2.05121 R10 2.64650 0.00000 -0.00001 0.00000 -0.00001 2.64649 R11 2.81740 0.00000 -0.00001 -0.00001 -0.00002 2.81739 R12 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 R13 2.79382 0.00000 0.00002 -0.00002 0.00000 2.79382 R14 2.72730 0.00001 0.00002 0.00003 0.00005 2.72734 R15 2.06318 0.00000 -0.00001 0.00000 0.00000 2.06317 R16 2.72084 0.00000 0.00001 -0.00002 0.00000 2.72083 R17 2.84551 0.00000 -0.00001 0.00002 0.00001 2.84553 R18 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R19 2.06911 0.00000 0.00000 0.00000 0.00000 2.06910 R20 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R21 2.06655 0.00000 -0.00001 0.00000 0.00000 2.06655 A1 2.09628 0.00000 -0.00001 0.00000 -0.00002 2.09626 A2 2.09649 0.00000 0.00001 0.00001 0.00002 2.09651 A3 2.09040 0.00000 0.00001 0.00000 0.00000 2.09040 A4 2.08917 0.00000 0.00001 0.00000 0.00001 2.08918 A5 2.09677 0.00000 -0.00001 0.00001 0.00001 2.09678 A6 2.09722 0.00000 0.00000 -0.00001 -0.00002 2.09720 A7 2.09815 0.00000 0.00000 0.00000 0.00001 2.09816 A8 2.09493 0.00000 -0.00001 -0.00001 -0.00002 2.09491 A9 2.09009 0.00000 0.00000 0.00001 0.00001 2.09011 A10 2.09983 0.00000 -0.00001 0.00000 -0.00001 2.09982 A11 2.10810 0.00000 -0.00002 -0.00001 -0.00003 2.10807 A12 2.07511 0.00000 0.00003 0.00001 0.00004 2.07515 A13 2.08151 0.00000 0.00000 0.00000 0.00000 2.08151 A14 2.10937 0.00001 0.00002 0.00000 0.00002 2.10939 A15 2.09216 -0.00001 -0.00002 0.00000 -0.00002 2.09214 A16 2.10136 0.00000 0.00001 0.00000 0.00001 2.10137 A17 2.09353 0.00000 0.00000 0.00000 0.00000 2.09354 A18 2.08829 0.00000 -0.00001 -0.00001 -0.00002 2.08828 A19 2.13427 0.00001 0.00006 0.00004 0.00010 2.13437 A20 2.04787 0.00000 -0.00003 0.00002 -0.00001 2.04787 A21 2.01010 0.00000 -0.00003 0.00000 -0.00004 2.01006 A22 2.03850 -0.00001 -0.00001 -0.00003 -0.00003 2.03847 A23 1.99101 0.00000 0.00001 -0.00002 0.00000 1.99101 A24 2.13738 0.00000 0.00000 -0.00001 -0.00001 2.13737 A25 2.02954 0.00001 0.00002 0.00000 0.00003 2.02957 A26 2.03516 0.00000 -0.00001 0.00000 -0.00001 2.03515 A27 1.97939 0.00000 0.00002 0.00004 0.00005 1.97945 A28 2.02458 -0.00001 -0.00002 -0.00002 -0.00004 2.02454 A29 1.92589 0.00000 0.00000 -0.00001 -0.00001 1.92588 A30 1.92884 0.00000 -0.00001 0.00000 -0.00001 1.92882 A31 1.93169 0.00000 0.00000 0.00001 0.00001 1.93170 A32 1.88544 0.00000 0.00002 0.00000 0.00002 1.88546 A33 1.89847 0.00000 0.00000 0.00000 0.00000 1.89847 A34 1.89241 0.00000 0.00000 0.00000 0.00000 1.89240 D1 -0.00221 0.00000 0.00002 0.00003 0.00005 -0.00216 D2 -3.13689 0.00000 0.00000 0.00007 0.00006 -3.13683 D3 3.13356 0.00000 0.00000 0.00001 0.00001 3.13356 D4 -0.00112 0.00000 -0.00003 0.00004 0.00002 -0.00110 D5 -0.00731 0.00000 -0.00001 -0.00004 -0.00005 -0.00736 D6 3.13489 0.00000 -0.00005 0.00002 -0.00003 3.13486 D7 3.14009 0.00000 0.00001 -0.00002 -0.00001 3.14008 D8 -0.00090 0.00000 -0.00003 0.00005 0.00002 -0.00088 D9 0.00552 0.00000 -0.00001 0.00000 -0.00001 0.00551 D10 -3.13112 0.00000 -0.00003 0.00001 -0.00002 -3.13114 D11 3.14019 0.00000 0.00001 -0.00003 -0.00002 3.14017 D12 0.00355 0.00000 0.00000 -0.00003 -0.00003 0.00352 D13 0.00067 0.00000 -0.00001 -0.00002 -0.00003 0.00064 D14 -3.12218 0.00000 0.00002 -0.00001 0.00001 -3.12217 D15 3.13733 0.00000 0.00000 -0.00003 -0.00002 3.13730 D16 0.01447 0.00000 0.00004 -0.00002 0.00002 0.01449 D17 -0.01007 0.00000 0.00003 0.00001 0.00004 -0.01004 D18 3.11315 0.00000 0.00016 -0.00002 0.00014 3.11329 D19 3.11313 0.00000 -0.00001 0.00000 -0.00001 3.11313 D20 -0.04683 0.00000 0.00013 -0.00003 0.00010 -0.04674 D21 0.01339 0.00000 -0.00002 0.00002 0.00001 0.01340 D22 -3.12880 0.00000 0.00003 -0.00004 -0.00002 -3.12882 D23 -3.11001 0.00000 -0.00015 0.00005 -0.00010 -3.11011 D24 0.03098 0.00000 -0.00010 -0.00001 -0.00012 0.03086 D25 -0.87273 0.00000 0.00031 0.00011 0.00042 -0.87231 D26 0.33140 0.00000 0.00031 0.00013 0.00044 0.33183 D27 2.75074 0.00000 0.00026 0.00012 0.00037 2.75112 D28 2.25038 0.00000 0.00044 0.00008 0.00053 2.25090 D29 -2.82868 0.00000 0.00045 0.00009 0.00054 -2.82814 D30 -0.40934 0.00000 0.00039 0.00008 0.00048 -0.40886 D31 -2.64282 0.00000 -0.00007 0.00002 -0.00005 -2.64287 D32 0.03342 0.00000 -0.00007 -0.00005 -0.00012 0.03330 D33 0.00959 0.00000 -0.00003 0.00002 0.00000 0.00959 D34 2.68583 0.00000 -0.00003 -0.00004 -0.00007 2.68576 D35 1.66556 0.00000 0.00000 -0.00002 -0.00002 1.66554 D36 -2.53340 0.00000 0.00001 -0.00003 -0.00001 -2.53342 D37 -0.43675 0.00000 0.00000 -0.00003 -0.00002 -0.43677 D38 2.86933 0.00000 0.00000 0.00000 0.00000 2.86933 D39 -1.32964 0.00000 0.00001 0.00000 0.00001 -1.32963 D40 0.76701 0.00000 0.00000 0.00000 0.00000 0.76701 D41 -1.01190 0.00000 -0.00001 0.00004 0.00003 -1.01187 D42 1.07232 0.00000 0.00000 0.00003 0.00004 1.07236 D43 -3.11421 0.00000 -0.00001 0.00004 0.00003 -3.11418 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000940 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-4.004503D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0861 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3979 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3946 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0862 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4012 -DE/DX = 0.0 ! ! R9 R(4,14) 1.0855 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4005 -DE/DX = 0.0 ! ! R11 R(5,7) 1.4909 -DE/DX = 0.0 ! ! R12 R(6,15) 1.0871 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4784 -DE/DX = 0.0 ! ! R14 R(7,9) 1.4432 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0918 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4398 -DE/DX = 0.0 ! ! R17 R(8,10) 1.5058 -DE/DX = 0.0 ! ! R18 R(8,17) 1.0923 -DE/DX = 0.0 ! ! R19 R(10,18) 1.0949 -DE/DX = 0.0 ! ! R20 R(10,19) 1.095 -DE/DX = 0.0 ! ! R21 R(10,20) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1078 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.1202 -DE/DX = 0.0 ! ! A3 A(6,1,11) 119.7712 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7008 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.1362 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.1618 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2151 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.0308 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.7535 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.3112 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.785 -DE/DX = 0.0 ! ! A12 A(5,4,14) 118.8952 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.2617 -DE/DX = 0.0 ! ! A14 A(4,5,7) 120.858 -DE/DX = 0.0 ! ! A15 A(6,5,7) 119.872 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.399 -DE/DX = 0.0 ! ! A17 A(1,6,15) 119.9505 -DE/DX = 0.0 ! ! A18 A(5,6,15) 119.6504 -DE/DX = 0.0 ! ! A19 A(5,7,8) 122.2846 -DE/DX = 0.0 ! ! A20 A(5,7,9) 117.3346 -DE/DX = 0.0 ! ! A21 A(5,7,16) 115.17 -DE/DX = 0.0 ! ! A22 A(8,7,16) 116.7975 -DE/DX = 0.0 ! ! A23 A(9,7,16) 114.0767 -DE/DX = 0.0 ! ! A24 A(7,8,10) 122.463 -DE/DX = 0.0 ! ! A25 A(7,8,17) 116.2842 -DE/DX = 0.0 ! ! A26 A(9,8,10) 116.6061 -DE/DX = 0.0 ! ! A27 A(9,8,17) 113.4107 -DE/DX = 0.0 ! ! A28 A(10,8,17) 116.0 -DE/DX = 0.0 ! ! A29 A(8,10,18) 110.3452 -DE/DX = 0.0 ! ! A30 A(8,10,19) 110.5141 -DE/DX = 0.0 ! ! A31 A(8,10,20) 110.6775 -DE/DX = 0.0 ! ! A32 A(18,10,19) 108.0278 -DE/DX = 0.0 ! ! A33 A(18,10,20) 108.7745 -DE/DX = 0.0 ! ! A34 A(19,10,20) 108.4269 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1266 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -179.7304 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 179.5396 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) -0.0641 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.4188 -DE/DX = 0.0 ! ! D6 D(2,1,6,15) 179.6158 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) 179.9137 -DE/DX = 0.0 ! ! D8 D(11,1,6,15) -0.0516 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.3162 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) -179.4002 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 179.9199 -DE/DX = 0.0 ! ! D12 D(12,2,3,13) 0.2035 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0384 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -178.8879 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 179.7556 -DE/DX = 0.0 ! ! D16 D(13,3,4,14) 0.8293 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.577 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) 178.3702 -DE/DX = 0.0 ! ! D19 D(14,4,5,6) 178.3693 -DE/DX = 0.0 ! ! D20 D(14,4,5,7) -2.6834 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.7673 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) -179.2672 -DE/DX = 0.0 ! ! D23 D(7,5,6,1) -178.1906 -DE/DX = 0.0 ! ! D24 D(7,5,6,15) 1.7749 -DE/DX = 0.0 ! ! D25 D(4,5,7,8) -50.0037 -DE/DX = 0.0 ! ! D26 D(4,5,7,9) 18.9876 -DE/DX = 0.0 ! ! D27 D(4,5,7,16) 157.6059 -DE/DX = 0.0 ! ! D28 D(6,5,7,8) 128.9371 -DE/DX = 0.0 ! ! D29 D(6,5,7,9) -162.0715 -DE/DX = 0.0 ! ! D30 D(6,5,7,16) -23.4533 -DE/DX = 0.0 ! ! D31 D(5,7,8,10) -151.4224 -DE/DX = 0.0 ! ! D32 D(5,7,8,17) 1.9148 -DE/DX = 0.0 ! ! D33 D(16,7,8,10) 0.5495 -DE/DX = 0.0 ! ! D34 D(16,7,8,17) 153.8866 -DE/DX = 0.0 ! ! D35 D(7,8,10,18) 95.4297 -DE/DX = 0.0 ! ! D36 D(7,8,10,19) -145.1533 -DE/DX = 0.0 ! ! D37 D(7,8,10,20) -25.0241 -DE/DX = 0.0 ! ! D38 D(9,8,10,18) 164.4003 -DE/DX = 0.0 ! ! D39 D(9,8,10,19) -76.1827 -DE/DX = 0.0 ! ! D40 D(9,8,10,20) 43.9465 -DE/DX = 0.0 ! ! D41 D(17,8,10,18) -57.9774 -DE/DX = 0.0 ! ! D42 D(17,8,10,19) 61.4396 -DE/DX = 0.0 ! ! D43 D(17,8,10,20) -178.4312 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.521541 1.137637 -0.076430 2 6 0 3.047758 -0.140353 -0.278949 3 6 0 2.204414 -1.253739 -0.221544 4 6 0 0.842514 -1.090338 0.030122 5 6 0 0.308287 0.190067 0.226595 6 6 0 1.159124 1.301447 0.179423 7 6 0 -1.151583 0.381910 0.460636 8 6 0 -2.177896 -0.223452 -0.414561 9 8 0 -1.910408 -0.767699 0.891305 10 6 0 -3.533332 0.399086 -0.621001 11 1 0 3.171860 2.006756 -0.112108 12 1 0 4.108352 -0.268696 -0.473688 13 1 0 2.609595 -2.250736 -0.368541 14 1 0 0.182430 -1.949614 0.094471 15 1 0 0.753399 2.296697 0.342852 16 1 0 -1.422516 1.309946 0.967922 17 1 0 -1.809734 -0.850350 -1.229742 18 1 0 -3.535846 1.013957 -1.526973 19 1 0 -4.298226 -0.376078 -0.735413 20 1 0 -3.803380 1.027965 0.231927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396846 0.000000 3 C 2.416673 1.397910 0.000000 4 C 2.791838 2.420970 1.394563 0.000000 5 C 2.426563 2.805254 2.425015 1.401227 0.000000 6 C 1.395878 2.419882 2.789692 2.417265 1.400469 7 C 3.788325 4.295836 3.795186 2.515806 1.490906 8 C 4.904244 5.228074 4.505928 3.173659 2.600613 9 O 4.920263 5.132881 4.290271 2.902466 2.506345 10 C 6.124011 6.612015 5.984407 4.668016 3.939562 11 H 1.086073 2.157155 3.402758 3.877896 3.408097 12 H 2.157210 1.085935 2.158441 3.405087 3.891189 13 H 3.402081 2.157250 1.086177 2.151285 3.407010 14 H 3.877082 3.409248 2.161602 1.085452 2.147447 15 H 2.155352 3.404399 3.876800 3.402609 2.156277 16 H 4.083620 4.862243 4.598036 3.430918 2.190749 17 H 4.903281 5.000333 4.158433 2.946060 2.772976 18 H 6.229873 6.799547 6.308500 5.101239 4.304783 19 H 7.016753 7.363926 6.581693 5.246277 4.739825 20 H 6.333383 6.968791 6.442468 5.110016 4.196178 6 7 8 9 10 6 C 0.000000 7 C 2.502798 0.000000 8 C 3.716697 1.478428 0.000000 9 O 3.769638 1.443223 1.439805 0.000000 10 C 4.845006 2.615905 1.505781 2.506459 0.000000 11 H 2.152570 4.654065 5.803895 5.876554 6.913984 12 H 3.404386 5.381744 6.286689 6.191743 7.672221 13 H 3.875839 4.665278 5.199237 4.921080 6.694837 14 H 3.395665 2.711028 2.968146 2.532161 4.453671 15 H 1.087127 2.703560 3.939202 4.097217 4.786021 16 H 2.699384 1.091786 2.198447 2.135538 2.794618 17 H 3.928116 2.192944 1.092275 2.125043 2.214147 18 H 5.003717 3.167772 2.147713 3.415321 1.094924 19 H 5.782187 3.450571 2.149893 2.915691 1.095003 20 H 4.970311 2.738927 2.150858 2.691195 1.093573 11 12 13 14 15 11 H 0.000000 12 H 2.487055 0.000000 13 H 4.302108 2.487129 0.000000 14 H 4.963087 4.308265 2.489213 0.000000 15 H 2.477904 4.301591 4.962931 4.291719 0.000000 16 H 4.770776 5.929659 5.542789 3.736777 2.469614 17 H 5.850508 5.994471 4.715211 2.632611 4.352769 18 H 6.926818 7.822300 7.054546 5.023685 4.851730 19 H 7.865659 8.411337 7.167072 4.820893 5.815951 20 H 7.051975 8.048274 7.227495 4.977103 4.731407 16 17 18 19 20 16 H 0.000000 17 H 3.105889 0.000000 18 H 3.283028 2.558016 0.000000 19 H 3.743493 2.581063 1.772000 0.000000 20 H 2.507930 3.104701 1.779185 1.775375 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] 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 -2.521840 1.136451 0.079062 2 6 0 -3.047801 -0.142124 0.278532 3 6 0 -2.204200 -1.255185 0.218669 4 6 0 -0.842299 -1.090896 -0.032410 5 6 0 -0.308328 0.190081 -0.225827 6 6 0 -1.159421 1.301158 -0.176203 7 6 0 1.151535 0.382793 -0.459200 8 6 0 2.177850 -0.224371 0.414743 9 8 0 1.910681 -0.765643 -0.892423 10 6 0 3.533116 0.397988 0.622835 11 1 0 -3.172358 2.005339 0.116660 12 1 0 -4.108396 -0.271156 0.472811 13 1 0 -2.609180 -2.252611 0.363288 14 1 0 -0.182013 -1.949873 -0.098656 15 1 0 -0.753893 2.296876 -0.337257 16 1 0 1.422337 1.312066 -0.964288 17 1 0 1.809705 -0.853244 1.228410 18 1 0 3.535356 1.010753 1.530233 19 1 0 4.298166 -0.377269 0.735563 20 1 0 3.803152 1.028907 -0.228589 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6970321 0.7555179 0.6783252 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16038 -10.24403 -10.24370 -10.19967 -10.19232 Alpha occ. eigenvalues -- -10.19178 -10.19158 -10.19046 -10.18917 -10.18394 Alpha occ. eigenvalues -- -1.06970 -0.85537 -0.76283 -0.74638 -0.74410 Alpha occ. eigenvalues -- -0.66320 -0.60931 -0.60143 -0.57685 -0.52503 Alpha occ. eigenvalues -- -0.48210 -0.47517 -0.44886 -0.43738 -0.42213 Alpha occ. eigenvalues -- -0.41863 -0.40565 -0.38120 -0.37334 -0.36635 Alpha occ. eigenvalues -- -0.34576 -0.34044 -0.31239 -0.27449 -0.25274 Alpha occ. eigenvalues -- -0.23941 Alpha virt. eigenvalues -- -0.00973 -0.00388 0.09994 0.11169 0.11227 Alpha virt. eigenvalues -- 0.11907 0.13158 0.15112 0.15646 0.16574 Alpha virt. eigenvalues -- 0.17227 0.17432 0.17831 0.19643 0.21646 Alpha virt. eigenvalues -- 0.24281 0.27302 0.29842 0.30371 0.32630 Alpha virt. eigenvalues -- 0.34948 0.36751 0.45067 0.50271 0.51443 Alpha virt. eigenvalues -- 0.52668 0.53754 0.54370 0.55611 0.56984 Alpha virt. eigenvalues -- 0.57967 0.59149 0.59553 0.59777 0.60124 Alpha virt. eigenvalues -- 0.61335 0.61876 0.62353 0.65396 0.65700 Alpha virt. eigenvalues -- 0.68625 0.71128 0.74354 0.76441 0.81377 Alpha virt. eigenvalues -- 0.81595 0.82106 0.82747 0.84082 0.85280 Alpha virt. eigenvalues -- 0.86941 0.87624 0.88876 0.89254 0.91493 Alpha virt. eigenvalues -- 0.93148 0.93563 0.95380 0.95984 0.98776 Alpha virt. eigenvalues -- 1.04526 1.06485 1.08797 1.09821 1.16068 Alpha virt. eigenvalues -- 1.16292 1.21209 1.25273 1.28420 1.30262 Alpha virt. eigenvalues -- 1.33953 1.38192 1.40200 1.40840 1.41525 Alpha virt. eigenvalues -- 1.43046 1.44756 1.45562 1.50496 1.54786 Alpha virt. eigenvalues -- 1.60070 1.64828 1.71242 1.73652 1.76501 Alpha virt. eigenvalues -- 1.79819 1.81923 1.85672 1.86853 1.88653 Alpha virt. eigenvalues -- 1.89268 1.92439 1.95509 1.96012 1.97271 Alpha virt. eigenvalues -- 1.99809 2.00572 2.03963 2.04598 2.05164 Alpha virt. eigenvalues -- 2.07310 2.07980 2.10017 2.14935 2.16294 Alpha virt. eigenvalues -- 2.18065 2.21902 2.26094 2.29666 2.30068 Alpha virt. eigenvalues -- 2.31362 2.34664 2.36657 2.38097 2.38959 Alpha virt. eigenvalues -- 2.41077 2.42954 2.44231 2.44856 2.46267 Alpha virt. eigenvalues -- 2.49952 2.50792 2.54857 2.57278 2.59833 Alpha virt. eigenvalues -- 2.62342 2.64366 2.65627 2.67834 2.68276 Alpha virt. eigenvalues -- 2.74362 2.74659 2.76159 2.80692 2.82244 Alpha virt. eigenvalues -- 2.86253 2.89889 2.90544 2.97196 3.00834 Alpha virt. eigenvalues -- 3.05075 3.05745 3.19430 3.19554 3.23930 Alpha virt. eigenvalues -- 3.25089 3.32508 3.38867 3.42311 3.43696 Alpha virt. eigenvalues -- 3.44609 3.48529 3.51233 3.89495 3.90286 Alpha virt. eigenvalues -- 4.13125 4.15725 4.16763 4.31712 4.38962 Alpha virt. eigenvalues -- 4.43709 4.53909 4.61152 4.84275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.843597 0.545161 -0.030578 -0.042930 -0.014380 0.506824 2 C 0.545161 4.826615 0.540959 -0.040740 -0.033652 -0.042526 3 C -0.030578 0.540959 4.848648 0.506619 -0.022623 -0.043973 4 C -0.042930 -0.040740 0.506619 4.952000 0.526048 -0.052006 5 C -0.014380 -0.033652 -0.022623 0.526048 4.740386 0.508404 6 C 0.506824 -0.042526 -0.043973 -0.052006 0.508404 4.962839 7 C 0.005897 0.000392 0.006244 -0.045772 0.348021 -0.050719 8 C -0.000160 0.000018 -0.000009 -0.008207 -0.029495 0.001944 9 O -0.000063 -0.000003 0.000571 -0.002310 -0.026697 0.002106 10 C -0.000001 0.000000 0.000005 0.000329 0.000888 0.000070 11 H 0.369453 -0.040601 0.004508 0.000815 0.003228 -0.036242 12 H -0.040795 0.372278 -0.040939 0.004608 0.000625 0.004752 13 H 0.004396 -0.040935 0.370490 -0.038009 0.003542 0.000943 14 H 0.000130 0.004596 -0.040902 0.363841 -0.040939 0.006936 15 H -0.042499 0.004717 0.000323 0.005828 -0.047765 0.371897 16 H 0.000006 0.000004 -0.000118 0.005868 -0.047128 -0.005317 17 H 0.000003 -0.000004 -0.000337 0.004191 0.000092 -0.000326 18 H 0.000000 0.000000 0.000000 -0.000010 0.000189 -0.000011 19 H 0.000000 0.000000 0.000000 -0.000006 -0.000123 0.000000 20 H 0.000000 0.000000 0.000000 -0.000003 0.000317 -0.000009 7 8 9 10 11 12 1 C 0.005897 -0.000160 -0.000063 -0.000001 0.369453 -0.040795 2 C 0.000392 0.000018 -0.000003 0.000000 -0.040601 0.372278 3 C 0.006244 -0.000009 0.000571 0.000005 0.004508 -0.040939 4 C -0.045772 -0.008207 -0.002310 0.000329 0.000815 0.004608 5 C 0.348021 -0.029495 -0.026697 0.000888 0.003228 0.000625 6 C -0.050719 0.001944 0.002106 0.000070 -0.036242 0.004752 7 C 4.961377 0.307173 0.114776 -0.026905 -0.000163 0.000006 8 C 0.307173 4.810173 0.153575 0.371276 0.000001 0.000000 9 O 0.114776 0.153575 8.331786 -0.031526 0.000000 0.000000 10 C -0.026905 0.371276 -0.031526 4.948505 0.000000 0.000000 11 H -0.000163 0.000001 0.000000 0.000000 0.610495 -0.005792 12 H 0.000006 0.000000 0.000000 0.000000 -0.005792 0.612946 13 H -0.000183 0.000002 0.000002 0.000000 -0.000182 -0.005802 14 H -0.016026 0.001455 0.014103 0.000075 0.000016 -0.000162 15 H -0.008296 0.000194 0.000029 0.000009 -0.005661 -0.000173 16 H 0.379418 -0.031317 -0.030171 -0.001393 -0.000004 0.000000 17 H -0.026959 0.378978 -0.033901 -0.051114 0.000000 0.000000 18 H -0.002648 -0.026553 0.003154 0.365821 0.000000 0.000000 19 H 0.003792 -0.027569 -0.002024 0.377401 0.000000 0.000000 20 H -0.004586 -0.032262 0.001008 0.381714 0.000000 0.000000 13 14 15 16 17 18 1 C 0.004396 0.000130 -0.042499 0.000006 0.000003 0.000000 2 C -0.040935 0.004596 0.004717 0.000004 -0.000004 0.000000 3 C 0.370490 -0.040902 0.000323 -0.000118 -0.000337 0.000000 4 C -0.038009 0.363841 0.005828 0.005868 0.004191 -0.000010 5 C 0.003542 -0.040939 -0.047765 -0.047128 0.000092 0.000189 6 C 0.000943 0.006936 0.371897 -0.005317 -0.000326 -0.000011 7 C -0.000183 -0.016026 -0.008296 0.379418 -0.026959 -0.002648 8 C 0.000002 0.001455 0.000194 -0.031317 0.378978 -0.026553 9 O 0.000002 0.014103 0.000029 -0.030171 -0.033901 0.003154 10 C 0.000000 0.000075 0.000009 -0.001393 -0.051114 0.365821 11 H -0.000182 0.000016 -0.005661 -0.000004 0.000000 0.000000 12 H -0.005802 -0.000162 -0.000173 0.000000 0.000000 0.000000 13 H 0.611166 -0.005256 0.000017 0.000002 0.000001 0.000000 14 H -0.005256 0.608308 -0.000150 0.000300 -0.000712 -0.000008 15 H 0.000017 -0.000150 0.619240 0.005771 -0.000010 -0.000004 16 H 0.000002 0.000300 0.005771 0.609809 0.002120 -0.000078 17 H 0.000001 -0.000712 -0.000010 0.002120 0.614628 0.001536 18 H 0.000000 -0.000008 -0.000004 -0.000078 0.001536 0.590962 19 H 0.000000 0.000008 0.000000 0.000062 -0.003222 -0.030516 20 H 0.000000 -0.000002 -0.000001 0.002555 0.004806 -0.025135 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C -0.000006 -0.000003 5 C -0.000123 0.000317 6 C 0.000000 -0.000009 7 C 0.003792 -0.004586 8 C -0.027569 -0.032262 9 O -0.002024 0.001008 10 C 0.377401 0.381714 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000008 -0.000002 15 H 0.000000 -0.000001 16 H 0.000062 0.002555 17 H -0.003222 0.004806 18 H -0.030516 -0.025135 19 H 0.587707 -0.030155 20 H -0.030155 0.581322 Mulliken charges: 1 1 C -0.104061 2 C -0.096278 3 C -0.098887 4 C -0.140152 5 C 0.131063 6 C -0.135584 7 C 0.055162 8 C 0.130785 9 O -0.494416 10 C -0.335156 11 H 0.100128 12 H 0.098449 13 H 0.099806 14 H 0.104389 15 H 0.096535 16 H 0.109610 17 H 0.110230 18 H 0.123302 19 H 0.124645 20 H 0.120430 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003933 2 C 0.002171 3 C 0.000919 4 C -0.035763 5 C 0.131063 6 C -0.039049 7 C 0.164772 8 C 0.241015 9 O -0.494416 10 C 0.033221 Electronic spatial extent (au): = 1711.9712 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1052 Y= 1.4823 Z= 1.6961 Tot= 2.2550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.2826 YY= -54.5249 ZZ= -61.9300 XY= 2.7632 XZ= 2.9390 YZ= -2.9390 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9633 YY= 1.7209 ZZ= -5.6842 XY= 2.7632 XZ= 2.9390 YZ= -2.9390 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6323 YYY= -0.5969 ZZZ= -0.9559 XYY= -3.6267 XXY= 4.6778 XXZ= 13.2106 XZZ= 7.9940 YZZ= 1.0549 YYZ= -0.0155 XYZ= -3.3674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1663.8387 YYYY= -336.2011 ZZZZ= -142.8328 XXXY= 0.2240 XXXZ= -0.5942 YYYX= -2.9404 YYYZ= -4.0285 ZZZX= 2.4573 ZZZY= 1.6502 XXYY= -338.8218 XXZZ= -338.5460 YYZZ= -87.2878 XXYZ= -10.7016 YYXZ= -2.0473 ZZXY= 4.2015 N-N= 4.851035980505D+02 E-N=-1.955253469487D+03 KE= 4.201518891167D+02 1\1\GINC-CX1-29-9-4\FOpt\RB3LYP\6-31G(d,p)\C9H10O1\SCAN-USER-1\19-Mar- 2014\0\\# B3LYP/6-31G(d,p) opt freq(vcd) scrf(cpcm,solvent=chloroform) EmpiricalDispersion=GD3 integral=grid=ultrafine\\rr methyl styrene jq 411 VCD\\0,1\C,2.5215412245,1.137637472,-0.0764299469\C,3.0477579821,- 0.1403531593,-0.2789492874\C,2.2044138975,-1.2537391011,-0.2215444637\ C,0.8425141346,-1.0903381101,0.0301215881\C,0.3082874385,0.1900666324, 0.2265945096\C,1.1591242444,1.301446774,0.1794227297\C,-1.151583053,0. 3819101241,0.4606359458\C,-2.1778960406,-0.2234519791,-0.4145605168\O, -1.9104077852,-0.767699327,0.8913048538\C,-3.5333320886,0.3990857328,- 0.6210008122\H,3.1718597255,2.0067563937,-0.1121078584\H,4.1083520265, -0.2686958453,-0.4736881225\H,2.6095946269,-2.2507355362,-0.3685410292 \H,0.1824304867,-1.9496140594,0.094471481\H,0.7533985329,2.2966965744, 0.3428515797\H,-1.4225163007,1.3099464784,0.9679222778\H,-1.8097340458 ,-0.8503498915,-1.2297420559\H,-3.5358462795,1.0139566581,-1.526972665 \H,-4.2982260671,-0.3760780361,-0.7354133681\H,-3.8033796597,1.0279652 05,0.2319271606\\Version=ES64L-G09RevD.01\State=1-A\HF=-424.2010204\RM SD=9.332e-09\RMSF=4.479e-06\Dipole=0.0411448,0.584755,-0.6659479\Quadr upole=2.9481663,1.2683671,-4.2165334,-2.058758,2.1787176,2.1986484\PG= C01 [X(C9H10O1)]\\@ SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 14 minutes 45.8 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 15:17:21 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,36=2,70=2,71=2,72=7,74=-5,75=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,53=7,98=1/2; 8/6=4,10=90,11=11/1; 10/15=4,46=1/2; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,46=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=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: "chk.chk" --------------------------- rr methyl styrene jq411 VCD --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5215412245,1.137637472,-0.0764299469 C,0,3.0477579821,-0.1403531593,-0.2789492874 C,0,2.2044138975,-1.2537391011,-0.2215444637 C,0,0.8425141346,-1.0903381101,0.0301215881 C,0,0.3082874385,0.1900666324,0.2265945096 C,0,1.1591242444,1.301446774,0.1794227297 C,0,-1.151583053,0.3819101241,0.4606359458 C,0,-2.1778960406,-0.2234519791,-0.4145605168 O,0,-1.9104077852,-0.767699327,0.8913048538 C,0,-3.5333320886,0.3990857328,-0.6210008122 H,0,3.1718597255,2.0067563937,-0.1121078584 H,0,4.1083520265,-0.2686958453,-0.4736881225 H,0,2.6095946269,-2.2507355362,-0.3685410292 H,0,0.1824304867,-1.9496140594,0.094471481 H,0,0.7533985329,2.2966965744,0.3428515797 H,0,-1.4225163007,1.3099464784,0.9679222778 H,0,-1.8097340458,-0.8503498915,-1.2297420559 H,0,-3.5358462795,1.0139566581,-1.526972665 H,0,-4.2982260671,-0.3760780361,-0.7354133681 H,0,-3.8033796597,1.027965205,0.2319271606 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3959 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3979 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0859 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3946 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0862 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4012 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4005 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.4909 calculate D2E/DX2 analytically ! ! R12 R(6,15) 1.0871 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.4784 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.4432 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.0918 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.4398 calculate D2E/DX2 analytically ! ! R17 R(8,10) 1.5058 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.0923 calculate D2E/DX2 analytically ! ! R19 R(10,18) 1.0949 calculate D2E/DX2 analytically ! ! R20 R(10,19) 1.095 calculate D2E/DX2 analytically ! ! R21 R(10,20) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1078 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 120.1202 calculate D2E/DX2 analytically ! ! A3 A(6,1,11) 119.7712 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.7008 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1362 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 120.1618 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2151 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 120.0308 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 119.7535 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.3112 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.785 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 118.8952 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.2617 calculate D2E/DX2 analytically ! ! A14 A(4,5,7) 120.858 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 119.872 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.399 calculate D2E/DX2 analytically ! ! A17 A(1,6,15) 119.9505 calculate D2E/DX2 analytically ! ! A18 A(5,6,15) 119.6504 calculate D2E/DX2 analytically ! ! A19 A(5,7,8) 122.2846 calculate D2E/DX2 analytically ! ! A20 A(5,7,9) 117.3346 calculate D2E/DX2 analytically ! ! A21 A(5,7,16) 115.17 calculate D2E/DX2 analytically ! ! A22 A(8,7,16) 116.7975 calculate D2E/DX2 analytically ! ! A23 A(9,7,16) 114.0767 calculate D2E/DX2 analytically ! ! A24 A(7,8,10) 122.463 calculate D2E/DX2 analytically ! ! A25 A(7,8,17) 116.2842 calculate D2E/DX2 analytically ! ! A26 A(9,8,10) 116.6061 calculate D2E/DX2 analytically ! ! A27 A(9,8,17) 113.4107 calculate D2E/DX2 analytically ! ! A28 A(10,8,17) 116.0 calculate D2E/DX2 analytically ! ! A29 A(8,10,18) 110.3452 calculate D2E/DX2 analytically ! ! A30 A(8,10,19) 110.5141 calculate D2E/DX2 analytically ! ! A31 A(8,10,20) 110.6775 calculate D2E/DX2 analytically ! ! A32 A(18,10,19) 108.0278 calculate D2E/DX2 analytically ! ! A33 A(18,10,20) 108.7745 calculate D2E/DX2 analytically ! ! A34 A(19,10,20) 108.4269 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1266 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) -179.7304 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 179.5396 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,12) -0.0641 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.4188 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,15) 179.6158 calculate D2E/DX2 analytically ! ! D7 D(11,1,6,5) 179.9137 calculate D2E/DX2 analytically ! ! D8 D(11,1,6,15) -0.0516 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.3162 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) -179.4002 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) 179.9199 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,13) 0.2035 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0384 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -178.8879 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) 179.7556 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,14) 0.8293 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.577 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) 178.3702 calculate D2E/DX2 analytically ! ! D19 D(14,4,5,6) 178.3693 calculate D2E/DX2 analytically ! ! D20 D(14,4,5,7) -2.6834 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.7673 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,15) -179.2672 calculate D2E/DX2 analytically ! ! D23 D(7,5,6,1) -178.1906 calculate D2E/DX2 analytically ! ! D24 D(7,5,6,15) 1.7749 calculate D2E/DX2 analytically ! ! D25 D(4,5,7,8) -50.0037 calculate D2E/DX2 analytically ! ! D26 D(4,5,7,9) 18.9876 calculate D2E/DX2 analytically ! ! D27 D(4,5,7,16) 157.6059 calculate D2E/DX2 analytically ! ! D28 D(6,5,7,8) 128.9371 calculate D2E/DX2 analytically ! ! D29 D(6,5,7,9) -162.0715 calculate D2E/DX2 analytically ! ! D30 D(6,5,7,16) -23.4533 calculate D2E/DX2 analytically ! ! D31 D(5,7,8,10) -151.4224 calculate D2E/DX2 analytically ! ! D32 D(5,7,8,17) 1.9148 calculate D2E/DX2 analytically ! ! D33 D(16,7,8,10) 0.5495 calculate D2E/DX2 analytically ! ! D34 D(16,7,8,17) 153.8866 calculate D2E/DX2 analytically ! ! D35 D(7,8,10,18) 95.4297 calculate D2E/DX2 analytically ! ! D36 D(7,8,10,19) -145.1533 calculate D2E/DX2 analytically ! ! D37 D(7,8,10,20) -25.0241 calculate D2E/DX2 analytically ! ! D38 D(9,8,10,18) 164.4003 calculate D2E/DX2 analytically ! ! D39 D(9,8,10,19) -76.1827 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,20) 43.9465 calculate D2E/DX2 analytically ! ! D41 D(17,8,10,18) -57.9774 calculate D2E/DX2 analytically ! ! D42 D(17,8,10,19) 61.4396 calculate D2E/DX2 analytically ! ! D43 D(17,8,10,20) -178.4312 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 2.521541 1.137637 -0.076430 2 6 0 3.047758 -0.140353 -0.278949 3 6 0 2.204414 -1.253739 -0.221544 4 6 0 0.842514 -1.090338 0.030122 5 6 0 0.308287 0.190067 0.226595 6 6 0 1.159124 1.301447 0.179423 7 6 0 -1.151583 0.381910 0.460636 8 6 0 -2.177896 -0.223452 -0.414561 9 8 0 -1.910408 -0.767699 0.891305 10 6 0 -3.533332 0.399086 -0.621001 11 1 0 3.171860 2.006756 -0.112108 12 1 0 4.108352 -0.268696 -0.473688 13 1 0 2.609595 -2.250736 -0.368541 14 1 0 0.182430 -1.949614 0.094471 15 1 0 0.753399 2.296697 0.342852 16 1 0 -1.422516 1.309946 0.967922 17 1 0 -1.809734 -0.850350 -1.229742 18 1 0 -3.535846 1.013957 -1.526973 19 1 0 -4.298226 -0.376078 -0.735413 20 1 0 -3.803380 1.027965 0.231927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396846 0.000000 3 C 2.416673 1.397910 0.000000 4 C 2.791838 2.420970 1.394563 0.000000 5 C 2.426563 2.805254 2.425015 1.401227 0.000000 6 C 1.395878 2.419882 2.789692 2.417265 1.400469 7 C 3.788325 4.295836 3.795186 2.515806 1.490906 8 C 4.904244 5.228074 4.505928 3.173659 2.600613 9 O 4.920263 5.132881 4.290271 2.902466 2.506345 10 C 6.124011 6.612015 5.984407 4.668016 3.939562 11 H 1.086073 2.157155 3.402758 3.877896 3.408097 12 H 2.157210 1.085935 2.158441 3.405087 3.891189 13 H 3.402081 2.157250 1.086177 2.151285 3.407010 14 H 3.877082 3.409248 2.161602 1.085452 2.147447 15 H 2.155352 3.404399 3.876800 3.402609 2.156277 16 H 4.083620 4.862243 4.598036 3.430918 2.190749 17 H 4.903281 5.000333 4.158433 2.946060 2.772976 18 H 6.229873 6.799547 6.308500 5.101239 4.304783 19 H 7.016753 7.363926 6.581693 5.246277 4.739825 20 H 6.333383 6.968791 6.442468 5.110016 4.196178 6 7 8 9 10 6 C 0.000000 7 C 2.502798 0.000000 8 C 3.716697 1.478428 0.000000 9 O 3.769638 1.443223 1.439805 0.000000 10 C 4.845006 2.615905 1.505781 2.506459 0.000000 11 H 2.152570 4.654065 5.803895 5.876554 6.913984 12 H 3.404386 5.381744 6.286689 6.191743 7.672221 13 H 3.875839 4.665278 5.199237 4.921080 6.694837 14 H 3.395665 2.711028 2.968146 2.532161 4.453671 15 H 1.087127 2.703560 3.939202 4.097217 4.786021 16 H 2.699384 1.091786 2.198447 2.135538 2.794618 17 H 3.928116 2.192944 1.092275 2.125043 2.214147 18 H 5.003717 3.167772 2.147713 3.415321 1.094924 19 H 5.782187 3.450571 2.149893 2.915691 1.095003 20 H 4.970311 2.738927 2.150858 2.691195 1.093573 11 12 13 14 15 11 H 0.000000 12 H 2.487055 0.000000 13 H 4.302108 2.487129 0.000000 14 H 4.963087 4.308265 2.489213 0.000000 15 H 2.477904 4.301591 4.962931 4.291719 0.000000 16 H 4.770776 5.929659 5.542789 3.736777 2.469614 17 H 5.850508 5.994471 4.715211 2.632611 4.352769 18 H 6.926818 7.822300 7.054546 5.023685 4.851730 19 H 7.865659 8.411337 7.167072 4.820893 5.815951 20 H 7.051975 8.048274 7.227495 4.977103 4.731407 16 17 18 19 20 16 H 0.000000 17 H 3.105889 0.000000 18 H 3.283028 2.558016 0.000000 19 H 3.743493 2.581063 1.772000 0.000000 20 H 2.507930 3.104701 1.779185 1.775375 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] 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 -2.521840 1.136451 0.079062 2 6 0 -3.047801 -0.142124 0.278532 3 6 0 -2.204200 -1.255185 0.218669 4 6 0 -0.842299 -1.090896 -0.032410 5 6 0 -0.308328 0.190081 -0.225827 6 6 0 -1.159421 1.301158 -0.176203 7 6 0 1.151535 0.382793 -0.459200 8 6 0 2.177850 -0.224371 0.414743 9 8 0 1.910681 -0.765643 -0.892423 10 6 0 3.533116 0.397988 0.622835 11 1 0 -3.172358 2.005339 0.116660 12 1 0 -4.108396 -0.271156 0.472811 13 1 0 -2.609180 -2.252611 0.363288 14 1 0 -0.182013 -1.949873 -0.098656 15 1 0 -0.753893 2.296876 -0.337257 16 1 0 1.422337 1.312066 -0.964288 17 1 0 1.809705 -0.853244 1.228410 18 1 0 3.535356 1.010753 1.530233 19 1 0 4.298166 -0.377269 0.735563 20 1 0 3.803152 1.028907 -0.228589 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6970321 0.7555179 0.6783252 Standard basis: 6-31G(d,p) (6D, 7F) There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 350 primitive gaussians, 200 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.1170628546 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. Nuclear repulsion after empirical dispersion term = 485.1035980505 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.521840 1.136451 0.079062 2 C 2 1.9255 1.100 -3.047801 -0.142124 0.278532 3 C 3 1.9255 1.100 -2.204200 -1.255185 0.218669 4 C 4 1.9255 1.100 -0.842299 -1.090896 -0.032410 5 C 5 1.9255 1.100 -0.308328 0.190081 -0.225827 6 C 6 1.9255 1.100 -1.159421 1.301158 -0.176203 7 C 7 1.9255 1.100 1.151535 0.382793 -0.459200 8 C 8 1.9255 1.100 2.177850 -0.224371 0.414743 9 O 9 1.7500 1.100 1.910681 -0.765643 -0.892423 10 C 10 1.9255 1.100 3.533116 0.397988 0.622835 11 H 11 1.4430 1.100 -3.172358 2.005339 0.116660 12 H 12 1.4430 1.100 -4.108396 -0.271156 0.472811 13 H 13 1.4430 1.100 -2.609180 -2.252611 0.363288 14 H 14 1.4430 1.100 -0.182013 -1.949873 -0.098656 15 H 15 1.4430 1.100 -0.753893 2.296876 -0.337257 16 H 16 1.4430 1.100 1.422337 1.312066 -0.964288 17 H 17 1.4430 1.100 1.809705 -0.853244 1.228410 18 H 18 1.4430 1.100 3.535356 1.010753 1.530233 19 H 19 1.4430 1.100 4.298166 -0.377269 0.735563 20 H 20 1.4430 1.100 3.803152 1.028907 -0.228589 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 200 RedAO= T EigKep= 4.65D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=208189343. 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= 8019675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1620 1460. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1629 976. Error on total polarization charges = 0.00701 SCF Done: E(RB3LYP) = -424.201020397 A.U. after 1 cycles NFock= 1 Conv=0.49D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 200 NBasis= 200 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 200 NOA= 36 NOB= 36 NVA= 164 NVB= 164 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in canonical form, NReq=209401123. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.97D-13 3.33D-08 XBig12= 1.88D+01 1.26D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.97D-13 3.33D-08 XBig12= 4.33D-02 1.01D-01. 3 vectors produced by pass 2 Test12= 1.97D-13 3.33D-08 XBig12= 1.36D-04 3.24D-03. 3 vectors produced by pass 3 Test12= 1.97D-13 3.33D-08 XBig12= 1.85D-07 8.58D-05. 3 vectors produced by pass 4 Test12= 1.97D-13 3.33D-08 XBig12= 3.83D-10 6.95D-06. 3 vectors produced by pass 5 Test12= 1.97D-13 3.33D-08 XBig12= 1.34D-12 4.07D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 68.8275 Anisotropy = 168.4774 XX= 27.5617 YX= 41.6247 ZX= 23.4402 XY= 41.9762 YY= 2.4561 ZY= 8.0431 XZ= 22.4030 YZ= 8.5212 ZZ= 176.4646 Eigenvalues: -28.8842 54.2208 181.1457 2 C Isotropic = 69.4184 Anisotropy = 168.4552 XX= -19.5847 YX= -7.4888 ZX= 35.7596 XY= -6.9472 YY= 53.7818 ZY= 11.6125 XZ= 38.5357 YZ= 11.3761 ZZ= 174.0581 Eigenvalues: -27.5117 54.0450 181.7219 3 C Isotropic = 68.1104 Anisotropy = 170.2512 XX= 46.0850 YX= -25.6028 ZX= 25.7640 XY= -26.6028 YY= -17.4442 ZY= 19.7261 XZ= 24.9318 YZ= 20.3001 ZZ= 175.6904 Eigenvalues: -30.4926 53.2126 181.6112 4 C Isotropic = 73.6818 Anisotropy = 170.2102 XX= 32.6340 YX= 37.6888 ZX= 25.0432 XY= 38.6354 YY= 4.7396 ZY= 5.1680 XZ= 16.9718 YZ= 5.2909 ZZ= 183.6719 Eigenvalues: -22.2433 56.1335 187.1553 5 C Isotropic = 57.1982 Anisotropy = 173.4637 XX= -20.0182 YX= -1.7873 ZX= 31.0747 XY= -3.7585 YY= 25.9282 ZY= 13.7727 XZ= 36.4911 YZ= 14.1700 ZZ= 165.6848 Eigenvalues: -26.4890 25.2430 172.8407 6 C Isotropic = 69.3709 Anisotropy = 159.7274 XX= 52.4449 YX= -25.1668 ZX= 24.5583 XY= -30.8508 YY= -14.3529 ZY= 22.2999 XZ= 17.2748 YZ= 28.2320 ZZ= 170.0208 Eigenvalues: -29.3618 61.6187 175.8559 7 C Isotropic = 131.5494 Anisotropy = 62.5056 XX= 147.3307 YX= 20.8146 ZX= -29.6731 XY= 29.7999 YY= 135.8068 ZY= 3.9116 XZ= -22.8387 YZ= 5.2468 ZZ= 111.5107 Eigenvalues: 91.1479 130.2804 173.2198 8 C Isotropic = 129.7878 Anisotropy = 60.0094 XX= 144.2805 YX= 26.3716 ZX= -24.3443 XY= 23.2773 YY= 134.0765 ZY= 9.3766 XZ= -29.5017 YZ= 5.5303 ZZ= 111.0065 Eigenvalues: 87.7197 131.8497 169.7941 9 O Isotropic = 276.6593 Anisotropy = 153.2882 XX= 365.7524 YX= 43.8288 ZX= 21.9281 XY= 33.4167 YY= 256.0422 ZY= -89.3139 XZ= 14.5422 YZ= -90.2562 ZZ= 208.1833 Eigenvalues: 132.9405 318.1859 378.8515 10 C Isotropic = 173.3624 Anisotropy = 32.4021 XX= 186.4963 YX= 16.9252 ZX= 3.9385 XY= 14.1033 YY= 165.9455 ZY= -1.6622 XZ= 1.2622 YZ= 0.0634 ZZ= 167.6454 Eigenvalues: 157.2490 167.8745 194.9638 11 H Isotropic = 24.2733 Anisotropy = 4.6793 XX= 26.5673 YX= 1.0802 ZX= -0.9912 XY= 1.1278 YY= 25.1547 ZY= -0.5285 XZ= -1.1003 YZ= -0.5661 ZZ= 21.0979 Eigenvalues: 20.8765 24.5506 27.3928 12 H Isotropic = 24.3218 Anisotropy = 4.1968 XX= 24.7577 YX= -0.3739 ZX= -0.5623 XY= -0.3202 YY= 27.0496 ZY= -0.4224 XZ= -0.4056 YZ= -0.3892 ZZ= 21.1581 Eigenvalues: 21.0606 24.7851 27.1197 13 H Isotropic = 24.2513 Anisotropy = 5.0642 XX= 27.3427 YX= -0.6363 ZX= -0.9741 XY= -0.6704 YY= 24.5477 ZY= -0.1531 XZ= -1.0760 YZ= -0.1430 ZZ= 20.8635 Eigenvalues: 20.6893 24.4372 27.6274 14 H Isotropic = 24.4437 Anisotropy = 10.4451 XX= 28.1226 YX= 4.4029 ZX= -1.2609 XY= 4.0405 YY= 25.3874 ZY= -0.6781 XZ= -1.8178 YZ= -0.4440 ZZ= 19.8211 Eigenvalues: 19.5350 22.3889 31.4071 15 H Isotropic = 24.2471 Anisotropy = 7.2351 XX= 27.8475 YX= -2.5706 ZX= -0.6263 XY= -2.2938 YY= 24.1278 ZY= 0.0289 XZ= -0.4511 YZ= -0.3287 ZZ= 20.7659 Eigenvalues: 20.6831 22.9876 29.0704 16 H Isotropic = 28.3347 Anisotropy = 9.2954 XX= 29.3053 YX= 2.7395 ZX= -3.0110 XY= -1.6382 YY= 32.8789 ZY= -4.0942 XZ= -0.9598 YZ= -3.8478 ZZ= 22.8199 Eigenvalues: 21.0871 29.3854 34.5316 17 H Isotropic = 28.9637 Anisotropy = 8.4101 XX= 29.6356 YX= 5.6709 ZX= -3.5624 XY= 3.0878 YY= 26.3291 ZY= -3.7182 XZ= 2.6210 YZ= -3.3645 ZZ= 30.9265 Eigenvalues: 22.4204 29.9003 34.5705 18 H Isotropic = 30.1556 Anisotropy = 9.3088 XX= 29.3021 YX= 1.9228 ZX= 3.0835 XY= 1.6515 YY= 29.4373 ZY= 4.4562 XZ= 2.1559 YZ= 3.9536 ZZ= 31.7274 Eigenvalues: 26.2094 27.8960 36.3614 19 H Isotropic = 30.0662 Anisotropy = 9.5567 XX= 34.5990 YX= -3.8987 ZX= 2.2120 XY= -2.2736 YY= 29.3173 ZY= -0.5741 XZ= 1.7670 YZ= -0.6243 ZZ= 26.2822 Eigenvalues: 25.8268 27.9344 36.4373 20 H Isotropic = 31.0259 Anisotropy = 9.1376 XX= 32.4319 YX= 3.7880 ZX= -1.9667 XY= 3.5351 YY= 30.9466 ZY= -3.6598 XZ= -1.2879 YZ= -3.3222 ZZ= 29.6991 Eigenvalues: 26.4693 29.4907 37.1176 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. 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= 4.7113, EpsInf= 2.0906) 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= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=209401622. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. 60 vectors produced by pass 0 Test12= 9.37D-15 1.59D-09 XBig12= 1.30D+02 7.30D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.37D-15 1.59D-09 XBig12= 1.80D+01 9.12D-01. 60 vectors produced by pass 2 Test12= 9.37D-15 1.59D-09 XBig12= 1.27D-01 5.05D-02. 60 vectors produced by pass 3 Test12= 9.37D-15 1.59D-09 XBig12= 4.03D-04 2.60D-03. 60 vectors produced by pass 4 Test12= 9.37D-15 1.59D-09 XBig12= 5.58D-07 7.26D-05. 35 vectors produced by pass 5 Test12= 9.37D-15 1.59D-09 XBig12= 4.65D-10 2.05D-06. 4 vectors produced by pass 6 Test12= 9.37D-15 1.59D-09 XBig12= 3.68D-13 7.51D-08. 1 vectors produced by pass 7 Test12= 9.37D-15 1.59D-09 XBig12= 3.32D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 340 with 63 vectors. Isotropic polarizability for W= 0.000000 112.64 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.463307D+01 0.847385D+01 -0.428885D+01 2 0.303965D+02 0.314298D+01 0.412966D+02 3 0.146010D+02 0.644874D+02 -0.650733D+01 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.275525D+01 0.569918D+02 -0.183565D+02 2 -0.274351D+02 0.514405D+01 0.182571D+02 3 0.237584D+02 0.169029D+03 -0.789930D+01 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.993366D+00 -0.602300D+01 -0.190280D+01 2 -0.602300D+01 0.348879D+00 -0.303530D+01 3 -0.190280D+01 -0.303530D+01 0.191320D+01 OR G Eigenvalues: -7.6332 2.8538 6.0481 Iso= -0.4229 Eigenvectors: (1) 0.683291 0.645412 0.341405 (2) -0.452429 0.007260 0.891771 (3) -0.573081 0.763800 -0.296964 w= 0.000000 a.u., Optical Rotation Beta= -0.4229 au. Molar Mass = 134.1774 grams/mole, [Alpha]D (static) = -121.83 deg. AAT (total): -0.1410 -0.1092 -0.3139 -0.0817 -0.0552 -0.3020 -0.4288 -0.4111 0.2178 0.0208 -0.1155 0.0410 -0.0499 -0.0593 -0.1818 0.0738 -0.6664 0.0498 0.1634 -0.0083 0.3967 0.0113 -0.0606 -0.2845 0.5035 -0.3168 -0.1309 0.1393 0.0836 0.3389 0.0837 0.0388 0.1075 0.4438 0.2189 -0.1681 -0.0346 0.0244 -0.0900 0.1058 0.0687 0.8112 -0.0562 0.2672 -0.1117 -0.1401 0.0390 -0.2873 -0.0250 0.0173 0.0561 -0.5250 0.0787 0.1267 -0.0359 -0.0857 -0.0419 0.2624 0.1387 0.1425 0.0332 0.3346 -0.0158 0.0241 -0.0267 0.1899 -0.0932 -0.1490 0.5250 -0.1876 -0.6653 0.1186 -0.1739 0.3412 -0.3235 -0.4341 0.2850 -0.8815 0.3139 0.4902 -0.1796 0.0581 -0.0418 -0.0454 0.0260 -0.0770 -0.1204 -0.0719 0.0547 -0.0153 -0.0203 0.0033 -0.1590 -0.0121 -0.0105 -0.0128 -0.0344 0.0724 0.0251 0.0046 0.0304 0.0344 -0.0163 -0.0051 -0.1544 0.0092 0.0459 0.0000 0.0246 0.0235 0.1541 0.0001 0.0226 0.0490 0.0467 0.0745 -0.0408 0.0514 0.0126 0.1128 0.0186 -0.0026 0.1210 0.0233 0.1418 -0.0446 -0.0271 0.0052 -0.0585 0.0080 0.0299 0.1094 -0.0394 0.1136 -0.0101 0.0453 -0.0856 -0.1196 0.0228 -0.0282 -0.0088 0.0479 -0.0273 0.0260 0.0157 0.0179 -0.0254 0.0140 -0.1393 0.0246 -0.0379 0.1386 0.1103 0.0125 0.1317 -0.1022 -0.1332 0.1901 -0.0136 0.0840 0.1695 -0.1903 -0.0323 0.0516 0.2978 0.0128 -0.0062 -0.0469 -0.1056 -0.2035 0.0429 0.0261 -0.1384 -0.1410 0.1376 -0.1781 0.0160 0.0279 0.0929 0.1859 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16038 -10.24403 -10.24370 -10.19967 -10.19232 Alpha occ. eigenvalues -- -10.19178 -10.19158 -10.19046 -10.18917 -10.18394 Alpha occ. eigenvalues -- -1.06970 -0.85537 -0.76283 -0.74638 -0.74410 Alpha occ. eigenvalues -- -0.66320 -0.60931 -0.60143 -0.57685 -0.52503 Alpha occ. eigenvalues -- -0.48210 -0.47517 -0.44886 -0.43738 -0.42213 Alpha occ. eigenvalues -- -0.41863 -0.40565 -0.38120 -0.37334 -0.36635 Alpha occ. eigenvalues -- -0.34576 -0.34044 -0.31239 -0.27449 -0.25274 Alpha occ. eigenvalues -- -0.23941 Alpha virt. eigenvalues -- -0.00973 -0.00388 0.09994 0.11169 0.11227 Alpha virt. eigenvalues -- 0.11907 0.13158 0.15112 0.15646 0.16574 Alpha virt. eigenvalues -- 0.17227 0.17432 0.17831 0.19643 0.21646 Alpha virt. eigenvalues -- 0.24281 0.27302 0.29842 0.30371 0.32630 Alpha virt. eigenvalues -- 0.34948 0.36751 0.45067 0.50271 0.51443 Alpha virt. eigenvalues -- 0.52668 0.53754 0.54370 0.55611 0.56984 Alpha virt. eigenvalues -- 0.57967 0.59149 0.59553 0.59777 0.60124 Alpha virt. eigenvalues -- 0.61335 0.61876 0.62353 0.65396 0.65700 Alpha virt. eigenvalues -- 0.68625 0.71128 0.74354 0.76441 0.81377 Alpha virt. eigenvalues -- 0.81595 0.82106 0.82747 0.84082 0.85280 Alpha virt. eigenvalues -- 0.86941 0.87624 0.88876 0.89254 0.91493 Alpha virt. eigenvalues -- 0.93148 0.93563 0.95380 0.95984 0.98776 Alpha virt. eigenvalues -- 1.04526 1.06485 1.08797 1.09821 1.16068 Alpha virt. eigenvalues -- 1.16292 1.21209 1.25273 1.28420 1.30262 Alpha virt. eigenvalues -- 1.33953 1.38192 1.40200 1.40840 1.41525 Alpha virt. eigenvalues -- 1.43046 1.44756 1.45562 1.50496 1.54786 Alpha virt. eigenvalues -- 1.60070 1.64828 1.71243 1.73652 1.76501 Alpha virt. eigenvalues -- 1.79819 1.81923 1.85672 1.86853 1.88653 Alpha virt. eigenvalues -- 1.89268 1.92439 1.95509 1.96012 1.97271 Alpha virt. eigenvalues -- 1.99809 2.00572 2.03963 2.04598 2.05164 Alpha virt. eigenvalues -- 2.07310 2.07980 2.10017 2.14935 2.16294 Alpha virt. eigenvalues -- 2.18065 2.21902 2.26094 2.29666 2.30068 Alpha virt. eigenvalues -- 2.31362 2.34664 2.36657 2.38097 2.38959 Alpha virt. eigenvalues -- 2.41077 2.42954 2.44231 2.44856 2.46267 Alpha virt. eigenvalues -- 2.49952 2.50792 2.54857 2.57278 2.59833 Alpha virt. eigenvalues -- 2.62342 2.64366 2.65627 2.67834 2.68276 Alpha virt. eigenvalues -- 2.74362 2.74659 2.76159 2.80692 2.82244 Alpha virt. eigenvalues -- 2.86253 2.89889 2.90544 2.97196 3.00834 Alpha virt. eigenvalues -- 3.05075 3.05745 3.19430 3.19554 3.23930 Alpha virt. eigenvalues -- 3.25089 3.32508 3.38867 3.42311 3.43696 Alpha virt. eigenvalues -- 3.44609 3.48529 3.51233 3.89495 3.90286 Alpha virt. eigenvalues -- 4.13125 4.15725 4.16763 4.31712 4.38962 Alpha virt. eigenvalues -- 4.43709 4.53909 4.61152 4.84275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.843596 0.545161 -0.030578 -0.042930 -0.014380 0.506824 2 C 0.545161 4.826614 0.540959 -0.040740 -0.033652 -0.042526 3 C -0.030578 0.540959 4.848647 0.506619 -0.022623 -0.043973 4 C -0.042930 -0.040740 0.506619 4.951999 0.526048 -0.052006 5 C -0.014380 -0.033652 -0.022623 0.526048 4.740388 0.508404 6 C 0.506824 -0.042526 -0.043973 -0.052006 0.508404 4.962840 7 C 0.005897 0.000392 0.006244 -0.045772 0.348021 -0.050719 8 C -0.000160 0.000018 -0.000009 -0.008207 -0.029495 0.001944 9 O -0.000063 -0.000003 0.000571 -0.002310 -0.026697 0.002106 10 C -0.000001 0.000000 0.000005 0.000329 0.000888 0.000070 11 H 0.369453 -0.040601 0.004508 0.000815 0.003228 -0.036242 12 H -0.040795 0.372278 -0.040939 0.004608 0.000625 0.004752 13 H 0.004396 -0.040935 0.370490 -0.038009 0.003542 0.000943 14 H 0.000130 0.004596 -0.040902 0.363841 -0.040940 0.006936 15 H -0.042499 0.004717 0.000323 0.005828 -0.047765 0.371897 16 H 0.000006 0.000004 -0.000118 0.005868 -0.047128 -0.005317 17 H 0.000003 -0.000004 -0.000337 0.004191 0.000092 -0.000326 18 H 0.000000 0.000000 0.000000 -0.000010 0.000189 -0.000011 19 H 0.000000 0.000000 0.000000 -0.000006 -0.000123 0.000000 20 H 0.000000 0.000000 0.000000 -0.000003 0.000317 -0.000009 7 8 9 10 11 12 1 C 0.005897 -0.000160 -0.000063 -0.000001 0.369453 -0.040795 2 C 0.000392 0.000018 -0.000003 0.000000 -0.040601 0.372278 3 C 0.006244 -0.000009 0.000571 0.000005 0.004508 -0.040939 4 C -0.045772 -0.008207 -0.002310 0.000329 0.000815 0.004608 5 C 0.348021 -0.029495 -0.026697 0.000888 0.003228 0.000625 6 C -0.050719 0.001944 0.002106 0.000070 -0.036242 0.004752 7 C 4.961378 0.307173 0.114777 -0.026905 -0.000163 0.000006 8 C 0.307173 4.810173 0.153575 0.371276 0.000001 0.000000 9 O 0.114777 0.153575 8.331786 -0.031526 0.000000 0.000000 10 C -0.026905 0.371276 -0.031526 4.948504 0.000000 0.000000 11 H -0.000163 0.000001 0.000000 0.000000 0.610495 -0.005792 12 H 0.000006 0.000000 0.000000 0.000000 -0.005792 0.612946 13 H -0.000183 0.000002 0.000002 0.000000 -0.000182 -0.005802 14 H -0.016026 0.001455 0.014103 0.000075 0.000016 -0.000162 15 H -0.008296 0.000194 0.000029 0.000009 -0.005661 -0.000173 16 H 0.379418 -0.031317 -0.030171 -0.001393 -0.000004 0.000000 17 H -0.026959 0.378978 -0.033901 -0.051114 0.000000 0.000000 18 H -0.002648 -0.026553 0.003154 0.365821 0.000000 0.000000 19 H 0.003792 -0.027569 -0.002024 0.377401 0.000000 0.000000 20 H -0.004586 -0.032262 0.001008 0.381714 0.000000 0.000000 13 14 15 16 17 18 1 C 0.004396 0.000130 -0.042499 0.000006 0.000003 0.000000 2 C -0.040935 0.004596 0.004717 0.000004 -0.000004 0.000000 3 C 0.370490 -0.040902 0.000323 -0.000118 -0.000337 0.000000 4 C -0.038009 0.363841 0.005828 0.005868 0.004191 -0.000010 5 C 0.003542 -0.040940 -0.047765 -0.047128 0.000092 0.000189 6 C 0.000943 0.006936 0.371897 -0.005317 -0.000326 -0.000011 7 C -0.000183 -0.016026 -0.008296 0.379418 -0.026959 -0.002648 8 C 0.000002 0.001455 0.000194 -0.031317 0.378978 -0.026553 9 O 0.000002 0.014103 0.000029 -0.030171 -0.033901 0.003154 10 C 0.000000 0.000075 0.000009 -0.001393 -0.051114 0.365821 11 H -0.000182 0.000016 -0.005661 -0.000004 0.000000 0.000000 12 H -0.005802 -0.000162 -0.000173 0.000000 0.000000 0.000000 13 H 0.611167 -0.005256 0.000017 0.000002 0.000001 0.000000 14 H -0.005256 0.608308 -0.000150 0.000300 -0.000712 -0.000008 15 H 0.000017 -0.000150 0.619240 0.005771 -0.000010 -0.000004 16 H 0.000002 0.000300 0.005771 0.609809 0.002120 -0.000078 17 H 0.000001 -0.000712 -0.000010 0.002120 0.614628 0.001536 18 H 0.000000 -0.000008 -0.000004 -0.000078 0.001536 0.590962 19 H 0.000000 0.000008 0.000000 0.000062 -0.003222 -0.030516 20 H 0.000000 -0.000002 -0.000001 0.002555 0.004806 -0.025135 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C -0.000006 -0.000003 5 C -0.000123 0.000317 6 C 0.000000 -0.000009 7 C 0.003792 -0.004586 8 C -0.027569 -0.032262 9 O -0.002024 0.001008 10 C 0.377401 0.381714 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000008 -0.000002 15 H 0.000000 -0.000001 16 H 0.000062 0.002555 17 H -0.003222 0.004806 18 H -0.030516 -0.025135 19 H 0.587708 -0.030155 20 H -0.030155 0.581322 Mulliken charges: 1 1 C -0.104060 2 C -0.096278 3 C -0.098886 4 C -0.140152 5 C 0.131061 6 C -0.135584 7 C 0.055161 8 C 0.130785 9 O -0.494415 10 C -0.335155 11 H 0.100128 12 H 0.098449 13 H 0.099806 14 H 0.104389 15 H 0.096535 16 H 0.109610 17 H 0.110230 18 H 0.123302 19 H 0.124645 20 H 0.120430 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003932 2 C 0.002171 3 C 0.000920 4 C -0.035762 5 C 0.131061 6 C -0.039049 7 C 0.164771 8 C 0.241015 9 O -0.494415 10 C 0.033221 APT charges: 1 1 C 0.003150 2 C -0.051629 3 C 0.008919 4 C -0.084320 5 C 0.054785 6 C -0.069158 7 C 0.377427 8 C 0.456248 9 O -0.712032 10 C 0.031549 11 H 0.016471 12 H 0.019324 13 H 0.015976 14 H 0.058919 15 H 0.025263 16 H -0.045350 17 H -0.042731 18 H -0.013495 19 H -0.040153 20 H -0.009162 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019621 2 C -0.032306 3 C 0.024894 4 C -0.025401 5 C 0.054785 6 C -0.043895 7 C 0.332077 8 C 0.413517 9 O -0.712032 10 C -0.031261 Electronic spatial extent (au): = 1711.9712 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1052 Y= 1.4823 Z= 1.6961 Tot= 2.2550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.2826 YY= -54.5249 ZZ= -61.9300 XY= 2.7632 XZ= 2.9390 YZ= -2.9390 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9633 YY= 1.7209 ZZ= -5.6842 XY= 2.7632 XZ= 2.9390 YZ= -2.9390 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6323 YYY= -0.5969 ZZZ= -0.9559 XYY= -3.6267 XXY= 4.6778 XXZ= 13.2106 XZZ= 7.9940 YZZ= 1.0549 YYZ= -0.0155 XYZ= -3.3674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1663.8390 YYYY= -336.2012 ZZZZ= -142.8328 XXXY= 0.2240 XXXZ= -0.5942 YYYX= -2.9404 YYYZ= -4.0285 ZZZX= 2.4573 ZZZY= 1.6502 XXYY= -338.8219 XXZZ= -338.5460 YYZZ= -87.2878 XXYZ= -10.7016 YYXZ= -2.0473 ZZXY= 4.2015 N-N= 4.851035980505D+02 E-N=-1.955253460134D+03 KE= 4.201518847430D+02 Exact polarizability: 156.229 -1.495 119.851 -5.361 -7.668 61.833 Approx polarizability: 180.630 -4.808 160.925 -10.940 -7.874 80.727 D2PCM: C-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 --- -7.9945 -4.1172 -0.0007 0.0004 0.0005 1.5558 Low frequencies --- 61.3996 103.5123 162.4519 Diagonal vibrational polarizability: 8.4458038 13.7437018 16.2547929 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), Dipole strengths (10**-40 esu**2-cm**2), Rotational strengths (10**-44 esu**2-cm**2), E-M angle = Angle between electric and magnetic dipole transition moments (deg), and normal coordinates: 1 2 3 A A A Frequencies -- 61.3737 103.5122 162.4507 Red. masses -- 3.5804 3.7130 2.9421 Frc consts -- 0.0079 0.0234 0.0457 IR Inten -- 2.4605 1.0493 3.4882 Dip. str. -- 159.9374 40.4395 85.6616 Rot. str. -- -17.7920 -0.9984 -25.2817 E-M angle -- 126.0304 93.4376 124.2131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 -0.15 0.04 0.01 0.07 -0.06 -0.05 0.02 2 6 -0.01 -0.04 -0.03 0.07 0.02 0.20 0.04 -0.09 0.02 3 6 0.06 0.00 0.13 0.06 0.01 0.10 0.12 -0.03 -0.02 4 6 0.06 0.04 0.17 0.02 0.00 -0.10 0.09 0.09 -0.06 5 6 0.00 0.05 0.06 0.00 -0.01 -0.18 0.00 0.13 -0.04 6 6 -0.06 0.01 -0.10 0.01 -0.01 -0.13 -0.07 0.07 -0.01 7 6 0.00 0.09 0.09 0.00 0.00 -0.14 0.01 0.09 -0.05 8 6 0.01 -0.10 -0.05 -0.11 -0.02 -0.03 -0.07 0.08 0.05 9 8 -0.02 0.16 -0.15 0.07 0.02 -0.08 -0.11 -0.05 0.12 10 6 0.03 -0.17 0.05 -0.15 -0.02 0.23 0.05 -0.17 -0.03 11 1 -0.12 -0.07 -0.28 0.05 0.01 0.13 -0.12 -0.10 0.05 12 1 -0.01 -0.08 -0.07 0.10 0.03 0.38 0.06 -0.17 0.05 13 1 0.10 -0.01 0.22 0.07 0.01 0.19 0.20 -0.06 -0.03 14 1 0.10 0.06 0.28 0.01 -0.01 -0.15 0.16 0.14 -0.09 15 1 -0.11 0.01 -0.19 -0.01 -0.01 -0.20 -0.15 0.10 -0.01 16 1 0.00 0.18 0.26 0.04 0.02 -0.09 0.08 0.00 -0.18 17 1 0.02 -0.25 -0.16 -0.23 -0.05 -0.10 -0.19 0.25 0.13 18 1 0.07 -0.38 0.19 -0.33 -0.04 0.24 0.18 0.03 -0.17 19 1 0.01 -0.22 -0.14 -0.16 -0.01 0.36 -0.14 -0.34 0.15 20 1 0.02 0.01 0.18 0.00 0.01 0.29 0.23 -0.43 -0.17 4 5 6 A A A Frequencies -- 202.8166 275.4085 320.9954 Red. masses -- 1.1731 3.4476 3.0702 Frc consts -- 0.0284 0.1541 0.1864 IR Inten -- 0.3026 2.0103 1.1347 Dip. str. -- 5.9526 29.1199 14.1020 Rot. str. -- -3.6251 2.5998 10.6118 E-M angle -- 112.2404 83.3846 20.7127 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.00 0.02 -0.01 -0.01 0.04 2 6 0.00 0.00 -0.03 0.06 -0.03 -0.15 -0.09 0.01 -0.09 3 6 0.00 0.00 0.00 0.11 0.00 0.01 -0.08 0.00 0.04 4 6 0.01 0.00 0.04 0.12 0.05 0.14 -0.05 -0.04 0.11 5 6 0.01 0.00 0.04 0.04 0.06 0.06 -0.01 -0.06 0.00 6 6 0.01 0.00 0.04 0.06 0.07 0.14 0.00 -0.05 0.10 7 6 0.00 0.00 0.01 -0.01 -0.03 -0.12 -0.01 0.02 -0.20 8 6 0.01 -0.04 -0.03 -0.09 -0.04 -0.07 0.01 0.20 -0.08 9 8 -0.01 0.02 -0.06 -0.10 -0.13 -0.04 0.10 0.03 -0.03 10 6 -0.03 0.01 0.02 -0.17 0.06 0.03 0.11 -0.08 0.10 11 1 0.00 0.00 -0.02 0.01 -0.02 0.00 0.03 0.03 0.04 12 1 -0.01 0.00 -0.08 0.03 -0.07 -0.34 -0.12 0.03 -0.22 13 1 0.00 0.00 -0.01 0.13 -0.01 -0.01 -0.10 0.01 0.05 14 1 0.01 0.00 0.05 0.16 0.09 0.18 -0.08 -0.07 0.17 15 1 0.01 0.00 0.05 0.06 0.08 0.21 0.03 -0.05 0.14 16 1 0.00 0.02 0.05 0.04 -0.09 -0.21 -0.13 -0.04 -0.37 17 1 0.01 -0.07 -0.06 -0.16 0.04 -0.05 -0.11 0.29 -0.05 18 1 -0.26 0.46 -0.28 -0.29 -0.18 0.20 0.16 -0.16 0.16 19 1 -0.06 0.07 0.59 -0.05 0.16 -0.16 -0.12 -0.30 0.15 20 1 0.18 -0.40 -0.23 -0.26 0.35 0.22 0.41 -0.09 0.19 7 8 9 A A A Frequencies -- 374.1899 417.9845 457.9368 Red. masses -- 4.3443 2.9979 3.6110 Frc consts -- 0.3584 0.3086 0.4462 IR Inten -- 0.6137 0.1246 9.0722 Dip. str. -- 6.5429 1.1889 79.0344 Rot. str. -- 5.4581 -0.2486 -3.0092 E-M angle -- 69.5350 117.7622 94.9448 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.04 -0.02 0.04 0.02 0.20 -0.04 -0.01 0.10 2 6 0.13 0.06 -0.05 0.01 0.00 0.01 -0.08 -0.03 -0.12 3 6 0.02 -0.04 0.01 -0.03 -0.02 -0.21 0.00 0.03 0.07 4 6 0.04 -0.16 0.03 0.04 0.02 0.21 0.00 0.07 0.06 5 6 0.01 -0.15 0.00 0.00 0.00 0.01 -0.01 0.03 -0.18 6 6 0.16 -0.08 -0.01 -0.04 -0.02 -0.21 -0.04 0.03 0.04 7 6 -0.10 0.09 0.03 0.00 0.00 0.01 0.05 -0.03 -0.02 8 6 -0.19 0.11 0.09 0.00 0.00 -0.01 -0.09 -0.08 0.12 9 8 -0.09 0.17 0.03 -0.01 0.00 0.00 0.26 0.04 0.03 10 6 -0.12 -0.07 -0.09 0.00 0.00 0.01 -0.12 -0.05 -0.11 11 1 0.22 0.07 -0.02 0.07 0.03 0.43 -0.02 0.00 0.26 12 1 0.12 0.13 -0.08 0.01 0.00 0.01 -0.09 -0.06 -0.22 13 1 -0.10 0.02 0.03 -0.07 -0.04 -0.46 0.08 0.02 0.20 14 1 0.02 -0.18 0.06 0.08 0.03 0.42 0.02 0.07 0.22 15 1 0.30 -0.14 -0.01 -0.08 -0.04 -0.47 -0.07 0.06 0.19 16 1 -0.19 0.16 0.12 -0.01 0.00 0.00 0.15 0.04 0.16 17 1 -0.23 0.11 0.07 0.01 0.00 0.00 -0.11 -0.16 0.05 18 1 0.17 0.02 -0.16 -0.02 -0.01 0.01 0.17 0.10 -0.21 19 1 -0.25 -0.21 -0.17 0.00 0.00 0.01 -0.08 -0.04 -0.26 20 1 -0.16 -0.22 -0.22 0.01 0.01 0.02 -0.37 -0.19 -0.30 10 11 12 A A A Frequencies -- 547.0173 625.1315 631.5065 Red. masses -- 3.5594 5.5871 6.4550 Frc consts -- 0.6275 1.2864 1.5167 IR Inten -- 12.0842 13.0201 0.0253 Dip. str. -- 88.1298 83.0902 0.1595 Rot. str. -- 13.1847 3.4946 -0.3711 E-M angle -- 21.0545 79.8464 133.2653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.12 -0.03 0.17 0.00 -0.28 0.22 0.04 2 6 0.00 0.01 0.18 0.26 0.00 -0.06 0.00 0.15 -0.02 3 6 -0.02 0.01 -0.12 0.06 -0.16 0.01 0.22 0.26 -0.06 4 6 0.01 0.03 0.04 0.00 -0.08 0.00 0.26 -0.19 -0.03 5 6 0.06 0.03 0.26 -0.27 0.02 0.05 0.00 -0.14 0.01 6 6 0.00 0.00 0.05 -0.07 0.26 -0.02 -0.21 -0.22 0.05 7 6 0.02 -0.02 -0.08 -0.23 -0.20 0.04 -0.02 0.00 0.01 8 6 -0.09 0.04 0.00 0.01 0.04 -0.02 0.01 -0.01 -0.02 9 8 0.19 -0.01 -0.02 0.14 -0.01 -0.02 0.02 -0.03 0.01 10 6 -0.13 -0.05 -0.05 0.05 0.00 0.02 0.00 0.00 0.00 11 1 -0.09 -0.04 -0.45 -0.28 -0.01 0.06 -0.16 0.31 0.01 12 1 0.01 0.00 0.21 0.26 -0.02 -0.07 0.06 -0.27 0.01 13 1 -0.05 -0.03 -0.46 -0.09 -0.09 0.04 0.05 0.33 -0.02 14 1 -0.05 0.01 -0.24 0.22 0.10 -0.07 0.15 -0.28 0.01 15 1 -0.08 -0.01 -0.22 0.09 0.19 -0.04 -0.05 -0.29 0.03 16 1 -0.03 -0.04 -0.13 -0.32 -0.20 0.01 -0.04 -0.01 -0.01 17 1 -0.19 0.07 -0.01 0.20 -0.14 -0.06 0.02 -0.01 0.00 18 1 0.04 -0.02 -0.07 0.16 0.00 0.02 -0.03 -0.01 0.00 19 1 -0.19 -0.12 -0.14 -0.09 -0.14 0.03 0.00 0.00 0.01 20 1 -0.18 -0.11 -0.11 0.19 -0.07 0.01 0.01 0.00 0.01 13 14 15 A A A Frequencies -- 713.9929 762.7664 788.5797 Red. masses -- 2.0937 1.8471 3.8521 Frc consts -- 0.6288 0.6332 1.4114 IR Inten -- 23.8821 40.2079 25.5486 Dip. str. -- 133.4399 210.2941 129.2497 Rot. str. -- -3.8662 19.8518 -13.2452 E-M angle -- 93.4935 79.1326 107.5442 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.16 -0.01 0.01 0.01 -0.01 0.06 0.00 2 6 -0.03 -0.01 -0.09 0.02 0.01 0.10 0.07 0.02 0.05 3 6 0.03 0.02 0.16 0.01 0.00 0.00 -0.06 -0.10 0.03 4 6 -0.02 0.00 -0.10 0.02 0.01 0.08 -0.02 -0.10 0.05 5 6 0.03 0.01 0.13 -0.03 -0.01 -0.15 -0.04 -0.01 -0.10 6 6 -0.01 -0.01 -0.09 0.01 0.01 0.08 -0.01 0.03 0.04 7 6 0.00 0.00 0.01 0.00 -0.06 -0.06 0.02 0.28 0.06 8 6 0.00 0.01 0.00 0.00 -0.03 0.08 0.07 -0.09 -0.21 9 8 0.01 -0.01 0.00 -0.06 0.04 -0.02 0.09 -0.04 0.17 10 6 -0.01 0.00 0.00 0.06 0.02 0.03 -0.07 -0.06 -0.08 11 1 -0.01 -0.01 -0.14 -0.11 -0.04 -0.52 -0.12 -0.01 -0.26 12 1 -0.11 -0.04 -0.56 -0.08 -0.05 -0.49 0.00 0.05 -0.32 13 1 -0.01 -0.01 -0.12 -0.08 -0.03 -0.50 -0.23 -0.07 -0.24 14 1 -0.08 -0.02 -0.49 -0.02 -0.01 -0.13 -0.02 -0.09 -0.03 15 1 -0.10 -0.05 -0.52 -0.04 -0.01 -0.19 0.01 0.01 -0.03 16 1 -0.02 0.00 -0.01 0.05 -0.01 0.03 0.11 0.17 -0.08 17 1 -0.02 0.02 0.00 0.00 -0.12 0.01 -0.01 0.20 0.00 18 1 -0.01 -0.01 0.00 0.15 0.09 -0.02 -0.52 -0.19 0.01 19 1 -0.02 -0.01 -0.01 0.14 0.08 -0.02 0.02 0.06 0.11 20 1 -0.01 -0.01 0.00 -0.07 -0.02 -0.04 0.08 0.12 0.10 16 17 18 A A A Frequencies -- 831.2030 865.6898 879.7100 Red. masses -- 2.7612 1.2493 3.6585 Frc consts -- 1.1240 0.5516 1.6681 IR Inten -- 5.9831 0.2597 44.8063 Dip. str. -- 28.7162 1.1966 203.1922 Rot. str. -- -11.3747 -1.0589 -21.8062 E-M angle -- 157.5872 115.4083 106.9675 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.10 0.00 -0.01 0.00 -0.07 0.06 -0.07 -0.02 2 6 -0.07 -0.01 0.06 0.00 0.00 0.01 -0.04 -0.02 -0.03 3 6 0.07 0.13 -0.02 0.01 0.00 0.08 0.05 0.10 -0.02 4 6 0.03 0.11 0.00 0.01 0.00 0.07 0.02 0.07 0.01 5 6 -0.02 -0.01 -0.09 0.00 0.00 0.00 -0.03 -0.01 0.05 6 6 0.05 -0.05 0.01 -0.01 -0.01 -0.08 0.03 -0.03 0.01 7 6 -0.15 -0.06 0.17 0.00 0.00 0.00 -0.18 -0.06 -0.16 8 6 -0.01 0.08 -0.10 0.00 0.00 0.01 0.07 -0.16 -0.06 9 8 0.05 -0.06 0.01 0.00 -0.01 -0.01 0.01 0.18 0.20 10 6 -0.06 0.02 -0.04 0.00 0.00 0.00 0.03 -0.07 -0.01 11 1 0.14 -0.04 -0.20 0.08 0.04 0.45 0.15 -0.01 0.12 12 1 -0.11 -0.06 -0.23 -0.01 0.00 -0.06 0.00 -0.01 0.21 13 1 0.20 0.05 -0.20 -0.09 -0.04 -0.50 0.17 0.05 -0.01 14 1 0.02 0.11 0.05 -0.07 -0.02 -0.46 -0.02 0.06 -0.17 15 1 0.01 -0.03 0.08 0.09 0.05 0.52 0.00 -0.04 -0.09 16 1 -0.20 -0.03 0.22 0.00 0.00 -0.01 -0.32 -0.17 -0.42 17 1 0.30 -0.02 -0.04 -0.02 0.00 0.00 0.07 -0.22 -0.09 18 1 -0.05 -0.17 0.08 0.02 0.01 0.00 -0.28 -0.01 -0.05 19 1 -0.39 -0.29 0.07 0.00 0.00 -0.01 0.32 0.23 0.07 20 1 0.37 0.01 0.09 -0.01 0.00 0.00 -0.15 0.04 0.01 19 20 21 A A A Frequencies -- 933.4728 976.5113 982.4312 Red. masses -- 1.3915 2.0629 1.5048 Frc consts -- 0.7144 1.1590 0.8557 IR Inten -- 1.5518 25.4753 7.5033 Dip. str. -- 6.6321 104.0759 30.4688 Rot. str. -- -2.4423 23.8160 10.0697 E-M angle -- 119.4278 67.5652 61.5568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.06 0.04 -0.05 0.01 -0.03 -0.09 2 6 -0.02 -0.01 -0.10 0.01 -0.01 0.01 0.01 0.00 0.02 3 6 0.00 0.00 0.01 -0.01 -0.04 0.05 0.02 0.03 0.06 4 6 0.02 0.00 0.09 -0.02 0.00 -0.05 -0.01 -0.01 -0.08 5 6 -0.01 0.00 -0.07 0.05 0.00 0.00 -0.02 0.00 0.01 6 6 0.02 0.01 0.10 0.01 0.02 0.04 0.01 0.00 0.07 7 6 0.00 0.01 0.02 0.10 -0.12 -0.04 -0.05 0.05 0.02 8 6 -0.01 0.01 0.00 0.09 0.06 0.05 -0.04 -0.03 -0.03 9 8 0.00 -0.02 -0.01 -0.04 0.09 0.03 0.02 -0.04 -0.01 10 6 0.00 0.02 0.00 -0.11 -0.03 -0.09 0.05 0.01 0.05 11 1 0.03 0.01 0.11 -0.03 0.05 0.35 0.12 0.02 0.51 12 1 0.09 0.05 0.56 0.00 -0.05 -0.06 -0.02 0.00 -0.15 13 1 -0.02 -0.01 -0.07 -0.07 -0.06 -0.27 -0.05 0.00 -0.36 14 1 -0.07 -0.02 -0.52 0.02 0.00 0.29 0.06 0.01 0.47 15 1 -0.10 -0.05 -0.55 -0.04 -0.01 -0.25 -0.08 -0.04 -0.41 16 1 0.06 0.05 0.13 0.13 -0.07 0.05 -0.06 0.04 -0.02 17 1 0.04 -0.01 0.00 0.37 -0.05 0.09 -0.17 0.02 -0.04 18 1 0.03 -0.02 0.02 -0.36 -0.24 0.05 0.18 0.11 -0.03 19 1 -0.07 -0.05 0.01 -0.27 -0.16 0.14 0.13 0.07 -0.07 20 1 0.09 0.01 0.01 0.22 0.09 0.11 -0.11 -0.04 -0.05 22 23 24 A A A Frequencies -- 1004.4649 1013.6698 1042.5713 Red. masses -- 1.2548 6.1177 1.4837 Frc consts -- 0.7459 3.7037 0.9502 IR Inten -- 0.3018 0.0183 25.8736 Dip. str. -- 1.1985 0.0721 99.0055 Rot. str. -- 0.4828 -0.0356 58.7492 E-M angle -- 65.1539 122.7713 64.3110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 -0.03 0.05 -0.01 0.01 -0.02 0.00 2 6 0.00 0.01 0.09 0.36 0.04 -0.06 0.00 -0.01 0.00 3 6 -0.02 -0.01 -0.09 -0.02 -0.06 0.00 0.01 0.04 -0.01 4 6 0.02 0.00 0.05 -0.22 0.33 0.02 0.00 0.01 0.01 5 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.02 -0.02 6 6 0.01 0.01 0.02 -0.13 -0.37 0.06 0.01 0.02 0.01 7 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.05 0.08 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.07 0.05 9 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 -0.07 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 -0.11 -0.05 11 1 0.08 0.05 0.43 0.02 0.07 0.04 -0.02 -0.04 0.02 12 1 -0.10 -0.04 -0.53 0.37 0.04 -0.11 0.01 -0.05 0.00 13 1 0.10 0.03 0.55 0.04 -0.05 0.05 0.03 0.03 0.00 14 1 -0.03 -0.01 -0.36 -0.19 0.38 -0.06 0.00 0.02 -0.05 15 1 -0.03 -0.01 -0.20 -0.09 -0.41 0.01 0.00 0.01 -0.05 16 1 0.02 0.01 0.03 -0.06 0.01 -0.02 -0.16 -0.05 -0.01 17 1 0.02 -0.01 0.00 -0.03 0.03 0.00 -0.29 0.49 0.24 18 1 0.00 -0.01 0.01 -0.02 0.01 -0.01 -0.48 -0.06 -0.07 19 1 -0.02 -0.01 0.01 0.03 0.02 0.00 0.37 0.27 0.14 20 1 0.03 0.01 0.01 -0.02 0.00 0.00 -0.20 0.15 0.07 25 26 27 A A A Frequencies -- 1055.0123 1081.4163 1110.0323 Red. masses -- 2.0846 1.5275 1.5848 Frc consts -- 1.3671 1.0525 1.1505 IR Inten -- 2.7769 1.3886 8.0519 Dip. str. -- 10.5006 5.1225 28.9383 Rot. str. -- -2.1754 -2.4481 -8.4361 E-M angle -- 106.3249 98.6627 122.2241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.17 -0.01 0.00 -0.02 0.00 0.07 -0.06 -0.01 2 6 -0.14 -0.02 0.03 0.01 0.00 0.00 -0.02 0.09 0.00 3 6 0.01 -0.17 0.02 -0.01 0.02 0.00 -0.04 -0.06 0.01 4 6 0.04 0.07 -0.02 0.00 -0.01 0.01 0.10 -0.03 -0.02 5 6 0.01 0.00 -0.01 0.00 -0.01 -0.04 -0.03 0.05 0.00 6 6 0.06 -0.05 0.00 0.00 0.01 0.01 -0.10 -0.06 0.02 7 6 -0.03 0.00 0.04 0.04 0.02 0.10 -0.01 -0.01 -0.01 8 6 0.00 0.01 -0.01 0.11 0.05 -0.01 0.00 0.02 0.03 9 8 0.00 0.00 -0.01 -0.02 0.01 -0.03 0.01 -0.01 -0.01 10 6 0.00 -0.01 0.02 -0.09 -0.03 0.07 0.00 -0.02 -0.02 11 1 0.25 0.40 -0.08 -0.05 -0.05 0.02 0.27 0.09 -0.06 12 1 -0.15 -0.03 0.04 0.01 0.00 -0.01 -0.08 0.56 -0.03 13 1 0.36 -0.34 -0.07 -0.06 0.04 0.02 -0.25 0.02 0.03 14 1 0.32 0.28 -0.04 -0.02 -0.02 -0.05 0.45 0.24 -0.05 15 1 0.36 -0.18 -0.07 -0.05 0.02 -0.06 -0.41 0.07 0.07 16 1 -0.11 -0.06 -0.12 -0.17 -0.35 -0.69 0.03 -0.03 -0.03 17 1 -0.05 0.03 -0.02 0.14 -0.08 -0.11 0.10 -0.07 0.01 18 1 0.01 0.04 -0.02 0.15 0.10 -0.03 -0.09 -0.02 -0.01 19 1 0.06 0.04 -0.02 -0.10 -0.07 -0.16 0.03 0.03 0.04 20 1 -0.09 -0.02 -0.02 -0.36 -0.20 -0.14 0.00 0.04 0.02 28 29 30 A A A Frequencies -- 1168.9030 1174.9876 1191.9501 Red. masses -- 1.5353 1.6804 1.1069 Frc consts -- 1.2359 1.3669 0.9266 IR Inten -- 3.2045 5.8678 0.3094 Dip. str. -- 10.9369 19.9227 1.0356 Rot. str. -- 14.1990 0.9850 -0.0067 E-M angle -- 61.5692 87.4363 90.6718 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.04 -0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.07 0.00 3 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.04 -0.02 -0.01 4 6 -0.01 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 5 6 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.01 0.00 0.00 6 6 0.01 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 7 6 -0.02 0.04 -0.06 -0.01 -0.10 -0.03 0.00 -0.01 0.00 8 6 0.02 0.16 0.00 0.14 0.01 -0.12 0.00 0.00 0.00 9 8 0.00 -0.06 0.02 -0.03 0.03 0.04 0.00 0.00 0.00 10 6 -0.01 -0.10 0.04 -0.07 -0.01 0.08 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.04 0.04 -0.01 -0.37 -0.28 0.09 12 1 0.01 -0.05 0.01 -0.01 0.06 0.00 -0.09 0.66 -0.04 13 1 0.05 -0.01 -0.01 -0.02 -0.01 0.00 0.47 -0.20 -0.06 14 1 -0.05 -0.03 0.01 0.03 0.02 -0.02 -0.16 -0.13 0.03 15 1 0.06 -0.02 0.00 -0.15 0.06 0.03 0.12 -0.06 -0.02 16 1 0.02 0.25 0.34 0.04 0.21 0.55 0.00 -0.01 0.00 17 1 0.45 -0.45 -0.29 -0.25 0.49 0.06 -0.01 0.02 0.00 18 1 -0.16 0.11 -0.11 0.19 0.12 -0.02 0.00 0.00 0.00 19 1 0.23 0.14 -0.03 -0.07 -0.06 -0.22 0.00 0.00 0.00 20 1 -0.38 -0.02 -0.03 -0.27 -0.23 -0.15 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1209.4476 1233.7208 1285.7006 Red. masses -- 1.1378 2.7510 1.5303 Frc consts -- 0.9806 2.4670 1.4904 IR Inten -- 0.5799 4.8239 6.4331 Dip. str. -- 1.9127 15.5988 19.9613 Rot. str. -- 1.3059 -1.6595 15.1742 E-M angle -- 54.9412 98.0467 43.7113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.01 -0.08 0.05 0.01 0.00 -0.03 0.00 2 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.00 3 6 -0.03 0.03 0.00 -0.08 -0.06 0.02 0.03 0.00 0.00 4 6 0.03 0.03 -0.01 0.07 0.04 -0.02 -0.02 -0.03 0.01 5 6 -0.04 0.00 0.01 0.29 -0.01 -0.06 -0.06 0.05 0.00 6 6 0.05 -0.02 -0.01 0.04 0.01 -0.01 -0.01 -0.02 0.00 7 6 0.01 0.00 -0.01 -0.08 -0.08 0.08 0.05 -0.09 0.07 8 6 0.01 0.00 -0.01 -0.10 0.04 -0.07 -0.06 0.07 -0.09 9 8 0.00 0.00 0.00 0.00 0.01 0.04 -0.01 0.05 0.05 10 6 -0.01 0.00 0.01 0.06 -0.01 -0.01 0.03 -0.01 -0.01 11 1 -0.38 -0.30 0.09 -0.37 -0.16 0.08 0.13 0.07 -0.03 12 1 -0.01 0.02 0.00 0.00 0.07 -0.01 0.00 0.00 0.00 13 1 -0.37 0.17 0.05 -0.40 0.06 0.07 -0.01 0.02 0.00 14 1 0.40 0.32 -0.07 -0.03 -0.05 0.01 -0.06 -0.06 0.01 15 1 0.50 -0.22 -0.07 -0.32 0.18 0.03 0.12 -0.08 -0.02 16 1 0.07 0.02 0.06 -0.39 -0.05 -0.01 0.64 -0.32 -0.02 17 1 -0.01 0.03 0.01 -0.20 -0.20 -0.30 -0.39 -0.16 -0.43 18 1 0.02 0.01 0.00 -0.06 0.05 -0.04 -0.04 0.05 -0.05 19 1 -0.01 -0.01 -0.02 0.14 0.08 0.03 0.07 0.04 -0.02 20 1 -0.01 -0.02 -0.01 0.00 0.08 0.04 0.02 0.06 0.03 34 35 36 A A A Frequencies -- 1333.3268 1363.1066 1385.9026 Red. masses -- 2.1292 2.1631 1.3071 Frc consts -- 2.2301 2.3680 1.4792 IR Inten -- 10.2906 0.5712 13.8911 Dip. str. -- 30.7902 1.6718 39.9864 Rot. str. -- 6.0426 -1.3204 2.6525 E-M angle -- 68.1722 97.6232 83.9412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 0.02 -0.07 -0.05 0.02 0.04 0.04 -0.01 2 6 -0.01 0.05 0.00 -0.02 0.17 -0.01 0.00 -0.02 0.00 3 6 0.07 -0.08 -0.01 0.08 -0.02 -0.01 -0.06 0.02 0.01 4 6 -0.01 -0.04 0.00 -0.15 -0.09 0.03 0.02 0.01 0.00 5 6 0.05 0.22 -0.02 -0.01 0.04 0.00 0.03 -0.06 0.01 6 6 0.06 -0.06 -0.01 0.16 -0.05 -0.02 -0.01 0.00 0.00 7 6 -0.12 -0.01 -0.01 0.01 0.00 0.00 -0.06 0.01 0.01 8 6 0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.07 0.00 -0.05 9 8 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.02 -0.01 10 6 -0.01 -0.02 0.02 0.00 0.00 0.00 -0.03 -0.04 0.03 11 1 0.20 0.16 -0.05 -0.15 -0.11 0.03 -0.16 -0.11 0.04 12 1 -0.01 0.04 0.00 0.06 -0.41 0.02 0.01 -0.09 0.00 13 1 -0.42 0.13 0.07 0.21 -0.08 -0.03 0.15 -0.07 -0.02 14 1 -0.35 -0.31 0.07 0.42 0.35 -0.08 0.08 0.05 -0.02 15 1 0.27 -0.15 -0.03 -0.51 0.24 0.07 -0.15 0.06 0.03 16 1 0.14 -0.10 -0.02 -0.02 0.00 0.00 0.56 -0.23 -0.06 17 1 0.32 0.22 0.35 0.00 0.01 0.00 0.45 0.19 0.34 18 1 0.02 0.02 -0.01 0.00 0.01 0.00 0.17 0.14 -0.09 19 1 0.06 0.03 -0.02 0.00 0.00 -0.01 0.20 0.16 -0.06 20 1 -0.06 -0.04 -0.01 0.00 0.00 0.00 0.08 0.01 0.09 37 38 39 A A A Frequencies -- 1420.1974 1467.7987 1488.4726 Red. masses -- 1.2859 1.8320 1.1590 Frc consts -- 1.5281 2.3254 1.5129 IR Inten -- 4.9067 12.1093 1.5481 Dip. str. -- 13.7832 32.9125 4.1492 Rot. str. -- -0.7284 16.0950 4.9495 E-M angle -- 93.4233 66.4533 69.2943 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.07 -0.03 0.02 0.04 0.01 -0.01 2 6 0.00 0.00 0.00 0.01 -0.05 0.00 -0.01 0.04 0.00 3 6 -0.03 0.00 0.00 0.08 0.01 -0.01 -0.04 -0.01 0.01 4 6 0.01 0.00 0.00 -0.05 0.01 0.01 0.03 -0.01 0.00 5 6 0.02 -0.01 0.00 -0.02 -0.07 0.00 -0.01 0.05 0.00 6 6 0.00 -0.01 0.00 0.02 0.05 -0.01 -0.02 -0.02 0.01 7 6 -0.05 0.01 0.00 0.13 -0.03 0.02 -0.01 0.00 -0.01 8 6 -0.01 -0.01 0.01 -0.12 -0.02 -0.08 0.03 -0.02 0.01 9 8 0.00 0.00 -0.01 -0.01 0.03 0.03 0.00 0.00 0.00 10 6 0.13 0.06 0.03 0.06 -0.01 0.05 0.02 -0.04 -0.01 11 1 -0.08 -0.06 0.02 0.22 0.20 -0.06 -0.09 -0.10 0.02 12 1 0.01 -0.07 0.00 -0.03 0.31 -0.02 0.02 -0.19 0.01 13 1 0.06 -0.03 -0.01 -0.14 0.11 0.02 0.09 -0.07 -0.01 14 1 0.01 0.00 0.00 0.06 0.11 -0.03 -0.03 -0.07 0.01 15 1 -0.05 0.01 0.01 0.03 0.05 -0.01 0.04 -0.05 0.00 16 1 0.25 -0.09 -0.02 -0.26 0.06 -0.03 -0.05 0.02 0.01 17 1 0.04 0.02 0.07 0.34 0.09 0.22 -0.08 0.02 -0.01 18 1 -0.57 -0.11 0.13 -0.22 0.38 -0.22 0.05 0.45 -0.33 19 1 -0.30 -0.37 -0.14 -0.07 -0.18 -0.36 -0.28 -0.31 0.06 20 1 -0.41 -0.15 -0.29 0.01 0.12 0.12 -0.16 0.51 0.34 40 41 42 A A A Frequencies -- 1499.0597 1513.4282 1540.2230 Red. masses -- 1.2598 1.8011 2.3356 Frc consts -- 1.6680 2.4306 3.2645 IR Inten -- 9.7964 19.8746 16.9438 Dip. str. -- 26.0709 52.3894 43.8868 Rot. str. -- -28.1932 -25.6221 -0.5279 E-M angle -- 168.4508 158.3357 92.0855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.01 0.05 -0.03 -0.01 0.11 0.12 -0.03 2 6 0.01 -0.06 0.00 0.00 0.07 -0.01 -0.11 0.00 0.02 3 6 0.05 0.01 -0.01 -0.06 -0.01 0.01 0.14 -0.10 -0.02 4 6 -0.04 0.02 0.01 0.04 -0.03 0.00 0.05 0.11 -0.01 5 6 0.02 -0.07 0.01 -0.02 0.07 -0.01 -0.15 -0.02 0.03 6 6 0.04 0.02 -0.01 -0.06 -0.01 0.01 0.07 -0.09 0.00 7 6 -0.03 0.02 0.00 0.12 -0.06 0.02 0.07 0.00 0.00 8 6 0.01 0.00 -0.01 -0.12 0.00 -0.10 -0.02 0.00 -0.02 9 8 0.00 0.00 0.00 -0.01 0.03 0.03 0.00 0.01 0.01 10 6 0.02 0.00 -0.04 0.04 0.02 -0.01 0.01 0.00 0.00 11 1 0.09 0.13 -0.03 -0.01 -0.09 0.01 -0.40 -0.25 0.09 12 1 -0.03 0.26 -0.02 0.05 -0.27 0.01 -0.13 -0.03 0.02 13 1 -0.12 0.09 0.01 0.18 -0.12 -0.02 -0.46 0.15 0.07 14 1 0.05 0.10 -0.01 -0.01 -0.08 -0.01 -0.38 -0.21 0.07 15 1 -0.08 0.08 0.01 0.18 -0.12 -0.03 -0.42 0.11 0.06 16 1 0.20 -0.05 0.00 -0.35 0.07 0.01 -0.03 0.03 0.00 17 1 0.02 0.03 0.02 0.31 0.09 0.16 0.06 0.02 0.03 18 1 0.32 -0.13 0.06 0.24 -0.25 0.19 0.03 -0.02 0.02 19 1 -0.16 -0.08 0.60 0.03 0.06 0.42 0.00 0.00 0.04 20 1 -0.46 0.26 0.02 -0.36 -0.03 -0.16 -0.05 -0.01 -0.02 43 44 45 A A A Frequencies -- 1638.7908 1661.2251 3044.5377 Red. masses -- 5.5394 5.5152 1.0355 Frc consts -- 8.7652 8.9675 5.6552 IR Inten -- 0.3528 6.6666 28.4656 Dip. str. -- 0.8588 16.0098 37.2998 Rot. str. -- -0.1894 -0.4871 -1.9133 E-M angle -- 94.0995 98.5983 94.7040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.21 0.03 0.25 0.09 -0.05 0.00 0.00 0.00 2 6 -0.04 0.35 -0.02 -0.13 -0.01 0.02 0.00 0.00 0.00 3 6 0.09 -0.19 0.00 0.27 -0.04 -0.04 0.00 0.00 0.00 4 6 0.08 0.20 -0.03 -0.28 -0.12 0.06 0.00 0.00 0.00 5 6 0.04 -0.31 0.02 0.22 0.02 -0.04 0.00 0.00 0.00 6 6 -0.12 0.18 0.00 -0.30 0.06 0.05 0.00 0.00 0.00 7 6 -0.03 0.04 -0.01 -0.04 -0.01 0.01 0.00 0.00 0.00 8 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 11 1 0.26 -0.01 -0.04 -0.19 -0.25 0.06 0.00 0.00 0.00 12 1 0.07 -0.47 0.03 -0.14 -0.02 0.03 0.00 0.00 0.00 13 1 -0.22 -0.08 0.05 -0.25 0.20 0.03 0.00 0.00 0.00 14 1 -0.28 -0.06 0.05 0.27 0.32 -0.06 0.00 0.00 0.00 15 1 0.30 0.01 -0.05 0.36 -0.23 -0.04 0.00 0.00 0.00 16 1 0.23 -0.04 -0.01 0.00 -0.03 -0.01 -0.01 -0.01 0.01 17 1 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.01 0.02 -0.03 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.33 0.49 19 1 -0.01 -0.01 0.00 0.01 0.01 0.00 0.42 -0.45 0.06 20 1 0.00 0.01 0.00 0.00 0.00 0.00 0.12 0.30 -0.41 46 47 48 A A A Frequencies -- 3104.2637 3110.8494 3114.8964 Red. masses -- 1.0899 1.0878 1.1022 Frc consts -- 6.1881 6.2024 6.3008 IR Inten -- 4.8827 43.0727 26.7979 Dip. str. -- 6.2749 55.2370 34.3214 Rot. str. -- -3.0818 12.7417 -7.7480 E-M angle -- 99.0074 68.4444 93.2348 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.03 0.02 -0.02 -0.06 0.04 0.00 0.00 0.00 8 6 0.03 0.04 -0.05 -0.01 -0.02 0.02 0.00 0.01 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 0.02 0.00 0.01 -0.01 -0.04 0.08 0.03 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 16 1 0.10 0.33 -0.18 0.23 0.77 -0.43 -0.01 -0.04 0.02 17 1 -0.30 -0.51 0.64 0.11 0.20 -0.26 -0.04 -0.06 0.08 18 1 0.01 -0.02 -0.03 0.00 0.02 0.02 -0.01 -0.37 -0.57 19 1 -0.08 0.08 -0.01 0.08 -0.08 0.01 0.50 -0.50 0.08 20 1 0.06 0.14 -0.20 -0.04 -0.10 0.13 -0.03 -0.03 0.07 49 50 51 A A A Frequencies -- 3132.9704 3173.6633 3181.9171 Red. masses -- 1.1022 1.0870 1.0873 Frc consts -- 6.3744 6.4504 6.4858 IR Inten -- 45.5050 10.2202 0.8232 Dip. str. -- 57.9442 12.8472 1.0321 Rot. str. -- 5.6256 -0.1513 -0.2657 E-M angle -- 88.4314 90.8012 102.0338 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.03 0.00 -0.01 0.01 0.00 2 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 0.01 -0.01 3 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.05 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.03 0.06 -0.01 0.01 0.03 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.28 0.38 0.02 0.07 -0.09 0.00 12 1 0.00 0.00 0.00 0.24 0.03 -0.04 -0.53 -0.07 0.10 13 1 0.00 0.00 0.00 -0.07 -0.16 0.02 0.25 0.62 -0.09 14 1 0.00 0.00 0.00 -0.03 0.05 0.00 0.16 -0.21 -0.02 15 1 0.00 0.00 0.00 -0.30 -0.75 0.12 -0.15 -0.36 0.06 16 1 0.02 0.06 -0.04 -0.01 -0.02 0.01 0.00 -0.01 0.01 17 1 0.11 0.18 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.25 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.19 0.19 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.19 0.46 -0.62 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3191.5814 3201.9725 3208.8723 Red. masses -- 1.0915 1.0940 1.0975 Frc consts -- 6.5506 6.6084 6.6583 IR Inten -- 30.6553 35.0827 17.0533 Dip. str. -- 38.3184 43.7102 21.2013 Rot. str. -- -0.3698 -0.5769 1.6408 E-M angle -- 90.3544 90.7654 84.6137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 -0.03 0.04 0.00 -0.02 0.03 0.00 2 6 0.03 0.00 -0.01 -0.04 -0.01 0.01 -0.04 0.00 0.01 3 6 0.01 0.04 -0.01 0.01 0.00 0.00 -0.02 -0.04 0.01 4 6 0.02 -0.02 0.00 -0.04 0.05 0.00 0.03 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.03 0.00 0.01 0.02 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.36 -0.47 -0.02 0.32 -0.42 -0.02 0.20 -0.27 -0.01 12 1 -0.40 -0.04 0.07 0.47 0.06 -0.09 0.48 0.06 -0.09 13 1 -0.18 -0.46 0.07 -0.03 -0.07 0.01 0.19 0.46 -0.07 14 1 -0.20 0.27 0.02 0.40 -0.53 -0.04 -0.37 0.48 0.04 15 1 -0.13 -0.31 0.05 -0.07 -0.18 0.03 -0.04 -0.10 0.02 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 134.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 488.159472388.747192660.58412 X 0.99990 0.01057 0.00891 Y -0.01028 0.99942 -0.03233 Z -0.00924 0.03224 0.99944 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17743 0.03626 0.03255 Rotational constants (GHZ): 3.69703 0.75552 0.67833 Zero-point vibrational energy 438213.7 (Joules/Mol) 104.73559 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.30 148.93 233.73 291.81 396.25 (Kelvin) 461.84 538.38 601.39 658.87 787.03 899.42 908.60 1027.28 1097.45 1134.59 1195.91 1245.53 1265.70 1343.06 1404.98 1413.50 1445.20 1458.44 1500.03 1517.93 1555.91 1597.09 1681.79 1690.54 1714.95 1740.12 1775.05 1849.83 1918.36 1961.20 1994.00 2043.34 2111.83 2141.58 2156.81 2177.48 2216.03 2357.85 2390.13 4380.41 4466.34 4475.81 4481.64 4507.64 4566.19 4578.06 4591.97 4606.92 4616.85 Zero-point correction= 0.166907 (Hartree/Particle) Thermal correction to Energy= 0.175609 Thermal correction to Enthalpy= 0.176553 Thermal correction to Gibbs Free Energy= 0.132880 Sum of electronic and zero-point Energies= -424.034114 Sum of electronic and thermal Energies= -424.025412 Sum of electronic and thermal Enthalpies= -424.024468 Sum of electronic and thermal Free Energies= -424.068140 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.196 33.545 91.916 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.592 Rotational 0.889 2.981 29.519 Vibrational 108.419 27.584 21.806 Vibration 1 0.597 1.973 4.413 Vibration 2 0.605 1.946 3.387 Vibration 3 0.623 1.888 2.521 Vibration 4 0.639 1.836 2.107 Vibration 5 0.677 1.719 1.562 Vibration 6 0.706 1.633 1.305 Vibration 7 0.745 1.525 1.063 Vibration 8 0.781 1.431 0.899 Vibration 9 0.816 1.343 0.772 Vibration 10 0.902 1.146 0.550 Q Log10(Q) Ln(Q) Total Bot 0.757577D-61 -61.120573 -140.735321 Total V=0 0.447773D+16 15.651057 36.037892 Vib (Bot) 0.196905D-74 -74.705742 -172.016328 Vib (Bot) 1 0.336413D+01 0.526873 1.213171 Vib (Bot) 2 0.198127D+01 0.296945 0.683740 Vib (Bot) 3 0.124353D+01 0.094656 0.217953 Vib (Bot) 4 0.982066D+00 -0.007859 -0.018097 Vib (Bot) 5 0.699777D+00 -0.155040 -0.356994 Vib (Bot) 6 0.585275D+00 -0.232640 -0.535674 Vib (Bot) 7 0.485145D+00 -0.314128 -0.723307 Vib (Bot) 8 0.420732D+00 -0.375994 -0.865759 Vib (Bot) 9 0.372056D+00 -0.429392 -0.988712 Vib (Bot) 10 0.287708D+00 -0.541047 -1.245808 Vib (V=0) 0.116383D+03 2.065889 4.756884 Vib (V=0) 1 0.390109D+01 0.591186 1.361256 Vib (V=0) 2 0.254339D+01 0.405413 0.933499 Vib (V=0) 3 0.184029D+01 0.264885 0.609921 Vib (V=0) 4 0.160202D+01 0.204669 0.471267 Vib (V=0) 5 0.136005D+01 0.133555 0.307522 Vib (V=0) 6 0.126977D+01 0.103725 0.238836 Vib (V=0) 7 0.119668D+01 0.077979 0.179553 Vib (V=0) 8 0.115346D+01 0.062004 0.142770 Vib (V=0) 9 0.112324D+01 0.050472 0.116215 Vib (V=0) 10 0.107687D+01 0.032162 0.074056 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.610194D+08 7.785468 17.926703 Rotational 0.630523D+06 5.799701 13.354305 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008362 -0.000001596 -0.000003221 2 6 -0.000003001 0.000007027 0.000001915 3 6 -0.000006552 -0.000002884 0.000003067 4 6 0.000000286 -0.000002145 -0.000001852 5 6 -0.000002537 0.000004531 0.000001425 6 6 -0.000003072 -0.000002434 0.000005499 7 6 0.000015773 0.000005608 -0.000010742 8 6 0.000004944 -0.000004478 0.000013329 9 8 -0.000008362 -0.000005764 0.000002973 10 6 -0.000005319 0.000002626 -0.000003689 11 1 -0.000000965 0.000000248 0.000001362 12 1 0.000000694 -0.000001558 0.000001836 13 1 0.000002265 0.000000593 -0.000000863 14 1 0.000002564 -0.000001016 -0.000002643 15 1 -0.000001978 -0.000000412 0.000000497 16 1 -0.000000899 -0.000000821 -0.000001880 17 1 -0.000004607 0.000003411 -0.000006903 18 1 0.000002389 0.000000454 0.000000658 19 1 0.000000768 -0.000000790 0.000000511 20 1 -0.000000752 -0.000000601 -0.000001279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015773 RMS 0.000004467 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013460 RMS 0.000002884 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 --- 0.00184 0.00280 0.01640 0.01753 0.01762 Eigenvalues --- 0.02087 0.02304 0.02393 0.02478 0.02663 Eigenvalues --- 0.02802 0.02857 0.02904 0.03626 0.04501 Eigenvalues --- 0.04512 0.08714 0.10180 0.10537 0.11060 Eigenvalues --- 0.11587 0.12012 0.12368 0.12556 0.12851 Eigenvalues --- 0.13259 0.14291 0.15584 0.18915 0.19211 Eigenvalues --- 0.19404 0.19645 0.21458 0.23852 0.26335 Eigenvalues --- 0.29073 0.29807 0.31831 0.33723 0.33799 Eigenvalues --- 0.34017 0.34445 0.34755 0.34967 0.35615 Eigenvalues --- 0.35910 0.35983 0.36122 0.36617 0.41705 Eigenvalues --- 0.42396 0.46991 0.47069 0.50957 Angle between quadratic step and forces= 71.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028979 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63966 0.00000 0.00000 -0.00002 -0.00002 2.63964 R2 2.63783 0.00000 0.00000 0.00001 0.00001 2.63784 R3 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R4 2.64167 0.00000 0.00000 0.00001 0.00001 2.64168 R5 2.05212 0.00000 0.00000 0.00000 0.00000 2.05212 R6 2.63534 0.00000 0.00000 -0.00001 -0.00001 2.63533 R7 2.05258 0.00000 0.00000 0.00000 0.00000 2.05258 R8 2.64793 0.00000 0.00000 0.00001 0.00001 2.64795 R9 2.05121 0.00000 0.00000 0.00000 0.00000 2.05121 R10 2.64650 0.00000 0.00000 -0.00001 -0.00001 2.64650 R11 2.81740 0.00000 0.00000 -0.00003 -0.00003 2.81737 R12 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 R13 2.79382 0.00000 0.00000 -0.00001 -0.00001 2.79381 R14 2.72730 0.00001 0.00000 0.00008 0.00008 2.72738 R15 2.06318 0.00000 0.00000 0.00000 0.00000 2.06317 R16 2.72084 0.00000 0.00000 -0.00004 -0.00004 2.72080 R17 2.84551 0.00000 0.00000 0.00002 0.00002 2.84554 R18 2.06410 0.00000 0.00000 0.00001 0.00001 2.06411 R19 2.06911 0.00000 0.00000 0.00000 0.00000 2.06910 R20 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R21 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.09628 0.00000 0.00000 -0.00002 -0.00002 2.09626 A2 2.09649 0.00000 0.00000 0.00002 0.00002 2.09651 A3 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A4 2.08917 0.00000 0.00000 0.00001 0.00001 2.08919 A5 2.09677 0.00000 0.00000 0.00001 0.00001 2.09678 A6 2.09722 0.00000 0.00000 -0.00002 -0.00002 2.09720 A7 2.09815 0.00000 0.00000 0.00001 0.00001 2.09816 A8 2.09493 0.00000 0.00000 -0.00003 -0.00003 2.09491 A9 2.09009 0.00000 0.00000 0.00002 0.00002 2.09011 A10 2.09983 0.00000 0.00000 -0.00001 -0.00001 2.09981 A11 2.10810 0.00000 0.00000 -0.00003 -0.00003 2.10807 A12 2.07511 0.00000 0.00000 0.00004 0.00004 2.07515 A13 2.08151 0.00000 0.00000 0.00000 0.00000 2.08151 A14 2.10937 0.00001 0.00000 0.00003 0.00003 2.10939 A15 2.09216 -0.00001 0.00000 -0.00002 -0.00002 2.09214 A16 2.10136 0.00000 0.00000 0.00001 0.00001 2.10137 A17 2.09353 0.00000 0.00000 0.00001 0.00001 2.09354 A18 2.08829 0.00000 0.00000 -0.00002 -0.00002 2.08827 A19 2.13427 0.00001 0.00000 0.00013 0.00013 2.13440 A20 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 A21 2.01010 0.00000 0.00000 -0.00003 -0.00003 2.01007 A22 2.03850 -0.00001 0.00000 -0.00005 -0.00005 2.03845 A23 1.99101 0.00000 0.00000 -0.00003 -0.00003 1.99098 A24 2.13738 0.00000 0.00000 -0.00001 -0.00001 2.13737 A25 2.02954 0.00001 0.00000 0.00005 0.00005 2.02960 A26 2.03516 0.00000 0.00000 0.00001 0.00001 2.03517 A27 1.97939 0.00000 0.00000 0.00008 0.00008 1.97947 A28 2.02458 -0.00001 0.00000 -0.00008 -0.00008 2.02450 A29 1.92589 0.00000 0.00000 -0.00002 -0.00002 1.92587 A30 1.92884 0.00000 0.00000 -0.00002 -0.00002 1.92881 A31 1.93169 0.00000 0.00000 0.00002 0.00002 1.93170 A32 1.88544 0.00000 0.00000 0.00002 0.00002 1.88547 A33 1.89847 0.00000 0.00000 0.00000 0.00000 1.89848 A34 1.89241 0.00000 0.00000 0.00000 0.00000 1.89240 D1 -0.00221 0.00000 0.00000 0.00005 0.00005 -0.00216 D2 -3.13689 0.00000 0.00000 0.00006 0.00006 -3.13682 D3 3.13356 0.00000 0.00000 0.00001 0.00001 3.13357 D4 -0.00112 0.00000 0.00000 0.00002 0.00002 -0.00109 D5 -0.00731 0.00000 0.00000 -0.00004 -0.00004 -0.00735 D6 3.13489 0.00000 0.00000 -0.00003 -0.00003 3.13486 D7 3.14009 0.00000 0.00000 -0.00001 -0.00001 3.14008 D8 -0.00090 0.00000 0.00000 0.00001 0.00001 -0.00089 D9 0.00552 0.00000 0.00000 -0.00001 -0.00001 0.00551 D10 -3.13112 0.00000 0.00000 -0.00002 -0.00002 -3.13115 D11 3.14019 0.00000 0.00000 -0.00003 -0.00003 3.14017 D12 0.00355 0.00000 0.00000 -0.00003 -0.00003 0.00352 D13 0.00067 0.00000 0.00000 -0.00003 -0.00003 0.00064 D14 -3.12218 0.00000 0.00000 0.00001 0.00001 -3.12218 D15 3.13733 0.00000 0.00000 -0.00002 -0.00002 3.13730 D16 0.01447 0.00000 0.00000 0.00001 0.00001 0.01449 D17 -0.01007 0.00000 0.00000 0.00004 0.00004 -0.01003 D18 3.11315 0.00000 0.00000 0.00015 0.00015 3.11329 D19 3.11313 0.00000 0.00000 0.00000 0.00000 3.11313 D20 -0.04683 0.00000 0.00000 0.00011 0.00011 -0.04673 D21 0.01339 0.00000 0.00000 0.00000 0.00000 0.01339 D22 -3.12880 0.00000 0.00000 -0.00002 -0.00002 -3.12882 D23 -3.11001 0.00000 0.00000 -0.00011 -0.00011 -3.11012 D24 0.03098 0.00000 0.00000 -0.00012 -0.00012 0.03086 D25 -0.87273 0.00000 0.00000 0.00048 0.00048 -0.87225 D26 0.33140 0.00000 0.00000 0.00048 0.00048 0.33187 D27 2.75074 0.00000 0.00000 0.00038 0.00038 2.75112 D28 2.25038 0.00000 0.00000 0.00058 0.00058 2.25096 D29 -2.82868 0.00000 0.00000 0.00059 0.00059 -2.82809 D30 -0.40934 0.00000 0.00000 0.00049 0.00049 -0.40885 D31 -2.64282 0.00000 0.00000 -0.00004 -0.00004 -2.64286 D32 0.03342 0.00000 0.00000 -0.00016 -0.00016 0.03326 D33 0.00959 0.00000 0.00000 0.00007 0.00007 0.00966 D34 2.68583 0.00000 0.00000 -0.00005 -0.00005 2.68577 D35 1.66556 0.00000 0.00000 -0.00004 -0.00004 1.66552 D36 -2.53340 0.00000 0.00000 -0.00003 -0.00003 -2.53344 D37 -0.43675 0.00000 0.00000 -0.00004 -0.00004 -0.43680 D38 2.86933 0.00000 0.00000 0.00001 0.00001 2.86934 D39 -1.32964 0.00000 0.00000 0.00002 0.00002 -1.32962 D40 0.76701 0.00000 0.00000 0.00001 0.00001 0.76702 D41 -1.01190 0.00000 0.00000 0.00005 0.00005 -1.01185 D42 1.07232 0.00000 0.00000 0.00005 0.00005 1.07238 D43 -3.11421 0.00000 0.00000 0.00004 0.00004 -3.11417 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001031 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-5.980518D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0861 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3979 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3946 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0862 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4012 -DE/DX = 0.0 ! ! R9 R(4,14) 1.0855 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4005 -DE/DX = 0.0 ! ! R11 R(5,7) 1.4909 -DE/DX = 0.0 ! ! R12 R(6,15) 1.0871 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4784 -DE/DX = 0.0 ! ! R14 R(7,9) 1.4432 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0918 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4398 -DE/DX = 0.0 ! ! R17 R(8,10) 1.5058 -DE/DX = 0.0 ! ! R18 R(8,17) 1.0923 -DE/DX = 0.0 ! ! R19 R(10,18) 1.0949 -DE/DX = 0.0 ! ! R20 R(10,19) 1.095 -DE/DX = 0.0 ! ! R21 R(10,20) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1078 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.1202 -DE/DX = 0.0 ! ! A3 A(6,1,11) 119.7712 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7008 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.1362 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.1618 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2151 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.0308 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.7535 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.3112 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.785 -DE/DX = 0.0 ! ! A12 A(5,4,14) 118.8952 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.2617 -DE/DX = 0.0 ! ! A14 A(4,5,7) 120.858 -DE/DX = 0.0 ! ! A15 A(6,5,7) 119.872 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.399 -DE/DX = 0.0 ! ! A17 A(1,6,15) 119.9505 -DE/DX = 0.0 ! ! A18 A(5,6,15) 119.6504 -DE/DX = 0.0 ! ! A19 A(5,7,8) 122.2846 -DE/DX = 0.0 ! ! A20 A(5,7,9) 117.3346 -DE/DX = 0.0 ! ! A21 A(5,7,16) 115.17 -DE/DX = 0.0 ! ! A22 A(8,7,16) 116.7975 -DE/DX = 0.0 ! ! A23 A(9,7,16) 114.0767 -DE/DX = 0.0 ! ! A24 A(7,8,10) 122.463 -DE/DX = 0.0 ! ! A25 A(7,8,17) 116.2842 -DE/DX = 0.0 ! ! A26 A(9,8,10) 116.6061 -DE/DX = 0.0 ! ! A27 A(9,8,17) 113.4107 -DE/DX = 0.0 ! ! A28 A(10,8,17) 116.0 -DE/DX = 0.0 ! ! A29 A(8,10,18) 110.3452 -DE/DX = 0.0 ! ! A30 A(8,10,19) 110.5141 -DE/DX = 0.0 ! ! A31 A(8,10,20) 110.6775 -DE/DX = 0.0 ! ! A32 A(18,10,19) 108.0278 -DE/DX = 0.0 ! ! A33 A(18,10,20) 108.7745 -DE/DX = 0.0 ! ! A34 A(19,10,20) 108.4269 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1266 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -179.7304 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 179.5396 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) -0.0641 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.4188 -DE/DX = 0.0 ! ! D6 D(2,1,6,15) 179.6158 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) 179.9137 -DE/DX = 0.0 ! ! D8 D(11,1,6,15) -0.0516 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.3162 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) -179.4002 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 179.9199 -DE/DX = 0.0 ! ! D12 D(12,2,3,13) 0.2035 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0384 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -178.8879 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 179.7556 -DE/DX = 0.0 ! ! D16 D(13,3,4,14) 0.8293 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.577 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) 178.3702 -DE/DX = 0.0 ! ! D19 D(14,4,5,6) 178.3693 -DE/DX = 0.0 ! ! D20 D(14,4,5,7) -2.6834 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.7673 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) -179.2672 -DE/DX = 0.0 ! ! D23 D(7,5,6,1) -178.1906 -DE/DX = 0.0 ! ! D24 D(7,5,6,15) 1.7749 -DE/DX = 0.0 ! ! D25 D(4,5,7,8) -50.0037 -DE/DX = 0.0 ! ! D26 D(4,5,7,9) 18.9876 -DE/DX = 0.0 ! ! D27 D(4,5,7,16) 157.6059 -DE/DX = 0.0 ! ! D28 D(6,5,7,8) 128.9371 -DE/DX = 0.0 ! ! D29 D(6,5,7,9) -162.0715 -DE/DX = 0.0 ! ! D30 D(6,5,7,16) -23.4533 -DE/DX = 0.0 ! ! D31 D(5,7,8,10) -151.4224 -DE/DX = 0.0 ! ! D32 D(5,7,8,17) 1.9148 -DE/DX = 0.0 ! ! D33 D(16,7,8,10) 0.5495 -DE/DX = 0.0 ! ! D34 D(16,7,8,17) 153.8866 -DE/DX = 0.0 ! ! D35 D(7,8,10,18) 95.4297 -DE/DX = 0.0 ! ! D36 D(7,8,10,19) -145.1533 -DE/DX = 0.0 ! ! D37 D(7,8,10,20) -25.0241 -DE/DX = 0.0 ! ! D38 D(9,8,10,18) 164.4003 -DE/DX = 0.0 ! ! D39 D(9,8,10,19) -76.1827 -DE/DX = 0.0 ! ! D40 D(9,8,10,20) 43.9465 -DE/DX = 0.0 ! ! D41 D(17,8,10,18) -57.9774 -DE/DX = 0.0 ! ! D42 D(17,8,10,19) 61.4396 -DE/DX = 0.0 ! ! D43 D(17,8,10,20) -178.4312 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-9-4\Freq\RB3LYP\6-31G(d,p)\C9H10O1\SCAN-USER-1\19-Mar- 2014\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ,p) Freq\\rr methyl styrene jq411 VCD\\0,1\C,2.5215412245,1.137637472, -0.0764299469\C,3.0477579821,-0.1403531593,-0.2789492874\C,2.204413897 5,-1.2537391011,-0.2215444637\C,0.8425141346,-1.0903381101,0.030121588 1\C,0.3082874385,0.1900666324,0.2265945096\C,1.1591242444,1.301446774, 0.1794227297\C,-1.151583053,0.3819101241,0.4606359458\C,-2.1778960406, -0.2234519791,-0.4145605168\O,-1.9104077852,-0.767699327,0.8913048538\ C,-3.5333320886,0.3990857328,-0.6210008122\H,3.1718597255,2.0067563937 ,-0.1121078584\H,4.1083520265,-0.2686958453,-0.4736881225\H,2.60959462 69,-2.2507355362,-0.3685410292\H,0.1824304867,-1.9496140594,0.09447148 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POINCARE Job cpu time: 0 days 0 hours 34 minutes 37.8 seconds. File lengths (MBytes): RWF= 123 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 15:26:16 2014.