Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556958/Gau-17202.inp" -scrdir="/scratch/webmo-13362/556958/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17203. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 19-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------ C6H9OCl -chlorocyclohexanone enol in water ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 4 A7 3 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 Cl 3 B12 2 A11 1 D10 0 O 2 B13 3 A12 4 D11 0 H 14 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.5106 B2 1.34395 B3 1.50783 B4 1.53388 B5 1.5337 B6 1.1165 B7 1.11666 B8 1.11652 B9 1.11668 B10 1.11592 B11 1.11556 B12 1.72795 B13 1.36126 B14 0.97182 B15 1.11533 B16 1.11571 A1 121.49168 A2 123.76135 A3 112.30644 A4 112.94512 A5 110.09655 A6 110.05177 A7 110.07763 A8 110.12093 A9 109.95368 A10 108.04017 A11 118.76242 A12 122.58957 A13 108.51922 A14 107.81163 A15 109.15254 D1 -0.44475 D2 15.85787 D3 16.84331 D4 72.34579 D5 -169.66729 D6 73.40273 D7 -168.58802 D8 136.90176 D9 -105.87238 D10 -179.23439 D11 -179.45582 D12 0.02314 D13 -105.47555 D14 138.02185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5106 estimate D2E/DX2 ! ! R2 R(1,6) 1.5337 estimate D2E/DX2 ! ! R3 R(1,16) 1.1153 estimate D2E/DX2 ! ! R4 R(1,17) 1.1157 estimate D2E/DX2 ! ! R5 R(2,3) 1.344 estimate D2E/DX2 ! ! R6 R(2,14) 1.3613 estimate D2E/DX2 ! ! R7 R(3,4) 1.5078 estimate D2E/DX2 ! ! R8 R(3,13) 1.728 estimate D2E/DX2 ! ! R9 R(4,5) 1.5339 estimate D2E/DX2 ! ! R10 R(4,11) 1.1159 estimate D2E/DX2 ! ! R11 R(4,12) 1.1156 estimate D2E/DX2 ! ! R12 R(5,6) 1.5315 estimate D2E/DX2 ! ! R13 R(5,9) 1.1165 estimate D2E/DX2 ! ! R14 R(5,10) 1.1167 estimate D2E/DX2 ! ! R15 R(6,7) 1.1165 estimate D2E/DX2 ! ! R16 R(6,8) 1.1167 estimate D2E/DX2 ! ! R17 R(14,15) 0.9718 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.9451 estimate D2E/DX2 ! ! A2 A(2,1,16) 107.8116 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.1525 estimate D2E/DX2 ! ! A4 A(6,1,16) 110.4556 estimate D2E/DX2 ! ! A5 A(6,1,17) 108.8113 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.5162 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.4917 estimate D2E/DX2 ! ! A8 A(1,2,14) 115.9119 estimate D2E/DX2 ! ! A9 A(3,2,14) 122.5896 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.7613 estimate D2E/DX2 ! ! A11 A(2,3,13) 118.7624 estimate D2E/DX2 ! ! A12 A(4,3,13) 117.4657 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.3064 estimate D2E/DX2 ! ! A14 A(3,4,11) 109.9537 estimate D2E/DX2 ! ! A15 A(3,4,12) 108.0402 estimate D2E/DX2 ! ! A16 A(5,4,11) 108.5985 estimate D2E/DX2 ! ! A17 A(5,4,12) 110.188 estimate D2E/DX2 ! ! A18 A(11,4,12) 107.6506 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.4594 estimate D2E/DX2 ! ! A20 A(4,5,9) 110.0776 estimate D2E/DX2 ! ! A21 A(4,5,10) 110.1209 estimate D2E/DX2 ! ! A22 A(6,5,9) 109.1843 estimate D2E/DX2 ! ! A23 A(6,5,10) 110.7477 estimate D2E/DX2 ! ! A24 A(9,5,10) 107.2212 estimate D2E/DX2 ! ! A25 A(1,6,5) 109.5099 estimate D2E/DX2 ! ! A26 A(1,6,7) 110.0966 estimate D2E/DX2 ! ! A27 A(1,6,8) 110.0518 estimate D2E/DX2 ! ! A28 A(5,6,7) 109.2618 estimate D2E/DX2 ! ! A29 A(5,6,8) 110.6634 estimate D2E/DX2 ! ! A30 A(7,6,8) 107.2279 estimate D2E/DX2 ! ! A31 A(2,14,15) 108.5192 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 16.8433 estimate D2E/DX2 ! ! D2 D(6,1,2,14) -164.083 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -105.4755 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 73.5981 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 138.0218 estimate D2E/DX2 ! ! D6 D(17,1,2,14) -42.9045 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -47.8068 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 72.3458 estimate D2E/DX2 ! ! D9 D(2,1,6,8) -169.6673 estimate D2E/DX2 ! ! D10 D(16,1,6,5) 73.0192 estimate D2E/DX2 ! ! D11 D(16,1,6,7) -166.8282 estimate D2E/DX2 ! ! D12 D(16,1,6,8) -48.8412 estimate D2E/DX2 ! ! D13 D(17,1,6,5) -169.1786 estimate D2E/DX2 ! ! D14 D(17,1,6,7) -49.026 estimate D2E/DX2 ! ! D15 D(17,1,6,8) 68.961 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -0.4447 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -179.2344 estimate D2E/DX2 ! ! D18 D(14,2,3,4) -179.4558 estimate D2E/DX2 ! ! D19 D(14,2,3,13) 1.7545 estimate D2E/DX2 ! ! D20 D(1,2,14,15) -179.0393 estimate D2E/DX2 ! ! D21 D(3,2,14,15) 0.0231 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 15.8579 estimate D2E/DX2 ! ! D23 D(2,3,4,11) 136.9018 estimate D2E/DX2 ! ! D24 D(2,3,4,12) -105.8724 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -165.3379 estimate D2E/DX2 ! ! D26 D(13,3,4,11) -44.2941 estimate D2E/DX2 ! ! D27 D(13,3,4,12) 72.9318 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -46.6109 estimate D2E/DX2 ! ! D29 D(3,4,5,9) 73.4027 estimate D2E/DX2 ! ! D30 D(3,4,5,10) -168.588 estimate D2E/DX2 ! ! D31 D(11,4,5,6) -168.4303 estimate D2E/DX2 ! ! D32 D(11,4,5,9) -48.4167 estimate D2E/DX2 ! ! D33 D(11,4,5,10) 69.5926 estimate D2E/DX2 ! ! D34 D(12,4,5,6) 73.886 estimate D2E/DX2 ! ! D35 D(12,4,5,9) -166.1003 estimate D2E/DX2 ! ! D36 D(12,4,5,10) -48.0911 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 63.287 estimate D2E/DX2 ! ! D38 D(4,5,6,7) -57.3744 estimate D2E/DX2 ! ! D39 D(4,5,6,8) -175.2204 estimate D2E/DX2 ! ! D40 D(9,5,6,1) -57.2723 estimate D2E/DX2 ! ! D41 D(9,5,6,7) -177.9337 estimate D2E/DX2 ! ! D42 D(9,5,6,8) 64.2203 estimate D2E/DX2 ! ! D43 D(10,5,6,1) -175.1128 estimate D2E/DX2 ! ! D44 D(10,5,6,7) 64.2259 estimate D2E/DX2 ! ! D45 D(10,5,6,8) -53.6201 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 102 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.510605 3 6 0 1.146009 0.000000 2.212651 4 6 0 2.515349 -0.009730 1.581488 5 6 0 2.474193 0.368384 0.095509 6 6 0 1.351759 -0.409235 -0.597910 7 1 0 1.519025 -1.503799 -0.454642 8 1 0 1.358675 -0.214748 -1.697482 9 1 0 2.285454 1.463136 -0.016349 10 1 0 3.459551 0.152158 -0.383325 11 1 0 3.184720 0.707775 2.112898 12 1 0 2.946392 -1.030950 1.707086 13 17 0 1.063801 -0.020240 3.938528 14 8 0 -1.224252 0.019795 2.105462 15 1 0 -1.099030 0.033222 3.069092 16 1 0 -0.283335 1.023369 -0.341166 17 1 0 -0.783507 -0.704932 -0.366046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510605 0.000000 3 C 2.491819 1.343952 0.000000 4 C 2.971225 2.516366 1.507830 0.000000 5 C 2.503290 2.873993 2.526276 1.533883 0.000000 6 C 1.533695 2.537826 2.847641 2.502663 1.531463 7 H 2.185303 2.903626 3.084640 2.714908 2.172574 8 H 2.184848 3.490550 3.921796 3.483040 2.190717 9 H 2.713731 3.113785 2.899576 2.185239 1.116520 10 H 3.484047 3.946975 3.480620 2.185912 1.116676 11 H 3.886866 3.317551 2.160379 1.115916 2.165616 12 H 3.557840 3.127729 2.135377 1.115555 2.185929 13 Cl 4.079716 2.650829 1.727952 2.768166 4.112059 14 O 2.435602 1.361264 2.372766 3.776246 4.223733 15 H 3.260107 1.907316 2.403081 3.908779 4.660736 16 H 1.115328 2.134623 3.100369 3.549158 2.867691 17 H 1.115707 2.152354 3.296913 3.893410 3.460874 6 7 8 9 10 6 C 0.000000 7 H 1.116500 0.000000 8 H 1.116661 1.797781 0.000000 9 H 2.171583 3.095515 2.549592 0.000000 10 H 2.191802 2.552042 2.505057 1.797730 0.000000 11 H 3.457736 3.775958 4.324868 2.431654 2.572035 12 H 2.870957 2.633255 3.844231 3.102826 2.456194 13 Cl 4.562182 4.659197 5.647070 4.397033 4.944467 14 O 3.758739 4.049820 4.603141 4.347798 5.305618 15 H 4.432724 4.651166 5.368616 4.797847 5.719614 16 H 2.189019 3.106116 2.463478 2.626324 3.843173 17 H 2.168076 2.438789 2.569425 3.773768 4.328792 11 12 13 14 15 11 H 0.000000 12 H 1.801290 0.000000 13 Cl 2.891580 3.089502 0.000000 14 O 4.462332 4.319380 2.932050 0.000000 15 H 4.440704 4.399201 2.331655 0.971825 0.000000 16 H 4.260215 4.341279 4.606482 2.806862 3.643571 17 H 4.887507 4.279756 4.733994 2.613013 3.527690 16 17 16 H 0.000000 17 H 1.799393 0.000000 Stoichiometry C6H9ClO Framework group C1[X(C6H9ClO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423765 1.268934 -0.063709 2 6 0 0.052525 0.949674 -0.039898 3 6 0 0.495955 -0.318146 0.007109 4 6 0 -0.410916 -1.522020 0.049831 5 6 0 -1.851110 -1.180613 -0.352762 6 6 0 -2.297918 0.088784 0.378245 7 1 0 -2.202921 -0.067682 1.479638 8 1 0 -3.372272 0.307808 0.166763 9 1 0 -1.910862 -1.009817 -1.454522 10 1 0 -2.529613 -2.034582 -0.113314 11 1 0 -0.027027 -2.312573 -0.637862 12 1 0 -0.388400 -1.934907 1.085920 13 17 0 2.199857 -0.601912 0.051962 14 8 0 0.893281 2.019154 -0.088701 15 1 0 1.808623 1.692720 -0.083004 16 1 0 -1.688211 1.583024 -1.100710 17 1 0 -1.621768 2.135601 0.610446 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6701611 1.3997093 0.9569525 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of A symmetry. There are 142 symmetry adapted basis functions of A symmetry. 142 basis functions, 284 primitive gaussians, 142 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 451.1101730647 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.423765 1.268934 -0.063709 2 C 2 1.9255 1.100 0.052525 0.949674 -0.039898 3 C 3 1.9255 1.100 0.495955 -0.318146 0.007109 4 C 4 1.9255 1.100 -0.410916 -1.522020 0.049831 5 C 5 1.9255 1.100 -1.851110 -1.180613 -0.352762 6 C 6 1.9255 1.100 -2.297918 0.088784 0.378245 7 H 7 1.4430 1.100 -2.202921 -0.067682 1.479638 8 H 8 1.4430 1.100 -3.372272 0.307808 0.166763 9 H 9 1.4430 1.100 -1.910862 -1.009817 -1.454522 10 H 10 1.4430 1.100 -2.529613 -2.034582 -0.113314 11 H 11 1.4430 1.100 -0.027027 -2.312573 -0.637862 12 H 12 1.4430 1.100 -0.388400 -1.934907 1.085920 13 Cl 13 1.9735 1.100 2.199857 -0.601912 0.051962 14 O 14 1.7500 1.100 0.893281 2.019154 -0.088701 15 H 15 1.4430 1.100 1.808623 1.692720 -0.083004 16 H 16 1.4430 1.100 -1.688211 1.583024 -1.100710 17 H 17 1.4430 1.100 -1.621768 2.135601 0.610446 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 142 RedAO= T EigKep= 2.05D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5491827. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 402. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 1344 1286. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 402. Iteration 1 A^-1*A deviation from orthogonality is 7.92D-14 for 1002 978. Error on total polarization charges = 0.00873 SCF Done: E(RB3LYP) = -769.469025812 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0058 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.55478 -19.17915 -10.25141 -10.22656 -10.19829 Alpha occ. eigenvalues -- -10.19729 -10.18936 -10.18861 -9.47172 -7.23498 Alpha occ. eigenvalues -- -7.22627 -7.22596 -1.06273 -0.88189 -0.82229 Alpha occ. eigenvalues -- -0.74295 -0.72316 -0.62823 -0.60725 -0.55524 Alpha occ. eigenvalues -- -0.49901 -0.47465 -0.45594 -0.43361 -0.41657 Alpha occ. eigenvalues -- -0.41099 -0.39284 -0.37260 -0.35836 -0.34781 Alpha occ. eigenvalues -- -0.34248 -0.32666 -0.31927 -0.31248 -0.21376 Alpha virt. eigenvalues -- 0.03125 0.04289 0.09759 0.10063 0.12073 Alpha virt. eigenvalues -- 0.13013 0.16157 0.16608 0.16847 0.18530 Alpha virt. eigenvalues -- 0.19108 0.20572 0.22143 0.24121 0.25292 Alpha virt. eigenvalues -- 0.28496 0.32800 0.38975 0.40097 0.43845 Alpha virt. eigenvalues -- 0.44141 0.50157 0.51970 0.52990 0.53548 Alpha virt. eigenvalues -- 0.56201 0.58484 0.59188 0.62900 0.64118 Alpha virt. eigenvalues -- 0.65049 0.65964 0.68262 0.69601 0.73239 Alpha virt. eigenvalues -- 0.75560 0.79604 0.80053 0.83110 0.84015 Alpha virt. eigenvalues -- 0.85152 0.85851 0.86158 0.87378 0.88674 Alpha virt. eigenvalues -- 0.91087 0.92548 0.93648 0.94131 0.94576 Alpha virt. eigenvalues -- 1.00822 1.02679 1.03662 1.05400 1.06748 Alpha virt. eigenvalues -- 1.15591 1.17054 1.21631 1.24563 1.32935 Alpha virt. eigenvalues -- 1.36824 1.44787 1.51986 1.54015 1.56460 Alpha virt. eigenvalues -- 1.63701 1.66920 1.71435 1.72642 1.78685 Alpha virt. eigenvalues -- 1.82480 1.85388 1.85939 1.89142 1.91844 Alpha virt. eigenvalues -- 1.93237 1.95347 1.97307 1.99696 2.02686 Alpha virt. eigenvalues -- 2.13127 2.16423 2.20388 2.23416 2.33665 Alpha virt. eigenvalues -- 2.34733 2.36636 2.39530 2.40591 2.45429 Alpha virt. eigenvalues -- 2.49136 2.52200 2.56262 2.58221 2.68251 Alpha virt. eigenvalues -- 2.71950 2.82412 2.97971 3.06422 3.93368 Alpha virt. eigenvalues -- 4.08037 4.17416 4.25796 4.31789 4.44029 Alpha virt. eigenvalues -- 4.50035 4.62609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.114063 0.383109 -0.070890 -0.021628 -0.041265 0.350933 2 C 0.383109 4.546292 0.607477 -0.019084 -0.013742 -0.028999 3 C -0.070890 0.607477 5.318845 0.336856 -0.032775 -0.007797 4 C -0.021628 -0.019084 0.336856 5.060820 0.362587 -0.043602 5 C -0.041265 -0.013742 -0.032775 0.362587 5.019310 0.361481 6 C 0.350933 -0.028999 -0.007797 -0.043602 0.361481 5.027768 7 H -0.037847 -0.002995 0.000185 -0.004080 -0.042627 0.376952 8 H -0.030582 0.004192 0.000265 0.004938 -0.032949 0.369418 9 H -0.002920 -0.000739 -0.001181 -0.039672 0.377712 -0.044180 10 H 0.004855 0.000457 0.004416 -0.030816 0.368607 -0.033033 11 H -0.000183 0.001463 -0.038669 0.370632 -0.033817 0.006007 12 H 0.001361 -0.005073 -0.043765 0.364230 -0.028610 -0.006960 13 Cl 0.005515 -0.075333 0.186401 -0.061572 0.003976 -0.000180 14 O -0.053739 0.319236 -0.072029 0.003175 -0.000094 0.001953 15 H 0.006309 -0.025009 -0.012523 0.000511 -0.000023 -0.000226 16 H 0.357624 -0.034766 -0.003324 0.001122 -0.006184 -0.028163 17 H 0.358978 -0.034032 0.003391 -0.000094 0.005773 -0.034056 7 8 9 10 11 12 1 C -0.037847 -0.030582 -0.002920 0.004855 -0.000183 0.001361 2 C -0.002995 0.004192 -0.000739 0.000457 0.001463 -0.005073 3 C 0.000185 0.000265 -0.001181 0.004416 -0.038669 -0.043765 4 C -0.004080 0.004938 -0.039672 -0.030816 0.370632 0.364230 5 C -0.042627 -0.032949 0.377712 0.368607 -0.033817 -0.028610 6 C 0.376952 0.369418 -0.044180 -0.033033 0.006007 -0.006960 7 H 0.590754 -0.033038 0.005468 -0.003018 0.000104 0.003767 8 H -0.033038 0.586844 -0.003128 -0.003452 -0.000133 -0.000170 9 H 0.005468 -0.003128 0.593318 -0.033023 -0.005167 0.005029 10 H -0.003018 -0.003452 -0.033023 0.587878 -0.002027 -0.004116 11 H 0.000104 -0.000133 -0.005167 -0.002027 0.583003 -0.036509 12 H 0.003767 -0.000170 0.005029 -0.004116 -0.036509 0.590929 13 Cl -0.000108 0.000008 -0.000036 -0.000133 0.000362 0.003537 14 O -0.000016 -0.000037 -0.000047 0.000001 -0.000030 -0.000028 15 H -0.000002 0.000003 0.000000 -0.000000 -0.000003 -0.000009 16 H 0.004801 -0.004111 0.003621 -0.000152 0.000114 -0.000076 17 H -0.004564 -0.002210 0.000131 -0.000133 -0.000009 0.000123 13 14 15 16 17 1 C 0.005515 -0.053739 0.006309 0.357624 0.358978 2 C -0.075333 0.319236 -0.025009 -0.034766 -0.034032 3 C 0.186401 -0.072029 -0.012523 -0.003324 0.003391 4 C -0.061572 0.003175 0.000511 0.001122 -0.000094 5 C 0.003976 -0.000094 -0.000023 -0.006184 0.005773 6 C -0.000180 0.001953 -0.000226 -0.028163 -0.034056 7 H -0.000108 -0.000016 -0.000002 0.004801 -0.004564 8 H 0.000008 -0.000037 0.000003 -0.004111 -0.002210 9 H -0.000036 -0.000047 0.000000 0.003621 0.000131 10 H -0.000133 0.000001 -0.000000 -0.000152 -0.000133 11 H 0.000362 -0.000030 -0.000003 0.000114 -0.000009 12 H 0.003537 -0.000028 -0.000009 -0.000076 0.000123 13 Cl 16.979835 -0.011604 0.032945 -0.000100 -0.000127 14 O -0.011604 8.220705 0.235867 0.001707 0.001299 15 H 0.032945 0.235867 0.330637 -0.000208 -0.000106 16 H -0.000100 0.001707 -0.000208 0.574086 -0.032676 17 H -0.000127 0.001299 -0.000106 -0.032676 0.577213 Mulliken charges: 1 1 C -0.323692 2 C 0.377546 3 C -0.174884 4 C -0.284325 5 C -0.267361 6 C -0.267315 7 H 0.146263 8 H 0.144141 9 H 0.144814 10 H 0.143690 11 H 0.154861 12 H 0.156341 13 Cl -0.063387 14 O -0.646316 15 H 0.431838 16 H 0.166685 17 H 0.161100 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004094 2 C 0.377546 3 C -0.174884 4 C 0.026877 5 C 0.021143 6 C 0.023089 13 Cl -0.063387 14 O -0.214478 Electronic spatial extent (au): = 1197.3775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7896 Y= -0.6130 Z= -0.0397 Tot= 1.8921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.9385 YY= -57.1987 ZZ= -55.2554 XY= 1.7706 XZ= -0.1036 YZ= 0.0810 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8590 YY= -2.4011 ZZ= -0.4579 XY= 1.7706 XZ= -0.1036 YZ= 0.0810 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7248 YYY= -5.8568 ZZZ= -0.2683 XYY= 1.2265 XXY= 10.6674 XXZ= -0.8567 XZZ= 1.7130 YZZ= 1.7946 YYZ= 0.5289 XYZ= 0.3276 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -901.1763 YYYY= -539.8715 ZZZZ= -96.4234 XXXY= 20.0716 XXXZ= 0.8428 YYYX= 1.2591 YYYZ= 2.7508 ZZZX= 0.5943 ZZZY= -2.0438 XXYY= -229.0464 XXZZ= -175.2098 YYZZ= -100.7802 XXYZ= -1.8689 YYXZ= -1.6283 ZZXY= 0.1853 N-N= 4.511101730647D+02 E-N=-2.714512749421D+03 KE= 7.650162331583D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015164373 -0.001845082 -0.005712521 2 6 0.005652847 -0.000812981 0.004158513 3 6 0.003517699 0.002068458 -0.025705298 4 6 0.012246242 0.000763044 0.009751821 5 6 0.005907716 0.002909192 -0.007637395 6 6 0.003919690 -0.002557941 -0.008866648 7 1 -0.002584118 0.010888711 -0.001880079 8 1 -0.001622682 -0.002779490 0.012469391 9 1 0.002608506 -0.010814252 0.001739024 10 1 -0.010457671 0.002799851 0.006700545 11 1 -0.006178829 -0.009476518 -0.002653808 12 1 0.000477641 0.009829147 -0.001124977 13 17 0.002836853 -0.000481855 0.021975127 14 8 -0.006336111 -0.000440375 -0.011130187 15 1 -0.000392501 0.000347577 0.001980532 16 1 0.000932221 -0.009938799 0.000694308 17 1 0.004636869 0.009541311 0.005241652 ------------------------------------------------------------------- Cartesian Forces: Max 0.025705298 RMS 0.007868483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021819407 RMS 0.004924720 Search for a local minimum. Step number 1 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00522 0.00627 0.01197 0.01325 0.01766 Eigenvalues --- 0.02204 0.02987 0.03167 0.04190 0.04362 Eigenvalues --- 0.04942 0.05300 0.05766 0.06059 0.07256 Eigenvalues --- 0.07790 0.07799 0.09318 0.09361 0.09452 Eigenvalues --- 0.11750 0.12053 0.16000 0.18524 0.19066 Eigenvalues --- 0.24299 0.24993 0.24997 0.28116 0.28309 Eigenvalues --- 0.28510 0.30754 0.31189 0.31903 0.31905 Eigenvalues --- 0.31919 0.31921 0.31982 0.32003 0.32019 Eigenvalues --- 0.32042 0.32726 0.52693 0.53006 0.54234 RFO step: Lambda=-8.06977762D-03 EMin= 5.22474932D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03317095 RMS(Int)= 0.00050456 Iteration 2 RMS(Cart)= 0.00067293 RMS(Int)= 0.00008833 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00008833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85463 -0.00385 0.00000 -0.01121 -0.01118 2.84345 R2 2.89826 0.00014 0.00000 -0.00182 -0.00187 2.89639 R3 2.10766 -0.00957 0.00000 -0.02913 -0.02913 2.07854 R4 2.10838 -0.01100 0.00000 -0.03354 -0.03354 2.07484 R5 2.53970 0.00770 0.00000 0.01432 0.01439 2.55409 R6 2.57242 0.00205 0.00000 0.00383 0.00383 2.57625 R7 2.84939 -0.00024 0.00000 0.00012 0.00016 2.84954 R8 3.26536 0.02182 0.00000 0.06507 0.06507 3.33043 R9 2.89862 0.00083 0.00000 0.00063 0.00059 2.89921 R10 2.10878 -0.01106 0.00000 -0.03374 -0.03374 2.07503 R11 2.10809 -0.00894 0.00000 -0.02724 -0.02724 2.08086 R12 2.89405 0.00092 0.00000 0.00438 0.00434 2.89839 R13 2.10992 -0.01122 0.00000 -0.03428 -0.03428 2.07564 R14 2.11021 -0.01264 0.00000 -0.03865 -0.03865 2.07156 R15 2.10988 -0.01130 0.00000 -0.03454 -0.03454 2.07534 R16 2.11018 -0.01277 0.00000 -0.03905 -0.03905 2.07114 R17 1.83648 0.00192 0.00000 0.00356 0.00356 1.84005 A1 1.97126 -0.00301 0.00000 -0.01275 -0.01292 1.95834 A2 1.88167 0.00154 0.00000 0.01290 0.01300 1.89467 A3 1.90507 -0.00052 0.00000 -0.01006 -0.00997 1.89510 A4 1.92781 -0.00002 0.00000 -0.00285 -0.00274 1.92507 A5 1.89912 0.00416 0.00000 0.03418 0.03425 1.93337 A6 1.87651 -0.00221 0.00000 -0.02269 -0.02270 1.85381 A7 2.12043 0.00177 0.00000 0.01140 0.01139 2.13182 A8 2.02304 -0.01584 0.00000 -0.06366 -0.06366 1.95939 A9 2.13959 0.01407 0.00000 0.05230 0.05230 2.19190 A10 2.16004 0.00174 0.00000 0.01129 0.01128 2.17133 A11 2.07280 0.00546 0.00000 0.01887 0.01887 2.09166 A12 2.05016 -0.00720 0.00000 -0.03023 -0.03023 2.01993 A13 1.96012 -0.00455 0.00000 -0.01837 -0.01848 1.94164 A14 1.91905 0.00058 0.00000 -0.00374 -0.00361 1.91545 A15 1.88566 0.00294 0.00000 0.02628 0.02637 1.91203 A16 1.89540 0.00375 0.00000 0.02576 0.02581 1.92121 A17 1.92314 -0.00014 0.00000 -0.00510 -0.00490 1.91824 A18 1.87886 -0.00256 0.00000 -0.02568 -0.02563 1.85323 A19 1.91043 0.00280 0.00000 0.01946 0.01943 1.92986 A20 1.92122 -0.00029 0.00000 -0.01241 -0.01255 1.90867 A21 1.92197 -0.00269 0.00000 -0.01137 -0.01150 1.91048 A22 1.90562 -0.00149 0.00000 -0.00227 -0.00213 1.90350 A23 1.93291 0.00127 0.00000 0.01062 0.01064 1.94355 A24 1.87136 0.00034 0.00000 -0.00475 -0.00488 1.86648 A25 1.91131 0.00246 0.00000 0.01789 0.01779 1.92910 A26 1.92155 -0.00022 0.00000 -0.01250 -0.01262 1.90893 A27 1.92077 -0.00261 0.00000 -0.01098 -0.01110 1.90967 A28 1.90698 -0.00136 0.00000 -0.00168 -0.00151 1.90547 A29 1.93144 0.00146 0.00000 0.01231 0.01232 1.94376 A30 1.87148 0.00021 0.00000 -0.00570 -0.00585 1.86563 A31 1.89402 0.00119 0.00000 0.00708 0.00708 1.90109 D1 0.29397 -0.00092 0.00000 -0.01142 -0.01140 0.28258 D2 -2.86379 -0.00100 0.00000 -0.00844 -0.00844 -2.87223 D3 -1.84090 -0.00004 0.00000 -0.00865 -0.00861 -1.84951 D4 1.28453 -0.00012 0.00000 -0.00567 -0.00565 1.27888 D5 2.40894 0.00202 0.00000 0.01651 0.01651 2.42545 D6 -0.74882 0.00193 0.00000 0.01949 0.01947 -0.72936 D7 -0.83439 0.00165 0.00000 0.02515 0.02502 -0.80936 D8 1.26267 0.00139 0.00000 0.02655 0.02636 1.28904 D9 -2.96125 -0.00008 0.00000 0.00529 0.00526 -2.95599 D10 1.27443 0.00156 0.00000 0.03094 0.03090 1.30533 D11 -2.91170 0.00129 0.00000 0.03234 0.03224 -2.87946 D12 -0.85244 -0.00018 0.00000 0.01107 0.01114 -0.84130 D13 -2.95272 0.00135 0.00000 0.02226 0.02226 -2.93046 D14 -0.85566 0.00109 0.00000 0.02366 0.02360 -0.83206 D15 1.20360 -0.00038 0.00000 0.00239 0.00250 1.20610 D16 -0.00776 -0.00034 0.00000 0.00022 0.00037 -0.00740 D17 -3.12823 0.00017 0.00000 0.00474 0.00491 -3.12332 D18 -3.13209 0.00004 0.00000 -0.00185 -0.00186 -3.13395 D19 0.03062 0.00055 0.00000 0.00266 0.00268 0.03331 D20 -3.12483 0.00038 0.00000 0.00778 0.00777 -3.11705 D21 0.00040 0.00017 0.00000 0.01037 0.01038 0.01078 D22 0.27677 -0.00067 0.00000 -0.00929 -0.00932 0.26745 D23 2.38939 0.00146 0.00000 0.00855 0.00854 2.39793 D24 -1.84782 0.00040 0.00000 -0.00918 -0.00914 -1.85696 D25 -2.88569 -0.00102 0.00000 -0.01320 -0.01317 -2.89886 D26 -0.77308 0.00110 0.00000 0.00463 0.00470 -0.76838 D27 1.27290 0.00005 0.00000 -0.01309 -0.01299 1.25991 D28 -0.81351 0.00146 0.00000 0.02278 0.02266 -0.79086 D29 1.28112 0.00120 0.00000 0.02449 0.02429 1.30541 D30 -2.94242 -0.00021 0.00000 0.00418 0.00414 -2.93827 D31 -2.93966 0.00109 0.00000 0.02164 0.02167 -2.91799 D32 -0.84503 0.00083 0.00000 0.02335 0.02330 -0.82173 D33 1.21462 -0.00057 0.00000 0.00304 0.00315 1.21777 D34 1.28955 0.00205 0.00000 0.04037 0.04038 1.32994 D35 -2.89900 0.00179 0.00000 0.04208 0.04202 -2.85698 D36 -0.83935 0.00038 0.00000 0.02178 0.02187 -0.81748 D37 1.10457 0.00138 0.00000 -0.01539 -0.01567 1.08889 D38 -1.00137 0.00097 0.00000 -0.01005 -0.01020 -1.01158 D39 -3.05817 0.00068 0.00000 -0.00936 -0.00945 -3.06762 D40 -0.99959 0.00094 0.00000 -0.01072 -0.01088 -1.01047 D41 -3.10553 0.00053 0.00000 -0.00537 -0.00541 -3.11094 D42 1.12086 0.00024 0.00000 -0.00469 -0.00465 1.11620 D43 -3.05629 0.00069 0.00000 -0.00983 -0.00991 -3.06620 D44 1.12095 0.00028 0.00000 -0.00449 -0.00444 1.11651 D45 -0.93585 -0.00001 0.00000 -0.00380 -0.00369 -0.93953 Item Value Threshold Converged? Maximum Force 0.021819 0.000450 NO RMS Force 0.004925 0.000300 NO Maximum Displacement 0.132182 0.001800 NO RMS Displacement 0.033373 0.001200 NO Predicted change in Energy=-4.199297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011719 -0.005400 0.003448 2 6 0 0.012052 -0.001854 1.507943 3 6 0 1.167654 0.001877 2.208870 4 6 0 2.541392 -0.006276 1.587112 5 6 0 2.480006 0.358869 0.098268 6 6 0 1.342436 -0.400009 -0.596327 7 1 0 1.497395 -1.479550 -0.467190 8 1 0 1.333463 -0.206350 -1.675043 9 1 0 2.306461 1.438528 -0.004965 10 1 0 3.447475 0.144581 -0.370546 11 1 0 3.194451 0.696710 2.121025 12 1 0 2.995872 -1.001620 1.710617 13 17 0 1.124915 -0.022032 3.970575 14 8 0 -1.241200 0.013786 2.044303 15 1 0 -1.168978 0.038028 3.015029 16 1 0 -0.305903 0.995751 -0.344348 17 1 0 -0.800968 -0.690837 -0.332373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504687 0.000000 3 C 2.500972 1.351565 0.000000 4 C 3.004392 2.530582 1.507914 0.000000 5 C 2.519996 2.864978 2.510847 1.534196 0.000000 6 C 1.532704 2.521190 2.839223 2.521890 1.533761 7 H 2.161491 2.879405 3.076467 2.735073 2.159873 8 H 2.160376 3.452440 3.893024 3.484363 2.186016 9 H 2.731109 3.102886 2.874354 2.162721 1.098380 10 H 3.482584 3.918201 3.445481 2.162446 1.096222 11 H 3.905972 3.315346 2.144392 1.098061 2.171661 12 H 3.598957 3.153378 2.144212 1.101143 2.171801 13 Cl 4.126780 2.702485 1.762385 2.772643 4.120209 14 O 2.382663 1.363293 2.414498 3.810174 4.213492 15 H 3.226571 1.915133 2.472054 3.975897 4.682470 16 H 1.099914 2.127744 3.110961 3.583530 2.891854 17 H 1.097958 2.126608 3.288349 3.914641 3.471617 6 7 8 9 10 6 C 0.000000 7 H 1.098225 0.000000 8 H 1.095999 1.762618 0.000000 9 H 2.158534 3.063236 2.538013 0.000000 10 H 2.186034 2.539676 2.508768 1.763480 0.000000 11 H 3.466519 3.783512 4.323069 2.420465 2.564526 12 H 2.901341 2.686390 3.854706 3.061508 2.418463 13 Cl 4.587676 4.685814 5.652474 4.397067 4.926193 14 O 3.717436 4.004691 4.528894 4.337659 5.275631 15 H 4.420517 4.640952 5.321533 4.812530 5.725829 16 H 2.174549 3.064978 2.429674 2.671269 3.848770 17 H 2.179090 2.433662 2.567739 3.781204 4.329971 11 12 13 14 15 11 H 0.000000 12 H 1.758464 0.000000 13 Cl 2.867125 3.093135 0.000000 14 O 4.488571 4.369803 3.051279 0.000000 15 H 4.502513 4.486462 2.485683 0.973711 0.000000 16 H 4.291849 4.371967 4.658507 2.746760 3.598270 17 H 4.889562 4.322776 4.761479 2.517715 3.445545 16 17 16 H 0.000000 17 H 1.757786 0.000000 Stoichiometry C6H9ClO Framework group C1[X(C6H9ClO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468330 1.236123 -0.057998 2 6 0 0.009772 0.955165 -0.038997 3 6 0 0.502148 -0.302807 0.003435 4 6 0 -0.346027 -1.548859 0.045372 5 6 0 -1.798964 -1.245773 -0.343047 6 6 0 -2.294945 0.018415 0.369875 7 1 0 -2.203950 -0.120452 1.455478 8 1 0 -3.354367 0.205404 0.160417 9 1 0 -1.861251 -1.093040 -1.428972 10 1 0 -2.428640 -2.111105 -0.105539 11 1 0 0.074246 -2.306602 -0.629115 12 1 0 -0.311193 -1.984492 1.056078 13 17 0 2.244799 -0.561372 0.051530 14 8 0 0.753224 2.096939 -0.085900 15 1 0 1.697362 1.858919 -0.093809 16 1 0 -1.751560 1.552099 -1.072764 17 1 0 -1.669942 2.093494 0.597578 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5917023 1.3976703 0.9440509 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of A symmetry. There are 142 symmetry adapted basis functions of A symmetry. 142 basis functions, 284 primitive gaussians, 142 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 449.0732572135 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.468330 1.236123 -0.057998 2 C 2 1.9255 1.100 0.009772 0.955165 -0.038997 3 C 3 1.9255 1.100 0.502148 -0.302807 0.003435 4 C 4 1.9255 1.100 -0.346027 -1.548859 0.045372 5 C 5 1.9255 1.100 -1.798964 -1.245773 -0.343047 6 C 6 1.9255 1.100 -2.294945 0.018415 0.369875 7 H 7 1.4430 1.100 -2.203950 -0.120452 1.455478 8 H 8 1.4430 1.100 -3.354367 0.205404 0.160417 9 H 9 1.4430 1.100 -1.861251 -1.093040 -1.428972 10 H 10 1.4430 1.100 -2.428640 -2.111105 -0.105539 11 H 11 1.4430 1.100 0.074246 -2.306602 -0.629115 12 H 12 1.4430 1.100 -0.311193 -1.984492 1.056078 13 Cl 13 1.9735 1.100 2.244799 -0.561372 0.051530 14 O 14 1.7500 1.100 0.753224 2.096939 -0.085900 15 H 15 1.4430 1.100 1.697362 1.858919 -0.093809 16 H 16 1.4430 1.100 -1.751560 1.552099 -1.072764 17 H 17 1.4430 1.100 -1.669942 2.093494 0.597578 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 142 RedAO= T EigKep= 2.01D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/556958/Gau-17203.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999833 -0.000593 -0.000337 -0.018259 Ang= -2.09 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5532492. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 429. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1042 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 851. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1071 401. Error on total polarization charges = 0.00867 SCF Done: E(RB3LYP) = -769.473081590 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0057 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195533 -0.000070591 -0.001426269 2 6 0.005328716 0.000324455 0.005583506 3 6 -0.004798188 -0.000176550 -0.013056569 4 6 0.000268150 -0.000524707 0.002321681 5 6 -0.001156608 0.000796439 -0.001784826 6 6 0.001059073 -0.000358346 -0.000748479 7 1 -0.000122064 -0.000140733 -0.000284662 8 1 0.000773014 0.000434636 0.000265297 9 1 0.000334037 0.000067413 0.000072019 10 1 -0.000527152 -0.000603204 -0.000201844 11 1 -0.000602292 -0.000163166 -0.000118618 12 1 0.000186322 0.000402472 0.000388676 13 17 -0.001747530 -0.000248273 0.006462687 14 8 0.001240030 -0.000095557 0.000716316 15 1 -0.000227316 0.000191047 0.000921489 16 1 -0.000400859 -0.000131816 -0.000025652 17 1 0.000197136 0.000296480 0.000915247 ------------------------------------------------------------------- Cartesian Forces: Max 0.013056569 RMS 0.002503082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008939080 RMS 0.001350593 Search for a local minimum. Step number 2 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.06D-03 DEPred=-4.20D-03 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 5.0454D-01 6.1040D-01 Trust test= 9.66D-01 RLast= 2.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00519 0.00612 0.01201 0.01353 0.01822 Eigenvalues --- 0.02203 0.02982 0.03076 0.04197 0.04268 Eigenvalues --- 0.04914 0.05268 0.05742 0.06008 0.07318 Eigenvalues --- 0.07973 0.08022 0.09215 0.09327 0.09389 Eigenvalues --- 0.11784 0.12135 0.15979 0.18546 0.19063 Eigenvalues --- 0.23997 0.24743 0.26881 0.27435 0.28261 Eigenvalues --- 0.28329 0.29256 0.30944 0.31193 0.31904 Eigenvalues --- 0.31913 0.31920 0.31970 0.31995 0.32014 Eigenvalues --- 0.32037 0.33923 0.52690 0.52984 0.58207 RFO step: Lambda=-5.64797663D-04 EMin= 5.19226030D-03 Quartic linear search produced a step of 0.00911. Iteration 1 RMS(Cart)= 0.01286568 RMS(Int)= 0.00007526 Iteration 2 RMS(Cart)= 0.00009048 RMS(Int)= 0.00001624 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84345 0.00147 -0.00010 0.00336 0.00326 2.84671 R2 2.89639 0.00098 -0.00002 0.00443 0.00440 2.90079 R3 2.07854 -0.00000 -0.00027 -0.00152 -0.00178 2.07675 R4 2.07484 -0.00061 -0.00031 -0.00364 -0.00395 2.07089 R5 2.55409 -0.00894 0.00013 -0.01623 -0.01608 2.53801 R6 2.57625 -0.00029 0.00003 -0.00035 -0.00031 2.57594 R7 2.84954 -0.00074 0.00000 -0.00350 -0.00348 2.84606 R8 3.33043 0.00651 0.00059 0.02337 0.02397 3.35439 R9 2.89921 0.00179 0.00001 0.00701 0.00701 2.90622 R10 2.07503 -0.00052 -0.00031 -0.00338 -0.00369 2.07135 R11 2.08086 -0.00024 -0.00025 -0.00217 -0.00242 2.07844 R12 2.89839 -0.00093 0.00004 -0.00116 -0.00114 2.89725 R13 2.07564 0.00001 -0.00031 -0.00175 -0.00207 2.07357 R14 2.07156 -0.00026 -0.00035 -0.00282 -0.00317 2.06839 R15 2.07534 0.00009 -0.00031 -0.00150 -0.00182 2.07353 R16 2.07114 -0.00019 -0.00036 -0.00262 -0.00297 2.06816 R17 1.84005 0.00091 0.00003 0.00191 0.00194 1.84199 A1 1.95834 -0.00021 -0.00012 0.00147 0.00129 1.95963 A2 1.89467 -0.00009 0.00012 0.00097 0.00110 1.89578 A3 1.89510 -0.00033 -0.00009 -0.00795 -0.00802 1.88708 A4 1.92507 0.00025 -0.00002 0.00282 0.00282 1.92789 A5 1.93337 0.00049 0.00031 0.00443 0.00475 1.93812 A6 1.85381 -0.00013 -0.00021 -0.00214 -0.00237 1.85144 A7 2.13182 0.00027 0.00010 0.00126 0.00135 2.13317 A8 1.95939 0.00204 -0.00058 0.00516 0.00459 1.96397 A9 2.19190 -0.00231 0.00048 -0.00638 -0.00590 2.18600 A10 2.17133 0.00216 0.00010 0.00847 0.00857 2.17989 A11 2.09166 -0.00373 0.00017 -0.01361 -0.01343 2.07823 A12 2.01993 0.00157 -0.00028 0.00519 0.00492 2.02485 A13 1.94164 -0.00099 -0.00017 -0.00306 -0.00328 1.93836 A14 1.91545 0.00014 -0.00003 -0.00365 -0.00367 1.91178 A15 1.91203 0.00024 0.00024 0.00331 0.00357 1.91560 A16 1.92121 0.00043 0.00024 0.00121 0.00144 1.92265 A17 1.91824 0.00045 -0.00004 0.00438 0.00436 1.92260 A18 1.85323 -0.00023 -0.00023 -0.00211 -0.00235 1.85088 A19 1.92986 -0.00035 0.00018 0.00726 0.00740 1.93726 A20 1.90867 -0.00012 -0.00011 -0.00137 -0.00151 1.90715 A21 1.91048 0.00046 -0.00010 -0.00130 -0.00137 1.90910 A22 1.90350 0.00037 -0.00002 0.00265 0.00263 1.90613 A23 1.94355 -0.00037 0.00010 -0.00773 -0.00762 1.93593 A24 1.86648 0.00003 -0.00004 0.00032 0.00027 1.86675 A25 1.92910 -0.00109 0.00016 0.00266 0.00277 1.93187 A26 1.90893 0.00008 -0.00011 -0.00084 -0.00096 1.90797 A27 1.90967 0.00097 -0.00010 0.00369 0.00362 1.91329 A28 1.90547 0.00042 -0.00001 0.00205 0.00205 1.90752 A29 1.94376 -0.00019 0.00011 -0.00731 -0.00718 1.93657 A30 1.86563 -0.00015 -0.00005 -0.00029 -0.00035 1.86527 A31 1.90109 0.00055 0.00006 0.00379 0.00385 1.90495 D1 0.28258 -0.00003 -0.00010 -0.01050 -0.01060 0.27198 D2 -2.87223 -0.00010 -0.00008 -0.00730 -0.00735 -2.87958 D3 -1.84951 -0.00015 -0.00008 -0.01570 -0.01577 -1.86528 D4 1.27888 -0.00022 -0.00005 -0.01250 -0.01253 1.26635 D5 2.42545 0.00022 0.00015 -0.00949 -0.00935 2.41609 D6 -0.72936 0.00015 0.00018 -0.00629 -0.00610 -0.73546 D7 -0.80936 0.00011 0.00023 0.01540 0.01562 -0.79374 D8 1.28904 -0.00000 0.00024 0.01905 0.01928 1.30831 D9 -2.95599 0.00041 0.00005 0.02033 0.02037 -2.93562 D10 1.30533 0.00003 0.00028 0.01961 0.01990 1.32523 D11 -2.87946 -0.00008 0.00029 0.02327 0.02355 -2.85590 D12 -0.84130 0.00033 0.00010 0.02455 0.02465 -0.81665 D13 -2.93046 0.00033 0.00020 0.02143 0.02165 -2.90881 D14 -0.83206 0.00022 0.00021 0.02509 0.02530 -0.80676 D15 1.20610 0.00063 0.00002 0.02636 0.02639 1.23249 D16 -0.00740 0.00008 0.00000 0.00839 0.00841 0.00102 D17 -3.12332 -0.00003 0.00004 0.00569 0.00576 -3.11756 D18 -3.13395 0.00012 -0.00002 0.00465 0.00465 -3.12931 D19 0.03331 0.00001 0.00002 0.00195 0.00200 0.03531 D20 -3.11705 0.00017 0.00007 0.00535 0.00542 -3.11163 D21 0.01078 0.00012 0.00009 0.00876 0.00886 0.01964 D22 0.26745 -0.00015 -0.00008 -0.01105 -0.01112 0.25633 D23 2.39793 -0.00018 0.00008 -0.01405 -0.01397 2.38396 D24 -1.85696 -0.00023 -0.00008 -0.01679 -0.01687 -1.87383 D25 -2.89886 -0.00012 -0.00012 -0.00870 -0.00880 -2.90765 D26 -0.76838 -0.00015 0.00004 -0.01171 -0.01165 -0.78002 D27 1.25991 -0.00020 -0.00012 -0.01444 -0.01454 1.24537 D28 -0.79086 -0.00011 0.00021 0.01352 0.01373 -0.77713 D29 1.30541 0.00005 0.00022 0.02045 0.02066 1.32607 D30 -2.93827 0.00028 0.00004 0.01930 0.01934 -2.91894 D31 -2.91799 0.00009 0.00020 0.01937 0.01958 -2.89841 D32 -0.82173 0.00025 0.00021 0.02630 0.02651 -0.79521 D33 1.21777 0.00048 0.00003 0.02515 0.02519 1.24296 D34 1.32994 -0.00015 0.00037 0.01864 0.01901 1.34895 D35 -2.85698 0.00001 0.00038 0.02557 0.02594 -2.83104 D36 -0.81748 0.00024 0.00020 0.02442 0.02462 -0.79286 D37 1.08889 -0.00041 -0.00014 -0.01686 -0.01702 1.07187 D38 -1.01158 -0.00010 -0.00009 -0.01878 -0.01887 -1.03045 D39 -3.06762 -0.00006 -0.00009 -0.01532 -0.01542 -3.08304 D40 -1.01047 -0.00028 -0.00010 -0.02134 -0.02146 -1.03193 D41 -3.11094 0.00003 -0.00005 -0.02326 -0.02331 -3.13425 D42 1.11620 0.00007 -0.00004 -0.01981 -0.01986 1.09635 D43 -3.06620 -0.00033 -0.00009 -0.01878 -0.01889 -3.08509 D44 1.11651 -0.00002 -0.00004 -0.02070 -0.02074 1.09577 D45 -0.93953 0.00002 -0.00003 -0.01724 -0.01728 -0.95682 Item Value Threshold Converged? Maximum Force 0.008939 0.000450 NO RMS Force 0.001351 0.000300 NO Maximum Displacement 0.046007 0.001800 NO RMS Displacement 0.012876 0.001200 NO Predicted change in Energy=-2.871922D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013500 -0.008486 0.001882 2 6 0 0.015441 -0.001699 1.508002 3 6 0 1.165204 -0.000627 2.202149 4 6 0 2.541273 -0.004641 1.590046 5 6 0 2.482433 0.353812 0.095655 6 6 0 1.342602 -0.395283 -0.604496 7 1 0 1.495776 -1.475914 -0.491535 8 1 0 1.338123 -0.185667 -1.678649 9 1 0 2.323964 1.434281 -0.011643 10 1 0 3.445542 0.124518 -0.371115 11 1 0 3.182098 0.706388 2.124123 12 1 0 3.005224 -0.992712 1.724818 13 17 0 1.101971 -0.029745 3.975851 14 8 0 -1.233324 0.015585 2.054269 15 1 0 -1.156986 0.046873 3.025508 16 1 0 -0.320656 0.987110 -0.347659 17 1 0 -0.800380 -0.699588 -0.320807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506413 0.000000 3 C 2.496113 1.343055 0.000000 4 C 3.008180 2.527166 1.506072 0.000000 5 C 2.523834 2.864815 2.509589 1.537907 0.000000 6 C 1.535031 2.525651 2.839803 2.530895 1.533157 7 H 2.162110 2.891859 3.088962 2.755121 2.160134 8 H 2.163900 3.455153 3.889054 3.487795 2.179138 9 H 2.746907 3.114585 2.881416 2.164053 1.097287 10 H 3.481636 3.913132 3.440536 2.163455 1.094544 11 H 3.902153 3.302833 2.138649 1.096109 2.174517 12 H 3.612465 3.157201 2.144237 1.099863 2.177294 13 Cl 4.127609 2.696592 1.775067 2.786447 4.136268 14 O 2.387643 1.363128 2.403137 3.803090 4.213955 15 H 3.233100 1.918272 2.464294 3.967408 4.682267 16 H 1.098970 2.129363 3.112062 3.595680 2.907732 17 H 1.095870 2.120650 3.273741 3.911644 3.472745 6 7 8 9 10 6 C 0.000000 7 H 1.097262 0.000000 8 H 1.094425 1.760350 0.000000 9 H 2.159132 3.063564 2.524881 0.000000 10 H 2.178765 2.525365 2.499416 1.761430 0.000000 11 H 3.470272 3.801025 4.319385 2.414066 2.575691 12 H 2.923514 2.724727 3.874808 3.060998 2.415578 13 Cl 4.601206 4.712115 5.661577 4.420039 4.940874 14 O 3.724679 4.019163 4.537347 4.351434 5.271255 15 H 4.429488 4.661075 5.329985 4.823505 5.720694 16 H 2.177935 3.063758 2.428680 2.703125 3.863789 17 H 2.182992 2.429849 2.584772 3.796117 4.325452 11 12 13 14 15 11 H 0.000000 12 H 1.754329 0.000000 13 Cl 2.880576 3.101101 0.000000 14 O 4.469680 4.369266 3.024588 0.000000 15 H 4.480525 4.482915 2.451919 0.974737 0.000000 16 H 4.296254 4.390482 4.663754 2.747013 3.600243 17 H 4.880019 4.330488 4.746462 2.517915 3.447056 16 17 16 H 0.000000 17 H 1.753798 0.000000 Stoichiometry C6H9ClO Framework group C1[X(C6H9ClO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459764 1.247905 -0.054095 2 6 0 0.016342 0.947574 -0.040159 3 6 0 0.491290 -0.307951 0.003192 4 6 0 -0.359402 -1.550173 0.041372 5 6 0 -1.815865 -1.234458 -0.338363 6 6 0 -2.304054 0.036742 0.366117 7 1 0 -2.228641 -0.099026 1.452333 8 1 0 -3.358133 0.228066 0.142337 9 1 0 -1.884753 -1.094500 -1.424505 10 1 0 -2.450668 -2.089594 -0.085787 11 1 0 0.055339 -2.299625 -0.642562 12 1 0 -0.318009 -1.998401 1.044905 13 17 0 2.246955 -0.564763 0.053708 14 8 0 0.779378 2.076091 -0.088563 15 1 0 1.721040 1.824845 -0.104702 16 1 0 -1.740663 1.580487 -1.063164 17 1 0 -1.640064 2.102161 0.608226 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6115029 1.3897632 0.9426516 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of A symmetry. There are 142 symmetry adapted basis functions of A symmetry. 142 basis functions, 284 primitive gaussians, 142 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 448.9421403323 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.459764 1.247905 -0.054095 2 C 2 1.9255 1.100 0.016342 0.947574 -0.040159 3 C 3 1.9255 1.100 0.491290 -0.307951 0.003192 4 C 4 1.9255 1.100 -0.359402 -1.550173 0.041372 5 C 5 1.9255 1.100 -1.815865 -1.234458 -0.338363 6 C 6 1.9255 1.100 -2.304054 0.036742 0.366117 7 H 7 1.4430 1.100 -2.228641 -0.099026 1.452333 8 H 8 1.4430 1.100 -3.358133 0.228066 0.142337 9 H 9 1.4430 1.100 -1.884753 -1.094500 -1.424505 10 H 10 1.4430 1.100 -2.450668 -2.089594 -0.085787 11 H 11 1.4430 1.100 0.055339 -2.299625 -0.642562 12 H 12 1.4430 1.100 -0.318009 -1.998401 1.044905 13 Cl 13 1.9735 1.100 2.246955 -0.564763 0.053708 14 O 14 1.7500 1.100 0.779378 2.076091 -0.088563 15 H 15 1.4430 1.100 1.721040 1.824845 -0.104702 16 H 16 1.4430 1.100 -1.740663 1.580487 -1.063164 17 H 17 1.4430 1.100 -1.640064 2.102161 0.608226 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 142 RedAO= T EigKep= 1.97D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/556958/Gau-17203.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 0.000178 0.000010 0.003519 Ang= 0.40 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5548800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1343. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 916 194. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1343. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-10 for 966 916. Iteration 2 A*A^-1 deviation from unit magnitude is 1.67D-15 for 454. Iteration 2 A*A^-1 deviation from orthogonality is 1.46D-15 for 506 435. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 370. Iteration 2 A^-1*A deviation from orthogonality is 6.73D-16 for 1307 1259. Error on total polarization charges = 0.00867 SCF Done: E(RB3LYP) = -769.473412396 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0057 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000773911 0.000250950 -0.000274948 2 6 -0.000908604 0.000469123 0.001788939 3 6 0.001352557 -0.000478461 -0.004871351 4 6 -0.000684930 -0.000361284 0.001244939 5 6 -0.000998592 0.000173237 0.000025700 6 6 -0.000161832 -0.000079388 0.001067294 7 1 0.000083889 -0.000627510 -0.000012857 8 1 0.000185686 0.000469027 -0.000683270 9 1 -0.000029545 0.000580148 0.000011143 10 1 0.000642405 -0.000455042 -0.000402723 11 1 0.000432478 0.000781201 -0.000000993 12 1 0.000085788 -0.000412852 0.000098582 13 17 -0.000193644 -0.000071284 0.002661541 14 8 -0.000272743 -0.000061467 -0.000201656 15 1 0.000266486 0.000061773 -0.000270922 16 1 -0.000193756 0.000489416 0.000010425 17 1 -0.000379554 -0.000727589 -0.000189843 ------------------------------------------------------------------- Cartesian Forces: Max 0.004871351 RMS 0.000957197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002667547 RMS 0.000415064 Search for a local minimum. Step number 3 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.31D-04 DEPred=-2.87D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 8.4853D-01 3.7694D-01 Trust test= 1.15D+00 RLast= 1.26D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00516 0.00570 0.01182 0.01344 0.01813 Eigenvalues --- 0.02196 0.02987 0.03059 0.04195 0.04242 Eigenvalues --- 0.04904 0.05246 0.05723 0.05960 0.07342 Eigenvalues --- 0.07996 0.08062 0.09217 0.09372 0.09425 Eigenvalues --- 0.11856 0.12162 0.16116 0.17910 0.18702 Eigenvalues --- 0.21321 0.24869 0.26385 0.27874 0.28285 Eigenvalues --- 0.28389 0.29200 0.30954 0.31308 0.31905 Eigenvalues --- 0.31919 0.31921 0.31985 0.31996 0.32027 Eigenvalues --- 0.32097 0.34967 0.52706 0.53052 0.61214 RFO step: Lambda=-7.88749111D-05 EMin= 5.15585231D-03 Quartic linear search produced a step of 0.20347. Iteration 1 RMS(Cart)= 0.00522662 RMS(Int)= 0.00002237 Iteration 2 RMS(Cart)= 0.00002402 RMS(Int)= 0.00001066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84671 0.00028 0.00066 0.00055 0.00122 2.84793 R2 2.90079 -0.00002 0.00089 -0.00054 0.00035 2.90114 R3 2.07675 0.00049 -0.00036 0.00139 0.00103 2.07778 R4 2.07089 0.00079 -0.00080 0.00255 0.00175 2.07264 R5 2.53801 0.00007 -0.00327 0.00153 -0.00174 2.53627 R6 2.57594 -0.00018 -0.00006 -0.00032 -0.00038 2.57555 R7 2.84606 -0.00090 -0.00071 -0.00305 -0.00375 2.84232 R8 3.35439 0.00267 0.00488 0.00947 0.01435 3.36874 R9 2.90622 0.00021 0.00143 0.00053 0.00196 2.90818 R10 2.07135 0.00076 -0.00075 0.00243 0.00168 2.07302 R11 2.07844 0.00042 -0.00049 0.00119 0.00070 2.07914 R12 2.89725 -0.00012 -0.00023 -0.00036 -0.00060 2.89665 R13 2.07357 0.00057 -0.00042 0.00162 0.00120 2.07477 R14 2.06839 0.00083 -0.00064 0.00258 0.00194 2.07032 R15 2.07353 0.00063 -0.00037 0.00180 0.00143 2.07496 R16 2.06816 0.00076 -0.00061 0.00228 0.00168 2.06984 R17 1.84199 -0.00025 0.00039 -0.00062 -0.00022 1.84176 A1 1.95963 -0.00003 0.00026 -0.00112 -0.00088 1.95875 A2 1.89578 -0.00015 0.00022 -0.00063 -0.00040 1.89537 A3 1.88708 0.00009 -0.00163 -0.00020 -0.00182 1.88526 A4 1.92789 0.00012 0.00057 0.00207 0.00266 1.93055 A5 1.93812 -0.00012 0.00097 -0.00180 -0.00084 1.93727 A6 1.85144 0.00009 -0.00048 0.00182 0.00133 1.85277 A7 2.13317 -0.00072 0.00027 -0.00283 -0.00257 2.13060 A8 1.96397 0.00006 0.00093 -0.00150 -0.00057 1.96341 A9 2.18600 0.00066 -0.00120 0.00437 0.00317 2.18917 A10 2.17989 0.00107 0.00174 0.00563 0.00736 2.18725 A11 2.07823 -0.00070 -0.00273 -0.00244 -0.00518 2.07304 A12 2.02485 -0.00037 0.00100 -0.00305 -0.00206 2.02279 A13 1.93836 -0.00052 -0.00067 -0.00301 -0.00370 1.93466 A14 1.91178 0.00043 -0.00075 0.00234 0.00158 1.91336 A15 1.91560 0.00001 0.00073 0.00044 0.00118 1.91678 A16 1.92265 -0.00018 0.00029 -0.00334 -0.00305 1.91960 A17 1.92260 0.00022 0.00089 0.00142 0.00232 1.92493 A18 1.85088 0.00006 -0.00048 0.00242 0.00194 1.85281 A19 1.93726 0.00006 0.00150 0.00130 0.00278 1.94004 A20 1.90715 -0.00002 -0.00031 -0.00016 -0.00048 1.90667 A21 1.90910 -0.00002 -0.00028 -0.00111 -0.00137 1.90773 A22 1.90613 0.00003 0.00054 0.00119 0.00174 1.90787 A23 1.93593 -0.00013 -0.00155 -0.00238 -0.00393 1.93200 A24 1.86675 0.00008 0.00005 0.00118 0.00123 1.86799 A25 1.93187 0.00012 0.00056 0.00173 0.00230 1.93417 A26 1.90797 0.00003 -0.00020 0.00123 0.00102 1.90898 A27 1.91329 0.00001 0.00074 -0.00120 -0.00046 1.91283 A28 1.90752 0.00002 0.00042 0.00142 0.00183 1.90935 A29 1.93657 -0.00025 -0.00146 -0.00410 -0.00556 1.93101 A30 1.86527 0.00008 -0.00007 0.00096 0.00090 1.86617 A31 1.90495 -0.00053 0.00078 -0.00408 -0.00329 1.90165 D1 0.27198 -0.00004 -0.00216 -0.00488 -0.00701 0.26497 D2 -2.87958 -0.00002 -0.00150 -0.00125 -0.00272 -2.88230 D3 -1.86528 -0.00007 -0.00321 -0.00632 -0.00952 -1.87479 D4 1.26635 -0.00005 -0.00255 -0.00268 -0.00522 1.26113 D5 2.41609 -0.00015 -0.00190 -0.00803 -0.00992 2.40617 D6 -0.73546 -0.00013 -0.00124 -0.00439 -0.00563 -0.74109 D7 -0.79374 -0.00003 0.00318 0.00067 0.00385 -0.78989 D8 1.30831 0.00009 0.00392 0.00431 0.00823 1.31655 D9 -2.93562 0.00021 0.00414 0.00550 0.00964 -2.92598 D10 1.32523 -0.00016 0.00405 0.00056 0.00461 1.32984 D11 -2.85590 -0.00004 0.00479 0.00420 0.00899 -2.84691 D12 -0.81665 0.00008 0.00501 0.00538 0.01040 -0.80625 D13 -2.90881 -0.00004 0.00440 0.00298 0.00740 -2.90141 D14 -0.80676 0.00008 0.00515 0.00663 0.01178 -0.79498 D15 1.23249 0.00019 0.00537 0.00781 0.01319 1.24568 D16 0.00102 -0.00001 0.00171 0.00874 0.01047 0.01148 D17 -3.11756 -0.00005 0.00117 0.00174 0.00293 -3.11462 D18 -3.12931 -0.00003 0.00095 0.00467 0.00563 -3.12368 D19 0.03531 -0.00007 0.00041 -0.00233 -0.00191 0.03340 D20 -3.11163 0.00006 0.00110 0.00124 0.00234 -3.10929 D21 0.01964 0.00007 0.00180 0.00496 0.00676 0.02641 D22 0.25633 -0.00003 -0.00226 -0.00857 -0.01084 0.24549 D23 2.38396 -0.00030 -0.00284 -0.01317 -0.01603 2.36793 D24 -1.87383 0.00002 -0.00343 -0.00866 -0.01211 -1.88594 D25 -2.90765 0.00001 -0.00179 -0.00176 -0.00354 -2.91119 D26 -0.78002 -0.00026 -0.00237 -0.00637 -0.00873 -0.78875 D27 1.24537 0.00006 -0.00296 -0.00186 -0.00480 1.24057 D28 -0.77713 0.00008 0.00279 0.00486 0.00764 -0.76949 D29 1.32607 0.00015 0.00420 0.00707 0.01126 1.33733 D30 -2.91894 0.00022 0.00393 0.00776 0.01169 -2.90725 D31 -2.89841 0.00000 0.00398 0.00618 0.01016 -2.88826 D32 -0.79521 0.00007 0.00539 0.00838 0.01377 -0.78144 D33 1.24296 0.00014 0.00512 0.00908 0.01420 1.25716 D34 1.34895 -0.00010 0.00387 0.00437 0.00823 1.35718 D35 -2.83104 -0.00003 0.00528 0.00657 0.01184 -2.81920 D36 -0.79286 0.00004 0.00501 0.00727 0.01227 -0.78059 D37 1.07187 0.00013 -0.00346 0.00047 -0.00301 1.06887 D38 -1.03045 0.00001 -0.00384 -0.00306 -0.00691 -1.03736 D39 -3.08304 0.00005 -0.00314 -0.00268 -0.00582 -3.08885 D40 -1.03193 0.00009 -0.00437 -0.00093 -0.00531 -1.03724 D41 -3.13425 -0.00003 -0.00474 -0.00446 -0.00921 3.13972 D42 1.09635 0.00001 -0.00404 -0.00408 -0.00812 1.08822 D43 -3.08509 0.00005 -0.00384 -0.00169 -0.00555 -3.09064 D44 1.09577 -0.00007 -0.00422 -0.00523 -0.00945 1.08632 D45 -0.95682 -0.00003 -0.00352 -0.00484 -0.00836 -0.96518 Item Value Threshold Converged? Maximum Force 0.002668 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.017762 0.001800 NO RMS Displacement 0.005226 0.001200 NO Predicted change in Energy=-4.936830D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015441 -0.009067 0.001317 2 6 0 0.014735 -0.000865 1.508051 3 6 0 1.166021 -0.005133 2.197868 4 6 0 2.542725 -0.004132 1.592089 5 6 0 2.482569 0.351849 0.096092 6 6 0 1.341529 -0.394197 -0.604650 7 1 0 1.493971 -1.476385 -0.498431 8 1 0 1.339646 -0.176313 -1.678070 9 1 0 2.329805 1.433641 -0.012603 10 1 0 3.444636 0.115119 -0.371515 11 1 0 3.178523 0.714880 2.123299 12 1 0 3.012311 -0.989342 1.731255 13 17 0 1.099133 -0.036849 3.978990 14 8 0 -1.233695 0.018133 2.054518 15 1 0 -1.153903 0.052422 3.025258 16 1 0 -0.327319 0.985541 -0.348572 17 1 0 -0.800439 -0.705098 -0.318496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507058 0.000000 3 C 2.494134 1.342135 0.000000 4 C 3.012439 2.529389 1.504089 0.000000 5 C 2.525726 2.865002 2.505632 1.538943 0.000000 6 C 1.535215 2.525588 2.834833 2.533906 1.532839 7 H 2.163584 2.896769 3.089039 2.763636 2.161763 8 H 2.164387 3.455074 3.883599 3.488694 2.175519 9 H 2.753503 3.119254 2.882819 2.165078 1.097919 10 H 3.482320 3.912856 3.436317 2.164118 1.095569 11 H 3.902347 3.301572 2.138725 1.096997 2.173870 12 H 3.622279 3.164233 2.143638 1.100235 2.180178 13 Cl 4.130972 2.698658 1.782660 2.789682 4.140274 14 O 2.387576 1.362925 2.404106 3.804692 4.213954 15 H 3.231733 1.915847 2.463723 3.965126 4.679059 16 H 1.099516 2.130034 3.113817 3.603161 2.914577 17 H 1.096796 2.120548 3.269404 3.913877 3.473782 6 7 8 9 10 6 C 0.000000 7 H 1.098022 0.000000 8 H 1.095312 1.762257 0.000000 9 H 2.160602 3.066414 2.519156 0.000000 10 H 2.176422 2.520731 2.494594 1.763567 0.000000 11 H 3.470779 3.809570 4.315797 2.408115 2.579657 12 H 2.932944 2.741179 3.883596 3.062304 2.414204 13 Cl 4.603933 4.719688 5.663888 4.428285 4.944833 14 O 3.724643 4.023841 4.537852 4.356051 5.270846 15 H 4.427513 4.665284 5.328358 4.824167 5.717391 16 H 2.180437 3.066045 2.428218 2.715506 3.871150 17 H 2.183247 2.427258 2.589984 3.803446 4.323913 11 12 13 14 15 11 H 0.000000 12 H 1.756616 0.000000 13 Cl 2.886615 3.101581 0.000000 14 O 4.467422 4.375851 3.024682 0.000000 15 H 4.474628 4.485204 2.448212 0.974618 0.000000 16 H 4.298178 4.402155 4.669886 2.744492 3.596760 17 H 4.879635 4.338126 4.745873 2.518326 3.446660 16 17 16 H 0.000000 17 H 1.755849 0.000000 Stoichiometry C6H9ClO Framework group C1[X(C6H9ClO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460463 1.249596 -0.051661 2 6 0 0.015985 0.947564 -0.041470 3 6 0 0.486155 -0.308666 0.004925 4 6 0 -0.358618 -1.552679 0.037690 5 6 0 -1.816875 -1.234492 -0.337263 6 6 0 -2.304191 0.037082 0.366453 7 1 0 -2.233859 -0.098147 1.453843 8 1 0 -3.358227 0.225982 0.136160 9 1 0 -1.889587 -1.098488 -1.424297 10 1 0 -2.452204 -2.088417 -0.077572 11 1 0 0.053185 -2.296108 -0.655948 12 1 0 -0.312655 -2.008659 1.037933 13 17 0 2.249774 -0.563585 0.055324 14 8 0 0.779345 2.075562 -0.091111 15 1 0 1.719834 1.820738 -0.111747 16 1 0 -1.742136 1.588302 -1.059070 17 1 0 -1.637233 2.100803 0.617040 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6100113 1.3878695 0.9416190 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of A symmetry. There are 142 symmetry adapted basis functions of A symmetry. 142 basis functions, 284 primitive gaussians, 142 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 448.6985580156 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.460463 1.249596 -0.051661 2 C 2 1.9255 1.100 0.015985 0.947564 -0.041470 3 C 3 1.9255 1.100 0.486155 -0.308666 0.004925 4 C 4 1.9255 1.100 -0.358618 -1.552679 0.037690 5 C 5 1.9255 1.100 -1.816875 -1.234492 -0.337263 6 C 6 1.9255 1.100 -2.304191 0.037082 0.366453 7 H 7 1.4430 1.100 -2.233859 -0.098147 1.453843 8 H 8 1.4430 1.100 -3.358227 0.225982 0.136160 9 H 9 1.4430 1.100 -1.889587 -1.098488 -1.424297 10 H 10 1.4430 1.100 -2.452204 -2.088417 -0.077572 11 H 11 1.4430 1.100 0.053185 -2.296108 -0.655948 12 H 12 1.4430 1.100 -0.312655 -2.008659 1.037933 13 Cl 13 1.9735 1.100 2.249774 -0.563585 0.055324 14 O 14 1.7500 1.100 0.779345 2.075562 -0.091111 15 H 15 1.4430 1.100 1.719834 1.820738 -0.111747 16 H 16 1.4430 1.100 -1.742136 1.588302 -1.059070 17 H 17 1.4430 1.100 -1.637233 2.100803 0.617040 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 142 RedAO= T EigKep= 1.96D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/556958/Gau-17203.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000124 -0.000073 -0.000069 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5540643. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1351. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1347 866. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1351. Iteration 1 A^-1*A deviation from orthogonality is 1.24D-12 for 945 915. Error on total polarization charges = 0.00868 SCF Done: E(RB3LYP) = -769.473470018 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0057 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000444830 0.000027785 -0.000033583 2 6 -0.001296600 0.000139777 0.000136058 3 6 0.000963720 -0.000137182 -0.000916194 4 6 -0.000319648 -0.000036966 0.000475812 5 6 0.000023411 -0.000152774 0.000039916 6 6 -0.000255998 0.000159735 0.000206423 7 1 0.000031897 -0.000045411 0.000035703 8 1 -0.000014562 0.000014324 -0.000230074 9 1 -0.000053855 0.000061672 -0.000008898 10 1 0.000171430 0.000006062 -0.000102030 11 1 0.000090799 0.000195581 -0.000033516 12 1 -0.000014010 -0.000090461 -0.000015363 13 17 -0.000007159 -0.000029467 0.000536654 14 8 0.000297911 -0.000014935 0.000023157 15 1 -0.000036774 0.000026481 0.000015957 16 1 0.000012672 0.000084068 0.000017192 17 1 -0.000038063 -0.000208288 -0.000147211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001296600 RMS 0.000307118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000621719 RMS 0.000134775 Search for a local minimum. Step number 4 out of a maximum of 102 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= -5.76D-05 DEPred=-4.94D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.33D-02 DXNew= 8.4853D-01 1.8999D-01 Trust test= 1.17D+00 RLast= 6.33D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00510 0.00572 0.01144 0.01343 0.01813 Eigenvalues --- 0.02187 0.02996 0.03052 0.04213 0.04341 Eigenvalues --- 0.04898 0.05236 0.05719 0.05915 0.07430 Eigenvalues --- 0.08018 0.08079 0.09144 0.09403 0.09473 Eigenvalues --- 0.11664 0.12169 0.16182 0.16366 0.18704 Eigenvalues --- 0.20218 0.25091 0.26603 0.27779 0.28286 Eigenvalues --- 0.28387 0.29375 0.31071 0.31326 0.31907 Eigenvalues --- 0.31920 0.31925 0.31985 0.31997 0.32027 Eigenvalues --- 0.32133 0.32988 0.52704 0.53088 0.64031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-8.95522231D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20251 -0.20251 Iteration 1 RMS(Cart)= 0.00149327 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84793 0.00016 0.00025 0.00046 0.00071 2.84864 R2 2.90114 -0.00011 0.00007 -0.00047 -0.00040 2.90073 R3 2.07778 0.00007 0.00021 -0.00005 0.00016 2.07795 R4 2.07264 0.00020 0.00035 0.00026 0.00062 2.07326 R5 2.53627 0.00062 -0.00035 0.00107 0.00072 2.53699 R6 2.57555 -0.00022 -0.00008 -0.00045 -0.00053 2.57503 R7 2.84232 -0.00036 -0.00076 -0.00080 -0.00155 2.84076 R8 3.36874 0.00054 0.00291 0.00094 0.00385 3.37259 R9 2.90818 0.00005 0.00040 0.00026 0.00066 2.90884 R10 2.07302 0.00016 0.00034 0.00014 0.00048 2.07351 R11 2.07914 0.00007 0.00014 0.00001 0.00015 2.07929 R12 2.89665 0.00005 -0.00012 0.00014 0.00001 2.89666 R13 2.07477 0.00007 0.00024 -0.00009 0.00015 2.07492 R14 2.07032 0.00019 0.00039 0.00022 0.00061 2.07094 R15 2.07496 0.00005 0.00029 -0.00017 0.00012 2.07508 R16 2.06984 0.00023 0.00034 0.00039 0.00073 2.07057 R17 1.84176 0.00001 -0.00005 0.00014 0.00010 1.84186 A1 1.95875 0.00013 -0.00018 0.00058 0.00039 1.95914 A2 1.89537 -0.00005 -0.00008 -0.00013 -0.00021 1.89516 A3 1.88526 0.00003 -0.00037 0.00071 0.00035 1.88561 A4 1.93055 -0.00004 0.00054 -0.00027 0.00027 1.93082 A5 1.93727 -0.00014 -0.00017 -0.00119 -0.00136 1.93591 A6 1.85277 0.00006 0.00027 0.00032 0.00059 1.85336 A7 2.13060 -0.00044 -0.00052 -0.00152 -0.00204 2.12855 A8 1.96341 0.00036 -0.00011 0.00173 0.00162 1.96502 A9 2.18917 0.00007 0.00064 -0.00021 0.00043 2.18960 A10 2.18725 0.00032 0.00149 0.00116 0.00265 2.18990 A11 2.07304 -0.00014 -0.00105 -0.00051 -0.00156 2.07148 A12 2.02279 -0.00018 -0.00042 -0.00065 -0.00107 2.02173 A13 1.93466 -0.00006 -0.00075 0.00020 -0.00056 1.93411 A14 1.91336 0.00009 0.00032 0.00025 0.00056 1.91392 A15 1.91678 -0.00001 0.00024 -0.00013 0.00011 1.91689 A16 1.91960 -0.00007 -0.00062 -0.00054 -0.00115 1.91844 A17 1.92493 0.00002 0.00047 -0.00027 0.00020 1.92512 A18 1.85281 0.00004 0.00039 0.00051 0.00090 1.85371 A19 1.94004 0.00001 0.00056 -0.00004 0.00052 1.94056 A20 1.90667 -0.00000 -0.00010 -0.00044 -0.00054 1.90613 A21 1.90773 0.00002 -0.00028 0.00083 0.00055 1.90829 A22 1.90787 -0.00005 0.00035 -0.00106 -0.00071 1.90716 A23 1.93200 0.00003 -0.00080 0.00096 0.00016 1.93216 A24 1.86799 -0.00000 0.00025 -0.00027 -0.00002 1.86796 A25 1.93417 0.00010 0.00047 0.00043 0.00090 1.93507 A26 1.90898 -0.00002 0.00021 -0.00049 -0.00029 1.90869 A27 1.91283 -0.00003 -0.00009 0.00023 0.00014 1.91297 A28 1.90935 -0.00004 0.00037 -0.00091 -0.00054 1.90880 A29 1.93101 -0.00002 -0.00113 0.00097 -0.00016 1.93085 A30 1.86617 0.00002 0.00018 -0.00027 -0.00009 1.86608 A31 1.90165 0.00007 -0.00067 0.00115 0.00049 1.90214 D1 0.26497 -0.00002 -0.00142 -0.00025 -0.00166 0.26330 D2 -2.88230 -0.00001 -0.00055 -0.00020 -0.00075 -2.88305 D3 -1.87479 -0.00002 -0.00193 -0.00019 -0.00211 -1.87691 D4 1.26113 -0.00001 -0.00106 -0.00014 -0.00120 1.25993 D5 2.40617 -0.00009 -0.00201 -0.00087 -0.00288 2.40330 D6 -0.74109 -0.00008 -0.00114 -0.00083 -0.00196 -0.74305 D7 -0.78989 0.00000 0.00078 -0.00028 0.00050 -0.78939 D8 1.31655 0.00000 0.00167 -0.00146 0.00021 1.31675 D9 -2.92598 -0.00001 0.00195 -0.00194 0.00001 -2.92597 D10 1.32984 -0.00000 0.00093 -0.00025 0.00069 1.33053 D11 -2.84691 -0.00001 0.00182 -0.00142 0.00040 -2.84651 D12 -0.80625 -0.00002 0.00211 -0.00191 0.00020 -0.80606 D13 -2.90141 -0.00003 0.00150 -0.00076 0.00074 -2.90067 D14 -0.79498 -0.00004 0.00239 -0.00194 0.00045 -0.79453 D15 1.24568 -0.00005 0.00267 -0.00242 0.00025 1.24593 D16 0.01148 0.00000 0.00212 0.00135 0.00347 0.01496 D17 -3.11462 0.00000 0.00059 0.00062 0.00122 -3.11340 D18 -3.12368 -0.00001 0.00114 0.00129 0.00244 -3.12124 D19 0.03340 -0.00001 -0.00039 0.00057 0.00018 0.03358 D20 -3.10929 0.00002 0.00047 0.00094 0.00141 -3.10788 D21 0.02641 0.00003 0.00137 0.00098 0.00235 0.02876 D22 0.24549 -0.00001 -0.00219 -0.00190 -0.00410 0.24139 D23 2.36793 -0.00008 -0.00325 -0.00228 -0.00553 2.36239 D24 -1.88594 0.00002 -0.00245 -0.00160 -0.00405 -1.88999 D25 -2.91119 -0.00001 -0.00072 -0.00119 -0.00190 -2.91309 D26 -0.78875 -0.00008 -0.00177 -0.00157 -0.00334 -0.79209 D27 1.24057 0.00002 -0.00097 -0.00089 -0.00186 1.23871 D28 -0.76949 0.00007 0.00155 0.00173 0.00327 -0.76622 D29 1.33733 0.00001 0.00228 0.00009 0.00237 1.33969 D30 -2.90725 0.00002 0.00237 -0.00002 0.00235 -2.90491 D31 -2.88826 0.00004 0.00206 0.00165 0.00370 -2.88456 D32 -0.78144 -0.00001 0.00279 0.00001 0.00279 -0.77865 D33 1.25716 -0.00001 0.00288 -0.00010 0.00277 1.25994 D34 1.35718 0.00003 0.00167 0.00151 0.00318 1.36035 D35 -2.81920 -0.00003 0.00240 -0.00013 0.00227 -2.81692 D36 -0.78059 -0.00003 0.00249 -0.00023 0.00225 -0.77834 D37 1.06887 -0.00002 -0.00061 -0.00075 -0.00136 1.06750 D38 -1.03736 -0.00003 -0.00140 0.00018 -0.00122 -1.03857 D39 -3.08885 -0.00002 -0.00118 0.00050 -0.00068 -3.08954 D40 -1.03724 0.00001 -0.00108 0.00052 -0.00056 -1.03780 D41 3.13972 -0.00000 -0.00187 0.00145 -0.00041 3.13931 D42 1.08822 0.00002 -0.00164 0.00177 0.00012 1.08835 D43 -3.09064 0.00002 -0.00112 0.00094 -0.00019 -3.09084 D44 1.08632 0.00001 -0.00191 0.00187 -0.00005 1.08627 D45 -0.96518 0.00003 -0.00169 0.00218 0.00049 -0.96469 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.006861 0.001800 NO RMS Displacement 0.001493 0.001200 NO Predicted change in Energy=-4.478046D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015722 -0.008915 0.000971 2 6 0 0.013598 -0.000760 1.508097 3 6 0 1.166212 -0.006880 2.196426 4 6 0 2.542891 -0.003831 1.592641 5 6 0 2.483031 0.351065 0.096016 6 6 0 1.341202 -0.393809 -0.604705 7 1 0 1.493335 -1.476121 -0.498650 8 1 0 1.339656 -0.175740 -1.678483 9 1 0 2.330648 1.432963 -0.012976 10 1 0 3.445151 0.113767 -0.371953 11 1 0 3.176941 0.717825 2.122883 12 1 0 3.014221 -0.988122 1.733031 13 17 0 1.099032 -0.040480 3.979540 14 8 0 -1.233994 0.019062 2.055751 15 1 0 -1.153637 0.054559 3.026452 16 1 0 -0.327968 0.985694 -0.348856 17 1 0 -0.799793 -0.706072 -0.319785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507433 0.000000 3 C 2.493390 1.342517 0.000000 4 C 3.013294 2.530707 1.503267 0.000000 5 C 2.526339 2.866331 2.504768 1.539292 0.000000 6 C 1.535002 2.526055 2.833137 2.534653 1.532847 7 H 2.163231 2.897127 3.086926 2.764543 2.161419 8 H 2.164589 3.455914 3.882462 3.489638 2.175701 9 H 2.754026 3.120568 2.882797 2.165047 1.098000 10 H 3.483069 3.914494 3.435795 2.165070 1.095892 11 H 3.901763 3.301676 2.138606 1.097252 2.173526 12 H 3.624835 3.166894 2.143060 1.100313 2.180688 13 Cl 4.131910 2.699588 1.784695 2.789867 4.141319 14 O 2.388952 1.362646 2.404465 3.805241 4.215100 15 H 3.233020 1.915959 2.464633 3.965292 4.679822 16 H 1.099602 2.130266 3.113878 3.604220 2.915885 17 H 1.097123 2.121373 3.268847 3.914594 3.473811 6 7 8 9 10 6 C 0.000000 7 H 1.098085 0.000000 8 H 1.095699 1.762559 0.000000 9 H 2.160148 3.065899 2.518710 0.000000 10 H 2.176788 2.520592 2.494783 1.763876 0.000000 11 H 3.470648 3.810559 4.315606 2.406144 2.580897 12 H 2.935508 2.744382 3.886201 3.062264 2.414708 13 Cl 4.604214 4.719186 5.664752 4.430361 4.946065 14 O 3.725604 4.024781 4.539397 4.357226 5.272297 15 H 4.428381 4.666453 5.329724 4.824765 5.718524 16 H 2.180508 3.065961 2.428540 2.716819 3.872624 17 H 2.182326 2.425572 2.589315 3.803848 4.323703 11 12 13 14 15 11 H 0.000000 12 H 1.757474 0.000000 13 Cl 2.887889 3.100448 0.000000 14 O 4.466444 4.377888 3.024486 0.000000 15 H 4.473283 4.486776 2.447840 0.974668 0.000000 16 H 4.297166 4.404592 4.671656 2.745432 3.597422 17 H 4.879397 4.340542 4.746866 2.521413 3.449793 16 17 16 H 0.000000 17 H 1.756569 0.000000 Stoichiometry C6H9ClO Framework group C1[X(C6H9ClO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460743 1.250096 -0.050886 2 6 0 0.016200 0.948576 -0.041906 3 6 0 0.484474 -0.308740 0.005282 4 6 0 -0.358512 -1.553027 0.035891 5 6 0 -1.817660 -1.234514 -0.336741 6 6 0 -2.304084 0.037464 0.366882 7 1 0 -2.233100 -0.098082 1.454255 8 1 0 -3.358663 0.226407 0.137278 9 1 0 -1.891489 -1.098178 -1.423739 10 1 0 -2.453317 -2.088453 -0.076533 11 1 0 0.052045 -2.294304 -0.661185 12 1 0 -0.311017 -2.011570 1.034977 13 17 0 2.250087 -0.564006 0.056160 14 8 0 0.780739 2.075410 -0.092215 15 1 0 1.721034 1.819851 -0.114867 16 1 0 -1.742953 1.589796 -1.057903 17 1 0 -1.637989 2.100230 0.619588 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6091067 1.3873832 0.9412978 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of A symmetry. There are 142 symmetry adapted basis functions of A symmetry. 142 basis functions, 284 primitive gaussians, 142 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 448.6183202053 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.460743 1.250096 -0.050886 2 C 2 1.9255 1.100 0.016200 0.948576 -0.041906 3 C 3 1.9255 1.100 0.484474 -0.308740 0.005282 4 C 4 1.9255 1.100 -0.358512 -1.553027 0.035891 5 C 5 1.9255 1.100 -1.817660 -1.234514 -0.336741 6 C 6 1.9255 1.100 -2.304084 0.037464 0.366882 7 H 7 1.4430 1.100 -2.233100 -0.098082 1.454255 8 H 8 1.4430 1.100 -3.358663 0.226407 0.137278 9 H 9 1.4430 1.100 -1.891489 -1.098178 -1.423739 10 H 10 1.4430 1.100 -2.453317 -2.088453 -0.076533 11 H 11 1.4430 1.100 0.052045 -2.294304 -0.661185 12 H 12 1.4430 1.100 -0.311017 -2.011570 1.034977 13 Cl 13 1.9735 1.100 2.250087 -0.564006 0.056160 14 O 14 1.7500 1.100 0.780739 2.075410 -0.092215 15 H 15 1.4430 1.100 1.721034 1.819851 -0.114867 16 H 16 1.4430 1.100 -1.742953 1.589796 -1.057903 17 H 17 1.4430 1.100 -1.637989 2.100230 0.619588 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 142 RedAO= T EigKep= 1.96D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/556958/Gau-17203.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000055 -0.000038 0.000102 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5540643. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 421. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1010 518. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 421. Iteration 1 A^-1*A deviation from orthogonality is 4.57D-13 for 933 916. Error on total polarization charges = 0.00868 SCF Done: E(RB3LYP) = -769.473474962 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0057 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075432 0.000020311 0.000064380 2 6 -0.000490941 0.000033844 0.000058003 3 6 0.000199115 -0.000022002 -0.000076932 4 6 -0.000060940 -0.000021137 0.000074465 5 6 0.000058719 -0.000011194 -0.000023405 6 6 -0.000021625 0.000012379 0.000045985 7 1 0.000002457 -0.000026899 -0.000001374 8 1 -0.000036523 -0.000026345 0.000020285 9 1 0.000001880 0.000029694 -0.000000625 10 1 -0.000020614 0.000031676 0.000021988 11 1 0.000000922 0.000002350 -0.000019776 12 1 0.000006929 -0.000003220 -0.000005750 13 17 0.000020150 0.000000842 0.000006248 14 8 0.000216518 -0.000025503 -0.000091718 15 1 0.000033930 0.000003232 -0.000032730 16 1 0.000000167 0.000006038 0.000003315 17 1 0.000014425 -0.000004064 -0.000042356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490941 RMS 0.000086946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279449 RMS 0.000041450 Search for a local minimum. Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.94D-06 DEPred=-4.48D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 8.4853D-01 4.7885D-02 Trust test= 1.10D+00 RLast= 1.60D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00497 0.00594 0.01123 0.01343 0.01819 Eigenvalues --- 0.02176 0.02996 0.03047 0.04216 0.04374 Eigenvalues --- 0.04894 0.05241 0.05703 0.05999 0.07362 Eigenvalues --- 0.08044 0.08117 0.09071 0.09289 0.09431 Eigenvalues --- 0.11616 0.12169 0.15018 0.16581 0.18638 Eigenvalues --- 0.19926 0.24556 0.26414 0.27748 0.28290 Eigenvalues --- 0.28447 0.29406 0.30880 0.31476 0.31901 Eigenvalues --- 0.31920 0.31983 0.31997 0.32027 0.32103 Eigenvalues --- 0.32200 0.33717 0.52776 0.53159 0.61739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-7.30744626D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36719 -0.45013 0.08294 Iteration 1 RMS(Cart)= 0.00071764 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84864 -0.00006 0.00016 -0.00035 -0.00019 2.84845 R2 2.90073 -0.00003 -0.00018 -0.00003 -0.00021 2.90052 R3 2.07795 0.00000 -0.00003 0.00005 0.00002 2.07797 R4 2.07326 0.00000 0.00008 -0.00005 0.00003 2.07329 R5 2.53699 0.00016 0.00041 -0.00011 0.00029 2.53728 R6 2.57503 -0.00028 -0.00016 -0.00057 -0.00073 2.57430 R7 2.84076 -0.00007 -0.00026 -0.00006 -0.00032 2.84044 R8 3.37259 0.00001 0.00022 0.00018 0.00041 3.37299 R9 2.90884 -0.00003 0.00008 -0.00008 -0.00000 2.90884 R10 2.07351 -0.00001 0.00004 -0.00006 -0.00003 2.07348 R11 2.07929 0.00001 -0.00000 0.00002 0.00002 2.07931 R12 2.89666 0.00002 0.00006 -0.00005 0.00000 2.89666 R13 2.07492 0.00003 -0.00004 0.00016 0.00012 2.07504 R14 2.07094 -0.00003 0.00006 -0.00019 -0.00012 2.07081 R15 2.07508 0.00003 -0.00007 0.00019 0.00012 2.07520 R16 2.07057 -0.00003 0.00013 -0.00021 -0.00008 2.07049 R17 1.84186 -0.00003 0.00005 -0.00011 -0.00005 1.84180 A1 1.95914 0.00002 0.00022 -0.00036 -0.00014 1.95900 A2 1.89516 0.00000 -0.00005 0.00012 0.00007 1.89523 A3 1.88561 0.00001 0.00028 0.00008 0.00036 1.88597 A4 1.93082 -0.00001 -0.00012 0.00027 0.00015 1.93096 A5 1.93591 -0.00003 -0.00043 -0.00001 -0.00044 1.93547 A6 1.85336 0.00000 0.00011 -0.00009 0.00002 1.85338 A7 2.12855 -0.00010 -0.00054 -0.00017 -0.00071 2.12784 A8 1.96502 0.00006 0.00064 -0.00011 0.00053 1.96555 A9 2.18960 0.00003 -0.00010 0.00028 0.00018 2.18978 A10 2.18990 0.00007 0.00036 0.00026 0.00062 2.19053 A11 2.07148 -0.00000 -0.00014 -0.00009 -0.00023 2.07125 A12 2.02173 -0.00007 -0.00022 -0.00016 -0.00038 2.02135 A13 1.93411 -0.00001 0.00010 -0.00021 -0.00010 1.93400 A14 1.91392 0.00001 0.00008 0.00005 0.00013 1.91405 A15 1.91689 0.00001 -0.00006 0.00019 0.00013 1.91703 A16 1.91844 -0.00002 -0.00017 -0.00006 -0.00023 1.91821 A17 1.92512 0.00000 -0.00012 0.00012 -0.00000 1.92512 A18 1.85371 0.00000 0.00017 -0.00009 0.00008 1.85379 A19 1.94056 -0.00003 -0.00004 -0.00046 -0.00050 1.94006 A20 1.90613 0.00001 -0.00016 0.00020 0.00005 1.90618 A21 1.90829 0.00000 0.00032 -0.00022 0.00009 1.90838 A22 1.90716 0.00001 -0.00040 0.00052 0.00011 1.90727 A23 1.93216 0.00003 0.00039 -0.00006 0.00033 1.93249 A24 1.86796 -0.00001 -0.00011 0.00004 -0.00007 1.86790 A25 1.93507 0.00003 0.00014 -0.00019 -0.00005 1.93502 A26 1.90869 -0.00000 -0.00019 0.00024 0.00005 1.90875 A27 1.91297 -0.00004 0.00009 -0.00039 -0.00031 1.91266 A28 1.90880 0.00000 -0.00035 0.00046 0.00011 1.90892 A29 1.93085 0.00000 0.00040 -0.00009 0.00031 1.93116 A30 1.86608 -0.00000 -0.00011 -0.00001 -0.00012 1.86596 A31 1.90214 -0.00007 0.00045 -0.00094 -0.00049 1.90165 D1 0.26330 -0.00000 -0.00003 0.00063 0.00060 0.26391 D2 -2.88305 0.00001 -0.00005 0.00102 0.00097 -2.88207 D3 -1.87691 -0.00001 0.00001 0.00044 0.00045 -1.87646 D4 1.25993 0.00000 -0.00001 0.00083 0.00082 1.26075 D5 2.40330 -0.00002 -0.00023 0.00044 0.00021 2.40350 D6 -0.74305 -0.00001 -0.00025 0.00083 0.00058 -0.74248 D7 -0.78939 -0.00003 -0.00014 -0.00136 -0.00150 -0.79088 D8 1.31675 -0.00000 -0.00061 -0.00075 -0.00135 1.31540 D9 -2.92597 -0.00003 -0.00080 -0.00085 -0.00164 -2.92762 D10 1.33053 -0.00001 -0.00013 -0.00126 -0.00139 1.32914 D11 -2.84651 0.00001 -0.00060 -0.00065 -0.00125 -2.84776 D12 -0.80606 -0.00001 -0.00079 -0.00075 -0.00154 -0.80759 D13 -2.90067 -0.00003 -0.00034 -0.00121 -0.00155 -2.90222 D14 -0.79453 -0.00001 -0.00081 -0.00059 -0.00140 -0.79593 D15 1.24593 -0.00003 -0.00100 -0.00070 -0.00170 1.24423 D16 0.01496 0.00000 0.00041 0.00021 0.00062 0.01558 D17 -3.11340 0.00001 0.00020 -0.00021 -0.00001 -3.11341 D18 -3.12124 -0.00001 0.00043 -0.00023 0.00020 -3.12104 D19 0.03358 -0.00001 0.00023 -0.00065 -0.00043 0.03315 D20 -3.10788 -0.00000 0.00032 -0.00001 0.00031 -3.10757 D21 0.02876 0.00001 0.00030 0.00040 0.00070 0.02945 D22 0.24139 0.00001 -0.00061 -0.00038 -0.00099 0.24041 D23 2.36239 -0.00001 -0.00070 -0.00056 -0.00126 2.36114 D24 -1.88999 0.00001 -0.00048 -0.00052 -0.00101 -1.89100 D25 -2.91309 0.00001 -0.00041 0.00003 -0.00037 -2.91347 D26 -0.79209 -0.00001 -0.00050 -0.00014 -0.00064 -0.79274 D27 1.23871 0.00001 -0.00029 -0.00011 -0.00039 1.23831 D28 -0.76622 0.00001 0.00057 -0.00017 0.00040 -0.76582 D29 1.33969 0.00000 -0.00006 0.00031 0.00025 1.33994 D30 -2.90491 -0.00001 -0.00011 0.00035 0.00025 -2.90466 D31 -2.88456 0.00000 0.00052 -0.00006 0.00046 -2.88410 D32 -0.77865 0.00000 -0.00012 0.00042 0.00031 -0.77834 D33 1.25994 -0.00001 -0.00016 0.00047 0.00031 1.26024 D34 1.36035 0.00001 0.00048 0.00001 0.00050 1.36085 D35 -2.81692 0.00001 -0.00015 0.00050 0.00035 -2.81658 D36 -0.77834 -0.00000 -0.00019 0.00054 0.00035 -0.77799 D37 1.06750 0.00002 -0.00025 0.00118 0.00093 1.06843 D38 -1.03857 -0.00000 0.00013 0.00069 0.00082 -1.03776 D39 -3.08954 -0.00000 0.00023 0.00048 0.00072 -3.08882 D40 -1.03780 0.00002 0.00024 0.00088 0.00111 -1.03668 D41 3.13931 0.00000 0.00061 0.00039 0.00100 3.14031 D42 1.08835 -0.00000 0.00072 0.00018 0.00090 1.08925 D43 -3.09084 0.00002 0.00039 0.00054 0.00093 -3.08991 D44 1.08627 -0.00000 0.00077 0.00005 0.00082 1.08709 D45 -0.96469 -0.00001 0.00087 -0.00015 0.00072 -0.96397 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.002873 0.001800 NO RMS Displacement 0.000718 0.001200 YES Predicted change in Energy=-3.554411D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015672 -0.008346 0.000932 2 6 0 0.013143 -0.000703 1.507970 3 6 0 1.166147 -0.007341 2.195945 4 6 0 2.542822 -0.003671 1.592574 5 6 0 2.483016 0.351167 0.095935 6 6 0 1.341116 -0.394180 -0.604169 7 1 0 1.492963 -1.476498 -0.497131 8 1 0 1.339361 -0.177260 -1.678137 9 1 0 2.330367 1.433081 -0.013158 10 1 0 3.445147 0.114141 -0.371996 11 1 0 3.176425 0.718453 2.122685 12 1 0 3.014706 -0.987692 1.733062 13 17 0 1.099201 -0.041528 3.979272 14 8 0 -1.233989 0.018764 2.055724 15 1 0 -1.152969 0.054219 3.026344 16 1 0 -0.327108 0.986577 -0.348757 17 1 0 -0.799873 -0.704978 -0.320698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507332 0.000000 3 C 2.492945 1.342673 0.000000 4 C 3.013177 2.531095 1.503098 0.000000 5 C 2.526206 2.866692 2.504538 1.539291 0.000000 6 C 1.534891 2.525761 2.832119 2.534221 1.532848 7 H 2.163219 2.896250 3.085107 2.763746 2.161548 8 H 2.164237 3.455619 3.881672 3.489413 2.175893 9 H 2.753509 3.120752 2.882769 2.165125 1.098062 10 H 3.483008 3.914858 3.435538 2.165088 1.095827 11 H 3.901225 3.301728 2.138541 1.097239 2.173346 12 H 3.625271 3.167680 2.143017 1.100323 2.180694 13 Cl 4.131734 2.699726 1.784911 2.789588 4.141190 14 O 2.388975 1.362260 2.404370 3.805169 4.215138 15 H 3.232719 1.915279 2.464072 3.964582 4.679301 16 H 1.099613 2.130241 3.113389 3.603589 2.915183 17 H 1.097138 2.121561 3.268856 3.914850 3.473670 6 7 8 9 10 6 C 0.000000 7 H 1.098147 0.000000 8 H 1.095657 1.762495 0.000000 9 H 2.160277 3.066125 2.519414 0.000000 10 H 2.176979 2.521272 2.495045 1.763831 0.000000 11 H 3.470165 3.809893 4.315478 2.405895 2.580861 12 H 2.935271 2.743792 3.885854 3.062311 2.414661 13 Cl 4.603349 4.717241 5.664130 4.430546 4.945829 14 O 3.725148 4.023574 4.538973 4.357201 5.272308 15 H 4.427431 4.664646 5.328924 4.824257 5.717952 16 H 2.180527 3.066172 2.428762 2.715542 3.871897 17 H 2.181923 2.425587 2.587943 3.803193 4.323630 11 12 13 14 15 11 H 0.000000 12 H 1.757524 0.000000 13 Cl 2.887792 3.099974 0.000000 14 O 4.466072 4.378182 3.024475 0.000000 15 H 4.472298 4.486387 2.447347 0.974640 0.000000 16 H 4.295889 4.404479 4.671530 2.746020 3.597589 17 H 4.879264 4.341529 4.747250 2.521833 3.450180 16 17 16 H 0.000000 17 H 1.756603 0.000000 Stoichiometry C6H9ClO Framework group C1[X(C6H9ClO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460748 1.249977 -0.051239 2 6 0 0.016206 0.949019 -0.042167 3 6 0 0.484100 -0.308594 0.005321 4 6 0 -0.358437 -1.552993 0.035427 5 6 0 -1.817712 -1.234531 -0.336746 6 6 0 -2.303369 0.037349 0.367585 7 1 0 -2.231084 -0.098183 1.454936 8 1 0 -3.358166 0.226562 0.139408 9 1 0 -1.891874 -1.097828 -1.423738 10 1 0 -2.453247 -2.088533 -0.076717 11 1 0 0.051912 -2.293753 -0.662298 12 1 0 -0.310678 -2.012189 1.034210 13 17 0 2.249896 -0.564074 0.056322 14 8 0 0.780719 2.075416 -0.092208 15 1 0 1.720813 1.819245 -0.115063 16 1 0 -1.743234 1.588923 -1.058445 17 1 0 -1.638676 2.100321 0.618812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6089380 1.3876556 0.9414358 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of A symmetry. There are 142 symmetry adapted basis functions of A symmetry. 142 basis functions, 284 primitive gaussians, 142 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 448.6381080586 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.460748 1.249977 -0.051239 2 C 2 1.9255 1.100 0.016206 0.949019 -0.042167 3 C 3 1.9255 1.100 0.484100 -0.308594 0.005321 4 C 4 1.9255 1.100 -0.358437 -1.552993 0.035427 5 C 5 1.9255 1.100 -1.817712 -1.234531 -0.336746 6 C 6 1.9255 1.100 -2.303369 0.037349 0.367585 7 H 7 1.4430 1.100 -2.231084 -0.098183 1.454936 8 H 8 1.4430 1.100 -3.358166 0.226562 0.139408 9 H 9 1.4430 1.100 -1.891874 -1.097828 -1.423738 10 H 10 1.4430 1.100 -2.453247 -2.088533 -0.076717 11 H 11 1.4430 1.100 0.051912 -2.293753 -0.662298 12 H 12 1.4430 1.100 -0.310678 -2.012189 1.034210 13 Cl 13 1.9735 1.100 2.249896 -0.564074 0.056322 14 O 14 1.7500 1.100 0.780719 2.075416 -0.092208 15 H 15 1.4430 1.100 1.720813 1.819245 -0.115063 16 H 16 1.4430 1.100 -1.743234 1.588923 -1.058445 17 H 17 1.4430 1.100 -1.638676 2.100321 0.618812 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 142 RedAO= T EigKep= 1.96D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/556958/Gau-17203.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000027 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5540643. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 408. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1355 1311. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 408. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-12 for 932 915. Error on total polarization charges = 0.00868 SCF Done: E(RB3LYP) = -769.473475371 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0057 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007212 -0.000012923 0.000018852 2 6 -0.000065574 -0.000017963 -0.000009566 3 6 0.000012703 0.000010758 0.000033955 4 6 0.000000835 0.000008278 -0.000002983 5 6 0.000001737 -0.000008788 -0.000008743 6 6 0.000014266 0.000022133 -0.000023724 7 1 -0.000000616 0.000012979 0.000007370 8 1 -0.000005314 -0.000008016 -0.000011740 9 1 -0.000004244 -0.000012282 -0.000000478 10 1 0.000005813 0.000005371 0.000000344 11 1 0.000003125 -0.000003795 0.000012265 12 1 0.000000537 0.000002721 -0.000003155 13 17 0.000003057 -0.000004183 -0.000021810 14 8 0.000052624 -0.000003285 0.000001866 15 1 -0.000028720 0.000000998 0.000022156 16 1 0.000009920 -0.000000741 -0.000010232 17 1 -0.000007359 0.000008737 -0.000004377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065574 RMS 0.000016594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056654 RMS 0.000009487 Search for a local minimum. Step number 6 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.09D-07 DEPred=-3.55D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 6.32D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00462 0.00554 0.01161 0.01343 0.01823 Eigenvalues --- 0.02161 0.02993 0.03054 0.04217 0.04423 Eigenvalues --- 0.04897 0.05259 0.05675 0.05992 0.07350 Eigenvalues --- 0.07983 0.08079 0.09159 0.09193 0.09465 Eigenvalues --- 0.11874 0.12171 0.14606 0.17365 0.18463 Eigenvalues --- 0.19640 0.24125 0.26281 0.27856 0.28311 Eigenvalues --- 0.28435 0.29491 0.30906 0.31654 0.31896 Eigenvalues --- 0.31922 0.31988 0.31997 0.32028 0.32128 Eigenvalues --- 0.32679 0.34274 0.49801 0.53405 0.62503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-6.69437853D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15825 -0.11099 -0.07363 0.02637 Iteration 1 RMS(Cart)= 0.00021393 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84845 0.00002 -0.00003 0.00005 0.00002 2.84847 R2 2.90052 0.00001 -0.00006 0.00009 0.00003 2.90055 R3 2.07797 -0.00000 -0.00002 0.00002 0.00001 2.07797 R4 2.07329 0.00000 -0.00001 0.00002 0.00001 2.07330 R5 2.53728 0.00002 0.00013 -0.00006 0.00007 2.53735 R6 2.57430 -0.00001 -0.00013 0.00006 -0.00007 2.57423 R7 2.84044 0.00001 -0.00003 0.00006 0.00003 2.84048 R8 3.37299 -0.00002 -0.00013 0.00002 -0.00012 3.37288 R9 2.90884 0.00001 -0.00002 0.00006 0.00003 2.90887 R10 2.07348 0.00001 -0.00003 0.00005 0.00002 2.07350 R11 2.07931 -0.00000 -0.00001 0.00001 -0.00000 2.07931 R12 2.89666 -0.00000 0.00002 -0.00003 -0.00001 2.89665 R13 2.07504 -0.00001 -0.00001 -0.00002 -0.00002 2.07501 R14 2.07081 0.00000 -0.00004 0.00005 0.00001 2.07082 R15 2.07520 -0.00001 -0.00001 -0.00000 -0.00002 2.07518 R16 2.07049 0.00001 -0.00002 0.00005 0.00003 2.07052 R17 1.84180 0.00002 0.00000 0.00003 0.00003 1.84183 A1 1.95900 0.00001 0.00002 0.00002 0.00004 1.95905 A2 1.89523 0.00001 0.00001 0.00005 0.00006 1.89529 A3 1.88597 -0.00001 0.00012 -0.00005 0.00007 1.88604 A4 1.93096 -0.00002 -0.00003 -0.00012 -0.00016 1.93081 A5 1.93547 0.00000 -0.00011 0.00015 0.00004 1.93551 A6 1.85338 0.00000 -0.00000 -0.00005 -0.00005 1.85333 A7 2.12784 -0.00002 -0.00014 0.00001 -0.00013 2.12772 A8 1.96555 0.00002 0.00018 -0.00006 0.00011 1.96567 A9 2.18978 -0.00000 -0.00003 0.00005 0.00001 2.18979 A10 2.19053 0.00000 0.00003 -0.00001 0.00002 2.19054 A11 2.07125 0.00000 0.00003 -0.00001 0.00002 2.07127 A12 2.02135 -0.00000 -0.00006 0.00002 -0.00004 2.02131 A13 1.93400 0.00001 0.00005 0.00002 0.00008 1.93408 A14 1.91405 -0.00001 0.00001 -0.00002 -0.00001 1.91404 A15 1.91703 0.00000 -0.00000 -0.00004 -0.00004 1.91698 A16 1.91821 0.00001 -0.00001 0.00011 0.00010 1.91831 A17 1.92512 -0.00001 -0.00005 -0.00003 -0.00008 1.92504 A18 1.85379 -0.00000 0.00000 -0.00005 -0.00005 1.85374 A19 1.94006 0.00000 -0.00013 0.00007 -0.00006 1.94001 A20 1.90618 0.00000 -0.00001 0.00002 0.00001 1.90619 A21 1.90838 -0.00000 0.00008 -0.00006 0.00001 1.90839 A22 1.90727 -0.00000 -0.00006 0.00000 -0.00006 1.90721 A23 1.93249 0.00000 0.00016 -0.00006 0.00010 1.93259 A24 1.86790 0.00000 -0.00004 0.00004 -0.00001 1.86789 A25 1.93502 -0.00000 -0.00003 -0.00003 -0.00006 1.93496 A26 1.90875 -0.00000 -0.00003 -0.00004 -0.00007 1.90868 A27 1.91266 0.00000 -0.00003 0.00007 0.00004 1.91270 A28 1.90892 -0.00000 -0.00006 -0.00002 -0.00008 1.90884 A29 1.93116 0.00001 0.00019 -0.00001 0.00018 1.93134 A30 1.86596 -0.00000 -0.00005 0.00004 -0.00001 1.86595 A31 1.90165 0.00006 0.00003 0.00027 0.00030 1.90195 D1 0.26391 -0.00000 0.00020 0.00019 0.00039 0.26429 D2 -2.88207 -0.00000 0.00019 0.00003 0.00022 -2.88185 D3 -1.87646 0.00001 0.00022 0.00029 0.00052 -1.87594 D4 1.26075 0.00000 0.00021 0.00014 0.00035 1.26110 D5 2.40350 0.00001 0.00016 0.00035 0.00051 2.40401 D6 -0.74248 0.00000 0.00015 0.00020 0.00035 -0.74213 D7 -0.79088 0.00000 -0.00031 -0.00002 -0.00034 -0.79122 D8 1.31540 -0.00001 -0.00042 -0.00010 -0.00052 1.31488 D9 -2.92762 -0.00001 -0.00051 -0.00004 -0.00055 -2.92817 D10 1.32914 0.00001 -0.00031 -0.00004 -0.00035 1.32879 D11 -2.84776 0.00000 -0.00042 -0.00011 -0.00053 -2.84829 D12 -0.80759 -0.00000 -0.00051 -0.00005 -0.00056 -0.80815 D13 -2.90222 -0.00000 -0.00040 -0.00008 -0.00049 -2.90271 D14 -0.79593 -0.00001 -0.00051 -0.00016 -0.00067 -0.79660 D15 1.24423 -0.00001 -0.00060 -0.00010 -0.00070 1.24353 D16 0.01558 0.00000 -0.00001 -0.00019 -0.00020 0.01538 D17 -3.11341 0.00000 -0.00002 -0.00001 -0.00003 -3.11344 D18 -3.12104 0.00000 -0.00000 -0.00001 -0.00001 -3.12106 D19 0.03315 0.00000 -0.00001 0.00017 0.00016 0.03331 D20 -3.10757 0.00000 0.00005 0.00014 0.00019 -3.10738 D21 0.02945 0.00000 0.00004 -0.00002 0.00002 0.02947 D22 0.24041 -0.00000 -0.00006 0.00002 -0.00004 0.24036 D23 2.36114 0.00001 -0.00004 0.00016 0.00013 2.36126 D24 -1.89100 0.00000 -0.00003 0.00007 0.00004 -1.89096 D25 -2.91347 -0.00000 -0.00006 -0.00016 -0.00021 -2.91368 D26 -0.79274 0.00001 -0.00003 -0.00001 -0.00004 -0.79278 D27 1.23831 -0.00000 -0.00002 -0.00011 -0.00013 1.23818 D28 -0.76582 0.00000 0.00002 0.00009 0.00010 -0.76572 D29 1.33994 -0.00000 -0.00015 0.00015 0.00000 1.33994 D30 -2.90466 -0.00000 -0.00016 0.00016 0.00001 -2.90465 D31 -2.88410 0.00000 -0.00002 0.00002 -0.00000 -2.88410 D32 -0.77834 -0.00000 -0.00018 0.00008 -0.00010 -0.77845 D33 1.26024 -0.00000 -0.00019 0.00010 -0.00010 1.26014 D34 1.36085 0.00000 0.00001 0.00004 0.00005 1.36090 D35 -2.81658 -0.00000 -0.00015 0.00010 -0.00005 -2.81663 D36 -0.77799 -0.00000 -0.00016 0.00011 -0.00005 -0.77804 D37 1.06843 -0.00001 0.00016 -0.00012 0.00004 1.06847 D38 -1.03776 0.00000 0.00025 -0.00003 0.00022 -1.03754 D39 -3.08882 -0.00000 0.00023 -0.00006 0.00017 -3.08865 D40 -1.03668 -0.00001 0.00029 -0.00019 0.00010 -1.03658 D41 3.14031 0.00000 0.00038 -0.00010 0.00028 3.14060 D42 1.08925 0.00000 0.00036 -0.00013 0.00023 1.08948 D43 -3.08991 -0.00000 0.00028 -0.00020 0.00009 -3.08982 D44 1.08709 0.00000 0.00038 -0.00011 0.00027 1.08736 D45 -0.96397 0.00000 0.00036 -0.00014 0.00022 -0.96375 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000835 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-3.335559D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5073 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5349 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3427 -DE/DX = 0.0 ! ! R6 R(2,14) 1.3623 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5031 -DE/DX = 0.0 ! ! R8 R(3,13) 1.7849 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5393 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0972 -DE/DX = 0.0 ! ! R11 R(4,12) 1.1003 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5328 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0981 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0958 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0981 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0957 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9746 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.2427 -DE/DX = 0.0 ! ! A2 A(2,1,16) 108.5889 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.058 -DE/DX = 0.0 ! ! A4 A(6,1,16) 110.6361 -DE/DX = 0.0 ! ! A5 A(6,1,17) 110.8945 -DE/DX = 0.0 ! ! A6 A(16,1,17) 106.1908 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.9165 -DE/DX = 0.0 ! ! A8 A(1,2,14) 112.618 -DE/DX = 0.0 ! ! A9 A(3,2,14) 125.465 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.5079 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.6739 -DE/DX = 0.0 ! ! A12 A(4,3,13) 115.8146 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.8102 -DE/DX = 0.0 ! ! A14 A(3,4,11) 109.667 -DE/DX = 0.0 ! ! A15 A(3,4,12) 109.8375 -DE/DX = 0.0 ! ! A16 A(5,4,11) 109.9055 -DE/DX = 0.0 ! ! A17 A(5,4,12) 110.3014 -DE/DX = 0.0 ! ! A18 A(11,4,12) 106.2145 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.1575 -DE/DX = 0.0 ! ! A20 A(4,5,9) 109.2159 -DE/DX = 0.0 ! ! A21 A(4,5,10) 109.342 -DE/DX = 0.0 ! ! A22 A(6,5,9) 109.2786 -DE/DX = 0.0 ! ! A23 A(6,5,10) 110.7235 -DE/DX = 0.0 ! ! A24 A(9,5,10) 107.0226 -DE/DX = 0.0 ! ! A25 A(1,6,5) 110.8683 -DE/DX = 0.0 ! ! A26 A(1,6,7) 109.3632 -DE/DX = 0.0 ! ! A27 A(1,6,8) 109.5873 -DE/DX = 0.0 ! ! A28 A(5,6,7) 109.3728 -DE/DX = 0.0 ! ! A29 A(5,6,8) 110.6475 -DE/DX = 0.0 ! ! A30 A(7,6,8) 106.9114 -DE/DX = 0.0 ! ! A31 A(2,14,15) 108.9565 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 15.1207 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -165.1306 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -107.513 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 72.2357 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 137.7105 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -42.5408 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -45.3143 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 75.367 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -167.7401 -DE/DX = 0.0 ! ! D10 D(16,1,6,5) 76.1541 -DE/DX = 0.0 ! ! D11 D(16,1,6,7) -163.1646 -DE/DX = 0.0 ! ! D12 D(16,1,6,8) -46.2717 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) -166.2848 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) -45.6035 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 71.2894 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.8927 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -178.3853 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -178.8225 -DE/DX = 0.0 ! ! D19 D(14,2,3,13) 1.8995 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) -178.0505 -DE/DX = 0.0 ! ! D21 D(3,2,14,15) 1.6876 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 13.7743 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 135.2832 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) -108.3462 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -166.9294 -DE/DX = 0.0 ! ! D26 D(13,3,4,11) -45.4205 -DE/DX = 0.0 ! ! D27 D(13,3,4,12) 70.9501 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -43.8782 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) 76.7729 -DE/DX = 0.0 ! ! D30 D(3,4,5,10) -166.4248 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -165.2468 -DE/DX = 0.0 ! ! D32 D(11,4,5,9) -44.5957 -DE/DX = 0.0 ! ! D33 D(11,4,5,10) 72.2067 -DE/DX = 0.0 ! ! D34 D(12,4,5,6) 77.9709 -DE/DX = 0.0 ! ! D35 D(12,4,5,9) -161.378 -DE/DX = 0.0 ! ! D36 D(12,4,5,10) -44.5757 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 61.2165 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) -59.4591 -DE/DX = 0.0 ! ! D39 D(4,5,6,8) -176.9764 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -59.3976 -DE/DX = 0.0 ! ! D41 D(9,5,6,7) 179.9267 -DE/DX = 0.0 ! ! D42 D(9,5,6,8) 62.4095 -DE/DX = 0.0 ! ! D43 D(10,5,6,1) -177.0386 -DE/DX = 0.0 ! ! D44 D(10,5,6,7) 62.2858 -DE/DX = 0.0 ! ! D45 D(10,5,6,8) -55.2315 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015672 -0.008346 0.000932 2 6 0 0.013143 -0.000703 1.507970 3 6 0 1.166147 -0.007341 2.195945 4 6 0 2.542822 -0.003671 1.592574 5 6 0 2.483016 0.351167 0.095935 6 6 0 1.341116 -0.394180 -0.604169 7 1 0 1.492963 -1.476498 -0.497131 8 1 0 1.339361 -0.177260 -1.678137 9 1 0 2.330367 1.433081 -0.013158 10 1 0 3.445147 0.114141 -0.371996 11 1 0 3.176425 0.718453 2.122685 12 1 0 3.014706 -0.987692 1.733062 13 17 0 1.099201 -0.041528 3.979272 14 8 0 -1.233989 0.018764 2.055724 15 1 0 -1.152969 0.054219 3.026344 16 1 0 -0.327108 0.986577 -0.348757 17 1 0 -0.799873 -0.704978 -0.320698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507332 0.000000 3 C 2.492945 1.342673 0.000000 4 C 3.013177 2.531095 1.503098 0.000000 5 C 2.526206 2.866692 2.504538 1.539291 0.000000 6 C 1.534891 2.525761 2.832119 2.534221 1.532848 7 H 2.163219 2.896250 3.085107 2.763746 2.161548 8 H 2.164237 3.455619 3.881672 3.489413 2.175893 9 H 2.753509 3.120752 2.882769 2.165125 1.098062 10 H 3.483008 3.914858 3.435538 2.165088 1.095827 11 H 3.901225 3.301728 2.138541 1.097239 2.173346 12 H 3.625271 3.167680 2.143017 1.100323 2.180694 13 Cl 4.131734 2.699726 1.784911 2.789588 4.141190 14 O 2.388975 1.362260 2.404370 3.805169 4.215138 15 H 3.232719 1.915279 2.464072 3.964582 4.679301 16 H 1.099613 2.130241 3.113389 3.603589 2.915183 17 H 1.097138 2.121561 3.268856 3.914850 3.473670 6 7 8 9 10 6 C 0.000000 7 H 1.098147 0.000000 8 H 1.095657 1.762495 0.000000 9 H 2.160277 3.066125 2.519414 0.000000 10 H 2.176979 2.521272 2.495045 1.763831 0.000000 11 H 3.470165 3.809893 4.315478 2.405895 2.580861 12 H 2.935271 2.743792 3.885854 3.062311 2.414661 13 Cl 4.603349 4.717241 5.664130 4.430546 4.945829 14 O 3.725148 4.023574 4.538973 4.357201 5.272308 15 H 4.427431 4.664646 5.328924 4.824257 5.717952 16 H 2.180527 3.066172 2.428762 2.715542 3.871897 17 H 2.181923 2.425587 2.587943 3.803193 4.323630 11 12 13 14 15 11 H 0.000000 12 H 1.757524 0.000000 13 Cl 2.887792 3.099974 0.000000 14 O 4.466072 4.378182 3.024475 0.000000 15 H 4.472298 4.486387 2.447347 0.974640 0.000000 16 H 4.295889 4.404479 4.671530 2.746020 3.597589 17 H 4.879264 4.341529 4.747250 2.521833 3.450180 16 17 16 H 0.000000 17 H 1.756603 0.000000 Stoichiometry C6H9ClO Framework group C1[X(C6H9ClO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460748 1.249977 -0.051239 2 6 0 0.016206 0.949019 -0.042167 3 6 0 0.484100 -0.308594 0.005321 4 6 0 -0.358437 -1.552993 0.035427 5 6 0 -1.817712 -1.234531 -0.336746 6 6 0 -2.303369 0.037349 0.367585 7 1 0 -2.231084 -0.098183 1.454936 8 1 0 -3.358166 0.226562 0.139408 9 1 0 -1.891874 -1.097828 -1.423738 10 1 0 -2.453247 -2.088533 -0.076717 11 1 0 0.051912 -2.293753 -0.662298 12 1 0 -0.310678 -2.012189 1.034210 13 17 0 2.249896 -0.564074 0.056322 14 8 0 0.780719 2.075416 -0.092208 15 1 0 1.720813 1.819245 -0.115063 16 1 0 -1.743234 1.588923 -1.058445 17 1 0 -1.638676 2.100321 0.618812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6089380 1.3876556 0.9414358 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.55126 -19.18223 -10.25386 -10.23170 -10.19563 Alpha occ. eigenvalues -- -10.19389 -10.18558 -10.18522 -9.46739 -7.23074 Alpha occ. eigenvalues -- -7.22201 -7.22172 -1.06300 -0.87053 -0.82057 Alpha occ. eigenvalues -- -0.74688 -0.72574 -0.63403 -0.61091 -0.55638 Alpha occ. eigenvalues -- -0.49570 -0.47600 -0.45783 -0.43559 -0.41532 Alpha occ. eigenvalues -- -0.40876 -0.39583 -0.37491 -0.35846 -0.34381 Alpha occ. eigenvalues -- -0.34190 -0.32642 -0.32352 -0.31180 -0.21803 Alpha virt. eigenvalues -- 0.02741 0.03188 0.09497 0.10066 0.12702 Alpha virt. eigenvalues -- 0.13288 0.16672 0.17021 0.17140 0.19137 Alpha virt. eigenvalues -- 0.19644 0.20015 0.22139 0.24385 0.25602 Alpha virt. eigenvalues -- 0.28481 0.33067 0.39426 0.40162 0.43557 Alpha virt. eigenvalues -- 0.44611 0.49776 0.51292 0.53140 0.53585 Alpha virt. eigenvalues -- 0.56142 0.58232 0.59116 0.62828 0.64380 Alpha virt. eigenvalues -- 0.65205 0.66262 0.67869 0.69366 0.73326 Alpha virt. eigenvalues -- 0.75554 0.79494 0.80054 0.83434 0.84905 Alpha virt. eigenvalues -- 0.85938 0.86327 0.86961 0.88043 0.89267 Alpha virt. eigenvalues -- 0.91759 0.93579 0.94396 0.95653 0.95793 Alpha virt. eigenvalues -- 0.99101 1.01017 1.03128 1.05064 1.05285 Alpha virt. eigenvalues -- 1.14545 1.16126 1.21740 1.24390 1.33995 Alpha virt. eigenvalues -- 1.36449 1.44281 1.50711 1.52488 1.55939 Alpha virt. eigenvalues -- 1.64354 1.67212 1.72123 1.72876 1.77226 Alpha virt. eigenvalues -- 1.82139 1.85057 1.86060 1.89081 1.91829 Alpha virt. eigenvalues -- 1.92256 1.95038 1.97438 1.98282 2.03115 Alpha virt. eigenvalues -- 2.14183 2.16605 2.21159 2.23987 2.34297 Alpha virt. eigenvalues -- 2.36256 2.37466 2.39702 2.40937 2.45504 Alpha virt. eigenvalues -- 2.47922 2.53177 2.57269 2.58546 2.68288 Alpha virt. eigenvalues -- 2.70857 2.82751 2.98233 3.06877 3.93690 Alpha virt. eigenvalues -- 4.07877 4.17859 4.26424 4.30858 4.43855 Alpha virt. eigenvalues -- 4.49438 4.63194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.108779 0.387087 -0.071299 -0.019855 -0.038696 0.350942 2 C 0.387087 4.542911 0.604908 -0.019453 -0.013377 -0.031281 3 C -0.071299 0.604908 5.288710 0.344889 -0.034920 -0.006730 4 C -0.019855 -0.019453 0.344889 5.046967 0.362506 -0.040838 5 C -0.038696 -0.013377 -0.034920 0.362506 5.010020 0.368263 6 C 0.350942 -0.031281 -0.006730 -0.040838 0.368263 5.015789 7 H -0.038537 -0.002979 0.000285 -0.003493 -0.042369 0.378722 8 H -0.031283 0.004339 0.000306 0.004765 -0.032586 0.372199 9 H -0.002619 -0.000388 -0.001469 -0.040004 0.379491 -0.043897 10 H 0.004739 0.000491 0.004584 -0.031861 0.371531 -0.032742 11 H -0.000195 0.001160 -0.038977 0.373756 -0.031052 0.005618 12 H 0.001171 -0.004275 -0.039775 0.365842 -0.028376 -0.005926 13 Cl 0.004925 -0.067049 0.192264 -0.060321 0.004094 -0.000175 14 O -0.060301 0.316114 -0.067876 0.002888 -0.000098 0.002251 15 H 0.006913 -0.023503 -0.011226 0.000382 -0.000017 -0.000251 16 H 0.358921 -0.032573 -0.002679 0.000980 -0.005403 -0.027803 17 H 0.361946 -0.035479 0.003293 -0.000085 0.005408 -0.031013 7 8 9 10 11 12 1 C -0.038537 -0.031283 -0.002619 0.004739 -0.000195 0.001171 2 C -0.002979 0.004339 -0.000388 0.000491 0.001160 -0.004275 3 C 0.000285 0.000306 -0.001469 0.004584 -0.038977 -0.039775 4 C -0.003493 0.004765 -0.040004 -0.031861 0.373756 0.365842 5 C -0.042369 -0.032586 0.379491 0.371531 -0.031052 -0.028376 6 C 0.378722 0.372199 -0.043897 -0.032742 0.005618 -0.005926 7 H 0.588607 -0.034482 0.005739 -0.003486 0.000055 0.003119 8 H -0.034482 0.582332 -0.003649 -0.003152 -0.000118 -0.000175 9 H 0.005739 -0.003649 0.589684 -0.034055 -0.005932 0.005238 10 H -0.003486 -0.003152 -0.034055 0.582075 -0.001507 -0.004534 11 H 0.000055 -0.000118 -0.005932 -0.001507 0.575537 -0.040515 12 H 0.003119 -0.000175 0.005238 -0.004534 -0.040515 0.584346 13 Cl -0.000089 0.000008 -0.000058 -0.000135 0.000258 0.002905 14 O -0.000015 -0.000047 -0.000041 0.000001 -0.000025 -0.000024 15 H -0.000001 0.000004 0.000000 -0.000000 -0.000004 -0.000007 16 H 0.005051 -0.004597 0.003137 -0.000160 0.000105 -0.000063 17 H -0.005128 -0.001699 0.000082 -0.000120 -0.000012 0.000107 13 14 15 16 17 1 C 0.004925 -0.060301 0.006913 0.358921 0.361946 2 C -0.067049 0.316114 -0.023503 -0.032573 -0.035479 3 C 0.192264 -0.067876 -0.011226 -0.002679 0.003293 4 C -0.060321 0.002888 0.000382 0.000980 -0.000085 5 C 0.004094 -0.000098 -0.000017 -0.005403 0.005408 6 C -0.000175 0.002251 -0.000251 -0.027803 -0.031013 7 H -0.000089 -0.000015 -0.000001 0.005051 -0.005128 8 H 0.000008 -0.000047 0.000004 -0.004597 -0.001699 9 H -0.000058 -0.000041 0.000000 0.003137 0.000082 10 H -0.000135 0.000001 -0.000000 -0.000160 -0.000120 11 H 0.000258 -0.000025 -0.000004 0.000105 -0.000012 12 H 0.002905 -0.000024 -0.000007 -0.000063 0.000107 13 Cl 16.998056 -0.008365 0.027457 -0.000097 -0.000115 14 O -0.008365 8.218956 0.234879 0.001795 0.001968 15 H 0.027457 0.234879 0.333925 -0.000224 -0.000121 16 H -0.000097 0.001795 -0.000224 0.570044 -0.035809 17 H -0.000115 0.001968 -0.000121 -0.035809 0.570826 Mulliken charges: 1 1 C -0.322639 2 C 0.373348 3 C -0.164289 4 C -0.287065 5 C -0.274419 6 C -0.273128 7 H 0.149001 8 H 0.147835 9 H 0.148740 10 H 0.148332 11 H 0.161847 12 H 0.160941 13 Cl -0.093562 14 O -0.642059 15 H 0.431793 16 H 0.169375 17 H 0.165950 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012686 2 C 0.373348 3 C -0.164289 4 C 0.035723 5 C 0.022653 6 C 0.023708 13 Cl -0.093562 14 O -0.210266 Electronic spatial extent (au): = 1211.4080 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0000 Y= -0.5073 Z= -0.1126 Tot= 2.0664 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5375 YY= -56.2126 ZZ= -55.3072 XY= 2.4140 XZ= -0.2384 YZ= -0.0221 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1483 YY= -1.5268 ZZ= -0.6215 XY= 2.4140 XZ= -0.2384 YZ= -0.0221 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.4544 YYY= -5.2173 ZZZ= -0.3385 XYY= 2.2810 XXY= 11.9133 XXZ= -1.1707 XZZ= 1.2745 YZZ= 1.8660 YYZ= 0.4248 XYZ= 0.1149 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -914.2735 YYYY= -545.7390 ZZZZ= -94.2451 XXXY= 20.1846 XXXZ= 0.8528 YYYX= 5.9485 YYYZ= 1.5360 ZZZX= 0.4616 ZZZY= -1.7872 XXYY= -228.8016 XXZZ= -175.8456 YYZZ= -101.8493 XXYZ= -2.4131 YYXZ= -2.1823 ZZXY= 0.2896 N-N= 4.486381080586D+02 E-N=-2.709682372338D+03 KE= 7.650999950572D+02 B after Tr= -0.013053 -0.003602 -0.010066 Rot= 0.999997 0.001993 0.000995 -0.000596 Ang= 0.26 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,4,A7,3,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 Cl,3,B12,2,A11,1,D10,0 O,2,B13,3,A12,4,D11,0 H,14,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.50733218 B2=1.34267301 B3=1.50309781 B4=1.53929079 B5=1.53489112 B6=1.09814684 B7=1.09565653 B8=1.09806208 B9=1.09582711 B10=1.09723851 B11=1.10032266 B12=1.78491084 B13=1.36226032 B14=0.97464005 B15=1.09961271 B16=1.09713806 A1=121.91651775 A2=125.50790677 A3=110.81016372 A4=112.24265199 A5=109.36324896 A6=109.58734135 A7=109.2158882 A8=109.34199632 A9=109.66697998 A10=109.83746883 A11=118.67389758 A12=125.46497523 A13=108.9565115 A14=108.58890688 A15=108.05803707 D1=0.89268227 D2=13.77430255 D3=15.12066555 D4=75.36696039 D5=-167.74013896 D6=76.77290831 D7=-166.42475463 D8=135.28321734 D9=-108.34620802 D10=-178.38529015 D11=-178.82250513 D12=1.68760858 D13=-107.51297169 D14=137.71051152 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C6H9Cl1O1\BESSELMAN\19-Jan-2 021\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connec tivity\\C6H9OCl -chlorocyclohexanone enol in water\\0,1\C,-0.015672224 2,-0.0083463381,0.0009323966\C,0.0131433601,-0.0007029689,1.5079697404 \C,1.1661470093,-0.0073408137,2.1959445413\C,2.5428219544,-0.003670848 5,1.5925742898\C,2.4830157828,0.3511668783,0.0959348752\C,1.341116232, -0.3941801516,-0.6041693368\H,1.492963159,-1.4764978914,-0.4971305945\ H,1.3393612945,-0.1772602259,-1.6781366982\H,2.3303674167,1.4330807613 ,-0.013157505\H,3.4451468029,0.114140973,-0.3719964061\H,3.1764245823, 0.7184525252,2.122685486\H,3.0147063117,-0.9876922818,1.7330624934\Cl, 1.0992013737,-0.0415284565,3.9792718214\O,-1.2339889838,0.0187640572,2 .0557243676\H,-1.1529685677,0.0542189542,3.0263436871\H,-0.3271078018, 0.9865773389,-0.3487572865\H,-0.7998730798,-0.7049775874,-0.3206975923 \\Version=ES64L-G16RevC.01\State=1-A\HF=-769.4734754\RMSD=6.938e-09\RM SF=1.659e-05\Dipole=0.3373361,0.0463941,-0.7382572\Quadrupole=-0.40362 48,-0.4623828,0.8660077,-0.0693519,-2.1671017,0.1222101\PG=C01 [X(C6H9 Cl1O1)]\\@ The archive entry for this job was punched. THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 22 minutes 47.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 57.3 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 19 20:24:30 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556958/Gau-17203.chk" ------------------------------------------ C6H9OCl -chlorocyclohexanone enol in water ------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0156722242,-0.0083463381,0.0009323966 C,0,0.0131433601,-0.0007029689,1.5079697404 C,0,1.1661470093,-0.0073408137,2.1959445413 C,0,2.5428219544,-0.0036708485,1.5925742898 C,0,2.4830157828,0.3511668783,0.0959348752 C,0,1.341116232,-0.3941801516,-0.6041693368 H,0,1.492963159,-1.4764978914,-0.4971305945 H,0,1.3393612945,-0.1772602259,-1.6781366982 H,0,2.3303674167,1.4330807613,-0.013157505 H,0,3.4451468029,0.114140973,-0.3719964061 H,0,3.1764245823,0.7184525252,2.122685486 H,0,3.0147063117,-0.9876922818,1.7330624934 Cl,0,1.0992013737,-0.0415284565,3.9792718214 O,0,-1.2339889838,0.0187640572,2.0557243676 H,0,-1.1529685677,0.0542189542,3.0263436871 H,0,-0.3271078018,0.9865773389,-0.3487572865 H,0,-0.7998730798,-0.7049775874,-0.3206975923 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5073 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5349 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0971 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3427 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.3623 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5031 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.7849 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5393 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0972 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.1003 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5328 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0981 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.0958 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0981 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0957 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.9746 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.2427 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 108.5889 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 108.058 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 110.6361 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 110.8945 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 106.1908 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.9165 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 112.618 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 125.465 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 125.5079 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 118.6739 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 115.8146 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 110.8102 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 109.667 calculate D2E/DX2 analytically ! ! A15 A(3,4,12) 109.8375 calculate D2E/DX2 analytically ! ! A16 A(5,4,11) 109.9055 calculate D2E/DX2 analytically ! ! A17 A(5,4,12) 110.3014 calculate D2E/DX2 analytically ! ! A18 A(11,4,12) 106.2145 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 111.1575 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 109.2159 calculate D2E/DX2 analytically ! ! A21 A(4,5,10) 109.342 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 109.2786 calculate D2E/DX2 analytically ! ! A23 A(6,5,10) 110.7235 calculate D2E/DX2 analytically ! ! A24 A(9,5,10) 107.0226 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 110.8683 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 109.3632 calculate D2E/DX2 analytically ! ! A27 A(1,6,8) 109.5873 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 109.3728 calculate D2E/DX2 analytically ! ! A29 A(5,6,8) 110.6475 calculate D2E/DX2 analytically ! ! A30 A(7,6,8) 106.9114 calculate D2E/DX2 analytically ! ! A31 A(2,14,15) 108.9565 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 15.1207 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -165.1306 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -107.513 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 72.2357 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 137.7105 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -42.5408 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -45.3143 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 75.367 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) -167.7401 calculate D2E/DX2 analytically ! ! D10 D(16,1,6,5) 76.1541 calculate D2E/DX2 analytically ! ! D11 D(16,1,6,7) -163.1646 calculate D2E/DX2 analytically ! ! D12 D(16,1,6,8) -46.2717 calculate D2E/DX2 analytically ! ! D13 D(17,1,6,5) -166.2848 calculate D2E/DX2 analytically ! ! D14 D(17,1,6,7) -45.6035 calculate D2E/DX2 analytically ! ! D15 D(17,1,6,8) 71.2894 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.8927 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -178.3853 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) -178.8225 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,13) 1.8995 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) -178.0505 calculate D2E/DX2 analytically ! ! D21 D(3,2,14,15) 1.6876 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 13.7743 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) 135.2832 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,12) -108.3462 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -166.9294 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,11) -45.4205 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,12) 70.9501 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -43.8782 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) 76.7729 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,10) -166.4248 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) -165.2468 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,9) -44.5957 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,10) 72.2067 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,6) 77.9709 calculate D2E/DX2 analytically ! ! D35 D(12,4,5,9) -161.378 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,10) -44.5757 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 61.2165 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,7) -59.4591 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,8) -176.9764 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) -59.3976 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,7) 179.9267 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,8) 62.4095 calculate D2E/DX2 analytically ! ! D43 D(10,5,6,1) -177.0386 calculate D2E/DX2 analytically ! ! D44 D(10,5,6,7) 62.2858 calculate D2E/DX2 analytically ! ! D45 D(10,5,6,8) -55.2315 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015672 -0.008346 0.000932 2 6 0 0.013143 -0.000703 1.507970 3 6 0 1.166147 -0.007341 2.195945 4 6 0 2.542822 -0.003671 1.592574 5 6 0 2.483016 0.351167 0.095935 6 6 0 1.341116 -0.394180 -0.604169 7 1 0 1.492963 -1.476498 -0.497131 8 1 0 1.339361 -0.177260 -1.678137 9 1 0 2.330367 1.433081 -0.013158 10 1 0 3.445147 0.114141 -0.371996 11 1 0 3.176425 0.718453 2.122685 12 1 0 3.014706 -0.987692 1.733062 13 17 0 1.099201 -0.041528 3.979272 14 8 0 -1.233989 0.018764 2.055724 15 1 0 -1.152969 0.054219 3.026344 16 1 0 -0.327108 0.986577 -0.348757 17 1 0 -0.799873 -0.704978 -0.320698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507332 0.000000 3 C 2.492945 1.342673 0.000000 4 C 3.013177 2.531095 1.503098 0.000000 5 C 2.526206 2.866692 2.504538 1.539291 0.000000 6 C 1.534891 2.525761 2.832119 2.534221 1.532848 7 H 2.163219 2.896250 3.085107 2.763746 2.161548 8 H 2.164237 3.455619 3.881672 3.489413 2.175893 9 H 2.753509 3.120752 2.882769 2.165125 1.098062 10 H 3.483008 3.914858 3.435538 2.165088 1.095827 11 H 3.901225 3.301728 2.138541 1.097239 2.173346 12 H 3.625271 3.167680 2.143017 1.100323 2.180694 13 Cl 4.131734 2.699726 1.784911 2.789588 4.141190 14 O 2.388975 1.362260 2.404370 3.805169 4.215138 15 H 3.232719 1.915279 2.464072 3.964582 4.679301 16 H 1.099613 2.130241 3.113389 3.603589 2.915183 17 H 1.097138 2.121561 3.268856 3.914850 3.473670 6 7 8 9 10 6 C 0.000000 7 H 1.098147 0.000000 8 H 1.095657 1.762495 0.000000 9 H 2.160277 3.066125 2.519414 0.000000 10 H 2.176979 2.521272 2.495045 1.763831 0.000000 11 H 3.470165 3.809893 4.315478 2.405895 2.580861 12 H 2.935271 2.743792 3.885854 3.062311 2.414661 13 Cl 4.603349 4.717241 5.664130 4.430546 4.945829 14 O 3.725148 4.023574 4.538973 4.357201 5.272308 15 H 4.427431 4.664646 5.328924 4.824257 5.717952 16 H 2.180527 3.066172 2.428762 2.715542 3.871897 17 H 2.181923 2.425587 2.587943 3.803193 4.323630 11 12 13 14 15 11 H 0.000000 12 H 1.757524 0.000000 13 Cl 2.887792 3.099974 0.000000 14 O 4.466072 4.378182 3.024475 0.000000 15 H 4.472298 4.486387 2.447347 0.974640 0.000000 16 H 4.295889 4.404479 4.671530 2.746020 3.597589 17 H 4.879264 4.341529 4.747250 2.521833 3.450180 16 17 16 H 0.000000 17 H 1.756603 0.000000 Stoichiometry C6H9ClO Framework group C1[X(C6H9ClO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460748 1.249977 -0.051239 2 6 0 0.016206 0.949019 -0.042167 3 6 0 0.484100 -0.308594 0.005321 4 6 0 -0.358437 -1.552993 0.035427 5 6 0 -1.817712 -1.234531 -0.336746 6 6 0 -2.303369 0.037349 0.367585 7 1 0 -2.231084 -0.098183 1.454936 8 1 0 -3.358166 0.226562 0.139408 9 1 0 -1.891874 -1.097828 -1.423738 10 1 0 -2.453247 -2.088533 -0.076717 11 1 0 0.051912 -2.293753 -0.662298 12 1 0 -0.310678 -2.012189 1.034210 13 17 0 2.249896 -0.564074 0.056322 14 8 0 0.780719 2.075416 -0.092208 15 1 0 1.720813 1.819245 -0.115063 16 1 0 -1.743234 1.588923 -1.058445 17 1 0 -1.638676 2.100321 0.618812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6089380 1.3876556 0.9414358 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of A symmetry. There are 142 symmetry adapted basis functions of A symmetry. 142 basis functions, 284 primitive gaussians, 142 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 448.6381080586 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.460748 1.249977 -0.051239 2 C 2 1.9255 1.100 0.016206 0.949019 -0.042167 3 C 3 1.9255 1.100 0.484100 -0.308594 0.005321 4 C 4 1.9255 1.100 -0.358437 -1.552993 0.035427 5 C 5 1.9255 1.100 -1.817712 -1.234531 -0.336746 6 C 6 1.9255 1.100 -2.303369 0.037349 0.367585 7 H 7 1.4430 1.100 -2.231084 -0.098183 1.454936 8 H 8 1.4430 1.100 -3.358166 0.226562 0.139408 9 H 9 1.4430 1.100 -1.891874 -1.097828 -1.423738 10 H 10 1.4430 1.100 -2.453247 -2.088533 -0.076717 11 H 11 1.4430 1.100 0.051912 -2.293753 -0.662298 12 H 12 1.4430 1.100 -0.310678 -2.012189 1.034210 13 Cl 13 1.9735 1.100 2.249896 -0.564074 0.056322 14 O 14 1.7500 1.100 0.780719 2.075416 -0.092208 15 H 15 1.4430 1.100 1.720813 1.819245 -0.115063 16 H 16 1.4430 1.100 -1.743234 1.588923 -1.058445 17 H 17 1.4430 1.100 -1.638676 2.100321 0.618812 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 142 RedAO= T EigKep= 1.96D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/556958/Gau-17203.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5540643. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 420. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1355 1311. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1337. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-12 for 932 915. Error on total polarization charges = 0.00868 SCF Done: E(RB3LYP) = -769.473475371 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0057 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 142 NBasis= 142 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 142 NOA= 35 NOB= 35 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=63143316. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.94D-15 1.85D-09 XBig12= 7.27D+01 5.53D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.94D-15 1.85D-09 XBig12= 1.10D+01 1.01D+00. 51 vectors produced by pass 2 Test12= 6.94D-15 1.85D-09 XBig12= 1.15D-01 5.90D-02. 51 vectors produced by pass 3 Test12= 6.94D-15 1.85D-09 XBig12= 3.49D-04 2.27D-03. 51 vectors produced by pass 4 Test12= 6.94D-15 1.85D-09 XBig12= 4.27D-07 8.81D-05. 26 vectors produced by pass 5 Test12= 6.94D-15 1.85D-09 XBig12= 3.58D-10 2.71D-06. 4 vectors produced by pass 6 Test12= 6.94D-15 1.85D-09 XBig12= 2.72D-13 7.29D-08. 1 vectors produced by pass 7 Test12= 6.94D-15 1.85D-09 XBig12= 2.23D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 286 with 54 vectors. Isotropic polarizability for W= 0.000000 95.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.55126 -19.18223 -10.25386 -10.23170 -10.19563 Alpha occ. eigenvalues -- -10.19389 -10.18558 -10.18522 -9.46739 -7.23074 Alpha occ. eigenvalues -- -7.22201 -7.22172 -1.06300 -0.87053 -0.82057 Alpha occ. eigenvalues -- -0.74688 -0.72574 -0.63403 -0.61091 -0.55638 Alpha occ. eigenvalues -- -0.49570 -0.47600 -0.45783 -0.43559 -0.41532 Alpha occ. eigenvalues -- -0.40876 -0.39583 -0.37491 -0.35846 -0.34381 Alpha occ. eigenvalues -- -0.34190 -0.32642 -0.32352 -0.31180 -0.21803 Alpha virt. eigenvalues -- 0.02741 0.03188 0.09497 0.10066 0.12702 Alpha virt. eigenvalues -- 0.13288 0.16672 0.17021 0.17140 0.19137 Alpha virt. eigenvalues -- 0.19644 0.20015 0.22139 0.24385 0.25602 Alpha virt. eigenvalues -- 0.28481 0.33067 0.39426 0.40162 0.43557 Alpha virt. eigenvalues -- 0.44611 0.49776 0.51292 0.53140 0.53585 Alpha virt. eigenvalues -- 0.56142 0.58232 0.59116 0.62828 0.64380 Alpha virt. eigenvalues -- 0.65205 0.66262 0.67869 0.69366 0.73326 Alpha virt. eigenvalues -- 0.75554 0.79494 0.80054 0.83434 0.84905 Alpha virt. eigenvalues -- 0.85938 0.86327 0.86961 0.88043 0.89267 Alpha virt. eigenvalues -- 0.91759 0.93579 0.94396 0.95653 0.95793 Alpha virt. eigenvalues -- 0.99101 1.01017 1.03128 1.05064 1.05285 Alpha virt. eigenvalues -- 1.14545 1.16126 1.21740 1.24390 1.33995 Alpha virt. eigenvalues -- 1.36449 1.44281 1.50711 1.52488 1.55939 Alpha virt. eigenvalues -- 1.64354 1.67212 1.72123 1.72876 1.77226 Alpha virt. eigenvalues -- 1.82139 1.85057 1.86060 1.89081 1.91829 Alpha virt. eigenvalues -- 1.92256 1.95038 1.97438 1.98282 2.03115 Alpha virt. eigenvalues -- 2.14183 2.16605 2.21159 2.23987 2.34297 Alpha virt. eigenvalues -- 2.36256 2.37466 2.39702 2.40937 2.45504 Alpha virt. eigenvalues -- 2.47922 2.53177 2.57269 2.58546 2.68288 Alpha virt. eigenvalues -- 2.70857 2.82751 2.98233 3.06877 3.93690 Alpha virt. eigenvalues -- 4.07877 4.17859 4.26424 4.30858 4.43855 Alpha virt. eigenvalues -- 4.49438 4.63194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.108779 0.387087 -0.071298 -0.019855 -0.038696 0.350942 2 C 0.387087 4.542911 0.604908 -0.019453 -0.013377 -0.031281 3 C -0.071298 0.604908 5.288710 0.344889 -0.034920 -0.006730 4 C -0.019855 -0.019453 0.344889 5.046967 0.362506 -0.040838 5 C -0.038696 -0.013377 -0.034920 0.362506 5.010020 0.368263 6 C 0.350942 -0.031281 -0.006730 -0.040838 0.368263 5.015789 7 H -0.038537 -0.002979 0.000285 -0.003493 -0.042369 0.378722 8 H -0.031283 0.004339 0.000306 0.004765 -0.032586 0.372199 9 H -0.002619 -0.000388 -0.001469 -0.040004 0.379491 -0.043897 10 H 0.004739 0.000491 0.004584 -0.031861 0.371531 -0.032742 11 H -0.000195 0.001160 -0.038977 0.373756 -0.031052 0.005618 12 H 0.001171 -0.004275 -0.039775 0.365842 -0.028376 -0.005926 13 Cl 0.004925 -0.067049 0.192264 -0.060321 0.004094 -0.000175 14 O -0.060301 0.316114 -0.067876 0.002888 -0.000098 0.002251 15 H 0.006913 -0.023503 -0.011226 0.000382 -0.000017 -0.000251 16 H 0.358921 -0.032573 -0.002679 0.000980 -0.005403 -0.027803 17 H 0.361946 -0.035479 0.003293 -0.000085 0.005408 -0.031013 7 8 9 10 11 12 1 C -0.038537 -0.031283 -0.002619 0.004739 -0.000195 0.001171 2 C -0.002979 0.004339 -0.000388 0.000491 0.001160 -0.004275 3 C 0.000285 0.000306 -0.001469 0.004584 -0.038977 -0.039775 4 C -0.003493 0.004765 -0.040004 -0.031861 0.373756 0.365842 5 C -0.042369 -0.032586 0.379491 0.371531 -0.031052 -0.028376 6 C 0.378722 0.372199 -0.043897 -0.032742 0.005618 -0.005926 7 H 0.588607 -0.034482 0.005739 -0.003486 0.000055 0.003119 8 H -0.034482 0.582332 -0.003649 -0.003152 -0.000118 -0.000175 9 H 0.005739 -0.003649 0.589684 -0.034055 -0.005932 0.005238 10 H -0.003486 -0.003152 -0.034055 0.582075 -0.001507 -0.004534 11 H 0.000055 -0.000118 -0.005932 -0.001507 0.575537 -0.040515 12 H 0.003119 -0.000175 0.005238 -0.004534 -0.040515 0.584346 13 Cl -0.000089 0.000008 -0.000058 -0.000135 0.000258 0.002905 14 O -0.000015 -0.000047 -0.000041 0.000001 -0.000025 -0.000024 15 H -0.000001 0.000004 0.000000 -0.000000 -0.000004 -0.000007 16 H 0.005051 -0.004597 0.003137 -0.000160 0.000105 -0.000063 17 H -0.005128 -0.001699 0.000082 -0.000120 -0.000012 0.000107 13 14 15 16 17 1 C 0.004925 -0.060301 0.006913 0.358921 0.361946 2 C -0.067049 0.316114 -0.023503 -0.032573 -0.035479 3 C 0.192264 -0.067876 -0.011226 -0.002679 0.003293 4 C -0.060321 0.002888 0.000382 0.000980 -0.000085 5 C 0.004094 -0.000098 -0.000017 -0.005403 0.005408 6 C -0.000175 0.002251 -0.000251 -0.027803 -0.031013 7 H -0.000089 -0.000015 -0.000001 0.005051 -0.005128 8 H 0.000008 -0.000047 0.000004 -0.004597 -0.001699 9 H -0.000058 -0.000041 0.000000 0.003137 0.000082 10 H -0.000135 0.000001 -0.000000 -0.000160 -0.000120 11 H 0.000258 -0.000025 -0.000004 0.000105 -0.000012 12 H 0.002905 -0.000024 -0.000007 -0.000063 0.000107 13 Cl 16.998056 -0.008365 0.027457 -0.000097 -0.000115 14 O -0.008365 8.218956 0.234879 0.001795 0.001968 15 H 0.027457 0.234879 0.333925 -0.000224 -0.000121 16 H -0.000097 0.001795 -0.000224 0.570044 -0.035809 17 H -0.000115 0.001968 -0.000121 -0.035809 0.570826 Mulliken charges: 1 1 C -0.322639 2 C 0.373348 3 C -0.164289 4 C -0.287065 5 C -0.274419 6 C -0.273128 7 H 0.149001 8 H 0.147835 9 H 0.148740 10 H 0.148332 11 H 0.161847 12 H 0.160940 13 Cl -0.093563 14 O -0.642059 15 H 0.431793 16 H 0.169375 17 H 0.165950 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012686 2 C 0.373348 3 C -0.164289 4 C 0.035723 5 C 0.022653 6 C 0.023708 13 Cl -0.093563 14 O -0.210266 APT charges: 1 1 C 0.137856 2 C 0.620042 3 C 0.237393 4 C 0.137162 5 C 0.158892 6 C 0.159131 7 H -0.055909 8 H -0.053600 9 H -0.057792 10 H -0.063271 11 H -0.044991 12 H -0.073583 13 Cl -0.501666 14 O -0.841763 15 H 0.353146 16 H -0.063967 17 H -0.047082 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026807 2 C 0.620042 3 C 0.237393 4 C 0.018588 5 C 0.037830 6 C 0.049622 13 Cl -0.501666 14 O -0.488617 Electronic spatial extent (au): = 1211.4080 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0000 Y= -0.5073 Z= -0.1126 Tot= 2.0664 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5375 YY= -56.2126 ZZ= -55.3072 XY= 2.4140 XZ= -0.2384 YZ= -0.0221 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1483 YY= -1.5268 ZZ= -0.6215 XY= 2.4140 XZ= -0.2384 YZ= -0.0221 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.4544 YYY= -5.2173 ZZZ= -0.3385 XYY= 2.2810 XXY= 11.9133 XXZ= -1.1707 XZZ= 1.2745 YZZ= 1.8660 YYZ= 0.4248 XYZ= 0.1149 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -914.2735 YYYY= -545.7391 ZZZZ= -94.2451 XXXY= 20.1846 XXXZ= 0.8528 YYYX= 5.9485 YYYZ= 1.5360 ZZZX= 0.4616 ZZZY= -1.7872 XXYY= -228.8016 XXZZ= -175.8456 YYZZ= -101.8493 XXYZ= -2.4131 YYXZ= -2.1823 ZZXY= 0.2896 N-N= 4.486381080586D+02 E-N=-2.709682374223D+03 KE= 7.650999965812D+02 Exact polarizability: 112.264 -9.160 106.626 1.018 -1.873 66.167 Approx polarizability: 118.228 -12.462 125.072 1.482 -2.937 76.624 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.9218 -0.0045 -0.0044 -0.0026 7.4890 9.7421 Low frequencies --- 121.1445 147.0546 244.9053 Diagonal vibrational polarizability: 10.7761791 12.6772307 25.5278077 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 121.1437 147.0538 244.9050 Red. masses -- 2.6886 2.9636 7.8988 Frc consts -- 0.0232 0.0378 0.2791 IR Inten -- 0.4416 0.5790 6.7863 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.07 0.00 -0.01 -0.22 0.06 0.02 0.02 2 6 0.00 -0.00 0.09 0.01 0.01 0.02 0.00 -0.16 0.01 3 6 0.00 -0.00 0.12 0.00 0.00 -0.04 -0.08 -0.18 0.02 4 6 -0.02 0.01 0.23 0.01 -0.00 0.05 -0.11 -0.16 -0.02 5 6 0.06 -0.00 -0.07 -0.03 -0.06 0.14 -0.12 0.01 0.01 6 6 -0.08 -0.01 -0.16 -0.01 0.05 -0.06 -0.04 0.08 -0.02 7 1 -0.33 -0.05 -0.15 -0.03 0.23 -0.03 -0.11 0.08 -0.02 8 1 -0.03 0.01 -0.38 -0.01 0.03 -0.10 -0.01 0.14 -0.08 9 1 0.29 -0.00 -0.09 -0.13 -0.25 0.12 -0.12 -0.01 0.01 10 1 0.01 -0.00 -0.20 0.00 -0.02 0.34 -0.20 0.08 0.04 11 1 0.08 -0.12 0.42 -0.03 -0.04 0.07 -0.21 -0.15 -0.09 12 1 -0.20 0.19 0.32 0.09 0.06 0.08 -0.14 -0.23 -0.05 13 17 0.01 -0.00 -0.10 0.00 0.00 -0.08 0.01 0.30 -0.01 14 8 0.00 -0.01 0.00 0.01 0.01 0.24 0.22 -0.33 0.01 15 1 0.00 -0.01 -0.01 0.01 0.02 0.39 0.17 -0.54 -0.00 16 1 0.10 0.17 0.10 0.12 -0.25 -0.33 0.10 0.10 0.03 17 1 -0.02 -0.07 0.18 -0.11 0.13 -0.43 0.15 0.01 0.06 4 5 6 A A A Frequencies -- 295.8086 309.0389 332.7046 Red. masses -- 2.3295 2.0515 6.4886 Frc consts -- 0.1201 0.1154 0.4232 IR Inten -- 2.8345 6.9094 4.1745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.11 0.01 0.01 0.02 -0.03 -0.07 -0.02 2 6 -0.01 -0.00 0.10 0.01 0.01 0.11 -0.02 -0.15 -0.02 3 6 -0.02 -0.00 0.24 0.01 0.02 0.17 0.11 -0.11 -0.06 4 6 -0.02 -0.02 0.01 0.04 -0.01 -0.11 -0.13 0.01 0.02 5 6 0.03 0.07 -0.09 -0.04 -0.04 0.08 -0.13 0.19 -0.03 6 6 0.08 -0.01 0.09 -0.09 0.04 -0.08 -0.16 0.11 0.07 7 1 0.33 -0.03 0.07 -0.32 0.11 -0.06 -0.17 0.10 0.07 8 1 0.02 -0.03 0.31 -0.04 0.05 -0.31 -0.15 0.17 0.05 9 1 0.15 0.29 -0.07 -0.20 -0.21 0.07 -0.03 0.38 -0.01 10 1 -0.03 0.05 -0.32 0.02 -0.02 0.29 -0.16 0.15 -0.24 11 1 0.06 0.11 -0.08 0.01 0.25 -0.40 -0.30 -0.13 0.06 12 1 -0.12 -0.19 -0.07 0.18 -0.35 -0.28 -0.25 0.06 0.05 13 17 -0.02 0.01 -0.04 0.04 -0.02 -0.01 0.28 -0.01 0.01 14 8 -0.01 -0.02 -0.03 -0.01 0.02 -0.07 -0.25 -0.01 0.01 15 1 -0.01 -0.02 -0.02 -0.02 0.03 -0.21 -0.19 0.20 0.00 16 1 0.07 -0.36 -0.25 0.13 0.04 0.00 0.01 -0.18 -0.08 17 1 -0.14 0.14 -0.38 -0.04 0.01 0.02 0.11 0.07 -0.16 7 8 9 A A A Frequencies -- 443.0355 451.8666 470.0582 Red. masses -- 1.2817 2.8589 3.4119 Frc consts -- 0.1482 0.3439 0.4442 IR Inten -- 108.1572 38.9756 15.9983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 0.00 -0.09 0.01 0.22 -0.01 0.02 2 6 -0.03 -0.02 -0.05 0.07 0.09 0.03 0.10 -0.06 0.00 3 6 -0.00 -0.01 0.04 -0.01 0.06 0.04 0.01 -0.10 0.05 4 6 0.05 -0.03 -0.00 -0.13 0.08 -0.01 -0.09 -0.12 0.01 5 6 0.06 0.03 0.02 -0.18 -0.10 -0.07 -0.08 -0.07 -0.03 6 6 0.00 0.03 -0.00 -0.05 -0.12 0.01 0.18 0.05 -0.07 7 1 -0.03 0.06 0.00 0.07 -0.21 -0.00 0.28 0.00 -0.08 8 1 0.00 -0.02 -0.05 -0.05 0.02 0.16 0.17 0.19 0.08 9 1 0.08 0.05 0.03 -0.28 -0.16 -0.06 -0.15 -0.23 -0.05 10 1 0.03 0.04 -0.01 -0.08 -0.14 0.06 -0.17 0.06 0.17 11 1 0.02 0.05 -0.09 -0.04 0.04 0.10 -0.05 -0.15 0.06 12 1 0.09 -0.12 -0.05 -0.23 0.14 0.03 -0.17 -0.09 0.03 13 17 -0.01 -0.01 -0.01 0.06 0.01 -0.00 -0.05 0.03 -0.00 14 8 -0.04 -0.03 -0.05 0.13 0.07 -0.08 -0.17 0.13 -0.01 15 1 -0.01 -0.00 0.94 0.14 0.01 0.69 -0.08 0.45 0.11 16 1 -0.07 0.13 0.05 -0.03 -0.14 0.01 0.25 0.19 0.08 17 1 0.07 0.00 0.09 -0.12 -0.11 -0.00 0.29 -0.10 0.16 10 11 12 A A A Frequencies -- 530.8395 584.9500 660.0372 Red. masses -- 2.8071 4.3567 3.0649 Frc consts -- 0.4661 0.8783 0.7867 IR Inten -- 21.0815 14.5669 23.8365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.16 -0.04 -0.07 0.16 0.02 0.04 -0.06 -0.00 2 6 -0.10 0.04 -0.15 -0.10 0.04 0.39 -0.03 -0.10 0.02 3 6 -0.09 0.03 0.14 -0.08 -0.01 -0.21 0.14 0.04 0.05 4 6 -0.03 -0.04 0.02 0.01 -0.06 -0.02 0.04 0.28 -0.04 5 6 -0.03 -0.07 -0.04 0.02 -0.04 -0.04 -0.01 0.04 -0.04 6 6 0.09 0.01 -0.06 0.11 0.05 -0.06 0.03 0.01 -0.05 7 1 0.43 -0.02 -0.08 0.34 0.01 -0.08 0.27 -0.08 -0.07 8 1 -0.00 -0.09 0.30 0.04 -0.06 0.18 -0.01 0.06 0.20 9 1 -0.11 -0.26 -0.05 -0.08 -0.24 -0.05 -0.33 -0.29 -0.06 10 1 -0.05 0.01 0.19 -0.03 0.07 0.20 0.24 -0.01 0.41 11 1 0.07 0.01 0.03 0.03 -0.19 0.14 0.09 0.17 0.12 12 1 -0.10 -0.07 0.01 -0.02 0.15 0.08 -0.12 0.36 0.01 13 17 0.10 -0.03 -0.01 0.05 -0.02 0.02 -0.04 0.00 -0.00 14 8 0.00 -0.03 0.07 -0.04 -0.06 -0.12 -0.09 -0.17 0.00 15 1 -0.04 -0.14 -0.23 -0.06 -0.13 0.16 -0.09 -0.16 0.02 16 1 -0.25 0.45 0.10 0.27 -0.03 -0.13 0.09 0.08 0.04 17 1 -0.00 -0.05 0.26 -0.37 0.23 -0.15 0.13 -0.12 0.09 13 14 15 A A A Frequencies -- 833.3505 845.0160 885.3088 Red. masses -- 2.6364 1.5235 2.4077 Frc consts -- 1.0787 0.6409 1.1118 IR Inten -- 41.0021 1.4304 9.8087 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 0.07 0.03 -0.07 -0.07 -0.13 -0.07 -0.02 2 6 -0.08 0.07 -0.06 -0.01 0.01 0.05 0.03 -0.03 0.03 3 6 -0.19 0.07 0.00 -0.04 0.03 -0.06 0.06 -0.08 0.01 4 6 -0.10 0.06 -0.02 -0.04 0.07 0.07 -0.10 -0.02 -0.03 5 6 0.05 0.03 0.04 -0.03 0.01 0.08 0.10 0.19 0.07 6 6 0.21 -0.04 -0.00 0.02 -0.04 -0.07 0.06 -0.07 -0.08 7 1 -0.38 -0.04 0.03 0.26 0.10 -0.07 0.10 -0.06 -0.08 8 1 0.35 0.06 -0.58 -0.02 0.01 0.16 0.01 -0.37 -0.09 9 1 -0.03 0.07 0.05 0.32 0.19 0.08 -0.14 -0.06 0.06 10 1 -0.04 0.12 0.09 -0.10 -0.05 -0.28 0.10 0.30 0.41 11 1 -0.04 0.11 -0.03 -0.21 0.29 -0.27 -0.35 -0.15 -0.04 12 1 -0.10 0.06 -0.02 0.30 -0.21 -0.07 -0.26 -0.04 -0.02 13 17 0.04 -0.01 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 14 8 -0.05 -0.06 0.01 -0.01 -0.02 -0.00 0.06 0.07 -0.01 15 1 -0.08 -0.19 0.02 -0.02 -0.06 -0.02 0.07 0.11 -0.01 16 1 -0.03 -0.36 0.00 0.10 0.30 0.04 -0.19 0.07 0.04 17 1 -0.06 0.02 -0.11 -0.00 -0.32 0.24 -0.26 -0.23 0.15 16 17 18 A A A Frequencies -- 931.5982 968.4608 998.5365 Red. masses -- 1.4829 2.2384 2.9789 Frc consts -- 0.7582 1.2370 1.7500 IR Inten -- 0.9467 6.9798 55.9234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.11 0.05 0.18 0.01 -0.10 0.14 0.03 2 6 -0.00 0.00 -0.06 0.06 -0.04 -0.02 0.01 -0.02 -0.02 3 6 0.00 -0.00 -0.03 -0.03 -0.06 -0.01 0.28 0.03 0.00 4 6 0.03 -0.01 0.11 -0.15 0.11 0.01 -0.04 0.02 0.03 5 6 -0.02 0.06 -0.06 0.11 -0.06 0.02 -0.14 -0.08 0.03 6 6 -0.02 0.04 -0.07 -0.05 -0.10 0.03 0.16 -0.05 -0.03 7 1 0.15 -0.36 -0.12 -0.02 -0.19 0.01 -0.20 -0.02 -0.00 8 1 -0.05 0.18 0.19 -0.09 -0.35 0.03 0.23 -0.06 -0.33 9 1 0.12 -0.35 -0.11 0.18 -0.13 0.01 0.07 0.23 0.05 10 1 -0.10 0.19 0.21 0.32 -0.23 -0.01 -0.46 0.05 -0.29 11 1 -0.09 0.21 -0.21 -0.33 0.20 -0.19 -0.12 0.07 -0.08 12 1 0.26 -0.30 -0.04 -0.09 -0.13 -0.10 0.12 -0.10 -0.03 13 17 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.03 0.00 0.00 14 8 0.01 0.01 0.01 -0.02 -0.01 0.00 -0.02 -0.05 0.00 15 1 0.00 -0.01 0.00 0.03 0.19 -0.01 0.00 0.05 -0.00 16 1 -0.02 -0.38 -0.01 0.18 -0.02 -0.10 -0.21 -0.13 -0.02 17 1 -0.09 0.18 -0.18 0.17 0.37 -0.20 -0.34 0.17 -0.08 19 20 21 A A A Frequencies -- 1084.0032 1111.4795 1136.4162 Red. masses -- 1.8074 1.8236 2.1478 Frc consts -- 1.2513 1.3274 1.6342 IR Inten -- 5.1728 0.2161 23.1524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.04 -0.03 0.01 -0.12 -0.08 0.03 0.04 2 6 -0.01 -0.02 -0.00 0.01 -0.03 0.08 0.12 -0.09 -0.02 3 6 0.04 -0.03 0.00 -0.01 -0.04 -0.06 -0.16 -0.14 0.01 4 6 -0.09 0.03 -0.02 0.01 0.02 0.12 0.07 0.11 -0.02 5 6 0.09 -0.12 -0.02 -0.01 0.01 -0.12 -0.06 0.00 0.02 6 6 0.03 0.16 0.01 0.04 0.00 0.12 0.04 0.02 -0.04 7 1 0.04 0.32 0.03 -0.30 -0.03 0.13 0.05 0.12 -0.03 8 1 0.09 0.51 0.04 0.12 0.06 -0.24 0.02 -0.04 -0.01 9 1 0.25 -0.17 -0.04 -0.25 -0.13 -0.12 -0.03 0.16 0.04 10 1 0.33 -0.32 -0.11 0.10 0.02 0.18 -0.07 -0.02 -0.08 11 1 -0.21 -0.01 -0.06 0.19 0.36 -0.13 0.39 0.19 0.08 12 1 -0.14 -0.03 -0.06 -0.05 -0.37 -0.06 0.23 0.22 0.03 13 17 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 14 8 0.02 0.02 -0.00 0.01 0.01 -0.00 0.01 -0.01 0.00 15 1 0.02 0.01 0.00 0.03 0.11 -0.03 0.16 0.57 -0.02 16 1 -0.23 -0.12 0.06 -0.39 0.19 0.05 -0.05 -0.11 -0.01 17 1 -0.26 -0.12 0.06 0.23 -0.12 0.12 -0.41 -0.04 0.02 22 23 24 A A A Frequencies -- 1174.8203 1201.6853 1217.3881 Red. masses -- 1.1822 1.3906 3.1819 Frc consts -- 0.9614 1.1831 2.7784 IR Inten -- 7.6238 31.9487 271.7281 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.05 0.05 0.06 -0.04 0.01 0.03 0.03 2 6 0.01 0.03 -0.06 0.03 0.05 -0.01 -0.22 -0.16 -0.01 3 6 0.02 0.02 -0.04 -0.02 -0.00 0.02 -0.00 -0.16 0.02 4 6 0.01 -0.02 0.06 0.07 -0.03 0.02 0.08 0.09 0.03 5 6 0.01 0.00 -0.02 -0.04 0.07 0.00 -0.08 0.02 -0.01 6 6 -0.01 -0.01 -0.01 -0.00 -0.08 0.01 0.07 -0.05 -0.03 7 1 0.09 0.36 0.03 -0.10 -0.25 -0.00 0.01 0.03 -0.02 8 1 -0.03 -0.11 0.02 0.09 0.49 0.02 0.11 0.10 -0.09 9 1 -0.34 0.20 0.03 -0.13 0.04 0.00 -0.22 0.20 0.02 10 1 0.16 -0.10 0.02 0.39 -0.26 0.00 0.27 -0.26 -0.09 11 1 0.19 0.17 -0.04 -0.38 -0.24 -0.03 -0.17 0.01 -0.03 12 1 -0.36 -0.33 -0.06 0.08 0.01 0.04 0.20 0.07 0.02 13 17 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 14 8 -0.01 -0.01 0.01 -0.03 -0.04 0.00 0.08 0.20 -0.01 15 1 -0.02 -0.04 0.01 0.02 0.12 -0.00 -0.11 -0.58 0.03 16 1 0.43 0.02 -0.06 -0.04 0.07 -0.02 0.28 -0.00 -0.06 17 1 -0.35 -0.04 -0.00 -0.40 -0.11 0.06 0.14 0.14 -0.08 25 26 27 A A A Frequencies -- 1276.1752 1298.7710 1351.2446 Red. masses -- 1.2678 1.2094 1.3149 Frc consts -- 1.2165 1.2019 1.4145 IR Inten -- 2.8219 16.9305 47.8656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.03 0.03 -0.04 -0.09 -0.03 0.01 2 6 0.01 -0.00 -0.03 -0.03 -0.03 -0.02 -0.08 -0.02 -0.00 3 6 0.00 0.01 0.03 0.02 -0.04 -0.01 -0.01 0.04 -0.00 4 6 -0.02 0.00 0.01 -0.04 0.01 -0.04 0.05 0.02 -0.00 5 6 0.01 -0.00 -0.10 0.03 0.01 0.05 0.02 -0.02 0.01 6 6 0.01 0.01 0.10 -0.02 -0.02 0.05 0.02 -0.04 0.00 7 1 -0.13 0.24 0.14 -0.15 -0.37 0.02 -0.04 -0.02 0.01 8 1 0.01 -0.20 -0.10 0.03 0.30 0.06 0.09 0.34 0.01 9 1 0.05 -0.26 -0.14 0.33 -0.15 0.01 0.04 0.03 0.02 10 1 -0.12 0.15 0.10 -0.20 0.18 0.07 -0.18 0.13 0.03 11 1 -0.29 -0.10 -0.04 0.41 0.16 0.06 -0.21 -0.08 -0.05 12 1 0.49 0.18 0.06 -0.21 -0.02 -0.05 -0.29 -0.08 -0.03 13 17 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 14 8 -0.00 -0.00 0.00 0.00 0.03 0.00 0.05 -0.02 -0.00 15 1 0.00 0.01 0.01 -0.04 -0.16 0.01 0.18 0.56 -0.01 16 1 0.45 0.18 -0.07 0.25 0.17 -0.06 0.39 0.15 -0.07 17 1 -0.25 -0.11 0.05 -0.37 -0.14 0.06 0.33 0.11 -0.06 28 29 30 A A A Frequencies -- 1380.3232 1388.3052 1399.0364 Red. masses -- 1.4692 1.4614 1.5189 Frc consts -- 1.6493 1.6595 1.7516 IR Inten -- 8.0467 6.4905 0.2085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.08 0.05 0.00 0.02 0.02 0.02 2 6 -0.03 -0.02 0.00 -0.00 -0.01 0.01 -0.06 -0.01 0.00 3 6 0.04 0.03 0.01 -0.01 -0.04 0.00 0.03 0.03 -0.00 4 6 -0.15 -0.06 0.01 0.03 0.05 0.00 -0.05 -0.06 -0.02 5 6 0.10 -0.01 -0.01 0.08 -0.04 -0.03 -0.08 0.12 0.01 6 6 -0.02 -0.03 -0.03 -0.06 -0.12 -0.01 0.01 -0.11 -0.01 7 1 0.07 -0.08 -0.04 0.08 0.54 0.07 0.06 0.53 0.07 8 1 0.04 0.37 0.04 -0.02 0.31 0.11 0.05 0.07 -0.04 9 1 -0.45 0.31 0.07 -0.10 0.02 -0.01 0.40 -0.41 -0.09 10 1 0.06 0.04 0.05 -0.42 0.38 0.10 0.28 -0.15 0.00 11 1 0.30 0.13 0.07 -0.19 -0.02 -0.05 0.35 0.09 0.05 12 1 0.56 0.14 0.07 -0.08 0.01 -0.01 0.07 0.05 0.02 13 17 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 14 8 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.02 -0.01 -0.00 15 1 0.05 0.14 -0.00 -0.04 -0.11 -0.00 0.07 0.21 -0.01 16 1 0.04 0.04 -0.01 -0.33 -0.14 0.05 -0.07 -0.11 0.00 17 1 0.08 0.06 -0.04 -0.12 0.00 0.01 0.12 0.06 -0.00 31 32 33 A A A Frequencies -- 1417.6668 1497.5407 1509.2119 Red. masses -- 2.0384 1.0979 1.0800 Frc consts -- 2.4137 1.4507 1.4494 IR Inten -- 2.5022 5.3672 3.9951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.01 0.02 0.03 -0.07 0.02 0.00 -0.03 0.01 2 6 0.21 0.06 -0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 3 6 -0.03 -0.04 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 4 6 0.01 -0.00 -0.01 -0.00 0.02 -0.01 0.02 -0.05 0.02 5 6 -0.01 0.02 0.01 -0.02 -0.01 -0.01 0.03 0.02 0.03 6 6 0.03 -0.08 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 7 1 -0.06 0.16 0.02 0.19 0.01 -0.00 0.03 -0.03 0.00 8 1 0.10 0.40 0.04 0.03 -0.00 -0.17 0.02 0.01 -0.03 9 1 0.09 -0.01 -0.00 0.16 0.14 -0.00 -0.26 -0.31 -0.00 10 1 0.04 0.01 0.06 0.05 0.01 0.20 -0.09 -0.04 -0.39 11 1 0.06 0.02 0.00 0.03 -0.09 0.12 -0.05 0.33 -0.40 12 1 0.01 0.04 0.01 0.06 -0.12 -0.06 -0.19 0.43 0.22 13 17 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 8 -0.06 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 -0.19 -0.59 0.02 0.01 0.03 0.00 -0.00 -0.01 0.00 16 1 0.26 0.15 -0.06 -0.17 0.54 0.26 -0.06 0.22 0.10 17 1 0.40 0.20 -0.10 -0.20 0.33 -0.51 -0.09 0.13 -0.20 34 35 36 A A A Frequencies -- 1512.9283 1523.4537 1746.1046 Red. masses -- 1.0979 1.1030 7.4379 Frc consts -- 1.4806 1.5083 13.3610 IR Inten -- 3.9654 0.1421 144.5212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.00 -0.01 0.02 -0.00 0.02 -0.05 0.00 2 6 0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.18 0.53 -0.02 3 6 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.14 -0.48 0.02 4 6 -0.00 0.04 -0.01 0.01 -0.04 0.01 -0.00 0.05 -0.00 5 6 0.02 0.03 0.03 -0.03 -0.03 -0.03 -0.00 -0.01 0.00 6 6 -0.04 -0.00 0.04 -0.05 0.00 0.03 -0.01 0.01 -0.00 7 1 0.50 -0.08 -0.02 0.45 -0.07 -0.02 -0.01 -0.01 -0.01 8 1 0.10 0.08 -0.50 0.07 0.04 -0.44 -0.03 -0.07 0.02 9 1 -0.21 -0.32 -0.00 0.24 0.31 0.01 -0.01 -0.00 0.00 10 1 -0.11 -0.01 -0.37 0.08 0.02 0.37 -0.04 0.01 -0.02 11 1 0.03 -0.17 0.22 -0.05 0.20 -0.28 0.17 0.22 -0.11 12 1 0.07 -0.24 -0.13 -0.12 0.29 0.15 0.10 0.23 0.09 13 17 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 14 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.08 0.00 15 1 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.08 0.30 -0.01 16 1 0.05 -0.06 -0.04 0.04 -0.14 -0.07 0.18 -0.11 -0.08 17 1 0.04 -0.04 0.07 0.03 -0.08 0.14 0.30 -0.07 0.11 37 38 39 A A A Frequencies -- 3018.2230 3030.8446 3041.0977 Red. masses -- 1.0683 1.0666 1.0683 Frc consts -- 5.7339 5.7728 5.8208 IR Inten -- 61.4011 41.7467 25.7131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.02 0.05 -0.05 0.00 -0.01 -0.01 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 -0.01 0.05 -0.05 0.00 -0.00 0.00 -0.01 0.01 0.01 5 6 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.05 6 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.05 7 1 -0.00 0.00 -0.01 -0.01 0.01 -0.12 -0.05 0.08 -0.60 8 1 0.02 -0.00 0.01 -0.05 0.01 -0.01 0.18 -0.04 0.05 9 1 -0.01 0.01 -0.09 -0.00 0.00 -0.02 0.04 -0.09 0.68 10 1 0.03 0.04 -0.01 -0.02 -0.03 0.01 0.14 0.20 -0.07 11 1 0.11 -0.19 -0.21 -0.00 0.00 0.00 0.07 -0.13 -0.13 12 1 0.03 -0.38 0.86 -0.00 0.01 -0.03 -0.00 0.01 -0.01 13 17 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 0.01 -0.01 0.03 0.24 -0.27 0.84 0.00 -0.00 0.00 17 1 0.00 -0.01 -0.01 0.05 -0.27 -0.24 -0.02 0.10 0.08 40 41 42 A A A Frequencies -- 3046.1314 3067.0486 3076.5192 Red. masses -- 1.0624 1.0921 1.0947 Frc consts -- 5.8081 6.0527 6.1050 IR Inten -- 41.4693 59.8495 37.0120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.05 -0.07 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 -0.01 0.01 0.01 0.03 -0.04 -0.07 -0.00 0.00 0.00 5 6 -0.02 -0.02 -0.03 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 6 6 0.03 0.00 -0.04 0.01 -0.00 0.00 0.02 -0.00 -0.01 7 1 0.05 -0.08 0.61 -0.00 0.00 -0.03 0.01 -0.01 0.10 8 1 -0.39 0.07 -0.10 -0.07 0.01 -0.02 -0.21 0.04 -0.05 9 1 0.03 -0.07 0.49 0.01 -0.03 0.18 -0.00 0.01 -0.06 10 1 0.22 0.29 -0.10 0.12 0.17 -0.05 0.03 0.04 -0.01 11 1 0.07 -0.13 -0.12 -0.34 0.61 0.58 0.02 -0.04 -0.04 12 1 -0.00 0.01 -0.01 0.02 -0.13 0.25 -0.00 0.01 -0.02 13 17 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 1 0.00 -0.00 0.02 0.01 -0.01 0.02 0.09 -0.12 0.31 17 1 0.03 -0.13 -0.11 -0.01 0.03 0.03 -0.15 0.69 0.55 43 44 45 A A A Frequencies -- 3092.1316 3095.1967 3676.9907 Red. masses -- 1.0974 1.1048 1.0647 Frc consts -- 6.1819 6.2363 8.4816 IR Inten -- 68.9921 84.2108 60.2178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 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 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 5 6 -0.03 -0.05 0.04 0.02 0.03 -0.04 -0.00 -0.00 -0.00 6 6 -0.05 0.01 -0.02 -0.05 0.01 -0.05 -0.00 0.00 -0.00 7 1 0.00 -0.02 0.16 0.02 -0.05 0.43 0.00 0.00 0.00 8 1 0.56 -0.10 0.12 0.62 -0.11 0.13 0.00 -0.00 0.00 9 1 -0.02 0.03 -0.29 0.03 -0.04 0.38 0.00 -0.00 0.00 10 1 0.42 0.57 -0.17 -0.27 -0.36 0.11 0.00 0.00 -0.00 11 1 0.01 -0.02 -0.02 -0.02 0.04 0.04 0.00 0.00 0.00 12 1 -0.00 0.04 -0.08 0.01 -0.03 0.07 0.00 0.00 -0.00 13 17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.06 0.01 0.00 15 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.97 -0.24 -0.02 16 1 0.02 -0.03 0.07 0.03 -0.04 0.12 -0.00 0.00 -0.00 17 1 -0.00 0.02 0.01 -0.02 0.09 0.07 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 17 and mass 34.96885 Atom 14 has atomic number 8 and mass 15.99491 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 Molecular mass: 132.03419 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 691.753189 1300.568576 1917.009295 X 0.999491 0.031849 -0.001877 Y -0.031844 0.999489 0.002755 Z 0.001964 -0.002694 0.999994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12521 0.06660 0.04518 Rotational constants (GHZ): 2.60894 1.38766 0.94144 Zero-point vibrational energy 373381.1 (Joules/Mol) 89.24023 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 174.30 211.58 352.36 425.60 444.64 (Kelvin) 478.69 637.43 650.14 676.31 763.76 841.61 949.65 1199.01 1215.79 1273.76 1340.36 1393.40 1436.67 1559.64 1599.17 1635.05 1690.30 1728.96 1751.55 1836.13 1868.64 1944.14 1985.98 1997.46 2012.90 2039.71 2154.63 2171.42 2176.77 2191.91 2512.26 4342.55 4360.71 4375.46 4382.70 4412.80 4426.42 4448.89 4453.30 5290.37 Zero-point correction= 0.142213 (Hartree/Particle) Thermal correction to Energy= 0.149904 Thermal correction to Enthalpy= 0.150848 Thermal correction to Gibbs Free Energy= 0.109895 Sum of electronic and zero-point Energies= -769.331262 Sum of electronic and thermal Energies= -769.323572 Sum of electronic and thermal Enthalpies= -769.322628 Sum of electronic and thermal Free Energies= -769.363581 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.066 29.286 86.193 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.546 Rotational 0.889 2.981 28.935 Vibrational 92.288 23.325 16.711 Vibration 1 0.609 1.932 3.082 Vibration 2 0.617 1.906 2.710 Vibration 3 0.660 1.771 1.767 Vibration 4 0.690 1.682 1.441 Vibration 5 0.698 1.657 1.367 Vibration 6 0.715 1.610 1.247 Vibration 7 0.803 1.376 0.817 Vibration 8 0.811 1.357 0.790 Vibration 9 0.827 1.316 0.737 Vibration 10 0.886 1.182 0.585 Vibration 11 0.942 1.064 0.476 Q Log10(Q) Ln(Q) Total Bot 0.283121D-50 -50.548028 -116.391137 Total V=0 0.733700D+15 14.865519 34.229122 Vib (Bot) 0.100992D-63 -63.995712 -147.355572 Vib (Bot) 1 0.168645D+01 0.226974 0.522626 Vib (Bot) 2 0.138004D+01 0.139890 0.322109 Vib (Bot) 3 0.798835D+00 -0.097543 -0.224601 Vib (Bot) 4 0.644412D+00 -0.190836 -0.439416 Vib (Bot) 5 0.612214D+00 -0.213097 -0.490673 Vib (Bot) 6 0.560661D+00 -0.251300 -0.578640 Vib (Bot) 7 0.389252D+00 -0.409769 -0.943528 Vib (Bot) 8 0.378933D+00 -0.421438 -0.970397 Vib (Bot) 9 0.358819D+00 -0.445125 -1.024938 Vib (Bot) 10 0.301039D+00 -0.521377 -1.200514 Vib (Bot) 11 0.259211D+00 -0.586346 -1.350111 Vib (V=0) 0.261719D+02 1.417835 3.264687 Vib (V=0) 1 0.225901D+01 0.353918 0.814927 Vib (V=0) 2 0.196782D+01 0.293986 0.676927 Vib (V=0) 3 0.144241D+01 0.159089 0.366315 Vib (V=0) 4 0.131564D+01 0.119137 0.274323 Vib (V=0) 5 0.129045D+01 0.110740 0.254988 Vib (V=0) 6 0.125123D+01 0.097336 0.224124 Vib (V=0) 7 0.113365D+01 0.054480 0.125446 Vib (V=0) 8 0.112737D+01 0.052065 0.119885 Vib (V=0) 9 0.111543D+01 0.047441 0.109238 Vib (V=0) 10 0.108363D+01 0.034881 0.080317 Vib (V=0) 11 0.106320D+01 0.026614 0.061280 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.596326D+08 7.775484 17.903712 Rotational 0.470110D+06 5.672200 13.060723 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007222 -0.000012927 0.000018857 2 6 -0.000065506 -0.000017964 -0.000009578 3 6 0.000012715 0.000010762 0.000033881 4 6 0.000000810 0.000008265 -0.000002972 5 6 0.000001731 -0.000008811 -0.000008735 6 6 0.000014265 0.000022138 -0.000023713 7 1 -0.000000616 0.000012986 0.000007368 8 1 -0.000005315 -0.000008017 -0.000011741 9 1 -0.000004243 -0.000012274 -0.000000481 10 1 0.000005809 0.000005376 0.000000345 11 1 0.000003126 -0.000003792 0.000012267 12 1 0.000000534 0.000002731 -0.000003155 13 17 0.000003049 -0.000004184 -0.000021782 14 8 0.000052587 -0.000003286 0.000001884 15 1 -0.000028725 0.000000999 0.000022160 16 1 0.000009917 -0.000000740 -0.000010231 17 1 -0.000007361 0.000008739 -0.000004375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065506 RMS 0.000016583 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056662 RMS 0.000009484 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 --- 0.00255 0.00430 0.00743 0.01022 0.01459 Eigenvalues --- 0.02188 0.02885 0.03052 0.04045 0.04055 Eigenvalues --- 0.04289 0.04384 0.04734 0.05746 0.06126 Eigenvalues --- 0.07106 0.07561 0.07998 0.08300 0.09179 Eigenvalues --- 0.10364 0.10496 0.13461 0.17940 0.19142 Eigenvalues --- 0.19701 0.21315 0.23849 0.24889 0.25884 Eigenvalues --- 0.26454 0.26845 0.29844 0.31051 0.32401 Eigenvalues --- 0.32716 0.32990 0.33083 0.33732 0.33802 Eigenvalues --- 0.33862 0.34292 0.43214 0.49246 0.60039 Angle between quadratic step and forces= 73.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034215 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84845 0.00002 0.00000 0.00004 0.00004 2.84849 R2 2.90052 0.00001 0.00000 0.00004 0.00004 2.90056 R3 2.07797 -0.00000 0.00000 0.00001 0.00001 2.07798 R4 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 R5 2.53728 0.00002 0.00000 0.00005 0.00005 2.53733 R6 2.57430 -0.00001 0.00000 -0.00009 -0.00009 2.57421 R7 2.84044 0.00001 0.00000 0.00004 0.00004 2.84049 R8 3.37299 -0.00002 0.00000 -0.00013 -0.00013 3.37286 R9 2.90884 0.00001 0.00000 0.00004 0.00004 2.90888 R10 2.07348 0.00001 0.00000 0.00002 0.00002 2.07350 R11 2.07931 -0.00000 0.00000 -0.00000 -0.00000 2.07931 R12 2.89666 -0.00000 0.00000 -0.00001 -0.00001 2.89665 R13 2.07504 -0.00001 0.00000 -0.00003 -0.00003 2.07500 R14 2.07081 0.00000 0.00000 0.00001 0.00001 2.07082 R15 2.07520 -0.00001 0.00000 -0.00002 -0.00002 2.07517 R16 2.07049 0.00001 0.00000 0.00002 0.00002 2.07051 R17 1.84180 0.00002 0.00000 0.00003 0.00003 1.84183 A1 1.95900 0.00001 0.00000 0.00001 0.00001 1.95902 A2 1.89523 0.00001 0.00000 0.00008 0.00008 1.89532 A3 1.88597 -0.00001 0.00000 0.00008 0.00008 1.88605 A4 1.93096 -0.00002 0.00000 -0.00022 -0.00022 1.93075 A5 1.93547 0.00000 0.00000 0.00009 0.00009 1.93557 A6 1.85338 0.00000 0.00000 -0.00005 -0.00005 1.85333 A7 2.12784 -0.00002 0.00000 -0.00013 -0.00013 2.12771 A8 1.96555 0.00002 0.00000 0.00011 0.00011 1.96567 A9 2.18978 -0.00000 0.00000 0.00002 0.00002 2.18980 A10 2.19053 0.00000 0.00000 0.00001 0.00001 2.19054 A11 2.07125 0.00000 0.00000 0.00002 0.00002 2.07127 A12 2.02135 -0.00000 0.00000 -0.00004 -0.00004 2.02131 A13 1.93400 0.00001 0.00000 0.00011 0.00011 1.93411 A14 1.91405 -0.00001 0.00000 -0.00002 -0.00002 1.91403 A15 1.91703 0.00000 0.00000 -0.00007 -0.00007 1.91696 A16 1.91821 0.00001 0.00000 0.00012 0.00012 1.91833 A17 1.92512 -0.00001 0.00000 -0.00008 -0.00008 1.92504 A18 1.85379 -0.00000 0.00000 -0.00006 -0.00006 1.85373 A19 1.94006 0.00000 0.00000 -0.00004 -0.00004 1.94003 A20 1.90618 0.00000 0.00000 0.00002 0.00002 1.90620 A21 1.90838 -0.00000 0.00000 -0.00001 -0.00001 1.90837 A22 1.90727 -0.00000 0.00000 -0.00007 -0.00007 1.90720 A23 1.93249 0.00000 0.00000 0.00010 0.00010 1.93259 A24 1.86790 0.00000 0.00000 -0.00001 -0.00001 1.86789 A25 1.93502 -0.00000 0.00000 -0.00010 -0.00010 1.93492 A26 1.90875 -0.00000 0.00000 -0.00007 -0.00007 1.90868 A27 1.91266 0.00000 0.00000 0.00004 0.00004 1.91270 A28 1.90892 -0.00000 0.00000 -0.00006 -0.00006 1.90885 A29 1.93116 0.00001 0.00000 0.00018 0.00018 1.93134 A30 1.86596 -0.00000 0.00000 0.00001 0.00001 1.86597 A31 1.90165 0.00006 0.00000 0.00030 0.00030 1.90195 D1 0.26391 -0.00000 0.00000 0.00068 0.00068 0.26458 D2 -2.88207 -0.00000 0.00000 0.00051 0.00051 -2.88156 D3 -1.87646 0.00001 0.00000 0.00088 0.00088 -1.87557 D4 1.26075 0.00000 0.00000 0.00072 0.00072 1.26147 D5 2.40350 0.00001 0.00000 0.00086 0.00086 2.40436 D6 -0.74248 0.00000 0.00000 0.00069 0.00069 -0.74179 D7 -0.79088 0.00000 0.00000 -0.00054 -0.00054 -0.79143 D8 1.31540 -0.00001 0.00000 -0.00073 -0.00073 1.31468 D9 -2.92762 -0.00001 0.00000 -0.00073 -0.00073 -2.92835 D10 1.32914 0.00001 0.00000 -0.00058 -0.00058 1.32856 D11 -2.84776 0.00000 0.00000 -0.00076 -0.00076 -2.84852 D12 -0.80759 -0.00000 0.00000 -0.00077 -0.00077 -0.80836 D13 -2.90222 -0.00000 0.00000 -0.00072 -0.00072 -2.90294 D14 -0.79593 -0.00001 0.00000 -0.00090 -0.00090 -0.79683 D15 1.24423 -0.00001 0.00000 -0.00091 -0.00091 1.24333 D16 0.01558 0.00000 0.00000 -0.00036 -0.00036 0.01522 D17 -3.11341 0.00000 0.00000 -0.00006 -0.00006 -3.11347 D18 -3.12104 0.00000 0.00000 -0.00017 -0.00017 -3.12121 D19 0.03315 0.00000 0.00000 0.00013 0.00013 0.03328 D20 -3.10757 0.00000 0.00000 0.00025 0.00025 -3.10732 D21 0.02945 0.00000 0.00000 0.00008 0.00008 0.02953 D22 0.24041 -0.00000 0.00000 -0.00011 -0.00011 0.24030 D23 2.36114 0.00001 0.00000 0.00010 0.00010 2.36123 D24 -1.89100 0.00000 0.00000 -0.00003 -0.00003 -1.89103 D25 -2.91347 -0.00000 0.00000 -0.00040 -0.00040 -2.91386 D26 -0.79274 0.00001 0.00000 -0.00019 -0.00019 -0.79293 D27 1.23831 -0.00000 0.00000 -0.00032 -0.00032 1.23799 D28 -0.76582 0.00000 0.00000 0.00022 0.00022 -0.76560 D29 1.33994 -0.00000 0.00000 0.00013 0.00013 1.34007 D30 -2.90466 -0.00000 0.00000 0.00012 0.00012 -2.90454 D31 -2.88410 0.00000 0.00000 0.00010 0.00010 -2.88400 D32 -0.77834 -0.00000 0.00000 0.00000 0.00000 -0.77834 D33 1.26024 -0.00000 0.00000 -0.00000 -0.00000 1.26024 D34 1.36085 0.00000 0.00000 0.00015 0.00015 1.36100 D35 -2.81658 -0.00000 0.00000 0.00006 0.00006 -2.81652 D36 -0.77799 -0.00000 0.00000 0.00005 0.00005 -0.77794 D37 1.06843 -0.00001 0.00000 0.00005 0.00005 1.06848 D38 -1.03776 0.00000 0.00000 0.00023 0.00023 -1.03752 D39 -3.08882 -0.00000 0.00000 0.00015 0.00015 -3.08867 D40 -1.03668 -0.00001 0.00000 0.00009 0.00009 -1.03659 D41 3.14031 0.00000 0.00000 0.00028 0.00028 3.14059 D42 1.08925 0.00000 0.00000 0.00019 0.00019 1.08944 D43 -3.08991 -0.00000 0.00000 0.00008 0.00008 -3.08982 D44 1.08709 0.00000 0.00000 0.00027 0.00027 1.08736 D45 -0.96397 0.00000 0.00000 0.00018 0.00018 -0.96379 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001366 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-3.950821D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5073 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5349 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3427 -DE/DX = 0.0 ! ! R6 R(2,14) 1.3623 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5031 -DE/DX = 0.0 ! ! R8 R(3,13) 1.7849 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5393 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0972 -DE/DX = 0.0 ! ! R11 R(4,12) 1.1003 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5328 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0981 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0958 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0981 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0957 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9746 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.2427 -DE/DX = 0.0 ! ! A2 A(2,1,16) 108.5889 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.058 -DE/DX = 0.0 ! ! A4 A(6,1,16) 110.6361 -DE/DX = 0.0 ! ! A5 A(6,1,17) 110.8945 -DE/DX = 0.0 ! ! A6 A(16,1,17) 106.1908 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.9165 -DE/DX = 0.0 ! ! A8 A(1,2,14) 112.618 -DE/DX = 0.0 ! ! A9 A(3,2,14) 125.465 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.5079 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.6739 -DE/DX = 0.0 ! ! A12 A(4,3,13) 115.8146 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.8102 -DE/DX = 0.0 ! ! A14 A(3,4,11) 109.667 -DE/DX = 0.0 ! ! A15 A(3,4,12) 109.8375 -DE/DX = 0.0 ! ! A16 A(5,4,11) 109.9055 -DE/DX = 0.0 ! ! A17 A(5,4,12) 110.3014 -DE/DX = 0.0 ! ! A18 A(11,4,12) 106.2145 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.1575 -DE/DX = 0.0 ! ! A20 A(4,5,9) 109.2159 -DE/DX = 0.0 ! ! A21 A(4,5,10) 109.342 -DE/DX = 0.0 ! ! A22 A(6,5,9) 109.2786 -DE/DX = 0.0 ! ! A23 A(6,5,10) 110.7235 -DE/DX = 0.0 ! ! A24 A(9,5,10) 107.0226 -DE/DX = 0.0 ! ! A25 A(1,6,5) 110.8683 -DE/DX = 0.0 ! ! A26 A(1,6,7) 109.3632 -DE/DX = 0.0 ! ! A27 A(1,6,8) 109.5873 -DE/DX = 0.0 ! ! A28 A(5,6,7) 109.3728 -DE/DX = 0.0 ! ! A29 A(5,6,8) 110.6475 -DE/DX = 0.0 ! ! A30 A(7,6,8) 106.9114 -DE/DX = 0.0 ! ! A31 A(2,14,15) 108.9565 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 15.1207 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -165.1306 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -107.513 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 72.2357 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 137.7105 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -42.5408 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -45.3143 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 75.367 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -167.7401 -DE/DX = 0.0 ! ! D10 D(16,1,6,5) 76.1541 -DE/DX = 0.0 ! ! D11 D(16,1,6,7) -163.1646 -DE/DX = 0.0 ! ! D12 D(16,1,6,8) -46.2717 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) -166.2848 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) -45.6035 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 71.2894 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.8927 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -178.3853 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -178.8225 -DE/DX = 0.0 ! ! D19 D(14,2,3,13) 1.8995 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) -178.0505 -DE/DX = 0.0 ! ! D21 D(3,2,14,15) 1.6876 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 13.7743 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 135.2832 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) -108.3462 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -166.9294 -DE/DX = 0.0 ! ! D26 D(13,3,4,11) -45.4205 -DE/DX = 0.0 ! ! D27 D(13,3,4,12) 70.9501 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -43.8782 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) 76.7729 -DE/DX = 0.0 ! ! D30 D(3,4,5,10) -166.4248 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -165.2468 -DE/DX = 0.0 ! ! D32 D(11,4,5,9) -44.5957 -DE/DX = 0.0 ! ! D33 D(11,4,5,10) 72.2067 -DE/DX = 0.0 ! ! D34 D(12,4,5,6) 77.9709 -DE/DX = 0.0 ! ! D35 D(12,4,5,9) -161.378 -DE/DX = 0.0 ! ! D36 D(12,4,5,10) -44.5757 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 61.2165 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) -59.4591 -DE/DX = 0.0 ! ! D39 D(4,5,6,8) -176.9764 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -59.3976 -DE/DX = 0.0 ! ! D41 D(9,5,6,7) 179.9267 -DE/DX = 0.0 ! ! D42 D(9,5,6,8) 62.4095 -DE/DX = 0.0 ! ! D43 D(10,5,6,1) -177.0386 -DE/DX = 0.0 ! ! D44 D(10,5,6,7) 62.2858 -DE/DX = 0.0 ! ! D45 D(10,5,6,8) -55.2315 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.813003D+00 0.206645D+01 0.689292D+01 x 0.337337D+00 0.857424D+00 0.286006D+01 y 0.463938D-01 0.117921D+00 0.393343D+00 z -0.738258D+00 -0.187646D+01 -0.625921D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.950190D+02 0.140804D+02 0.156665D+02 aniso 0.464994D+02 0.689050D+01 0.766672D+01 xx 0.103614D+03 0.153539D+02 0.170836D+02 yx -0.485495D+00 -0.719429D-01 -0.800473D-01 yy 0.660838D+02 0.979261D+01 0.108957D+02 zx 0.759658D+01 0.112570D+01 0.125251D+01 zy -0.600298D+00 -0.889549D-01 -0.989757D-01 zz 0.115360D+03 0.170945D+02 0.190202D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02601713 0.01527731 -0.01478859 6 1.20500900 -0.16098016 -2.57743311 6 3.72686720 -0.19560872 -2.85463971 6 5.62048181 -0.10518342 -0.73941760 6 4.33582892 -0.61459492 1.82017327 6 1.84118457 0.84022227 2.04580895 1 2.21155168 2.87403393 1.86448068 1 0.99098487 0.54677459 3.91074351 1 3.96248318 -2.64744204 2.00435361 1 5.62859461 -0.09442301 3.35198431 1 7.10850714 -1.50977730 -1.07440576 1 6.56498512 1.74709000 -0.71660416 17 5.01087843 -0.32499177 -5.97099247 8 -0.51004452 -0.28601823 -4.49315015 1 0.38947646 -0.45567240 -6.09137318 1 -0.85896441 -1.83124105 0.44836914 1 -1.61008148 1.34576679 -0.15288717 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.813003D+00 0.206645D+01 0.689292D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.813003D+00 0.206645D+01 0.689292D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.950190D+02 0.140804D+02 0.156665D+02 aniso 0.464994D+02 0.689050D+01 0.766672D+01 xx 0.111382D+03 0.165052D+02 0.183645D+02 yx -0.409074D+00 -0.606184D-01 -0.674471D-01 yy 0.661829D+02 0.980730D+01 0.109121D+02 zx -0.941073D+01 -0.139453D+01 -0.155162D+01 zy 0.213970D+01 0.317071D+00 0.352789D+00 zz 0.107492D+03 0.159286D+02 0.177230D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C6H9Cl1O1\BESSELMAN\19-Jan-2 021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C6H9OCl -chlorocyclohexanone enol in water\\0,1\C,-0.0156722242 ,-0.0083463381,0.0009323966\C,0.0131433601,-0.0007029689,1.5079697404\ C,1.1661470093,-0.0073408137,2.1959445413\C,2.5428219544,-0.0036708485 ,1.5925742898\C,2.4830157828,0.3511668783,0.0959348752\C,1.341116232,- 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Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 18 minutes 48.4 seconds. Elapsed time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 19 20:26:05 2021.