Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513436/Gau-26660.inp" -scrdir="/scratch/webmo-13362/513436/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26661. 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 1-Aug-2020 ****************************************** %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; -------------------------------------------- C6H13O(+1) pinacol rearrangement cation 1 Cs -------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 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 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 C 10 B10 1 A9 2 D8 0 H 11 B11 10 A10 1 D9 0 H 11 B12 10 A11 1 D10 0 H 11 B13 10 A12 1 D11 0 C 10 B14 1 A13 2 D12 0 H 15 B15 10 A14 1 D13 0 H 15 B16 10 A15 1 D14 0 H 15 B17 10 A16 1 D15 0 O 1 B18 2 A17 3 D16 0 H 19 B19 1 A18 2 D17 0 Variables: B1 1.56027 B2 1.09257 B3 1.09425 B4 1.09123 B5 1.56027 B6 1.09257 B7 1.09123 B8 1.09425 B9 1.48196 B10 1.45907 B11 1.0888 B12 1.10236 B13 1.10236 B14 1.46553 B15 1.10142 B16 1.10142 B17 1.08759 B18 1.4134 B19 0.97123 A1 110.32269 A2 106.93582 A3 112.55018 A4 110.94971 A5 110.32269 A6 112.55018 A7 106.93582 A8 108.60755 A9 119.03201 A10 114.07168 A11 108.08039 A12 108.08039 A13 121.4213 A14 107.9692 A15 107.9692 A16 115.49305 A17 110.32264 A18 108.24044 D1 118.17888 D2 -122.82436 D3 -179.14942 D4 179.14942 D5 -58.02622 D6 60.97054 D7 61.54824 D8 -119.62028 D9 180. D10 -55.21756 D11 55.21756 D12 60.37972 D13 123.93049 D14 -123.93049 D15 0. D16 -56.57657 D17 -61.46995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5603 estimate D2E/DX2 ! ! R2 R(1,6) 1.5603 estimate D2E/DX2 ! ! R3 R(1,10) 1.482 estimate D2E/DX2 ! ! R4 R(1,19) 1.4134 estimate D2E/DX2 ! ! R5 R(2,3) 1.0926 estimate D2E/DX2 ! ! R6 R(2,4) 1.0943 estimate D2E/DX2 ! ! R7 R(2,5) 1.0912 estimate D2E/DX2 ! ! R8 R(6,7) 1.0926 estimate D2E/DX2 ! ! R9 R(6,8) 1.0912 estimate D2E/DX2 ! ! R10 R(6,9) 1.0943 estimate D2E/DX2 ! ! R11 R(10,11) 1.4591 estimate D2E/DX2 ! ! R12 R(10,15) 1.4655 estimate D2E/DX2 ! ! R13 R(11,12) 1.0888 estimate D2E/DX2 ! ! R14 R(11,13) 1.1024 estimate D2E/DX2 ! ! R15 R(11,14) 1.1024 estimate D2E/DX2 ! ! R16 R(15,16) 1.1014 estimate D2E/DX2 ! ! R17 R(15,17) 1.1014 estimate D2E/DX2 ! ! R18 R(15,18) 1.0876 estimate D2E/DX2 ! ! R19 R(19,20) 0.9712 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.9497 estimate D2E/DX2 ! ! A2 A(2,1,10) 108.6076 estimate D2E/DX2 ! ! A3 A(2,1,19) 110.3226 estimate D2E/DX2 ! ! A4 A(6,1,10) 108.6076 estimate D2E/DX2 ! ! A5 A(6,1,19) 110.3226 estimate D2E/DX2 ! ! A6 A(10,1,19) 107.9461 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.3227 estimate D2E/DX2 ! ! A8 A(1,2,4) 106.9358 estimate D2E/DX2 ! ! A9 A(1,2,5) 112.5502 estimate D2E/DX2 ! ! A10 A(3,2,4) 108.8115 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.6497 estimate D2E/DX2 ! ! A12 A(4,2,5) 108.4556 estimate D2E/DX2 ! ! A13 A(1,6,7) 110.3227 estimate D2E/DX2 ! ! A14 A(1,6,8) 112.5502 estimate D2E/DX2 ! ! A15 A(1,6,9) 106.9358 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.6497 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.8115 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.4556 estimate D2E/DX2 ! ! A19 A(1,10,11) 119.032 estimate D2E/DX2 ! ! A20 A(1,10,15) 121.4213 estimate D2E/DX2 ! ! A21 A(11,10,15) 119.5467 estimate D2E/DX2 ! ! A22 A(10,11,12) 114.0717 estimate D2E/DX2 ! ! A23 A(10,11,13) 108.0804 estimate D2E/DX2 ! ! A24 A(10,11,14) 108.0804 estimate D2E/DX2 ! ! A25 A(12,11,13) 111.6261 estimate D2E/DX2 ! ! A26 A(12,11,14) 111.6261 estimate D2E/DX2 ! ! A27 A(13,11,14) 102.662 estimate D2E/DX2 ! ! A28 A(10,15,16) 107.9692 estimate D2E/DX2 ! ! A29 A(10,15,17) 107.9692 estimate D2E/DX2 ! ! A30 A(10,15,18) 115.4931 estimate D2E/DX2 ! ! A31 A(16,15,17) 104.2298 estimate D2E/DX2 ! ! A32 A(16,15,18) 110.2723 estimate D2E/DX2 ! ! A33 A(17,15,18) 110.2723 estimate D2E/DX2 ! ! A34 A(1,19,20) 108.2404 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -179.1494 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.9705 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 58.0262 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 61.5482 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 179.7271 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -61.2761 estimate D2E/DX2 ! ! D7 D(19,1,2,3) -56.5766 estimate D2E/DX2 ! ! D8 D(19,1,2,4) 61.6023 estimate D2E/DX2 ! ! D9 D(19,1,2,5) -179.4009 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 179.1494 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -58.0262 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 60.9705 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -61.5482 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 61.2761 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -179.7271 estimate D2E/DX2 ! ! D16 D(19,1,6,7) 56.5766 estimate D2E/DX2 ! ! D17 D(19,1,6,8) 179.4009 estimate D2E/DX2 ! ! D18 D(19,1,6,9) -61.6023 estimate D2E/DX2 ! ! D19 D(2,1,10,11) -119.6203 estimate D2E/DX2 ! ! D20 D(2,1,10,15) 60.3797 estimate D2E/DX2 ! ! D21 D(6,1,10,11) 119.6203 estimate D2E/DX2 ! ! D22 D(6,1,10,15) -60.3797 estimate D2E/DX2 ! ! D23 D(19,1,10,11) 0.0 estimate D2E/DX2 ! ! D24 D(19,1,10,15) 180.0 estimate D2E/DX2 ! ! D25 D(2,1,19,20) -61.47 estimate D2E/DX2 ! ! D26 D(6,1,19,20) 61.47 estimate D2E/DX2 ! ! D27 D(10,1,19,20) 180.0 estimate D2E/DX2 ! ! D28 D(1,10,11,12) 180.0 estimate D2E/DX2 ! ! D29 D(1,10,11,13) -55.2176 estimate D2E/DX2 ! ! D30 D(1,10,11,14) 55.2176 estimate D2E/DX2 ! ! D31 D(15,10,11,12) 0.0 estimate D2E/DX2 ! ! D32 D(15,10,11,13) 124.7824 estimate D2E/DX2 ! ! D33 D(15,10,11,14) -124.7824 estimate D2E/DX2 ! ! D34 D(1,10,15,16) 123.9305 estimate D2E/DX2 ! ! D35 D(1,10,15,17) -123.9305 estimate D2E/DX2 ! ! D36 D(1,10,15,18) 0.0 estimate D2E/DX2 ! ! D37 D(11,10,15,16) -56.0695 estimate D2E/DX2 ! ! D38 D(11,10,15,17) 56.0695 estimate D2E/DX2 ! ! D39 D(11,10,15,18) 180.0 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= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.560270 3 1 0 1.024561 0.000000 1.939728 4 1 0 -0.494324 0.922727 1.879026 5 1 0 -0.546292 -0.846889 1.978748 6 6 0 -1.456967 0.021631 -0.557872 7 1 0 -1.444827 0.036662 -1.650274 8 1 0 -2.051218 -0.824546 -0.209116 9 1 0 -1.922635 0.943933 -0.197455 10 6 0 0.669124 -1.234852 -0.472869 11 6 0 1.868056 -1.119617 -1.296379 12 1 0 2.292942 -2.075518 -1.598399 13 1 0 1.625362 -0.489440 -2.167688 14 1 0 2.600878 -0.503923 -0.749481 15 6 0 0.152179 -2.562844 -0.130849 16 1 0 -0.024864 -3.110734 -1.069787 17 1 0 0.960401 -3.125362 0.362593 18 1 0 -0.743907 -2.571886 0.485433 19 8 0 0.730069 1.106223 -0.490882 20 1 0 0.294989 1.918255 -0.183319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560270 0.000000 3 H 2.193689 1.092573 0.000000 4 H 2.150935 1.094252 1.778236 0.000000 5 H 2.220608 1.091229 1.785028 1.773186 0.000000 6 C 1.560270 2.570943 3.520861 2.770764 2.831625 7 H 2.193689 3.520861 4.357446 3.760921 3.841592 8 H 2.220608 2.831625 3.841592 3.136434 2.655569 9 H 2.150935 2.770764 3.760921 2.520376 3.136434 10 C 1.481955 2.471081 2.733463 3.397083 2.763725 11 C 2.534517 3.592161 3.526672 4.453674 4.077979 12 H 3.481413 4.420695 4.293589 5.371295 4.729351 13 H 2.753221 4.096221 4.179879 4.781546 4.694336 14 H 2.753221 3.514748 3.157619 4.304028 4.179179 15 C 2.570690 3.074282 3.408300 4.075141 2.807626 16 H 3.289640 4.073633 4.453666 5.018437 3.832812 17 H 3.289640 3.482052 3.501337 4.561011 3.173881 18 H 2.720963 2.885008 3.443407 3.770506 2.290121 19 O 1.413398 2.442121 2.686693 2.673813 3.397472 20 H 1.949443 2.608989 2.952848 2.422263 3.609475 6 7 8 9 10 6 C 0.000000 7 H 1.092573 0.000000 8 H 1.091229 1.785028 0.000000 9 H 1.094252 1.778236 1.773186 0.000000 10 C 2.471081 2.733463 2.763725 3.397083 0.000000 11 C 3.592161 3.526672 4.077979 4.453674 1.459070 12 H 4.420695 4.293589 4.729351 5.371295 2.147166 13 H 3.514748 3.157619 4.179179 4.304028 2.083853 14 H 4.096221 4.179879 4.694336 4.781546 2.083853 15 C 3.074282 3.408300 2.807626 4.075141 1.465528 16 H 3.482052 3.501337 3.173881 4.561011 2.087311 17 H 4.073633 4.453666 3.832812 5.018437 2.087311 18 H 2.885008 3.443407 2.290121 3.770506 2.168562 19 O 2.442121 2.686693 3.397472 2.673813 2.341937 20 H 2.608989 2.952848 3.609475 2.422263 3.188401 11 12 13 14 15 11 C 0.000000 12 H 1.088802 0.000000 13 H 1.102363 1.812567 0.000000 14 H 1.102363 1.812567 1.721382 0.000000 15 C 2.526974 2.640844 3.258526 3.258526 0.000000 16 H 2.756635 2.592938 3.286307 3.713836 1.101423 17 H 2.756635 2.592938 3.713836 3.286307 1.101423 18 H 3.479409 3.716340 4.121780 4.121780 1.087591 19 O 2.626443 3.713844 2.481808 2.481808 3.731706 20 H 3.597515 4.684495 3.391845 3.391845 4.483681 16 17 18 19 20 16 H 0.000000 17 H 1.738583 0.000000 18 H 1.796132 1.796132 0.000000 19 O 4.322937 4.322937 4.080965 0.000000 20 H 5.116529 5.116529 4.657027 0.971229 0.000000 Stoichiometry C6H13O(1+) Framework group CS[SG(C4H3O),X(C2H10)] Deg. of freedom 31 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087419 0.612685 -0.000000 2 6 0 -0.898162 0.965817 1.285472 3 1 0 -0.315457 0.728600 2.178723 4 1 0 -1.081979 2.044223 1.260188 5 1 0 -1.860093 0.452320 1.327785 6 6 0 -0.898162 0.965817 -1.285472 7 1 0 -0.315457 0.728600 -2.178723 8 1 0 -1.860093 0.452320 -1.327785 9 1 0 -1.081979 2.044223 -1.260188 10 6 0 0.188404 -0.843375 0.000000 11 6 0 1.573639 -1.301645 0.000000 12 1 0 1.683030 -2.384938 0.000000 13 1 0 2.086206 -0.841546 -0.860691 14 1 0 2.086206 -0.841546 0.860691 15 6 0 -0.898162 -1.826812 0.000000 16 1 0 -0.757657 -2.488418 -0.869292 17 1 0 -0.757657 -2.488418 0.869292 18 1 0 -1.903986 -1.413080 -0.000000 19 8 0 1.152661 1.290841 0.000000 20 1 0 0.976799 2.246015 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0722079 2.2978906 1.8968037 Standard basis: 6-31G(d) (6D, 7F) There are 86 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 86 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 337.0634603098 Hartrees. NAtoms= 20 NActive= 20 NUniq= 14 SFac= 2.04D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.087419 0.612685 -0.000000 2 C 2 1.9255 1.100 -0.898162 0.965817 1.285472 3 H 3 1.4430 1.100 -0.315457 0.728600 2.178723 4 H 4 1.4430 1.100 -1.081979 2.044223 1.260188 5 H 5 1.4430 1.100 -1.860093 0.452320 1.327785 6 C 6 1.9255 1.100 -0.898162 0.965817 -1.285472 7 H 7 1.4430 1.100 -0.315457 0.728600 -2.178723 8 H 8 1.4430 1.100 -1.860093 0.452320 -1.327785 9 H 9 1.4430 1.100 -1.081979 2.044223 -1.260188 10 C 10 1.9255 1.100 0.188404 -0.843375 0.000000 11 C 11 1.9255 1.100 1.573639 -1.301645 0.000000 12 H 12 1.4430 1.100 1.683030 -2.384938 0.000000 13 H 13 1.4430 1.100 2.086206 -0.841546 -0.860691 14 H 14 1.4430 1.100 2.086206 -0.841546 0.860691 15 C 15 1.9255 1.100 -0.898162 -1.826812 0.000000 16 H 16 1.4430 1.100 -0.757657 -2.488418 -0.869292 17 H 17 1.4430 1.100 -0.757657 -2.488418 0.869292 18 H 18 1.4430 1.100 -1.903986 -1.413080 -0.000000 19 O 19 1.7500 1.100 1.152661 1.290841 0.000000 20 H 20 1.4430 1.100 0.976799 2.246015 -0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.13D-03 NBF= 86 45 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 86 45 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=56299570. 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= 5655387. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1359. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1361 551. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1359. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1215 840. Error on total polarization charges = 0.00602 SCF Done: E(RB3LYP) = -311.479007442 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0100 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18299 -10.33888 -10.30327 -10.23570 -10.23096 Alpha occ. eigenvalues -- -10.21456 -10.21455 -1.06679 -0.89245 -0.79959 Alpha occ. eigenvalues -- -0.75936 -0.72517 -0.67630 -0.57998 -0.53317 Alpha occ. eigenvalues -- -0.52357 -0.49976 -0.46744 -0.45930 -0.44674 Alpha occ. eigenvalues -- -0.44072 -0.43330 -0.42614 -0.41773 -0.39427 Alpha occ. eigenvalues -- -0.39129 -0.36187 -0.30995 Alpha virt. eigenvalues -- -0.14951 0.04585 0.08423 0.09898 0.11247 Alpha virt. eigenvalues -- 0.11516 0.11710 0.13295 0.14164 0.15634 Alpha virt. eigenvalues -- 0.15830 0.16370 0.17496 0.18432 0.18551 Alpha virt. eigenvalues -- 0.19219 0.22454 0.23048 0.27425 0.29823 Alpha virt. eigenvalues -- 0.45744 0.47527 0.48586 0.50430 0.52690 Alpha virt. eigenvalues -- 0.53455 0.55418 0.56659 0.60603 0.63481 Alpha virt. eigenvalues -- 0.65164 0.67437 0.68083 0.69852 0.71032 Alpha virt. eigenvalues -- 0.76293 0.77460 0.79082 0.81427 0.81932 Alpha virt. eigenvalues -- 0.83989 0.86366 0.86716 0.88047 0.88601 Alpha virt. eigenvalues -- 0.89498 0.90917 0.91326 0.92606 0.95080 Alpha virt. eigenvalues -- 0.97147 0.98471 1.02996 1.04095 1.12330 Alpha virt. eigenvalues -- 1.20673 1.26213 1.30262 1.33269 1.41330 Alpha virt. eigenvalues -- 1.45304 1.55235 1.58117 1.63491 1.65860 Alpha virt. eigenvalues -- 1.68538 1.77596 1.78216 1.82686 1.83499 Alpha virt. eigenvalues -- 1.84291 1.88763 1.89587 1.93018 2.02883 Alpha virt. eigenvalues -- 2.08537 2.08904 2.10017 2.13288 2.17745 Alpha virt. eigenvalues -- 2.21564 2.21851 2.22776 2.25691 2.26940 Alpha virt. eigenvalues -- 2.27789 2.30915 2.35644 2.40507 2.48412 Alpha virt. eigenvalues -- 2.56257 2.58403 2.67524 2.72808 2.83322 Alpha virt. eigenvalues -- 2.92556 3.89338 4.08686 4.18924 4.23092 Alpha virt. eigenvalues -- 4.26610 4.41222 4.59398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.715346 0.356284 -0.025067 -0.024162 -0.021858 0.356284 2 C 0.356284 5.192594 0.369151 0.369782 0.349936 -0.050579 3 H -0.025067 0.369151 0.506252 -0.024891 -0.022995 0.004802 4 H -0.024162 0.369782 -0.024891 0.498823 -0.022082 -0.008102 5 H -0.021858 0.349936 -0.022995 -0.022082 0.520739 -0.000226 6 C 0.356284 -0.050579 0.004802 -0.008102 -0.000226 5.192594 7 H -0.025067 0.004802 -0.000141 -0.000004 -0.000100 0.369151 8 H -0.021858 -0.000226 -0.000100 0.000185 -0.000235 0.349936 9 H -0.024162 -0.008102 -0.000004 0.004526 0.000185 0.369782 10 C 0.375145 -0.058537 -0.008200 0.005383 -0.004324 -0.058537 11 C -0.048484 0.002250 0.000435 -0.000139 -0.000034 0.002250 12 H 0.004557 -0.000101 -0.000015 0.000003 -0.000007 -0.000101 13 H -0.004706 0.000702 -0.000040 -0.000007 -0.000022 -0.001025 14 H -0.004706 -0.001025 0.000859 -0.000008 0.000034 0.000702 15 C -0.045964 -0.006200 0.000006 0.000056 0.002787 -0.006200 16 H 0.001647 0.000542 -0.000026 -0.000007 -0.000004 -0.000919 17 H 0.001647 -0.000919 0.000190 0.000019 0.000084 0.000542 18 H -0.003136 0.000045 0.000015 -0.000094 0.002644 0.000045 19 O 0.249158 -0.049899 0.000925 -0.002032 0.003411 -0.049899 20 H -0.020186 -0.003989 -0.000365 0.003502 -0.000036 -0.003989 7 8 9 10 11 12 1 C -0.025067 -0.021858 -0.024162 0.375145 -0.048484 0.004557 2 C 0.004802 -0.000226 -0.008102 -0.058537 0.002250 -0.000101 3 H -0.000141 -0.000100 -0.000004 -0.008200 0.000435 -0.000015 4 H -0.000004 0.000185 0.004526 0.005383 -0.000139 0.000003 5 H -0.000100 -0.000235 0.000185 -0.004324 -0.000034 -0.000007 6 C 0.369151 0.349936 0.369782 -0.058537 0.002250 -0.000101 7 H 0.506252 -0.022995 -0.024891 -0.008200 0.000435 -0.000015 8 H -0.022995 0.520739 -0.022082 -0.004324 -0.000034 -0.000007 9 H -0.024891 -0.022082 0.498823 0.005383 -0.000139 0.000003 10 C -0.008200 -0.004324 0.005383 4.848401 0.393129 -0.030556 11 C 0.000435 -0.000034 -0.000139 0.393129 5.178247 0.371052 12 H -0.000015 -0.000007 0.000003 -0.030556 0.371052 0.472199 13 H 0.000859 0.000034 -0.000008 -0.019339 0.346692 -0.019466 14 H -0.000040 -0.000022 -0.000007 -0.019339 0.346692 -0.019466 15 C 0.000006 0.002787 0.000056 0.394045 -0.057008 -0.004505 16 H 0.000190 0.000084 0.000019 -0.018208 -0.004200 0.001302 17 H -0.000026 -0.000004 -0.000007 -0.018208 -0.004200 0.001302 18 H 0.000015 0.002644 -0.000094 -0.033078 0.004563 0.000095 19 O 0.000925 0.003411 -0.002032 -0.067550 -0.006981 0.000602 20 H -0.000365 -0.000036 0.003502 0.008411 0.000101 -0.000009 13 14 15 16 17 18 1 C -0.004706 -0.004706 -0.045964 0.001647 0.001647 -0.003136 2 C 0.000702 -0.001025 -0.006200 0.000542 -0.000919 0.000045 3 H -0.000040 0.000859 0.000006 -0.000026 0.000190 0.000015 4 H -0.000007 -0.000008 0.000056 -0.000007 0.000019 -0.000094 5 H -0.000022 0.000034 0.002787 -0.000004 0.000084 0.002644 6 C -0.001025 0.000702 -0.006200 -0.000919 0.000542 0.000045 7 H 0.000859 -0.000040 0.000006 0.000190 -0.000026 0.000015 8 H 0.000034 -0.000022 0.002787 0.000084 -0.000004 0.002644 9 H -0.000008 -0.000007 0.000056 0.000019 -0.000007 -0.000094 10 C -0.019339 -0.019339 0.394045 -0.018208 -0.018208 -0.033078 11 C 0.346692 0.346692 -0.057008 -0.004200 -0.004200 0.004563 12 H -0.019466 -0.019466 -0.004505 0.001302 0.001302 0.000095 13 H 0.443802 -0.016371 0.002235 -0.000457 0.000208 -0.000136 14 H -0.016371 0.443802 0.002235 0.000208 -0.000457 -0.000136 15 C 0.002235 0.002235 5.184426 0.350457 0.350457 0.374481 16 H -0.000457 0.000208 0.350457 0.441791 -0.015613 -0.019692 17 H 0.000208 -0.000457 0.350457 -0.015613 0.441791 -0.019692 18 H -0.000136 -0.000136 0.374481 -0.019692 -0.019692 0.465839 19 O 0.006467 0.006467 0.002867 -0.000035 -0.000035 0.000052 20 H -0.000111 -0.000111 -0.000170 0.000003 0.000003 -0.000005 19 20 1 C 0.249158 -0.020186 2 C -0.049899 -0.003989 3 H 0.000925 -0.000365 4 H -0.002032 0.003502 5 H 0.003411 -0.000036 6 C -0.049899 -0.003989 7 H 0.000925 -0.000365 8 H 0.003411 -0.000036 9 H -0.002032 0.003502 10 C -0.067550 0.008411 11 C -0.006981 0.000101 12 H 0.000602 -0.000009 13 H 0.006467 -0.000111 14 H 0.006467 -0.000111 15 C 0.002867 -0.000170 16 H -0.000035 0.000003 17 H -0.000035 0.000003 18 H 0.000052 -0.000005 19 O 8.300875 0.244089 20 H 0.244089 0.329357 Mulliken charges: 1 1 C 0.209289 2 C -0.466511 3 H 0.199208 4 H 0.199248 5 H 0.192104 6 C -0.466511 7 H 0.199208 8 H 0.192104 9 H 0.199248 10 C 0.318502 11 C -0.524628 12 H 0.223134 13 H 0.260689 14 H 0.260689 15 C -0.546854 16 H 0.262919 17 H 0.262919 18 H 0.225623 19 O -0.640787 20 H 0.440404 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.209289 2 C 0.124049 6 C 0.124049 10 C 0.318502 11 C 0.219885 15 C 0.204607 19 O -0.200383 Electronic spatial extent (au): = 802.5901 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9120 Y= -2.1690 Z= -0.0000 Tot= 2.3529 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1808 YY= -25.5882 ZZ= -38.8058 XY= -1.6510 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3226 YY= 8.2701 ZZ= -4.9475 XY= -1.6510 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8062 YYY= 4.7820 ZZZ= -0.0000 XYY= 2.6917 XXY= -6.1382 XXZ= -0.0000 XZZ= 1.3521 YZZ= 0.2471 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.6302 YYYY= -355.8149 ZZZZ= -207.7189 XXXY= 16.6059 XXXZ= -0.0000 YYYX= 35.8348 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -118.8382 XXZZ= -87.4049 YYZZ= -106.5631 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.3019 N-N= 3.370634603098D+02 E-N=-1.385644499542D+03 KE= 3.084094621344D+02 Symmetry A' KE= 2.586076569337D+02 Symmetry A" KE= 4.980180520070D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000014075 0.000085324 0.000010553 2 6 0.000028808 0.000037688 -0.000007752 3 1 -0.000070617 -0.000028324 -0.000063277 4 1 -0.000106530 -0.000087773 0.000002726 5 1 -0.000009252 -0.000012489 -0.000024868 6 6 0.000017903 0.000037850 -0.000023607 7 1 0.000033558 -0.000029870 0.000088174 8 1 0.000019793 -0.000012921 0.000017358 9 1 -0.000041487 -0.000088738 0.000097285 10 6 0.000390816 0.000062000 -0.000268190 11 6 -0.000094227 0.000276643 0.000067639 12 1 -0.000087016 0.000043369 0.000060297 13 1 -0.000038217 -0.000144408 0.000205012 14 1 -0.000206485 -0.000141910 -0.000039617 15 6 0.000037600 -0.000025476 -0.000026123 16 1 0.000127948 -0.000058368 0.000037602 17 1 0.000010097 -0.000056618 -0.000133731 18 1 -0.000098047 0.000037589 0.000067825 19 8 -0.000025321 -0.000008500 0.000017330 20 1 0.000124751 0.000114934 -0.000084637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390816 RMS 0.000102438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529511 RMS 0.000099726 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01005 0.01176 0.01222 Eigenvalues --- 0.01307 0.01515 0.05073 0.05314 0.05314 Eigenvalues --- 0.05912 0.05912 0.05963 0.06961 0.07116 Eigenvalues --- 0.07488 0.08099 0.08188 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16465 0.17132 0.25000 0.25000 Eigenvalues --- 0.26796 0.26796 0.33422 0.33422 0.33525 Eigenvalues --- 0.33525 0.34326 0.34326 0.34347 0.34517 Eigenvalues --- 0.34517 0.34671 0.34671 0.34951 0.35092 Eigenvalues --- 0.36281 0.37081 0.43470 0.53127 RFO step: Lambda=-7.53429848D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00417679 RMS(Int)= 0.00001491 Iteration 2 RMS(Cart)= 0.00001534 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 2.69D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94848 -0.00010 0.00000 -0.00039 -0.00039 2.94809 R2 2.94848 -0.00010 0.00000 -0.00039 -0.00039 2.94809 R3 2.80049 0.00005 0.00000 0.00014 0.00014 2.80063 R4 2.67094 0.00017 0.00000 0.00040 0.00040 2.67134 R5 2.06466 -0.00009 0.00000 -0.00025 -0.00025 2.06442 R6 2.06784 -0.00002 0.00000 -0.00006 -0.00006 2.06778 R7 2.06212 -0.00000 0.00000 -0.00001 -0.00001 2.06211 R8 2.06466 -0.00009 0.00000 -0.00025 -0.00025 2.06442 R9 2.06212 -0.00000 0.00000 -0.00001 -0.00001 2.06211 R10 2.06784 -0.00002 0.00000 -0.00006 -0.00006 2.06778 R11 2.75724 -0.00053 0.00000 -0.00143 -0.00143 2.75581 R12 2.76945 0.00008 0.00000 0.00021 0.00021 2.76966 R13 2.05754 -0.00008 0.00000 -0.00022 -0.00022 2.05732 R14 2.08316 -0.00025 0.00000 -0.00074 -0.00074 2.08243 R15 2.08316 -0.00025 0.00000 -0.00074 -0.00074 2.08243 R16 2.08139 -0.00003 0.00000 -0.00009 -0.00009 2.08130 R17 2.08139 -0.00003 0.00000 -0.00009 -0.00009 2.08130 R18 2.05525 0.00013 0.00000 0.00038 0.00038 2.05563 R19 1.83536 0.00000 0.00000 0.00000 0.00000 1.83536 A1 1.93644 -0.00019 0.00000 -0.00116 -0.00116 1.93527 A2 1.89556 0.00004 0.00000 -0.00028 -0.00028 1.89528 A3 1.92549 0.00011 0.00000 0.00113 0.00113 1.92663 A4 1.89556 0.00004 0.00000 -0.00028 -0.00028 1.89528 A5 1.92549 0.00011 0.00000 0.00113 0.00113 1.92663 A6 1.88402 -0.00011 0.00000 -0.00057 -0.00057 1.88345 A7 1.92549 -0.00004 0.00000 -0.00008 -0.00008 1.92542 A8 1.86638 0.00002 0.00000 0.00018 0.00018 1.86656 A9 1.96437 -0.00004 0.00000 -0.00050 -0.00050 1.96387 A10 1.89912 0.00006 0.00000 0.00084 0.00084 1.89996 A11 1.91375 0.00003 0.00000 0.00008 0.00008 1.91383 A12 1.89291 -0.00003 0.00000 -0.00049 -0.00049 1.89242 A13 1.92549 -0.00004 0.00000 -0.00008 -0.00008 1.92542 A14 1.96437 -0.00004 0.00000 -0.00050 -0.00050 1.96387 A15 1.86638 0.00002 0.00000 0.00018 0.00018 1.86656 A16 1.91375 0.00003 0.00000 0.00008 0.00008 1.91383 A17 1.89912 0.00006 0.00000 0.00084 0.00084 1.89996 A18 1.89291 -0.00003 0.00000 -0.00049 -0.00049 1.89242 A19 2.07750 -0.00005 0.00000 -0.00018 -0.00018 2.07732 A20 2.11920 0.00010 0.00000 0.00038 0.00038 2.11958 A21 2.08648 -0.00005 0.00000 -0.00020 -0.00020 2.08628 A22 1.99093 -0.00009 0.00000 -0.00067 -0.00067 1.99025 A23 1.88636 -0.00009 0.00000 -0.00050 -0.00050 1.88586 A24 1.88636 -0.00009 0.00000 -0.00050 -0.00050 1.88586 A25 1.94824 0.00008 0.00000 0.00045 0.00045 1.94869 A26 1.94824 0.00008 0.00000 0.00045 0.00045 1.94869 A27 1.79179 0.00011 0.00000 0.00088 0.00088 1.79267 A28 1.88442 0.00005 0.00000 0.00020 0.00020 1.88462 A29 1.88442 0.00005 0.00000 0.00020 0.00020 1.88462 A30 2.01573 -0.00005 0.00000 -0.00012 -0.00012 2.01562 A31 1.81915 -0.00013 0.00000 -0.00133 -0.00133 1.81783 A32 1.92462 0.00004 0.00000 0.00045 0.00045 1.92506 A33 1.92462 0.00004 0.00000 0.00045 0.00045 1.92506 A34 1.88915 0.00038 0.00000 0.00235 0.00235 1.89150 D1 -3.12675 -0.00005 0.00000 0.00700 0.00700 -3.11974 D2 -1.06414 0.00002 0.00000 0.00808 0.00808 -1.05606 D3 1.01275 -0.00003 0.00000 0.00731 0.00731 1.02005 D4 1.07422 -0.00001 0.00000 0.00823 0.00823 1.08245 D5 3.13683 0.00005 0.00000 0.00930 0.00930 -3.13706 D6 -1.06947 0.00001 0.00000 0.00853 0.00853 -1.06094 D7 -0.98745 0.00004 0.00000 0.00843 0.00843 -0.97902 D8 1.07516 0.00010 0.00000 0.00950 0.00950 1.08467 D9 -3.13114 0.00005 0.00000 0.00873 0.00873 -3.12241 D10 3.12675 0.00005 0.00000 -0.00700 -0.00700 3.11974 D11 -1.01275 0.00003 0.00000 -0.00731 -0.00731 -1.02005 D12 1.06414 -0.00002 0.00000 -0.00808 -0.00808 1.05606 D13 -1.07422 0.00001 0.00000 -0.00823 -0.00823 -1.08245 D14 1.06947 -0.00001 0.00000 -0.00853 -0.00853 1.06094 D15 -3.13683 -0.00005 0.00000 -0.00930 -0.00930 3.13706 D16 0.98745 -0.00004 0.00000 -0.00843 -0.00843 0.97902 D17 3.13114 -0.00005 0.00000 -0.00873 -0.00873 3.12241 D18 -1.07516 -0.00010 0.00000 -0.00950 -0.00950 -1.08467 D19 -2.08777 -0.00009 0.00000 -0.00087 -0.00087 -2.08864 D20 1.05383 -0.00009 0.00000 -0.00087 -0.00087 1.05295 D21 2.08777 0.00009 0.00000 0.00087 0.00087 2.08864 D22 -1.05383 0.00009 0.00000 0.00087 0.00087 -1.05295 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -1.07285 0.00004 0.00000 -0.00004 -0.00004 -1.07289 D26 1.07285 -0.00004 0.00000 0.00004 0.00004 1.07289 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 -0.96373 -0.00002 0.00000 -0.00027 -0.00027 -0.96400 D30 0.96373 0.00002 0.00000 0.00027 0.00027 0.96400 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 2.17786 -0.00002 0.00000 -0.00027 -0.00027 2.17759 D33 -2.17786 0.00002 0.00000 0.00027 0.00027 -2.17759 D34 2.16300 0.00005 0.00000 0.00067 0.00067 2.16366 D35 -2.16300 -0.00005 0.00000 -0.00067 -0.00067 -2.16366 D36 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 -0.97860 0.00005 0.00000 0.00067 0.00067 -0.97793 D38 0.97860 -0.00005 0.00000 -0.00067 -0.00067 0.97793 D39 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.015251 0.001800 NO RMS Displacement 0.004177 0.001200 NO Predicted change in Energy=-3.766763D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000697 0.000848 -0.000471 2 6 0 -0.000216 0.000542 1.559592 3 1 0 1.024002 0.007947 1.939529 4 1 0 -0.502395 0.918957 1.878415 5 1 0 -0.540406 -0.850727 1.977083 6 6 0 -1.456406 0.022161 -0.557420 7 1 0 -1.444765 0.044600 -1.649570 8 1 0 -2.047594 -0.828351 -0.214071 9 1 0 -1.924987 0.940077 -0.189752 10 6 0 0.669054 -1.234710 -0.472819 11 6 0 1.867417 -1.120414 -1.295948 12 1 0 2.291247 -2.076878 -1.597247 13 1 0 1.624523 -0.490812 -2.167126 14 1 0 2.600039 -0.505295 -0.748918 15 6 0 0.151628 -2.562555 -0.130467 16 1 0 -0.025009 -3.111006 -1.069101 17 1 0 0.959706 -3.125626 0.362479 18 1 0 -0.744624 -2.571032 0.485935 19 8 0 0.732103 1.106045 -0.492283 20 1 0 0.299512 1.920046 -0.186412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560063 0.000000 3 H 2.193354 1.092442 0.000000 4 H 2.150869 1.094220 1.778640 0.000000 5 H 2.220066 1.091221 1.784966 1.772840 0.000000 6 C 1.560063 2.569572 3.519571 2.765443 2.832790 7 H 2.193354 3.519571 4.356350 3.754895 3.843448 8 H 2.220066 2.832790 3.843448 3.133564 2.659563 9 H 2.150869 2.765443 3.754895 2.510285 3.133564 10 C 1.482032 2.470721 2.736715 3.396892 2.759032 11 C 2.533798 3.591476 3.528860 4.455516 4.072232 12 H 3.480411 4.419515 4.296649 5.372121 4.722027 13 H 2.751897 4.095074 4.180191 4.783056 4.689448 14 H 2.751897 3.513747 3.158332 4.307722 4.172865 15 C 2.571131 3.073894 3.413708 4.072380 2.801969 16 H 3.290330 4.073374 4.458716 5.015611 3.828020 17 H 3.290330 3.482449 3.508632 4.560093 3.167403 18 H 2.721518 2.884419 3.448493 3.765328 2.285755 19 O 1.413610 2.443075 2.684163 2.679402 3.397941 20 H 1.951200 2.612060 2.949683 2.430790 3.614327 6 7 8 9 10 6 C 0.000000 7 H 1.092442 0.000000 8 H 1.091221 1.784966 0.000000 9 H 1.094220 1.778640 1.772840 0.000000 10 C 2.470721 2.736715 2.759032 3.396892 0.000000 11 C 3.591476 3.528860 4.072232 4.455516 1.458314 12 H 4.419515 4.296649 4.722027 5.372121 2.145949 13 H 3.513747 3.158332 4.172865 4.307722 2.082543 14 H 4.095074 4.180191 4.689448 4.783056 2.082543 15 C 3.073894 3.413708 2.801969 4.072380 1.465642 16 H 3.482449 3.508632 3.167403 4.560093 2.087525 17 H 4.073374 4.458716 3.828020 5.015611 2.087525 18 H 2.884419 3.448493 2.285755 3.765328 2.168744 19 O 2.443075 2.684163 3.397941 2.679402 2.341685 20 H 2.612060 2.949683 3.614327 2.430790 3.189212 11 12 13 14 15 11 C 0.000000 12 H 1.088686 0.000000 13 H 1.101974 1.812426 0.000000 14 H 1.101974 1.812426 1.721381 0.000000 15 C 2.526272 2.639185 3.257226 3.257226 0.000000 16 H 2.755938 2.591023 3.285123 3.712563 1.101378 17 H 2.755938 2.591023 3.712563 3.285123 1.101378 18 H 3.478816 3.714882 4.120547 4.120547 1.087792 19 O 2.625249 3.712529 2.480214 2.480214 3.731821 20 H 3.596358 4.683254 3.389855 3.389855 4.485389 16 17 18 19 20 16 H 0.000000 17 H 1.737613 0.000000 18 H 1.796540 1.796540 0.000000 19 O 4.323130 4.323130 4.081486 0.000000 20 H 5.118197 5.118197 4.659619 0.971231 0.000000 Stoichiometry C6H13O(1+) Framework group CS[SG(C4H3O),X(C2H10)] Deg. of freedom 31 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086815 0.613116 0.000000 2 6 0 -0.898378 0.965943 1.284786 3 1 0 -0.313236 0.735957 2.178175 4 1 0 -1.090230 2.042805 1.255142 5 1 0 -1.856683 0.445951 1.329781 6 6 0 -0.898378 0.965943 -1.284786 7 1 0 -0.313236 0.735957 -2.178175 8 1 0 -1.856683 0.445951 -1.329781 9 1 0 -1.090230 2.042805 -1.255142 10 6 0 0.188351 -0.843147 -0.000000 11 6 0 1.572739 -1.301568 -0.000000 12 1 0 1.681084 -2.384849 -0.000000 13 1 0 2.084714 -0.841741 -0.860691 14 1 0 2.084714 -0.841741 0.860691 15 6 0 -0.898378 -1.826573 0.000000 16 1 0 -0.757725 -2.488710 -0.868807 17 1 0 -0.757725 -2.488710 0.868807 18 1 0 -1.904306 -1.412567 0.000000 19 8 0 1.154149 1.290095 -0.000000 20 1 0 0.981515 2.245860 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0725410 2.2990800 1.8968335 Standard basis: 6-31G(d) (6D, 7F) There are 86 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 86 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 337.0946064680 Hartrees. NAtoms= 20 NActive= 20 NUniq= 14 SFac= 2.04D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.086815 0.613116 0.000000 2 C 2 1.9255 1.100 -0.898378 0.965943 1.284786 3 H 3 1.4430 1.100 -0.313236 0.735957 2.178175 4 H 4 1.4430 1.100 -1.090230 2.042805 1.255142 5 H 5 1.4430 1.100 -1.856683 0.445951 1.329781 6 C 6 1.9255 1.100 -0.898378 0.965943 -1.284786 7 H 7 1.4430 1.100 -0.313236 0.735957 -2.178175 8 H 8 1.4430 1.100 -1.856683 0.445951 -1.329781 9 H 9 1.4430 1.100 -1.090230 2.042805 -1.255142 10 C 10 1.9255 1.100 0.188351 -0.843147 -0.000000 11 C 11 1.9255 1.100 1.572739 -1.301568 0.000000 12 H 12 1.4430 1.100 1.681084 -2.384849 0.000000 13 H 13 1.4430 1.100 2.084714 -0.841741 -0.860691 14 H 14 1.4430 1.100 2.084714 -0.841741 0.860691 15 C 15 1.9255 1.100 -0.898378 -1.826573 0.000000 16 H 16 1.4430 1.100 -0.757725 -2.488710 -0.868807 17 H 17 1.4430 1.100 -0.757725 -2.488710 0.868807 18 H 18 1.4430 1.100 -1.904306 -1.412567 0.000000 19 O 19 1.7500 1.100 1.154149 1.290095 -0.000000 20 H 20 1.4430 1.100 0.981515 2.245860 -0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.13D-03 NBF= 86 45 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 86 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513436/Gau-26661.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000012 Ang= 0.00 deg. Initial guess 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=56299570. 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= 5638923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 407. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1365 298. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 407. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1361 321. Error on total polarization charges = 0.00602 SCF Done: E(RB3LYP) = -311.479010662 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0099 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000068153 0.000103033 -0.000045827 2 6 -0.000040008 0.000086437 0.000013133 3 1 -0.000002754 -0.000043561 -0.000032022 4 1 -0.000026356 -0.000015943 0.000037468 5 1 -0.000014194 0.000007902 0.000021950 6 6 -0.000025750 0.000086226 0.000033862 7 1 0.000028502 -0.000044025 0.000013417 8 1 -0.000025499 0.000008069 0.000005516 9 1 -0.000044567 -0.000015673 0.000010993 10 6 0.000078215 -0.000049450 -0.000054306 11 6 0.000027676 -0.000004569 -0.000019084 12 1 0.000021723 0.000018164 -0.000014756 13 1 0.000004599 0.000019504 -0.000000945 14 1 0.000002713 0.000019532 -0.000003687 15 6 -0.000037528 0.000012475 0.000025941 16 1 0.000037704 -0.000008630 -0.000012371 17 1 0.000024956 -0.000008440 -0.000030904 18 1 0.000030079 -0.000024593 -0.000020941 19 8 -0.000079410 -0.000096169 0.000053640 20 1 -0.000028254 -0.000050290 0.000018921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103033 RMS 0.000039157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180872 RMS 0.000037352 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.22D-06 DEPred=-3.77D-06 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 5.0454D-01 1.0776D-01 Trust test= 8.55D-01 RLast= 3.59D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00292 0.01005 0.01176 0.01222 Eigenvalues --- 0.01307 0.01515 0.05267 0.05318 0.05452 Eigenvalues --- 0.05745 0.05911 0.05982 0.06958 0.07124 Eigenvalues --- 0.07484 0.07867 0.08202 0.14780 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16452 0.16507 0.17099 0.24822 0.25002 Eigenvalues --- 0.26796 0.26895 0.32815 0.33422 0.33525 Eigenvalues --- 0.33525 0.34272 0.34326 0.34351 0.34517 Eigenvalues --- 0.34587 0.34671 0.34671 0.34966 0.35184 Eigenvalues --- 0.36240 0.37378 0.44730 0.53150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.02815773D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68351 0.31649 Iteration 1 RMS(Cart)= 0.00153113 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.57D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94809 0.00003 0.00012 -0.00007 0.00005 2.94815 R2 2.94809 0.00003 0.00012 -0.00007 0.00005 2.94815 R3 2.80063 0.00016 -0.00005 0.00044 0.00040 2.80103 R4 2.67134 -0.00018 -0.00013 -0.00017 -0.00030 2.67104 R5 2.06442 -0.00001 0.00008 -0.00013 -0.00005 2.06437 R6 2.06778 0.00001 0.00002 0.00001 0.00003 2.06780 R7 2.06211 0.00000 0.00000 -0.00000 -0.00000 2.06211 R8 2.06442 -0.00001 0.00008 -0.00013 -0.00005 2.06437 R9 2.06211 0.00000 0.00000 -0.00000 -0.00000 2.06211 R10 2.06778 0.00001 0.00002 0.00001 0.00003 2.06780 R11 2.75581 0.00006 0.00045 -0.00046 -0.00001 2.75581 R12 2.76966 0.00002 -0.00007 0.00013 0.00007 2.76973 R13 2.05732 0.00001 0.00007 -0.00007 -0.00000 2.05732 R14 2.08243 0.00000 0.00023 -0.00030 -0.00006 2.08237 R15 2.08243 0.00000 0.00023 -0.00030 -0.00006 2.08237 R16 2.08130 0.00000 0.00003 -0.00002 0.00000 2.08131 R17 2.08130 0.00000 0.00003 -0.00002 0.00000 2.08131 R18 2.05563 -0.00002 -0.00012 0.00010 -0.00002 2.05561 R19 1.83536 -0.00003 -0.00000 -0.00005 -0.00005 1.83531 A1 1.93527 -0.00006 0.00037 -0.00068 -0.00031 1.93496 A2 1.89528 0.00005 0.00009 0.00038 0.00047 1.89575 A3 1.92663 0.00000 -0.00036 0.00024 -0.00012 1.92650 A4 1.89528 0.00005 0.00009 0.00038 0.00047 1.89575 A5 1.92663 0.00000 -0.00036 0.00024 -0.00012 1.92650 A6 1.88345 -0.00005 0.00018 -0.00055 -0.00037 1.88308 A7 1.92542 -0.00006 0.00002 -0.00034 -0.00031 1.92511 A8 1.86656 0.00005 -0.00006 0.00037 0.00031 1.86688 A9 1.96387 0.00003 0.00016 -0.00009 0.00007 1.96394 A10 1.89996 0.00002 -0.00027 0.00054 0.00027 1.90023 A11 1.91383 0.00000 -0.00003 -0.00006 -0.00009 1.91374 A12 1.89242 -0.00004 0.00016 -0.00039 -0.00023 1.89218 A13 1.92542 -0.00006 0.00002 -0.00034 -0.00031 1.92511 A14 1.96387 0.00003 0.00016 -0.00009 0.00007 1.96394 A15 1.86656 0.00005 -0.00006 0.00037 0.00031 1.86688 A16 1.91383 0.00000 -0.00003 -0.00006 -0.00009 1.91374 A17 1.89996 0.00002 -0.00027 0.00054 0.00027 1.90023 A18 1.89242 -0.00004 0.00016 -0.00039 -0.00023 1.89218 A19 2.07732 -0.00002 0.00006 -0.00014 -0.00008 2.07723 A20 2.11958 0.00007 -0.00012 0.00037 0.00025 2.11983 A21 2.08628 -0.00005 0.00006 -0.00023 -0.00017 2.08612 A22 1.99025 0.00002 0.00021 -0.00016 0.00005 1.99030 A23 1.88586 0.00000 0.00016 -0.00020 -0.00004 1.88582 A24 1.88586 0.00000 0.00016 -0.00020 -0.00004 1.88582 A25 1.94869 -0.00001 -0.00014 0.00015 0.00000 1.94870 A26 1.94869 -0.00001 -0.00014 0.00015 0.00000 1.94870 A27 1.79267 -0.00001 -0.00028 0.00029 0.00002 1.79269 A28 1.88462 -0.00001 -0.00006 0.00001 -0.00005 1.88457 A29 1.88462 -0.00001 -0.00006 0.00001 -0.00005 1.88457 A30 2.01562 0.00003 0.00004 0.00018 0.00022 2.01583 A31 1.81783 -0.00002 0.00042 -0.00077 -0.00035 1.81747 A32 1.92506 -0.00000 -0.00014 0.00023 0.00009 1.92515 A33 1.92506 -0.00000 -0.00014 0.00023 0.00009 1.92515 A34 1.89150 -0.00008 -0.00074 0.00057 -0.00017 1.89133 D1 -3.11974 0.00001 -0.00222 -0.00033 -0.00255 -3.12229 D2 -1.05606 0.00003 -0.00256 0.00035 -0.00221 -1.05827 D3 1.02005 0.00003 -0.00231 0.00006 -0.00225 1.01780 D4 1.08245 -0.00005 -0.00260 -0.00063 -0.00323 1.07921 D5 -3.13706 -0.00003 -0.00294 0.00005 -0.00289 -3.13995 D6 -1.06094 -0.00003 -0.00270 -0.00024 -0.00294 -1.06388 D7 -0.97902 -0.00002 -0.00267 -0.00033 -0.00300 -0.98202 D8 1.08467 -0.00001 -0.00301 0.00035 -0.00266 1.08201 D9 -3.12241 -0.00001 -0.00276 0.00006 -0.00271 -3.12511 D10 3.11974 -0.00001 0.00222 0.00033 0.00255 3.12229 D11 -1.02005 -0.00003 0.00231 -0.00006 0.00225 -1.01780 D12 1.05606 -0.00003 0.00256 -0.00035 0.00221 1.05827 D13 -1.08245 0.00005 0.00260 0.00063 0.00323 -1.07921 D14 1.06094 0.00003 0.00270 0.00024 0.00294 1.06388 D15 3.13706 0.00003 0.00294 -0.00005 0.00289 3.13995 D16 0.97902 0.00002 0.00267 0.00033 0.00300 0.98202 D17 3.12241 0.00001 0.00276 -0.00006 0.00271 3.12511 D18 -1.08467 0.00001 0.00301 -0.00035 0.00266 -1.08201 D19 -2.08864 -0.00000 0.00028 -0.00019 0.00009 -2.08855 D20 1.05295 -0.00000 0.00028 -0.00019 0.00009 1.05304 D21 2.08864 0.00000 -0.00028 0.00019 -0.00009 2.08855 D22 -1.05295 0.00000 -0.00028 0.00019 -0.00009 -1.05304 D23 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -1.07289 0.00003 0.00001 0.00027 0.00028 -1.07261 D26 1.07289 -0.00003 -0.00001 -0.00027 -0.00028 1.07261 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.96400 0.00000 0.00009 -0.00008 0.00001 -0.96399 D30 0.96400 -0.00000 -0.00009 0.00008 -0.00001 0.96399 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 2.17759 0.00000 0.00009 -0.00008 0.00001 2.17760 D33 -2.17759 -0.00000 -0.00009 0.00008 -0.00001 -2.17760 D34 2.16366 0.00002 -0.00021 0.00044 0.00023 2.16389 D35 -2.16366 -0.00002 0.00021 -0.00044 -0.00023 -2.16389 D36 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D37 -0.97793 0.00002 -0.00021 0.00044 0.00023 -0.97770 D38 0.97793 -0.00002 0.00021 -0.00044 -0.00023 0.97770 D39 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.005324 0.001800 NO RMS Displacement 0.001531 0.001200 NO Predicted change in Energy=-5.140914D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000471 0.000642 -0.000317 2 6 0 -0.000677 0.000836 1.559774 3 1 0 1.023597 0.005281 1.939532 4 1 0 -0.500408 0.920614 1.878560 5 1 0 -0.543224 -0.848806 1.977524 6 6 0 -1.456738 0.022453 -0.557051 7 1 0 -1.444938 0.041930 -1.649230 8 1 0 -2.048996 -0.826451 -0.211571 9 1 0 -1.924395 0.941755 -0.191636 10 6 0 0.669164 -1.234899 -0.472896 11 6 0 1.867497 -1.120136 -1.295999 12 1 0 2.291618 -2.076406 -1.597498 13 1 0 1.624409 -0.490446 -2.167018 14 1 0 2.599902 -0.504929 -0.748845 15 6 0 0.152257 -2.563077 -0.130905 16 1 0 -0.023914 -3.111380 -1.069714 17 1 0 0.960666 -3.125998 0.361671 18 1 0 -0.743986 -2.572320 0.485483 19 8 0 0.731912 1.105600 -0.492156 20 1 0 0.299308 1.919557 -0.186276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560091 0.000000 3 H 2.193131 1.092416 0.000000 4 H 2.151141 1.094234 1.778804 0.000000 5 H 2.220140 1.091221 1.784891 1.772703 0.000000 6 C 1.560091 2.569344 3.519273 2.766489 2.831550 7 H 2.193131 3.519273 4.355941 3.756264 3.841854 8 H 2.220140 2.831550 3.841854 3.133529 2.657064 9 H 2.151141 2.766489 3.756264 2.512747 3.133529 10 C 1.482242 2.471330 2.735595 3.397569 2.761071 11 C 2.533914 3.591948 3.528086 4.455273 4.074451 12 H 3.480585 4.420171 4.295565 5.372198 4.724840 13 H 2.751897 4.095271 4.179770 4.782535 4.690873 14 H 2.751897 3.514047 3.157914 4.306663 4.174994 15 C 2.571526 3.074969 3.412097 4.074313 2.804976 16 H 3.290728 4.074388 4.457176 5.017604 3.830743 17 H 3.290728 3.483780 3.506923 4.561881 3.171478 18 H 2.722195 2.885782 3.447119 3.768365 2.288448 19 O 1.413451 2.442869 2.684938 2.678270 3.397793 20 H 1.950928 2.611546 2.950951 2.429193 3.613271 6 7 8 9 10 6 C 0.000000 7 H 1.092416 0.000000 8 H 1.091221 1.784891 0.000000 9 H 1.094234 1.778804 1.772703 0.000000 10 C 2.471330 2.735595 2.761071 3.397569 0.000000 11 C 3.591948 3.528086 4.074451 4.455273 1.458311 12 H 4.420171 4.295565 4.724840 5.372198 2.145978 13 H 3.514047 3.157914 4.174994 4.306663 2.082487 14 H 4.095271 4.179770 4.690873 4.782535 2.082487 15 C 3.074969 3.412097 2.804976 4.074313 1.465677 16 H 3.483780 3.506923 3.171478 4.561881 2.087518 17 H 4.074388 4.457176 3.830743 5.017604 2.087518 18 H 2.885782 3.447119 2.288448 3.768365 2.168911 19 O 2.442869 2.684938 3.397793 2.678270 2.341418 20 H 2.611546 2.950951 3.613271 2.429193 3.188971 11 12 13 14 15 11 C 0.000000 12 H 1.088684 0.000000 13 H 1.101941 1.812399 0.000000 14 H 1.101941 1.812399 1.721340 0.000000 15 C 2.526178 2.639055 3.257114 3.257114 0.000000 16 H 2.755666 2.590640 3.284865 3.712271 1.101379 17 H 2.755666 2.590640 3.712271 3.284865 1.101379 18 H 3.478844 3.714785 4.120589 4.120589 1.087782 19 O 2.624807 3.712091 2.479733 2.479733 3.731715 20 H 3.595892 4.682795 3.389300 3.389300 4.485388 16 17 18 19 20 16 H 0.000000 17 H 1.737376 0.000000 18 H 1.796588 1.796588 0.000000 19 O 4.322935 4.322935 4.081806 0.000000 20 H 5.118131 5.118131 4.660116 0.971204 0.000000 Stoichiometry C6H13O(1+) Framework group CS[SG(C4H3O),X(C2H10)] Deg. of freedom 31 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086896 0.613093 0.000000 2 6 0 -0.898352 0.966704 1.284672 3 1 0 -0.314292 0.733757 2.177970 4 1 0 -1.087471 2.044100 1.256374 5 1 0 -1.858109 0.449301 1.328532 6 6 0 -0.898352 0.966704 -1.284672 7 1 0 -0.314292 0.733757 -2.177970 8 1 0 -1.858109 0.449301 -1.328532 9 1 0 -1.087471 2.044100 -1.256374 10 6 0 0.188218 -0.843394 -0.000000 11 6 0 1.572613 -1.301783 0.000000 12 1 0 1.681035 -2.385055 -0.000000 13 1 0 2.084530 -0.841932 -0.860670 14 1 0 2.084530 -0.841932 0.860670 15 6 0 -0.898352 -1.827048 -0.000000 16 1 0 -0.757394 -2.489277 -0.868688 17 1 0 -0.757394 -2.489277 0.868688 18 1 0 -1.904438 -1.413453 -0.000000 19 8 0 1.154220 1.289463 0.000000 20 1 0 0.981840 2.245247 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0729823 2.2984839 1.8964570 Standard basis: 6-31G(d) (6D, 7F) There are 86 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 86 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 337.0840183569 Hartrees. NAtoms= 20 NActive= 20 NUniq= 14 SFac= 2.04D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.086896 0.613093 0.000000 2 C 2 1.9255 1.100 -0.898352 0.966704 1.284672 3 H 3 1.4430 1.100 -0.314292 0.733757 2.177970 4 H 4 1.4430 1.100 -1.087471 2.044100 1.256374 5 H 5 1.4430 1.100 -1.858109 0.449301 1.328532 6 C 6 1.9255 1.100 -0.898352 0.966704 -1.284672 7 H 7 1.4430 1.100 -0.314292 0.733757 -2.177970 8 H 8 1.4430 1.100 -1.858109 0.449301 -1.328532 9 H 9 1.4430 1.100 -1.087471 2.044100 -1.256374 10 C 10 1.9255 1.100 0.188218 -0.843394 0.000000 11 C 11 1.9255 1.100 1.572613 -1.301783 0.000000 12 H 12 1.4430 1.100 1.681035 -2.385055 0.000000 13 H 13 1.4430 1.100 2.084530 -0.841932 -0.860670 14 H 14 1.4430 1.100 2.084530 -0.841932 0.860670 15 C 15 1.9255 1.100 -0.898352 -1.827048 -0.000000 16 H 16 1.4430 1.100 -0.757394 -2.489277 -0.868688 17 H 17 1.4430 1.100 -0.757394 -2.489277 0.868688 18 H 18 1.4430 1.100 -1.904438 -1.413453 -0.000000 19 O 19 1.7500 1.100 1.154220 1.289463 0.000000 20 H 20 1.4430 1.100 0.981840 2.245247 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.13D-03 NBF= 86 45 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 86 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513436/Gau-26661.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000113 Ang= 0.01 deg. Initial guess 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=56299570. 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= 5638923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 424. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 917 59. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 424. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 1353 562. Error on total polarization charges = 0.00602 SCF Done: E(RB3LYP) = -311.479010778 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0099 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000019662 0.000052976 0.000014065 2 6 0.000015511 -0.000003345 -0.000008222 3 1 -0.000001696 -0.000001097 0.000025211 4 1 -0.000007411 -0.000017860 -0.000001954 5 1 -0.000004174 -0.000027403 -0.000002277 6 6 0.000013193 -0.000003310 -0.000011590 7 1 -0.000024159 -0.000000764 -0.000007446 8 1 0.000000372 -0.000027470 0.000004332 9 1 -0.000000996 -0.000017955 0.000007371 10 6 -0.000023322 -0.000058048 0.000015449 11 6 0.000012633 -0.000010501 -0.000008797 12 1 0.000015850 0.000014154 -0.000010758 13 1 0.000004743 0.000032864 -0.000018337 14 1 0.000019133 0.000032650 0.000002583 15 6 -0.000023555 0.000047586 0.000016689 16 1 0.000017969 -0.000000247 -0.000019945 17 1 0.000025049 -0.000000352 -0.000009651 18 1 0.000020563 -0.000004271 -0.000014188 19 8 -0.000021138 0.000000189 0.000014542 20 1 -0.000018903 -0.000007797 0.000012923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058048 RMS 0.000019140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057564 RMS 0.000014070 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.16D-07 DEPred=-5.14D-07 R= 2.25D-01 Trust test= 2.25D-01 RLast= 1.17D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00230 0.00302 0.01005 0.01176 0.01222 Eigenvalues --- 0.01307 0.01515 0.05256 0.05320 0.05494 Eigenvalues --- 0.05641 0.05910 0.06162 0.06956 0.07124 Eigenvalues --- 0.07484 0.07768 0.08199 0.15848 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16206 Eigenvalues --- 0.16425 0.16450 0.17738 0.24975 0.26495 Eigenvalues --- 0.26796 0.27039 0.33004 0.33422 0.33525 Eigenvalues --- 0.33576 0.33840 0.34326 0.34398 0.34517 Eigenvalues --- 0.34544 0.34671 0.34805 0.34963 0.35132 Eigenvalues --- 0.36646 0.37739 0.43626 0.53098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.90043830D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87542 0.11520 0.00938 Iteration 1 RMS(Cart)= 0.00025979 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.27D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94815 0.00000 -0.00000 0.00002 0.00001 2.94816 R2 2.94815 0.00000 -0.00000 0.00002 0.00001 2.94816 R3 2.80103 0.00002 -0.00005 0.00011 0.00006 2.80109 R4 2.67104 -0.00002 0.00003 -0.00010 -0.00006 2.67097 R5 2.06437 0.00001 0.00001 0.00001 0.00002 2.06439 R6 2.06780 -0.00001 -0.00000 -0.00001 -0.00002 2.06778 R7 2.06211 0.00001 0.00000 0.00003 0.00003 2.06214 R8 2.06437 0.00001 0.00001 0.00001 0.00002 2.06439 R9 2.06211 0.00001 0.00000 0.00003 0.00003 2.06214 R10 2.06780 -0.00001 -0.00000 -0.00001 -0.00002 2.06778 R11 2.75581 0.00005 0.00001 0.00012 0.00013 2.75594 R12 2.76973 -0.00004 -0.00001 -0.00007 -0.00008 2.76965 R13 2.05732 0.00001 0.00000 0.00002 0.00002 2.05734 R14 2.08237 0.00002 0.00001 0.00005 0.00006 2.08243 R15 2.08237 0.00002 0.00001 0.00005 0.00006 2.08243 R16 2.08131 0.00001 0.00000 0.00002 0.00002 2.08133 R17 2.08131 0.00001 0.00000 0.00002 0.00002 2.08133 R18 2.05561 -0.00001 -0.00000 -0.00003 -0.00003 2.05558 R19 1.83531 -0.00000 0.00001 -0.00002 -0.00001 1.83530 A1 1.93496 0.00001 0.00005 -0.00007 -0.00003 1.93494 A2 1.89575 -0.00001 -0.00006 -0.00003 -0.00009 1.89566 A3 1.92650 -0.00000 0.00000 0.00002 0.00003 1.92653 A4 1.89575 -0.00001 -0.00006 -0.00003 -0.00009 1.89566 A5 1.92650 -0.00000 0.00000 0.00002 0.00003 1.92653 A6 1.88308 0.00002 0.00005 0.00010 0.00015 1.88323 A7 1.92511 0.00003 0.00004 0.00013 0.00017 1.92528 A8 1.86688 -0.00001 -0.00004 -0.00002 -0.00006 1.86682 A9 1.96394 -0.00002 -0.00000 -0.00007 -0.00008 1.96387 A10 1.90023 -0.00001 -0.00004 0.00003 -0.00001 1.90022 A11 1.91374 -0.00001 0.00001 -0.00004 -0.00003 1.91372 A12 1.89218 0.00001 0.00003 -0.00004 -0.00001 1.89218 A13 1.92511 0.00003 0.00004 0.00013 0.00017 1.92528 A14 1.96394 -0.00002 -0.00000 -0.00007 -0.00008 1.96387 A15 1.86688 -0.00001 -0.00004 -0.00002 -0.00006 1.86682 A16 1.91374 -0.00001 0.00001 -0.00004 -0.00003 1.91372 A17 1.90023 -0.00001 -0.00004 0.00003 -0.00001 1.90022 A18 1.89218 0.00001 0.00003 -0.00004 -0.00001 1.89218 A19 2.07723 0.00003 0.00001 0.00010 0.00011 2.07734 A20 2.11983 -0.00006 -0.00003 -0.00014 -0.00018 2.11966 A21 2.08612 0.00002 0.00002 0.00005 0.00007 2.08618 A22 1.99030 0.00000 0.00000 0.00004 0.00004 1.99034 A23 1.88582 0.00001 0.00001 0.00005 0.00006 1.88588 A24 1.88582 0.00001 0.00001 0.00005 0.00006 1.88588 A25 1.94870 -0.00001 -0.00000 -0.00003 -0.00004 1.94866 A26 1.94870 -0.00001 -0.00000 -0.00003 -0.00004 1.94866 A27 1.79269 -0.00001 -0.00001 -0.00008 -0.00009 1.79260 A28 1.88457 -0.00001 0.00000 -0.00004 -0.00003 1.88454 A29 1.88457 -0.00001 0.00000 -0.00004 -0.00003 1.88454 A30 2.01583 -0.00000 -0.00003 0.00004 0.00001 2.01585 A31 1.81747 0.00000 0.00006 -0.00008 -0.00002 1.81745 A32 1.92515 0.00001 -0.00002 0.00005 0.00003 1.92519 A33 1.92515 0.00001 -0.00002 0.00005 0.00003 1.92519 A34 1.89133 -0.00002 -0.00000 -0.00011 -0.00011 1.89122 D1 -3.12229 -0.00001 0.00025 -0.00007 0.00019 -3.12211 D2 -1.05827 -0.00000 0.00020 0.00004 0.00024 -1.05803 D3 1.01780 -0.00001 0.00021 -0.00007 0.00014 1.01794 D4 1.07921 0.00001 0.00033 0.00004 0.00036 1.07957 D5 -3.13995 0.00002 0.00027 0.00014 0.00041 -3.13954 D6 -1.06388 0.00001 0.00029 0.00003 0.00032 -1.06356 D7 -0.98202 -0.00000 0.00029 -0.00008 0.00022 -0.98180 D8 1.08201 0.00000 0.00024 0.00003 0.00027 1.08227 D9 -3.12511 -0.00001 0.00026 -0.00008 0.00018 -3.12493 D10 3.12229 0.00001 -0.00025 0.00007 -0.00019 3.12211 D11 -1.01780 0.00001 -0.00021 0.00007 -0.00014 -1.01794 D12 1.05827 0.00000 -0.00020 -0.00004 -0.00024 1.05803 D13 -1.07921 -0.00001 -0.00033 -0.00004 -0.00036 -1.07957 D14 1.06388 -0.00001 -0.00029 -0.00003 -0.00032 1.06356 D15 3.13995 -0.00002 -0.00027 -0.00014 -0.00041 3.13954 D16 0.98202 0.00000 -0.00029 0.00008 -0.00022 0.98180 D17 3.12511 0.00001 -0.00026 0.00008 -0.00018 3.12493 D18 -1.08201 -0.00000 -0.00024 -0.00003 -0.00027 -1.08227 D19 -2.08855 -0.00000 -0.00000 -0.00006 -0.00007 -2.08861 D20 1.05304 -0.00000 -0.00000 -0.00006 -0.00007 1.05298 D21 2.08855 0.00000 0.00000 0.00006 0.00007 2.08861 D22 -1.05304 0.00000 0.00000 0.00006 0.00007 -1.05298 D23 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -1.07261 -0.00000 -0.00003 0.00003 -0.00000 -1.07261 D26 1.07261 0.00000 0.00003 -0.00003 0.00000 1.07261 D27 -3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D28 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D29 -0.96399 0.00000 0.00000 0.00002 0.00002 -0.96397 D30 0.96399 -0.00000 -0.00000 -0.00002 -0.00002 0.96397 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 2.17760 0.00000 0.00000 0.00002 0.00002 2.17762 D33 -2.17760 -0.00000 -0.00000 -0.00002 -0.00002 -2.17762 D34 2.16389 0.00000 -0.00003 0.00006 0.00003 2.16392 D35 -2.16389 -0.00000 0.00003 -0.00006 -0.00003 -2.16392 D36 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D37 -0.97770 0.00000 -0.00003 0.00006 0.00003 -0.97767 D38 0.97770 -0.00000 0.00003 -0.00006 -0.00003 0.97767 D39 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000783 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-3.950077D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5601 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5601 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4822 -DE/DX = 0.0 ! ! R4 R(1,19) 1.4135 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0924 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0942 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0924 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0912 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0942 -DE/DX = 0.0 ! ! R11 R(10,11) 1.4583 -DE/DX = 0.0001 ! ! R12 R(10,15) 1.4657 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0887 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1019 -DE/DX = 0.0 ! ! R15 R(11,14) 1.1019 -DE/DX = 0.0 ! ! R16 R(15,16) 1.1014 -DE/DX = 0.0 ! ! R17 R(15,17) 1.1014 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0878 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9712 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8652 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.6183 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.3805 -DE/DX = 0.0 ! ! A4 A(6,1,10) 108.6183 -DE/DX = 0.0 ! ! A5 A(6,1,19) 110.3805 -DE/DX = 0.0 ! ! A6 A(10,1,19) 107.8926 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.3004 -DE/DX = 0.0 ! ! A8 A(1,2,4) 106.9641 -DE/DX = 0.0 ! ! A9 A(1,2,5) 112.5257 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.8754 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.6494 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.4142 -DE/DX = 0.0 ! ! A13 A(1,6,7) 110.3004 -DE/DX = 0.0 ! ! A14 A(1,6,8) 112.5257 -DE/DX = 0.0 ! ! A15 A(1,6,9) 106.9641 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.6494 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.8754 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.4142 -DE/DX = 0.0 ! ! A19 A(1,10,11) 119.0168 -DE/DX = 0.0 ! ! A20 A(1,10,15) 121.4575 -DE/DX = -0.0001 ! ! A21 A(11,10,15) 119.5257 -DE/DX = 0.0 ! ! A22 A(10,11,12) 114.0358 -DE/DX = 0.0 ! ! A23 A(10,11,13) 108.0496 -DE/DX = 0.0 ! ! A24 A(10,11,14) 108.0496 -DE/DX = 0.0 ! ! A25 A(12,11,13) 111.6521 -DE/DX = 0.0 ! ! A26 A(12,11,14) 111.6521 -DE/DX = 0.0 ! ! A27 A(13,11,14) 102.7134 -DE/DX = 0.0 ! ! A28 A(10,15,16) 107.9779 -DE/DX = 0.0 ! ! A29 A(10,15,17) 107.9779 -DE/DX = 0.0 ! ! A30 A(10,15,18) 115.4988 -DE/DX = 0.0 ! ! A31 A(16,15,17) 104.1335 -DE/DX = 0.0 ! ! A32 A(16,15,18) 110.3031 -DE/DX = 0.0 ! ! A33 A(17,15,18) 110.3031 -DE/DX = 0.0 ! ! A34 A(1,19,20) 108.3654 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -178.8941 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.6343 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 58.3157 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 61.8344 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -179.9058 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -60.9559 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) -56.2655 -DE/DX = 0.0 ! ! D8 D(19,1,2,4) 61.9943 -DE/DX = 0.0 ! ! D9 D(19,1,2,5) -179.0557 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 178.8941 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -58.3157 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 60.6343 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -61.8344 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 60.9559 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 179.9058 -DE/DX = 0.0 ! ! D16 D(19,1,6,7) 56.2655 -DE/DX = 0.0 ! ! D17 D(19,1,6,8) 179.0557 -DE/DX = 0.0 ! ! D18 D(19,1,6,9) -61.9943 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -119.665 -DE/DX = 0.0 ! ! D20 D(2,1,10,15) 60.335 -DE/DX = 0.0 ! ! D21 D(6,1,10,11) 119.665 -DE/DX = 0.0 ! ! D22 D(6,1,10,15) -60.335 -DE/DX = 0.0 ! ! D23 D(19,1,10,11) 0.0 -DE/DX = 0.0 ! ! D24 D(19,1,10,15) 180.0 -DE/DX = 0.0 ! ! D25 D(2,1,19,20) -61.456 -DE/DX = 0.0 ! ! D26 D(6,1,19,20) 61.456 -DE/DX = 0.0 ! ! D27 D(10,1,19,20) 180.0 -DE/DX = 0.0 ! ! D28 D(1,10,11,12) 180.0 -DE/DX = 0.0 ! ! D29 D(1,10,11,13) -55.2327 -DE/DX = 0.0 ! ! D30 D(1,10,11,14) 55.2327 -DE/DX = 0.0 ! ! D31 D(15,10,11,12) 0.0 -DE/DX = 0.0 ! ! D32 D(15,10,11,13) 124.7673 -DE/DX = 0.0 ! ! D33 D(15,10,11,14) -124.7673 -DE/DX = 0.0 ! ! D34 D(1,10,15,16) 123.982 -DE/DX = 0.0 ! ! D35 D(1,10,15,17) -123.982 -DE/DX = 0.0 ! ! D36 D(1,10,15,18) 0.0 -DE/DX = 0.0 ! ! D37 D(11,10,15,16) -56.018 -DE/DX = 0.0 ! ! D38 D(11,10,15,17) 56.018 -DE/DX = 0.0 ! ! D39 D(11,10,15,18) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000471 0.000642 -0.000317 2 6 0 -0.000677 0.000836 1.559774 3 1 0 1.023597 0.005281 1.939532 4 1 0 -0.500408 0.920614 1.878560 5 1 0 -0.543224 -0.848806 1.977524 6 6 0 -1.456738 0.022453 -0.557051 7 1 0 -1.444938 0.041930 -1.649230 8 1 0 -2.048996 -0.826451 -0.211571 9 1 0 -1.924395 0.941755 -0.191636 10 6 0 0.669164 -1.234899 -0.472896 11 6 0 1.867497 -1.120136 -1.295999 12 1 0 2.291618 -2.076406 -1.597498 13 1 0 1.624409 -0.490446 -2.167018 14 1 0 2.599902 -0.504929 -0.748845 15 6 0 0.152257 -2.563077 -0.130905 16 1 0 -0.023914 -3.111380 -1.069714 17 1 0 0.960666 -3.125998 0.361671 18 1 0 -0.743986 -2.572320 0.485483 19 8 0 0.731912 1.105600 -0.492156 20 1 0 0.299308 1.919557 -0.186276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560091 0.000000 3 H 2.193131 1.092416 0.000000 4 H 2.151141 1.094234 1.778804 0.000000 5 H 2.220140 1.091221 1.784891 1.772703 0.000000 6 C 1.560091 2.569344 3.519273 2.766489 2.831550 7 H 2.193131 3.519273 4.355941 3.756264 3.841854 8 H 2.220140 2.831550 3.841854 3.133529 2.657064 9 H 2.151141 2.766489 3.756264 2.512747 3.133529 10 C 1.482242 2.471330 2.735595 3.397569 2.761071 11 C 2.533914 3.591948 3.528086 4.455273 4.074451 12 H 3.480585 4.420171 4.295565 5.372198 4.724840 13 H 2.751897 4.095271 4.179770 4.782535 4.690873 14 H 2.751897 3.514047 3.157914 4.306663 4.174994 15 C 2.571526 3.074969 3.412097 4.074313 2.804976 16 H 3.290728 4.074388 4.457176 5.017604 3.830743 17 H 3.290728 3.483780 3.506923 4.561881 3.171478 18 H 2.722195 2.885782 3.447119 3.768365 2.288448 19 O 1.413451 2.442869 2.684938 2.678270 3.397793 20 H 1.950928 2.611546 2.950951 2.429193 3.613271 6 7 8 9 10 6 C 0.000000 7 H 1.092416 0.000000 8 H 1.091221 1.784891 0.000000 9 H 1.094234 1.778804 1.772703 0.000000 10 C 2.471330 2.735595 2.761071 3.397569 0.000000 11 C 3.591948 3.528086 4.074451 4.455273 1.458311 12 H 4.420171 4.295565 4.724840 5.372198 2.145978 13 H 3.514047 3.157914 4.174994 4.306663 2.082487 14 H 4.095271 4.179770 4.690873 4.782535 2.082487 15 C 3.074969 3.412097 2.804976 4.074313 1.465677 16 H 3.483780 3.506923 3.171478 4.561881 2.087518 17 H 4.074388 4.457176 3.830743 5.017604 2.087518 18 H 2.885782 3.447119 2.288448 3.768365 2.168911 19 O 2.442869 2.684938 3.397793 2.678270 2.341418 20 H 2.611546 2.950951 3.613271 2.429193 3.188971 11 12 13 14 15 11 C 0.000000 12 H 1.088684 0.000000 13 H 1.101941 1.812399 0.000000 14 H 1.101941 1.812399 1.721340 0.000000 15 C 2.526178 2.639055 3.257114 3.257114 0.000000 16 H 2.755666 2.590640 3.284865 3.712271 1.101379 17 H 2.755666 2.590640 3.712271 3.284865 1.101379 18 H 3.478844 3.714785 4.120589 4.120589 1.087782 19 O 2.624807 3.712091 2.479733 2.479733 3.731715 20 H 3.595892 4.682795 3.389300 3.389300 4.485388 16 17 18 19 20 16 H 0.000000 17 H 1.737376 0.000000 18 H 1.796588 1.796588 0.000000 19 O 4.322935 4.322935 4.081806 0.000000 20 H 5.118131 5.118131 4.660116 0.971204 0.000000 Stoichiometry C6H13O(1+) Framework group CS[SG(C4H3O),X(C2H10)] Deg. of freedom 31 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086896 0.613093 0.000000 2 6 0 -0.898352 0.966704 1.284672 3 1 0 -0.314292 0.733757 2.177970 4 1 0 -1.087471 2.044100 1.256374 5 1 0 -1.858109 0.449301 1.328532 6 6 0 -0.898352 0.966704 -1.284672 7 1 0 -0.314292 0.733757 -2.177970 8 1 0 -1.858109 0.449301 -1.328532 9 1 0 -1.087471 2.044100 -1.256374 10 6 0 0.188218 -0.843394 -0.000000 11 6 0 1.572613 -1.301783 -0.000000 12 1 0 1.681035 -2.385055 -0.000000 13 1 0 2.084530 -0.841932 -0.860670 14 1 0 2.084530 -0.841932 0.860670 15 6 0 -0.898352 -1.827048 -0.000000 16 1 0 -0.757394 -2.489277 -0.868688 17 1 0 -0.757394 -2.489277 0.868688 18 1 0 -1.904438 -1.413453 0.000000 19 8 0 1.154220 1.289463 0.000000 20 1 0 0.981840 2.245247 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0729823 2.2984839 1.8964570 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18295 -10.33880 -10.30325 -10.23572 -10.23080 Alpha occ. eigenvalues -- -10.21447 -10.21447 -1.06668 -0.89249 -0.79974 Alpha occ. eigenvalues -- -0.75941 -0.72508 -0.67628 -0.58006 -0.53319 Alpha occ. eigenvalues -- -0.52355 -0.49979 -0.46749 -0.45923 -0.44684 Alpha occ. eigenvalues -- -0.44069 -0.43338 -0.42615 -0.41757 -0.39426 Alpha occ. eigenvalues -- -0.39118 -0.36186 -0.30993 Alpha virt. eigenvalues -- -0.14947 0.04593 0.08423 0.09915 0.11252 Alpha virt. eigenvalues -- 0.11519 0.11714 0.13309 0.14171 0.15631 Alpha virt. eigenvalues -- 0.15825 0.16355 0.17502 0.18483 0.18522 Alpha virt. eigenvalues -- 0.19239 0.22455 0.23043 0.27432 0.29840 Alpha virt. eigenvalues -- 0.45766 0.47534 0.48623 0.50442 0.52708 Alpha virt. eigenvalues -- 0.53446 0.55409 0.56663 0.60618 0.63468 Alpha virt. eigenvalues -- 0.65168 0.67417 0.68108 0.69810 0.71043 Alpha virt. eigenvalues -- 0.76288 0.77458 0.79060 0.81446 0.81953 Alpha virt. eigenvalues -- 0.84012 0.86370 0.86728 0.88056 0.88625 Alpha virt. eigenvalues -- 0.89523 0.90924 0.91315 0.92634 0.95099 Alpha virt. eigenvalues -- 0.97179 0.98484 1.02994 1.04082 1.12334 Alpha virt. eigenvalues -- 1.20757 1.26185 1.30285 1.33254 1.41390 Alpha virt. eigenvalues -- 1.45296 1.55249 1.58178 1.63490 1.65883 Alpha virt. eigenvalues -- 1.68537 1.77627 1.78193 1.82729 1.83485 Alpha virt. eigenvalues -- 1.84345 1.88778 1.89604 1.93032 2.02911 Alpha virt. eigenvalues -- 2.08565 2.09005 2.10022 2.13256 2.17787 Alpha virt. eigenvalues -- 2.21438 2.21855 2.22797 2.25626 2.26960 Alpha virt. eigenvalues -- 2.27853 2.30937 2.35672 2.40527 2.48489 Alpha virt. eigenvalues -- 2.56251 2.58389 2.67575 2.72794 2.83335 Alpha virt. eigenvalues -- 2.92554 3.89413 4.08703 4.18979 4.23085 Alpha virt. eigenvalues -- 4.26606 4.41240 4.59403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.714536 0.356415 -0.025076 -0.024160 -0.021909 0.356415 2 C 0.356415 5.192693 0.369103 0.369829 0.349971 -0.050758 3 H -0.025076 0.369103 0.506243 -0.024845 -0.022960 0.004818 4 H -0.024160 0.369829 -0.024845 0.498810 -0.022162 -0.008180 5 H -0.021909 0.349971 -0.022960 -0.022162 0.520831 -0.000210 6 C 0.356415 -0.050758 0.004818 -0.008180 -0.000210 5.192693 7 H -0.025076 0.004818 -0.000141 -0.000001 -0.000101 0.369103 8 H -0.021909 -0.000210 -0.000101 0.000183 -0.000240 0.349971 9 H -0.024160 -0.008180 -0.000001 0.004599 0.000183 0.369829 10 C 0.375019 -0.058559 -0.008195 0.005385 -0.004347 -0.058559 11 C -0.048565 0.002261 0.000433 -0.000140 -0.000032 0.002261 12 H 0.004572 -0.000101 -0.000015 0.000003 -0.000007 -0.000101 13 H -0.004730 0.000704 -0.000040 -0.000007 -0.000022 -0.001031 14 H -0.004730 -0.001031 0.000860 -0.000008 0.000035 0.000704 15 C -0.045880 -0.006199 0.000011 0.000055 0.002799 -0.006199 16 H 0.001642 0.000542 -0.000026 -0.000007 -0.000003 -0.000920 17 H 0.001642 -0.000920 0.000188 0.000019 0.000081 0.000542 18 H -0.003125 0.000040 0.000015 -0.000094 0.002663 0.000040 19 O 0.249571 -0.049899 0.000931 -0.001996 0.003408 -0.049899 20 H -0.020213 -0.003950 -0.000363 0.003443 -0.000036 -0.003950 7 8 9 10 11 12 1 C -0.025076 -0.021909 -0.024160 0.375019 -0.048565 0.004572 2 C 0.004818 -0.000210 -0.008180 -0.058559 0.002261 -0.000101 3 H -0.000141 -0.000101 -0.000001 -0.008195 0.000433 -0.000015 4 H -0.000001 0.000183 0.004599 0.005385 -0.000140 0.000003 5 H -0.000101 -0.000240 0.000183 -0.004347 -0.000032 -0.000007 6 C 0.369103 0.349971 0.369829 -0.058559 0.002261 -0.000101 7 H 0.506243 -0.022960 -0.024845 -0.008195 0.000433 -0.000015 8 H -0.022960 0.520831 -0.022162 -0.004347 -0.000032 -0.000007 9 H -0.024845 -0.022162 0.498810 0.005385 -0.000140 0.000003 10 C -0.008195 -0.004347 0.005385 4.848515 0.393360 -0.030630 11 C 0.000433 -0.000032 -0.000140 0.393360 5.177983 0.371067 12 H -0.000015 -0.000007 0.000003 -0.030630 0.371067 0.472324 13 H 0.000860 0.000035 -0.000008 -0.019353 0.346706 -0.019456 14 H -0.000040 -0.000022 -0.000007 -0.019353 0.346706 -0.019456 15 C 0.000011 0.002799 0.000055 0.394085 -0.057084 -0.004540 16 H 0.000188 0.000081 0.000019 -0.018219 -0.004203 0.001305 17 H -0.000026 -0.000003 -0.000007 -0.018219 -0.004203 0.001305 18 H 0.000015 0.002663 -0.000094 -0.033050 0.004569 0.000096 19 O 0.000931 0.003408 -0.001996 -0.067626 -0.007035 0.000607 20 H -0.000363 -0.000036 0.003443 0.008402 0.000101 -0.000009 13 14 15 16 17 18 1 C -0.004730 -0.004730 -0.045880 0.001642 0.001642 -0.003125 2 C 0.000704 -0.001031 -0.006199 0.000542 -0.000920 0.000040 3 H -0.000040 0.000860 0.000011 -0.000026 0.000188 0.000015 4 H -0.000007 -0.000008 0.000055 -0.000007 0.000019 -0.000094 5 H -0.000022 0.000035 0.002799 -0.000003 0.000081 0.002663 6 C -0.001031 0.000704 -0.006199 -0.000920 0.000542 0.000040 7 H 0.000860 -0.000040 0.000011 0.000188 -0.000026 0.000015 8 H 0.000035 -0.000022 0.002799 0.000081 -0.000003 0.002663 9 H -0.000008 -0.000007 0.000055 0.000019 -0.000007 -0.000094 10 C -0.019353 -0.019353 0.394085 -0.018219 -0.018219 -0.033050 11 C 0.346706 0.346706 -0.057084 -0.004203 -0.004203 0.004569 12 H -0.019456 -0.019456 -0.004540 0.001305 0.001305 0.000096 13 H 0.443688 -0.016321 0.002244 -0.000459 0.000209 -0.000136 14 H -0.016321 0.443688 0.002244 0.000209 -0.000459 -0.000136 15 C 0.002244 0.002244 5.184627 0.350459 0.350459 0.374406 16 H -0.000459 0.000209 0.350459 0.441846 -0.015724 -0.019650 17 H 0.000209 -0.000459 0.350459 -0.015724 0.441846 -0.019650 18 H -0.000136 -0.000136 0.374406 -0.019650 -0.019650 0.465774 19 O 0.006499 0.006499 0.002863 -0.000034 -0.000034 0.000052 20 H -0.000112 -0.000112 -0.000169 0.000003 0.000003 -0.000005 19 20 1 C 0.249571 -0.020213 2 C -0.049899 -0.003950 3 H 0.000931 -0.000363 4 H -0.001996 0.003443 5 H 0.003408 -0.000036 6 C -0.049899 -0.003950 7 H 0.000931 -0.000363 8 H 0.003408 -0.000036 9 H -0.001996 0.003443 10 C -0.067626 0.008402 11 C -0.007035 0.000101 12 H 0.000607 -0.000009 13 H 0.006499 -0.000112 14 H 0.006499 -0.000112 15 C 0.002863 -0.000169 16 H -0.000034 0.000003 17 H -0.000034 0.000003 18 H 0.000052 -0.000005 19 O 8.300724 0.244145 20 H 0.244145 0.329278 Mulliken charges: 1 1 C 0.209720 2 C -0.466570 3 H 0.199163 4 H 0.199274 5 H 0.192060 6 C -0.466570 7 H 0.199163 8 H 0.192060 9 H 0.199274 10 C 0.318503 11 C -0.524445 12 H 0.223053 13 H 0.260732 14 H 0.260732 15 C -0.547044 16 H 0.262951 17 H 0.262951 18 H 0.225610 19 O -0.641116 20 H 0.440498 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.209720 2 C 0.123927 6 C 0.123927 10 C 0.318503 11 C 0.220072 15 C 0.204469 19 O -0.200618 Electronic spatial extent (au): = 802.5247 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9091 Y= -2.1665 Z= -0.0000 Tot= 2.3495 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1796 YY= -25.5710 ZZ= -38.8179 XY= -1.6308 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3234 YY= 8.2851 ZZ= -4.9617 XY= -1.6308 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7985 YYY= 4.7403 ZZZ= -0.0000 XYY= 2.7174 XXY= -6.0725 XXZ= 0.0000 XZZ= 1.3726 YZZ= 0.2421 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.7850 YYYY= -355.8427 ZZZZ= -207.5454 XXXY= 16.6705 XXXZ= -0.0000 YYYX= 35.9100 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -118.7253 XXZZ= -87.3756 YYZZ= -106.5820 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 6.3068 N-N= 3.370840183569D+02 E-N=-1.385687859310D+03 KE= 3.084120036120D+02 Symmetry A' KE= 2.586080257205D+02 Symmetry A" KE= 4.980397789151D+01 B after Tr= -0.000585 -0.000269 0.000400 Rot= 1.000000 -0.000078 0.000001 -0.000113 Ang= -0.02 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,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,6,B8,1,A7,2,D6,0 C,1,B9,2,A8,3,D7,0 C,10,B10,1,A9,2,D8,0 H,11,B11,10,A10,1,D9,0 H,11,B12,10,A11,1,D10,0 H,11,B13,10,A12,1,D11,0 C,10,B14,1,A13,2,D12,0 H,15,B15,10,A14,1,D13,0 H,15,B16,10,A15,1,D14,0 H,15,B17,10,A16,1,D15,0 O,1,B18,2,A17,3,D16,0 H,19,B19,1,A18,2,D17,0 Variables: B1=1.56009141 B2=1.09241614 B3=1.0942338 B4=1.09122112 B5=1.56009141 B6=1.09241614 B7=1.09122112 B8=1.0942338 B9=1.48224212 B10=1.45831107 B11=1.08868434 B12=1.10194116 B13=1.10194116 B14=1.4656772 B15=1.10137921 B16=1.10137921 B17=1.08778175 B18=1.41345122 B19=0.97120371 A1=110.30039559 A2=106.96412278 A3=112.52567203 A4=110.86522566 A5=110.30039559 A6=112.52567203 A7=106.96412278 A8=108.61832975 A9=119.0167951 A10=114.03584283 A11=108.04955448 A12=108.04955448 A13=121.45752136 A14=107.97790071 A15=107.97790071 A16=115.4987511 A17=110.38054709 A18=108.36538048 D1=118.25979524 D2=-122.79026832 D3=-178.89405676 D4=178.89405676 D5=-58.31567492 D6=60.63426153 D7=61.83435627 D8=-119.66500554 D9=180. D10=-55.23268322 D11=55.23268322 D12=60.33499446 D13=123.98197937 D14=-123.98197937 D15=0. D16=-56.26546599 D17=-61.4559718 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C6H13O1(1+)\BESSELMAN\01-Aug -2020\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Conn ectivity\\C6H13O(+1) pinacol rearrangement cation 1 Cs\\1,1\C,0.000470 6073,0.0006418595,-0.0003171532\C,-0.0006768654,0.00083576,1.559773826 4\H,1.0235970447,0.0052807611,1.9395319281\H,-0.5004079805,0.920613971 1,1.8785597315\H,-0.543223509,-0.8488059968,1.9775244071\C,-1.45673797 84,0.0224531007,-0.557051045\H,-1.4449380099,0.0419297469,-1.649229802 2\H,-2.0489957165,-0.8264506228,-0.2115705636\H,-1.9243954065,0.941755 1313,-0.1916363425\C,0.6691636927,-1.2348986265,-0.4728962084\C,1.8674 96663,-1.1201357646,-1.2959993353\H,2.2916182755,-2.0764062526,-1.5974 975936\H,1.6244091076,-0.490446482,-2.1670183752\H,2.599901749,-0.5049 290862,-0.7488450124\C,0.1522568343,-2.5630773468,-0.1309046277\H,-0.0 239143052,-3.1113804317,-1.0697143066\H,0.9606662252,-3.1259979587,0.3 616710495\H,-0.7439855669,-2.5723195224,0.4854826486\O,0.7319122967,1. 1055995846,-0.4921564012\H,0.2993075049,1.9195572579,-0.1862762957\\Ve rsion=ES64L-G16RevC.01\State=1-A'\HF=-311.4790108\RMSD=2.406e-09\RMSF= 1.914e-05\Dipole=-0.0034652,-0.9243205,-0.0070558\Quadrupole=-1.421795 6,3.9922349,-2.5704394,-3.2045691,-1.5921803,2.2827088\PG=CS [SG(C4H3O 1),X(C2H10)]\\@ The archive entry for this job was punched. IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 7 minutes 29.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 39.4 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 1 11:28:21 2020. 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-13362/513436/Gau-26661.chk" -------------------------------------------- C6H13O(+1) pinacol rearrangement cation 1 Cs -------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0004706073,0.0006418595,-0.0003171532 C,0,-0.0006768654,0.00083576,1.5597738264 H,0,1.0235970447,0.0052807611,1.9395319281 H,0,-0.5004079805,0.9206139711,1.8785597315 H,0,-0.543223509,-0.8488059968,1.9775244071 C,0,-1.4567379784,0.0224531007,-0.557051045 H,0,-1.4449380099,0.0419297469,-1.6492298022 H,0,-2.0489957165,-0.8264506228,-0.2115705636 H,0,-1.9243954065,0.9417551313,-0.1916363425 C,0,0.6691636927,-1.2348986265,-0.4728962084 C,0,1.867496663,-1.1201357646,-1.2959993353 H,0,2.2916182755,-2.0764062526,-1.5974975936 H,0,1.6244091076,-0.490446482,-2.1670183752 H,0,2.599901749,-0.5049290862,-0.7488450124 C,0,0.1522568343,-2.5630773468,-0.1309046277 H,0,-0.0239143052,-3.1113804317,-1.0697143066 H,0,0.9606662252,-3.1259979587,0.3616710495 H,0,-0.7439855669,-2.5723195224,0.4854826486 O,0,0.7319122967,1.1055995846,-0.4921564012 H,0,0.2993075049,1.9195572579,-0.1862762957 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5601 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5601 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4822 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.4135 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0924 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0942 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0912 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0924 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0912 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0942 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.4583 calculate D2E/DX2 analytically ! ! R12 R(10,15) 1.4657 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0887 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1019 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.1019 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.1014 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.1014 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0878 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9712 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.8652 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 108.6183 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.3805 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 108.6183 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 110.3805 calculate D2E/DX2 analytically ! ! A6 A(10,1,19) 107.8926 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.3004 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 106.9641 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 112.5257 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.8754 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 109.6494 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.4142 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 110.3004 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 112.5257 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 106.9641 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.6494 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.8754 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.4142 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 119.0168 calculate D2E/DX2 analytically ! ! A20 A(1,10,15) 121.4575 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 119.5257 calculate D2E/DX2 analytically ! ! A22 A(10,11,12) 114.0358 calculate D2E/DX2 analytically ! ! A23 A(10,11,13) 108.0496 calculate D2E/DX2 analytically ! ! A24 A(10,11,14) 108.0496 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 111.6521 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 111.6521 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 102.7134 calculate D2E/DX2 analytically ! ! A28 A(10,15,16) 107.9779 calculate D2E/DX2 analytically ! ! A29 A(10,15,17) 107.9779 calculate D2E/DX2 analytically ! ! A30 A(10,15,18) 115.4988 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 104.1335 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 110.3031 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 110.3031 calculate D2E/DX2 analytically ! ! A34 A(1,19,20) 108.3654 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -178.8941 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.6343 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 58.3157 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 61.8344 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) -179.9058 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -60.9559 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) -56.2655 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,4) 61.9943 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,5) -179.0557 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 178.8941 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -58.3157 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) 60.6343 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) -61.8344 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 60.9559 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) 179.9058 calculate D2E/DX2 analytically ! ! D16 D(19,1,6,7) 56.2655 calculate D2E/DX2 analytically ! ! D17 D(19,1,6,8) 179.0557 calculate D2E/DX2 analytically ! ! D18 D(19,1,6,9) -61.9943 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) -119.665 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,15) 60.335 calculate D2E/DX2 analytically ! ! D21 D(6,1,10,11) 119.665 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,15) -60.335 calculate D2E/DX2 analytically ! ! D23 D(19,1,10,11) 0.0 calculate D2E/DX2 analytically ! ! D24 D(19,1,10,15) 180.0 calculate D2E/DX2 analytically ! ! D25 D(2,1,19,20) -61.456 calculate D2E/DX2 analytically ! ! D26 D(6,1,19,20) 61.456 calculate D2E/DX2 analytically ! ! D27 D(10,1,19,20) 180.0 calculate D2E/DX2 analytically ! ! D28 D(1,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D29 D(1,10,11,13) -55.2327 calculate D2E/DX2 analytically ! ! D30 D(1,10,11,14) 55.2327 calculate D2E/DX2 analytically ! ! D31 D(15,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D32 D(15,10,11,13) 124.7673 calculate D2E/DX2 analytically ! ! D33 D(15,10,11,14) -124.7673 calculate D2E/DX2 analytically ! ! D34 D(1,10,15,16) 123.982 calculate D2E/DX2 analytically ! ! D35 D(1,10,15,17) -123.982 calculate D2E/DX2 analytically ! ! D36 D(1,10,15,18) 0.0 calculate D2E/DX2 analytically ! ! D37 D(11,10,15,16) -56.018 calculate D2E/DX2 analytically ! ! D38 D(11,10,15,17) 56.018 calculate D2E/DX2 analytically ! ! D39 D(11,10,15,18) 180.0 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 0.000471 0.000642 -0.000317 2 6 0 -0.000677 0.000836 1.559774 3 1 0 1.023597 0.005281 1.939532 4 1 0 -0.500408 0.920614 1.878560 5 1 0 -0.543224 -0.848806 1.977524 6 6 0 -1.456738 0.022453 -0.557051 7 1 0 -1.444938 0.041930 -1.649230 8 1 0 -2.048996 -0.826451 -0.211571 9 1 0 -1.924395 0.941755 -0.191636 10 6 0 0.669164 -1.234899 -0.472896 11 6 0 1.867497 -1.120136 -1.295999 12 1 0 2.291618 -2.076406 -1.597498 13 1 0 1.624409 -0.490446 -2.167018 14 1 0 2.599902 -0.504929 -0.748845 15 6 0 0.152257 -2.563077 -0.130905 16 1 0 -0.023914 -3.111380 -1.069714 17 1 0 0.960666 -3.125998 0.361671 18 1 0 -0.743986 -2.572320 0.485483 19 8 0 0.731912 1.105600 -0.492156 20 1 0 0.299308 1.919557 -0.186276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560091 0.000000 3 H 2.193131 1.092416 0.000000 4 H 2.151141 1.094234 1.778804 0.000000 5 H 2.220140 1.091221 1.784891 1.772703 0.000000 6 C 1.560091 2.569344 3.519273 2.766489 2.831550 7 H 2.193131 3.519273 4.355941 3.756264 3.841854 8 H 2.220140 2.831550 3.841854 3.133529 2.657064 9 H 2.151141 2.766489 3.756264 2.512747 3.133529 10 C 1.482242 2.471330 2.735595 3.397569 2.761071 11 C 2.533914 3.591948 3.528086 4.455273 4.074451 12 H 3.480585 4.420171 4.295565 5.372198 4.724840 13 H 2.751897 4.095271 4.179770 4.782535 4.690873 14 H 2.751897 3.514047 3.157914 4.306663 4.174994 15 C 2.571526 3.074969 3.412097 4.074313 2.804976 16 H 3.290728 4.074388 4.457176 5.017604 3.830743 17 H 3.290728 3.483780 3.506923 4.561881 3.171478 18 H 2.722195 2.885782 3.447119 3.768365 2.288448 19 O 1.413451 2.442869 2.684938 2.678270 3.397793 20 H 1.950928 2.611546 2.950951 2.429193 3.613271 6 7 8 9 10 6 C 0.000000 7 H 1.092416 0.000000 8 H 1.091221 1.784891 0.000000 9 H 1.094234 1.778804 1.772703 0.000000 10 C 2.471330 2.735595 2.761071 3.397569 0.000000 11 C 3.591948 3.528086 4.074451 4.455273 1.458311 12 H 4.420171 4.295565 4.724840 5.372198 2.145978 13 H 3.514047 3.157914 4.174994 4.306663 2.082487 14 H 4.095271 4.179770 4.690873 4.782535 2.082487 15 C 3.074969 3.412097 2.804976 4.074313 1.465677 16 H 3.483780 3.506923 3.171478 4.561881 2.087518 17 H 4.074388 4.457176 3.830743 5.017604 2.087518 18 H 2.885782 3.447119 2.288448 3.768365 2.168911 19 O 2.442869 2.684938 3.397793 2.678270 2.341418 20 H 2.611546 2.950951 3.613271 2.429193 3.188971 11 12 13 14 15 11 C 0.000000 12 H 1.088684 0.000000 13 H 1.101941 1.812399 0.000000 14 H 1.101941 1.812399 1.721340 0.000000 15 C 2.526178 2.639055 3.257114 3.257114 0.000000 16 H 2.755666 2.590640 3.284865 3.712271 1.101379 17 H 2.755666 2.590640 3.712271 3.284865 1.101379 18 H 3.478844 3.714785 4.120589 4.120589 1.087782 19 O 2.624807 3.712091 2.479733 2.479733 3.731715 20 H 3.595892 4.682795 3.389300 3.389300 4.485388 16 17 18 19 20 16 H 0.000000 17 H 1.737376 0.000000 18 H 1.796588 1.796588 0.000000 19 O 4.322935 4.322935 4.081806 0.000000 20 H 5.118131 5.118131 4.660116 0.971204 0.000000 Stoichiometry C6H13O(1+) Framework group CS[SG(C4H3O),X(C2H10)] Deg. of freedom 31 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086896 0.613093 -0.000000 2 6 0 -0.898352 0.966704 1.284672 3 1 0 -0.314292 0.733757 2.177970 4 1 0 -1.087471 2.044100 1.256374 5 1 0 -1.858109 0.449301 1.328532 6 6 0 -0.898352 0.966704 -1.284672 7 1 0 -0.314292 0.733757 -2.177970 8 1 0 -1.858109 0.449301 -1.328532 9 1 0 -1.087471 2.044100 -1.256374 10 6 0 0.188218 -0.843394 -0.000000 11 6 0 1.572613 -1.301783 -0.000000 12 1 0 1.681035 -2.385055 -0.000000 13 1 0 2.084530 -0.841932 -0.860670 14 1 0 2.084530 -0.841932 0.860670 15 6 0 -0.898352 -1.827048 0.000000 16 1 0 -0.757394 -2.489277 -0.868688 17 1 0 -0.757394 -2.489277 0.868688 18 1 0 -1.904438 -1.413453 0.000000 19 8 0 1.154220 1.289463 -0.000000 20 1 0 0.981840 2.245247 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0729823 2.2984839 1.8964570 Standard basis: 6-31G(d) (6D, 7F) There are 86 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 86 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 337.0840183569 Hartrees. NAtoms= 20 NActive= 20 NUniq= 14 SFac= 2.04D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.086896 0.613093 -0.000000 2 C 2 1.9255 1.100 -0.898352 0.966704 1.284672 3 H 3 1.4430 1.100 -0.314292 0.733757 2.177970 4 H 4 1.4430 1.100 -1.087471 2.044100 1.256374 5 H 5 1.4430 1.100 -1.858109 0.449301 1.328532 6 C 6 1.9255 1.100 -0.898352 0.966704 -1.284672 7 H 7 1.4430 1.100 -0.314292 0.733757 -2.177970 8 H 8 1.4430 1.100 -1.858109 0.449301 -1.328532 9 H 9 1.4430 1.100 -1.087471 2.044100 -1.256374 10 C 10 1.9255 1.100 0.188218 -0.843394 0.000000 11 C 11 1.9255 1.100 1.572613 -1.301783 0.000000 12 H 12 1.4430 1.100 1.681035 -2.385055 0.000000 13 H 13 1.4430 1.100 2.084530 -0.841932 -0.860670 14 H 14 1.4430 1.100 2.084530 -0.841932 0.860670 15 C 15 1.9255 1.100 -0.898352 -1.827048 0.000000 16 H 16 1.4430 1.100 -0.757394 -2.489277 -0.868688 17 H 17 1.4430 1.100 -0.757394 -2.489277 0.868688 18 H 18 1.4430 1.100 -1.904438 -1.413453 0.000000 19 O 19 1.7500 1.100 1.154220 1.289463 -0.000000 20 H 20 1.4430 1.100 0.981840 2.245247 -0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 131 RedAO= T EigKep= 2.13D-03 NBF= 86 45 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 86 45 Initial guess from the checkpoint file: "/scratch/webmo-13362/513436/Gau-26661.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=56299570. 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= 5638923. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 424. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 917 59. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 424. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1353 562. Error on total polarization charges = 0.00602 SCF Done: E(RB3LYP) = -311.479010778 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 131 NBasis= 131 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 131 NOA= 28 NOB= 28 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=56307786. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. 45 vectors produced by pass 0 Test12= 6.41D-15 2.22D-09 XBig12= 6.58D+01 4.37D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.41D-15 2.22D-09 XBig12= 2.50D+00 3.38D-01. 45 vectors produced by pass 2 Test12= 6.41D-15 2.22D-09 XBig12= 4.69D-02 4.99D-02. 45 vectors produced by pass 3 Test12= 6.41D-15 2.22D-09 XBig12= 1.54D-04 1.30D-03. 45 vectors produced by pass 4 Test12= 6.41D-15 2.22D-09 XBig12= 1.59D-07 5.57D-05. 24 vectors produced by pass 5 Test12= 6.41D-15 2.22D-09 XBig12= 1.18D-10 1.40D-06. 3 vectors produced by pass 6 Test12= 6.41D-15 2.22D-09 XBig12= 7.92D-14 4.46D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 252 with 45 vectors. Isotropic polarizability for W= 0.000000 86.05 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18295 -10.33880 -10.30325 -10.23572 -10.23080 Alpha occ. eigenvalues -- -10.21447 -10.21447 -1.06668 -0.89249 -0.79974 Alpha occ. eigenvalues -- -0.75941 -0.72508 -0.67628 -0.58006 -0.53319 Alpha occ. eigenvalues -- -0.52355 -0.49979 -0.46749 -0.45923 -0.44684 Alpha occ. eigenvalues -- -0.44069 -0.43338 -0.42615 -0.41757 -0.39426 Alpha occ. eigenvalues -- -0.39118 -0.36186 -0.30993 Alpha virt. eigenvalues -- -0.14947 0.04593 0.08423 0.09915 0.11252 Alpha virt. eigenvalues -- 0.11519 0.11714 0.13309 0.14171 0.15631 Alpha virt. eigenvalues -- 0.15825 0.16355 0.17502 0.18483 0.18522 Alpha virt. eigenvalues -- 0.19239 0.22455 0.23043 0.27432 0.29840 Alpha virt. eigenvalues -- 0.45766 0.47534 0.48623 0.50442 0.52708 Alpha virt. eigenvalues -- 0.53446 0.55409 0.56663 0.60618 0.63468 Alpha virt. eigenvalues -- 0.65168 0.67417 0.68108 0.69810 0.71043 Alpha virt. eigenvalues -- 0.76288 0.77458 0.79060 0.81446 0.81953 Alpha virt. eigenvalues -- 0.84012 0.86370 0.86728 0.88056 0.88625 Alpha virt. eigenvalues -- 0.89523 0.90924 0.91315 0.92634 0.95099 Alpha virt. eigenvalues -- 0.97179 0.98484 1.02994 1.04082 1.12334 Alpha virt. eigenvalues -- 1.20757 1.26185 1.30285 1.33254 1.41390 Alpha virt. eigenvalues -- 1.45296 1.55249 1.58178 1.63490 1.65883 Alpha virt. eigenvalues -- 1.68537 1.77627 1.78193 1.82729 1.83486 Alpha virt. eigenvalues -- 1.84345 1.88778 1.89604 1.93032 2.02911 Alpha virt. eigenvalues -- 2.08565 2.09005 2.10022 2.13256 2.17787 Alpha virt. eigenvalues -- 2.21438 2.21855 2.22797 2.25626 2.26960 Alpha virt. eigenvalues -- 2.27853 2.30937 2.35672 2.40527 2.48489 Alpha virt. eigenvalues -- 2.56251 2.58389 2.67575 2.72794 2.83335 Alpha virt. eigenvalues -- 2.92554 3.89413 4.08703 4.18979 4.23085 Alpha virt. eigenvalues -- 4.26606 4.41240 4.59403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.714536 0.356415 -0.025076 -0.024160 -0.021909 0.356415 2 C 0.356415 5.192693 0.369103 0.369829 0.349971 -0.050758 3 H -0.025076 0.369103 0.506243 -0.024845 -0.022960 0.004818 4 H -0.024160 0.369829 -0.024845 0.498810 -0.022162 -0.008180 5 H -0.021909 0.349971 -0.022960 -0.022162 0.520831 -0.000210 6 C 0.356415 -0.050758 0.004818 -0.008180 -0.000210 5.192693 7 H -0.025076 0.004818 -0.000141 -0.000001 -0.000101 0.369103 8 H -0.021909 -0.000210 -0.000101 0.000183 -0.000240 0.349971 9 H -0.024160 -0.008180 -0.000001 0.004599 0.000183 0.369829 10 C 0.375019 -0.058559 -0.008195 0.005385 -0.004347 -0.058559 11 C -0.048565 0.002261 0.000433 -0.000140 -0.000032 0.002261 12 H 0.004572 -0.000101 -0.000015 0.000003 -0.000007 -0.000101 13 H -0.004730 0.000704 -0.000040 -0.000007 -0.000022 -0.001031 14 H -0.004730 -0.001031 0.000860 -0.000008 0.000035 0.000704 15 C -0.045880 -0.006199 0.000011 0.000055 0.002799 -0.006199 16 H 0.001642 0.000542 -0.000026 -0.000007 -0.000003 -0.000920 17 H 0.001642 -0.000920 0.000188 0.000019 0.000081 0.000542 18 H -0.003125 0.000040 0.000015 -0.000094 0.002663 0.000040 19 O 0.249571 -0.049899 0.000931 -0.001996 0.003408 -0.049899 20 H -0.020213 -0.003950 -0.000363 0.003443 -0.000036 -0.003950 7 8 9 10 11 12 1 C -0.025076 -0.021909 -0.024160 0.375019 -0.048565 0.004572 2 C 0.004818 -0.000210 -0.008180 -0.058559 0.002261 -0.000101 3 H -0.000141 -0.000101 -0.000001 -0.008195 0.000433 -0.000015 4 H -0.000001 0.000183 0.004599 0.005385 -0.000140 0.000003 5 H -0.000101 -0.000240 0.000183 -0.004347 -0.000032 -0.000007 6 C 0.369103 0.349971 0.369829 -0.058559 0.002261 -0.000101 7 H 0.506243 -0.022960 -0.024845 -0.008195 0.000433 -0.000015 8 H -0.022960 0.520831 -0.022162 -0.004347 -0.000032 -0.000007 9 H -0.024845 -0.022162 0.498810 0.005385 -0.000140 0.000003 10 C -0.008195 -0.004347 0.005385 4.848515 0.393360 -0.030630 11 C 0.000433 -0.000032 -0.000140 0.393360 5.177982 0.371067 12 H -0.000015 -0.000007 0.000003 -0.030630 0.371067 0.472324 13 H 0.000860 0.000035 -0.000008 -0.019353 0.346706 -0.019456 14 H -0.000040 -0.000022 -0.000007 -0.019353 0.346706 -0.019456 15 C 0.000011 0.002799 0.000055 0.394085 -0.057084 -0.004540 16 H 0.000188 0.000081 0.000019 -0.018219 -0.004203 0.001305 17 H -0.000026 -0.000003 -0.000007 -0.018219 -0.004203 0.001305 18 H 0.000015 0.002663 -0.000094 -0.033050 0.004569 0.000096 19 O 0.000931 0.003408 -0.001996 -0.067626 -0.007035 0.000607 20 H -0.000363 -0.000036 0.003443 0.008402 0.000101 -0.000009 13 14 15 16 17 18 1 C -0.004730 -0.004730 -0.045880 0.001642 0.001642 -0.003125 2 C 0.000704 -0.001031 -0.006199 0.000542 -0.000920 0.000040 3 H -0.000040 0.000860 0.000011 -0.000026 0.000188 0.000015 4 H -0.000007 -0.000008 0.000055 -0.000007 0.000019 -0.000094 5 H -0.000022 0.000035 0.002799 -0.000003 0.000081 0.002663 6 C -0.001031 0.000704 -0.006199 -0.000920 0.000542 0.000040 7 H 0.000860 -0.000040 0.000011 0.000188 -0.000026 0.000015 8 H 0.000035 -0.000022 0.002799 0.000081 -0.000003 0.002663 9 H -0.000008 -0.000007 0.000055 0.000019 -0.000007 -0.000094 10 C -0.019353 -0.019353 0.394085 -0.018219 -0.018219 -0.033050 11 C 0.346706 0.346706 -0.057084 -0.004203 -0.004203 0.004569 12 H -0.019456 -0.019456 -0.004540 0.001305 0.001305 0.000096 13 H 0.443688 -0.016321 0.002244 -0.000459 0.000209 -0.000136 14 H -0.016321 0.443688 0.002244 0.000209 -0.000459 -0.000136 15 C 0.002244 0.002244 5.184627 0.350459 0.350459 0.374406 16 H -0.000459 0.000209 0.350459 0.441846 -0.015724 -0.019650 17 H 0.000209 -0.000459 0.350459 -0.015724 0.441846 -0.019650 18 H -0.000136 -0.000136 0.374406 -0.019650 -0.019650 0.465774 19 O 0.006499 0.006499 0.002863 -0.000034 -0.000034 0.000052 20 H -0.000112 -0.000112 -0.000169 0.000003 0.000003 -0.000005 19 20 1 C 0.249571 -0.020213 2 C -0.049899 -0.003950 3 H 0.000931 -0.000363 4 H -0.001996 0.003443 5 H 0.003408 -0.000036 6 C -0.049899 -0.003950 7 H 0.000931 -0.000363 8 H 0.003408 -0.000036 9 H -0.001996 0.003443 10 C -0.067626 0.008402 11 C -0.007035 0.000101 12 H 0.000607 -0.000009 13 H 0.006499 -0.000112 14 H 0.006499 -0.000112 15 C 0.002863 -0.000169 16 H -0.000034 0.000003 17 H -0.000034 0.000003 18 H 0.000052 -0.000005 19 O 8.300723 0.244145 20 H 0.244145 0.329278 Mulliken charges: 1 1 C 0.209720 2 C -0.466570 3 H 0.199163 4 H 0.199274 5 H 0.192060 6 C -0.466570 7 H 0.199163 8 H 0.192060 9 H 0.199274 10 C 0.318504 11 C -0.524444 12 H 0.223053 13 H 0.260732 14 H 0.260732 15 C -0.547044 16 H 0.262951 17 H 0.262951 18 H 0.225610 19 O -0.641116 20 H 0.440498 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.209720 2 C 0.123927 6 C 0.123927 10 C 0.318504 11 C 0.220072 15 C 0.204469 19 O -0.200618 APT charges: 1 1 C 0.134502 2 C 0.090785 3 H 0.012133 4 H 0.007194 5 H 0.014243 6 C 0.090785 7 H 0.012133 8 H 0.014243 9 H 0.007194 10 C 0.967181 11 C -0.324442 12 H 0.055328 13 H 0.155346 14 H 0.155346 15 C -0.344374 16 H 0.141810 17 H 0.141810 18 H 0.063782 19 O -0.753197 20 H 0.358195 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.134502 2 C 0.124356 6 C 0.124356 10 C 0.967181 11 C 0.041579 15 C 0.003028 19 O -0.395002 Electronic spatial extent (au): = 802.5247 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9091 Y= -2.1665 Z= 0.0000 Tot= 2.3495 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1796 YY= -25.5710 ZZ= -38.8179 XY= -1.6308 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3234 YY= 8.2851 ZZ= -4.9617 XY= -1.6308 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7985 YYY= 4.7403 ZZZ= -0.0000 XYY= 2.7174 XXY= -6.0725 XXZ= 0.0000 XZZ= 1.3726 YZZ= 0.2421 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.7850 YYYY= -355.8427 ZZZZ= -207.5454 XXXY= 16.6705 XXXZ= -0.0000 YYYX= 35.9100 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -118.7253 XXZZ= -87.3756 YYZZ= -106.5820 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 6.3068 N-N= 3.370840183569D+02 E-N=-1.385687858759D+03 KE= 3.084120032586D+02 Symmetry A' KE= 2.586080252573D+02 Symmetry A" KE= 4.980397800129D+01 Exact polarizability: 87.178 -3.289 99.087 -0.000 0.000 71.870 Approx polarizability: 97.133 -0.939 106.679 0.000 0.000 79.555 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -46.4524 -0.0020 -0.0019 0.0027 19.0015 26.2057 Low frequencies --- 63.9157 120.0727 175.5177 Diagonal vibrational polarizability: 11.2406711 14.0124812 109.9081162 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 -- 53.7453 119.4076 175.4544 Red. masses -- 2.7344 1.1255 1.3493 Frc consts -- 0.0047 0.0095 0.0245 IR Inten -- 3.8953 0.9958 0.1822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 -0.00 0.00 0.01 0.00 0.00 0.06 2 6 0.11 -0.08 0.04 0.02 0.04 0.01 -0.00 0.08 0.03 3 1 0.20 -0.12 -0.02 0.03 0.05 0.01 0.12 0.38 0.02 4 1 0.11 -0.08 0.11 0.04 0.04 -0.01 -0.25 0.04 -0.17 5 1 0.12 -0.10 0.10 0.02 0.06 0.03 0.11 -0.12 0.20 6 6 -0.11 0.08 0.04 -0.02 -0.04 0.01 0.00 -0.08 0.03 7 1 -0.20 0.12 -0.02 -0.03 -0.05 0.01 -0.12 -0.38 0.02 8 1 -0.12 0.10 0.10 -0.02 -0.06 0.03 -0.11 0.12 0.20 9 1 -0.11 0.08 0.11 -0.04 -0.04 -0.01 0.25 -0.04 -0.17 10 6 0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 0.00 0.03 11 6 0.00 0.00 0.25 -0.00 0.00 0.05 0.00 -0.00 -0.01 12 1 0.00 0.00 0.46 -0.00 0.00 -0.12 -0.00 -0.00 0.14 13 1 0.04 -0.19 0.17 0.12 0.17 0.22 -0.15 -0.18 -0.21 14 1 -0.04 0.19 0.17 -0.12 -0.17 0.22 0.15 0.18 -0.21 15 6 -0.00 0.00 -0.14 0.00 -0.00 -0.04 -0.00 0.00 -0.11 16 1 0.19 -0.08 -0.05 -0.19 0.39 -0.38 0.07 0.04 -0.12 17 1 -0.19 0.08 -0.05 0.19 -0.39 -0.38 -0.07 -0.04 -0.12 18 1 -0.00 0.00 -0.41 0.00 -0.00 0.31 0.00 0.00 -0.17 19 8 -0.00 0.00 -0.13 0.00 -0.00 -0.03 -0.00 0.00 0.01 20 1 -0.00 0.00 -0.05 0.00 -0.00 -0.05 -0.00 0.00 0.17 4 5 6 A" A' A' Frequencies -- 199.3090 260.1996 271.2294 Red. masses -- 1.0286 1.1226 2.3920 Frc consts -- 0.0241 0.0448 0.1037 IR Inten -- 7.4716 0.4168 0.3330 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.03 0.01 0.00 2 6 -0.01 -0.01 -0.01 -0.03 0.02 -0.02 0.04 -0.15 0.06 3 1 -0.10 -0.17 0.01 -0.23 -0.31 0.02 0.00 -0.42 0.02 4 1 0.15 0.02 0.08 0.32 0.09 0.14 0.19 -0.12 0.29 5 1 -0.09 0.12 -0.11 -0.20 0.32 -0.25 -0.02 -0.04 -0.06 6 6 0.01 0.01 -0.01 -0.03 0.02 0.02 0.04 -0.15 -0.06 7 1 0.10 0.17 0.01 -0.23 -0.31 -0.02 0.00 -0.42 -0.02 8 1 0.09 -0.12 -0.11 -0.20 0.32 0.25 -0.02 -0.04 0.06 9 1 -0.15 -0.02 0.08 0.32 0.09 -0.14 0.19 -0.12 -0.29 10 6 -0.00 0.00 0.03 -0.00 -0.00 -0.00 0.03 0.04 0.00 11 6 -0.00 0.00 0.01 0.01 0.04 -0.00 0.00 -0.05 -0.00 12 1 0.00 0.00 0.34 0.04 0.04 -0.00 -0.07 -0.06 -0.00 13 1 -0.21 -0.34 -0.31 -0.00 0.06 0.00 0.03 -0.09 -0.01 14 1 0.21 0.34 -0.31 -0.00 0.06 -0.00 0.03 -0.09 0.01 15 6 0.00 0.00 0.01 0.03 -0.04 0.00 -0.08 0.16 -0.00 16 1 -0.10 0.19 -0.16 0.06 -0.03 0.00 -0.16 0.15 -0.00 17 1 0.10 -0.19 -0.16 0.06 -0.03 -0.00 -0.16 0.15 0.00 18 1 0.00 0.00 0.18 0.02 -0.08 0.00 -0.02 0.29 -0.00 19 8 0.00 -0.00 0.00 0.01 -0.04 0.00 -0.05 0.14 -0.00 20 1 0.00 -0.00 0.04 0.05 -0.03 -0.00 -0.17 0.12 0.00 7 8 9 A" A" A' Frequencies -- 273.3065 295.9815 326.1656 Red. masses -- 1.4945 1.0821 2.4860 Frc consts -- 0.0658 0.0559 0.1558 IR Inten -- 12.5650 191.3321 1.4885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.06 0.00 0.00 -0.01 -0.07 -0.01 0.00 2 6 0.03 0.12 0.03 0.00 -0.01 -0.02 0.12 -0.02 0.11 3 1 -0.11 -0.11 0.06 0.00 -0.01 -0.02 0.28 -0.10 -0.01 4 1 0.33 0.17 0.10 -0.04 -0.02 -0.01 0.16 -0.01 0.22 5 1 -0.13 0.38 -0.09 0.02 -0.03 -0.02 0.11 0.00 0.27 6 6 -0.03 -0.12 0.03 -0.00 0.01 -0.02 0.12 -0.02 -0.11 7 1 0.11 0.11 0.06 -0.00 0.01 -0.02 0.28 -0.10 0.01 8 1 0.13 -0.38 -0.09 -0.02 0.03 -0.02 0.11 0.00 -0.27 9 1 -0.33 -0.17 0.10 0.04 0.02 -0.01 0.16 -0.01 -0.22 10 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.11 -0.01 -0.00 11 6 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.06 0.21 -0.00 12 1 0.00 0.00 -0.12 -0.00 -0.00 -0.00 0.16 0.23 0.00 13 1 0.00 0.08 0.03 0.05 0.01 0.04 -0.14 0.33 0.01 14 1 -0.00 -0.08 0.03 -0.05 -0.01 0.04 -0.14 0.33 -0.01 15 6 0.00 -0.00 -0.10 0.00 -0.00 0.04 -0.05 -0.08 0.00 16 1 0.16 -0.14 0.04 -0.06 0.00 0.03 -0.01 -0.07 -0.00 17 1 -0.16 0.14 0.04 0.06 -0.00 0.03 -0.01 -0.07 0.00 18 1 0.00 -0.00 -0.32 0.00 -0.00 0.11 -0.07 -0.12 0.00 19 8 0.00 -0.00 -0.01 0.00 0.00 -0.05 -0.02 -0.08 -0.00 20 1 0.00 -0.00 0.20 0.00 0.00 0.98 0.03 -0.07 0.00 10 11 12 A' A" A' Frequencies -- 380.8968 420.5703 464.9068 Red. masses -- 2.6752 3.4631 2.3755 Frc consts -- 0.2287 0.3609 0.3025 IR Inten -- 14.8228 10.9849 3.0236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 -0.00 -0.00 -0.13 0.04 0.14 -0.00 2 6 0.07 0.08 0.06 0.16 0.05 -0.08 -0.03 -0.06 0.02 3 1 0.14 0.01 -0.00 0.33 0.07 -0.19 -0.06 -0.14 0.01 4 1 0.21 0.10 0.10 0.27 0.07 -0.12 -0.21 -0.09 0.19 5 1 0.01 0.19 0.16 0.12 0.14 0.15 0.05 -0.23 -0.13 6 6 0.07 0.08 -0.06 -0.16 -0.05 -0.08 -0.03 -0.06 -0.02 7 1 0.14 0.01 0.00 -0.33 -0.07 -0.19 -0.06 -0.14 -0.01 8 1 0.01 0.19 -0.16 -0.12 -0.14 0.15 0.05 -0.23 0.13 9 1 0.21 0.10 -0.10 -0.27 -0.07 -0.12 -0.21 -0.09 -0.19 10 6 -0.03 -0.02 0.00 -0.00 -0.00 -0.15 -0.09 0.14 -0.00 11 6 -0.07 -0.17 0.00 -0.00 0.00 0.02 -0.16 0.00 -0.00 12 1 -0.24 -0.19 0.00 0.00 0.00 0.21 -0.34 -0.01 0.00 13 1 0.00 -0.27 -0.01 0.13 -0.14 0.03 -0.09 -0.09 -0.00 14 1 0.00 -0.27 0.01 -0.13 0.14 0.03 -0.09 -0.09 0.00 15 6 0.09 -0.16 -0.00 -0.00 -0.00 0.01 0.09 -0.04 0.00 16 1 0.22 -0.14 0.00 -0.14 -0.07 0.04 0.29 -0.00 0.00 17 1 0.22 -0.14 -0.00 0.14 0.07 0.04 0.29 -0.00 -0.00 18 1 0.02 -0.34 0.00 -0.00 -0.00 0.15 -0.03 -0.34 -0.00 19 8 -0.11 0.16 -0.00 -0.00 0.00 0.29 0.14 -0.00 0.00 20 1 -0.26 0.13 -0.00 -0.00 -0.00 0.14 0.29 0.02 -0.00 13 14 15 A' A" A' Frequencies -- 509.2752 544.0057 686.5599 Red. masses -- 3.6410 1.9333 3.4393 Frc consts -- 0.5564 0.3371 0.9552 IR Inten -- 6.5022 0.8959 0.2335 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.04 -0.00 -0.00 -0.00 -0.07 0.02 0.10 -0.00 2 6 0.07 -0.03 -0.15 0.06 -0.03 -0.07 -0.10 0.06 0.18 3 1 -0.09 0.01 -0.04 0.11 -0.06 -0.11 -0.13 -0.03 0.18 4 1 0.03 -0.04 -0.22 0.06 -0.03 -0.02 -0.21 0.04 0.32 5 1 0.07 -0.05 -0.30 0.07 -0.04 -0.03 -0.06 -0.05 0.07 6 6 0.07 -0.03 0.15 -0.06 0.03 -0.07 -0.10 0.06 -0.18 7 1 -0.09 0.01 0.04 -0.11 0.06 -0.11 -0.13 -0.03 -0.18 8 1 0.07 -0.05 0.30 -0.07 0.04 -0.03 -0.06 -0.05 -0.07 9 1 0.03 -0.04 0.22 -0.06 0.03 -0.02 -0.21 0.04 -0.32 10 6 -0.09 -0.10 0.00 0.00 0.00 0.24 0.03 -0.11 0.00 11 6 -0.08 0.07 0.00 0.00 0.00 -0.01 0.15 -0.05 -0.00 12 1 0.20 0.11 -0.00 0.00 0.00 -0.37 0.32 -0.04 0.00 13 1 -0.18 0.24 0.02 -0.36 0.25 -0.10 0.10 0.03 0.01 14 1 -0.18 0.24 -0.02 0.36 -0.25 -0.10 0.10 0.03 -0.01 15 6 -0.15 -0.17 -0.00 0.00 0.00 0.02 -0.14 -0.15 0.00 16 1 -0.14 -0.15 -0.01 0.28 0.17 -0.07 -0.28 -0.16 -0.01 17 1 -0.14 -0.15 0.01 -0.28 -0.17 -0.07 -0.28 -0.16 0.01 18 1 -0.16 -0.19 -0.00 0.00 0.00 -0.27 -0.07 0.02 -0.00 19 8 0.07 0.22 -0.00 -0.00 -0.00 0.05 0.15 0.09 0.00 20 1 -0.23 0.17 -0.00 0.00 -0.00 0.10 0.20 0.10 -0.00 16 17 18 A" A' A" Frequencies -- 830.9255 855.8998 918.2962 Red. masses -- 1.2191 2.6911 2.2713 Frc consts -- 0.4959 1.1615 1.1285 IR Inten -- 0.0071 29.4067 1.3885 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.13 0.21 -0.00 -0.00 0.00 0.23 2 6 0.01 0.00 -0.01 0.06 0.02 -0.14 0.15 -0.01 -0.09 3 1 -0.01 -0.00 0.00 0.18 -0.20 -0.27 -0.20 -0.01 0.14 4 1 -0.01 -0.00 0.01 -0.12 -0.00 0.26 -0.12 -0.06 -0.08 5 1 0.01 -0.01 -0.02 0.16 -0.16 -0.15 0.20 -0.15 -0.49 6 6 -0.01 -0.00 -0.01 0.06 0.02 0.14 -0.15 0.01 -0.09 7 1 0.01 0.00 0.00 0.18 -0.20 0.27 0.20 0.01 0.14 8 1 -0.01 0.01 -0.02 0.16 -0.16 0.15 -0.20 0.15 -0.49 9 1 0.01 0.00 0.01 -0.12 -0.00 -0.26 0.12 0.06 -0.08 10 6 -0.00 -0.00 0.02 -0.00 0.02 -0.00 0.00 -0.00 0.04 11 6 -0.00 -0.00 -0.11 0.14 -0.03 -0.00 -0.00 -0.00 -0.01 12 1 -0.00 0.00 0.28 0.05 -0.04 0.00 -0.00 0.00 0.05 13 1 0.41 -0.16 0.08 0.20 -0.12 -0.01 0.08 -0.05 0.02 14 1 -0.41 0.16 0.08 0.20 -0.12 0.01 -0.08 0.05 0.02 15 6 0.00 0.00 0.08 -0.08 -0.07 0.00 0.00 -0.00 -0.04 16 1 0.36 0.27 -0.09 -0.12 -0.08 0.00 -0.11 -0.11 0.03 17 1 -0.36 -0.27 -0.09 -0.12 -0.08 -0.00 0.11 0.11 0.03 18 1 0.00 0.00 -0.29 -0.09 -0.06 -0.00 0.00 0.00 0.12 19 8 0.00 0.00 0.00 -0.08 -0.05 0.00 0.00 0.00 0.01 20 1 -0.00 0.00 0.00 0.27 0.01 -0.00 0.00 0.00 -0.08 19 20 21 A' A' A" Frequencies -- 937.5904 995.2339 996.4466 Red. masses -- 1.8280 1.8176 1.2344 Frc consts -- 0.9468 1.0607 0.7222 IR Inten -- 72.0071 12.1129 0.7076 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 0.00 -0.14 -0.03 -0.00 0.00 0.00 0.03 2 6 -0.00 -0.03 0.03 -0.05 -0.05 -0.06 -0.03 0.07 -0.04 3 1 -0.03 0.08 0.07 0.22 -0.00 -0.22 0.19 -0.25 -0.27 4 1 0.10 -0.01 -0.19 0.19 -0.00 -0.08 -0.16 0.06 0.47 5 1 -0.04 0.05 0.02 -0.13 0.13 0.33 0.10 -0.16 0.07 6 6 -0.00 -0.03 -0.03 -0.05 -0.05 0.06 0.03 -0.07 -0.04 7 1 -0.03 0.08 -0.07 0.22 -0.00 0.22 -0.19 0.25 -0.27 8 1 -0.04 0.05 -0.02 -0.13 0.13 -0.33 -0.10 0.16 0.07 9 1 0.10 -0.01 0.19 0.19 -0.00 0.08 0.16 -0.06 0.47 10 6 -0.06 0.13 0.00 0.03 0.01 -0.00 0.00 -0.00 0.06 11 6 0.13 0.10 -0.00 -0.02 0.05 0.00 -0.00 -0.00 -0.02 12 1 -0.39 0.04 0.00 -0.29 0.02 -0.00 0.00 0.00 0.07 13 1 0.31 -0.34 -0.11 0.07 -0.10 -0.02 0.09 -0.04 0.02 14 1 0.31 -0.34 0.11 0.07 -0.10 0.02 -0.09 0.04 0.02 15 6 -0.12 -0.04 -0.00 0.04 -0.06 -0.00 0.00 -0.00 -0.04 16 1 0.06 -0.02 0.01 -0.22 -0.04 -0.05 -0.08 -0.09 0.02 17 1 0.06 -0.02 -0.01 -0.22 -0.04 0.05 0.08 0.09 0.02 18 1 -0.25 -0.33 0.00 0.17 0.27 -0.00 0.00 0.00 0.09 19 8 -0.01 -0.01 0.00 0.13 0.07 0.00 -0.00 -0.00 -0.00 20 1 -0.10 -0.03 -0.00 0.16 0.08 0.00 -0.00 -0.00 -0.02 22 23 24 A' A" A' Frequencies -- 1007.3093 1073.5950 1121.6501 Red. masses -- 1.5272 1.7551 1.5789 Frc consts -- 0.9130 1.1919 1.1704 IR Inten -- 52.2407 18.6423 258.0225 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.00 -0.00 -0.00 0.07 0.03 0.13 -0.00 2 6 0.03 0.02 0.03 -0.03 -0.08 -0.04 0.01 -0.08 0.02 3 1 -0.12 0.00 0.12 0.13 0.10 -0.10 -0.04 0.20 0.12 4 1 -0.09 -0.00 0.02 0.25 -0.04 -0.21 0.19 -0.05 -0.32 5 1 0.07 -0.07 -0.18 -0.15 0.17 0.30 -0.11 0.16 0.06 6 6 0.03 0.02 -0.03 0.03 0.08 -0.04 0.01 -0.08 -0.02 7 1 -0.12 0.00 -0.12 -0.13 -0.10 -0.10 -0.04 0.20 -0.12 8 1 0.07 -0.07 0.18 0.15 -0.17 0.30 -0.11 0.16 -0.06 9 1 -0.09 -0.00 -0.02 -0.25 0.04 -0.21 0.19 -0.05 0.32 10 6 0.06 0.02 -0.00 -0.00 0.00 0.17 0.05 0.08 0.00 11 6 -0.07 0.08 0.00 0.00 -0.00 -0.08 -0.02 -0.06 -0.00 12 1 -0.41 0.04 0.00 0.00 -0.00 0.21 0.22 -0.04 0.00 13 1 0.06 -0.10 -0.02 0.23 -0.05 0.05 -0.05 0.16 0.09 14 1 0.06 -0.10 0.02 -0.23 0.05 0.05 -0.05 0.16 -0.09 15 6 0.06 -0.11 0.00 -0.00 -0.00 -0.09 -0.02 -0.05 -0.00 16 1 -0.40 -0.07 -0.10 -0.13 -0.20 0.06 -0.09 -0.00 -0.04 17 1 -0.40 -0.07 0.10 0.13 0.20 0.06 -0.09 -0.00 0.04 18 1 0.28 0.41 -0.00 -0.00 -0.00 0.26 -0.02 -0.04 0.00 19 8 -0.07 -0.03 0.00 0.00 0.00 -0.02 -0.07 -0.01 0.00 20 1 -0.06 -0.04 -0.00 -0.00 0.00 -0.02 0.57 0.10 0.00 25 26 27 A" A' A' Frequencies -- 1130.5052 1191.4734 1269.7971 Red. masses -- 2.6454 2.3250 1.7340 Frc consts -- 1.9920 1.9447 1.6473 IR Inten -- 2.3790 151.3302 30.1403 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.28 0.26 -0.01 0.00 -0.09 -0.04 0.00 2 6 -0.03 -0.04 -0.10 -0.11 0.03 -0.03 0.02 0.01 0.01 3 1 0.23 -0.02 -0.26 0.30 -0.13 -0.34 -0.01 -0.03 0.01 4 1 0.19 0.00 0.01 0.13 0.08 0.24 -0.03 -0.01 -0.05 5 1 -0.07 0.08 0.29 -0.04 -0.06 0.31 0.03 -0.02 -0.10 6 6 0.03 0.04 -0.10 -0.11 0.03 0.03 0.02 0.01 -0.01 7 1 -0.23 0.02 -0.26 0.30 -0.13 0.34 -0.01 -0.03 -0.01 8 1 0.07 -0.08 0.29 -0.04 -0.06 -0.31 0.03 -0.02 0.10 9 1 -0.19 -0.00 0.01 0.13 0.08 -0.24 -0.03 -0.01 0.05 10 6 0.00 -0.00 -0.17 0.06 0.08 -0.00 0.03 0.19 -0.00 11 6 0.00 0.00 0.09 -0.04 -0.02 0.00 -0.02 -0.09 0.00 12 1 -0.00 -0.00 -0.26 0.09 -0.00 -0.00 0.26 -0.06 0.00 13 1 -0.21 0.01 -0.05 -0.00 0.10 0.07 0.19 0.24 0.28 14 1 0.21 -0.01 -0.05 -0.00 0.10 -0.07 0.19 0.24 -0.28 15 6 -0.00 0.00 0.10 -0.03 -0.04 0.00 -0.01 -0.07 0.00 16 1 0.14 0.20 -0.06 -0.05 0.03 -0.05 -0.15 0.11 -0.14 17 1 -0.14 -0.20 -0.06 -0.05 0.03 0.05 -0.15 0.11 0.14 18 1 -0.00 -0.00 -0.25 -0.05 -0.09 -0.00 -0.03 -0.08 -0.00 19 8 -0.00 -0.00 -0.03 -0.07 -0.04 -0.00 0.06 -0.02 -0.00 20 1 0.00 -0.00 -0.01 -0.08 -0.05 0.00 -0.60 -0.13 0.00 28 29 30 A' A' A' Frequencies -- 1305.6620 1352.8890 1356.2890 Red. masses -- 2.1485 1.2003 1.2342 Frc consts -- 2.1580 1.2944 1.3377 IR Inten -- 114.7180 133.4755 68.6504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.08 0.00 0.01 -0.06 0.00 -0.03 -0.06 0.00 2 6 0.01 0.03 0.00 0.00 0.02 0.01 0.00 0.02 0.01 3 1 -0.04 -0.06 0.01 -0.01 -0.07 -0.01 -0.00 -0.07 -0.02 4 1 -0.04 0.02 0.04 -0.02 0.01 -0.00 -0.01 0.01 -0.01 5 1 0.06 -0.07 -0.04 0.04 -0.06 -0.02 0.05 -0.07 -0.05 6 6 0.01 0.03 -0.00 0.00 0.02 -0.01 0.00 0.02 -0.01 7 1 -0.04 -0.06 -0.01 -0.01 -0.07 0.01 -0.00 -0.07 0.02 8 1 0.06 -0.07 0.04 0.04 -0.06 0.02 0.05 -0.07 0.05 9 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.01 0.01 0.01 10 6 0.27 -0.02 0.00 -0.06 -0.05 -0.00 0.06 0.03 -0.00 11 6 -0.09 0.03 -0.00 -0.06 0.02 0.00 0.05 -0.01 -0.00 12 1 -0.45 0.01 0.00 0.11 0.03 -0.00 -0.17 -0.03 0.00 13 1 0.09 0.18 0.18 0.44 -0.02 0.27 -0.33 0.04 -0.20 14 1 0.09 0.18 -0.18 0.44 -0.02 -0.27 -0.33 0.04 0.20 15 6 -0.10 0.04 -0.00 -0.01 -0.02 -0.00 -0.05 -0.07 0.00 16 1 0.04 -0.20 0.19 0.16 0.24 -0.16 0.10 0.41 -0.33 17 1 0.04 -0.20 -0.19 0.16 0.24 0.16 0.10 0.41 0.33 18 1 -0.29 -0.43 0.00 0.07 0.16 0.00 -0.02 0.01 -0.00 19 8 -0.01 0.02 0.00 -0.02 0.03 0.00 -0.00 0.01 0.00 20 1 0.29 0.06 -0.00 0.40 0.10 -0.00 0.18 0.04 0.00 31 32 33 A' A" A" Frequencies -- 1389.2789 1411.7820 1433.0627 Red. masses -- 1.5036 1.1586 1.0634 Frc consts -- 1.7099 1.3606 1.2868 IR Inten -- 24.1139 0.1242 13.6078 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.01 2 6 0.02 -0.05 -0.04 0.05 -0.02 -0.06 0.01 -0.00 -0.02 3 1 -0.12 0.21 0.12 -0.30 0.14 0.22 -0.10 0.04 0.06 4 1 -0.10 -0.05 0.21 -0.20 -0.04 0.31 -0.03 -0.00 0.10 5 1 -0.13 0.24 0.20 -0.07 0.20 0.33 -0.01 0.03 0.11 6 6 0.02 -0.05 0.04 -0.05 0.02 -0.06 -0.01 0.00 -0.02 7 1 -0.12 0.21 -0.12 0.30 -0.14 0.22 0.10 -0.04 0.06 8 1 -0.13 0.24 -0.20 0.07 -0.20 0.33 0.01 -0.03 0.11 9 1 -0.10 -0.05 -0.21 0.20 0.04 0.31 0.03 0.00 0.10 10 6 0.08 -0.08 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 11 6 -0.04 0.03 -0.00 0.00 -0.00 0.02 0.00 -0.00 -0.05 12 1 -0.16 0.02 0.00 -0.00 -0.00 -0.19 -0.00 -0.00 0.67 13 1 0.10 0.00 0.06 0.03 -0.10 -0.02 -0.18 0.38 0.05 14 1 0.10 0.00 -0.06 -0.03 0.10 -0.02 0.18 -0.38 0.05 15 6 -0.07 -0.03 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.02 16 1 0.25 0.20 -0.13 0.09 -0.00 0.01 -0.15 0.02 -0.02 17 1 0.25 0.20 0.13 -0.09 0.00 0.01 0.15 -0.02 -0.02 18 1 -0.00 0.11 0.00 -0.00 -0.00 0.13 0.00 0.00 -0.25 19 8 0.01 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 20 1 -0.39 -0.10 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 34 35 36 A" A' A" Frequencies -- 1456.2679 1460.3184 1499.3502 Red. masses -- 1.0528 1.3630 1.0450 Frc consts -- 1.3154 1.7126 1.3841 IR Inten -- 29.8822 12.9878 3.9356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.01 -0.09 0.00 0.00 0.00 -0.01 2 6 0.01 0.00 0.01 0.04 0.01 -0.07 -0.03 -0.03 -0.01 3 1 0.06 -0.08 -0.05 -0.37 -0.03 0.20 0.11 0.47 0.04 4 1 -0.11 -0.02 -0.06 -0.14 -0.01 0.24 0.27 0.04 0.34 5 1 -0.03 0.07 -0.04 0.03 0.04 0.41 0.01 -0.09 -0.24 6 6 -0.01 -0.00 0.01 0.04 0.01 0.07 0.03 0.03 -0.01 7 1 -0.06 0.08 -0.05 -0.37 -0.03 -0.20 -0.11 -0.47 0.04 8 1 0.03 -0.07 -0.04 0.03 0.04 -0.41 -0.01 0.09 -0.24 9 1 0.11 0.02 -0.06 -0.14 -0.01 -0.24 -0.27 -0.04 0.34 10 6 0.00 -0.00 -0.04 -0.05 0.08 -0.00 -0.00 -0.00 -0.01 11 6 -0.00 0.00 -0.01 0.04 -0.03 -0.00 0.00 -0.00 0.00 12 1 0.00 0.00 0.24 -0.01 -0.03 0.00 -0.00 -0.00 0.03 13 1 -0.11 0.16 0.01 -0.04 0.08 0.01 -0.02 0.02 0.00 14 1 0.11 -0.16 0.01 -0.04 0.08 -0.01 0.02 -0.02 0.00 15 6 -0.00 0.00 -0.04 0.03 0.00 -0.00 0.00 0.00 -0.01 16 1 0.44 -0.01 0.05 -0.12 -0.06 0.02 0.08 -0.00 0.01 17 1 -0.44 0.01 0.05 -0.12 -0.06 -0.02 -0.08 0.00 0.01 18 1 -0.00 0.00 0.63 0.00 -0.06 0.00 0.00 0.00 0.12 19 8 0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 20 1 -0.00 -0.00 0.00 0.24 0.06 -0.00 0.00 0.00 0.01 37 38 39 A' A" A' Frequencies -- 1500.5607 1501.5467 1501.9434 Red. masses -- 1.3070 1.0474 1.1372 Frc consts -- 1.7340 1.3913 1.5114 IR Inten -- 17.4313 13.7711 1.3998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 2 6 0.01 0.01 -0.01 0.02 -0.03 0.02 0.02 0.01 0.01 3 1 -0.09 -0.09 0.03 0.27 0.10 -0.12 0.01 -0.29 -0.07 4 1 -0.03 0.00 -0.04 -0.34 -0.08 0.07 -0.24 -0.04 -0.22 5 1 0.03 -0.03 0.10 -0.22 0.39 -0.23 -0.05 0.12 0.08 6 6 0.01 0.01 0.01 -0.02 0.03 0.02 0.02 0.01 -0.01 7 1 -0.09 -0.09 -0.03 -0.27 -0.10 -0.12 0.01 -0.29 0.07 8 1 0.03 -0.03 -0.10 0.22 -0.39 -0.23 -0.05 0.12 -0.08 9 1 -0.03 0.00 0.04 0.34 0.08 0.07 -0.24 -0.04 0.22 10 6 0.10 0.04 -0.00 -0.00 -0.00 0.01 0.01 0.05 0.00 11 6 -0.11 0.05 -0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 12 1 0.68 0.12 0.00 0.00 0.00 -0.01 -0.05 -0.02 -0.00 13 1 -0.01 -0.42 -0.19 0.01 -0.01 0.00 -0.05 0.07 0.01 14 1 -0.01 -0.42 0.19 -0.01 0.01 0.00 -0.05 0.07 -0.01 15 6 -0.03 -0.02 -0.00 0.00 0.00 0.01 -0.07 -0.04 0.00 16 1 0.00 0.00 -0.01 -0.09 0.01 -0.01 0.29 -0.18 0.16 17 1 0.00 0.00 0.01 0.09 -0.01 -0.01 0.29 -0.18 -0.16 18 1 -0.04 -0.04 0.00 -0.00 -0.00 -0.14 0.16 0.48 -0.00 19 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 1 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 40 41 42 A' A' A' Frequencies -- 1515.9708 1544.5649 3025.4610 Red. masses -- 1.0771 1.2206 1.0418 Frc consts -- 1.4584 1.7157 5.6183 IR Inten -- 22.7692 38.4375 88.4559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.00 -0.01 -0.10 0.00 0.00 -0.00 -0.00 2 6 -0.03 0.01 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 0.00 3 1 -0.15 0.12 0.11 0.18 0.36 -0.02 -0.00 0.00 -0.00 4 1 0.40 0.08 0.06 -0.08 -0.02 0.35 -0.00 -0.00 0.00 5 1 0.18 -0.35 0.04 -0.10 0.15 -0.28 0.01 0.00 -0.00 6 6 -0.03 0.01 0.01 0.00 -0.02 0.00 -0.00 -0.00 -0.00 7 1 -0.15 0.12 -0.11 0.18 0.36 0.02 -0.00 0.00 0.00 8 1 0.18 -0.35 -0.04 -0.10 0.15 0.28 0.01 0.00 0.00 9 1 0.40 0.08 -0.06 -0.08 -0.02 -0.35 -0.00 -0.00 -0.00 10 6 0.01 0.02 0.00 0.00 0.08 -0.00 0.00 0.00 -0.00 11 6 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.04 0.02 0.00 12 1 -0.02 -0.01 -0.00 0.14 0.00 -0.00 -0.02 0.24 0.00 13 1 -0.01 0.03 0.01 -0.04 -0.04 -0.04 -0.25 -0.22 0.43 14 1 -0.01 0.03 -0.01 -0.04 -0.04 0.04 -0.25 -0.22 -0.43 15 6 -0.05 -0.03 0.00 -0.03 -0.03 0.00 0.00 0.03 0.00 16 1 0.20 -0.10 0.09 0.10 -0.10 0.08 0.05 -0.24 -0.32 17 1 0.20 -0.10 -0.09 0.10 -0.10 -0.08 0.05 -0.24 0.32 18 1 0.11 0.32 -0.00 0.08 0.23 0.00 -0.14 0.06 -0.00 19 8 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 20 1 -0.08 -0.02 0.00 0.19 0.04 0.00 -0.00 -0.00 0.00 43 44 45 A' A" A" Frequencies -- 3034.3116 3061.4833 3069.8890 Red. masses -- 1.0444 1.0895 1.0929 Frc consts -- 5.6656 6.0164 6.0682 IR Inten -- 25.4299 13.0141 12.8033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 1 -0.00 0.00 -0.00 0.01 -0.01 0.02 -0.01 0.00 -0.01 4 1 -0.00 -0.00 0.00 -0.00 0.03 -0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 -0.00 0.00 0.00 -0.01 0.01 0.02 0.01 -0.00 -0.01 8 1 0.00 0.00 -0.00 0.02 0.01 0.00 -0.01 -0.00 -0.00 9 1 -0.00 -0.00 -0.00 0.00 -0.03 -0.00 -0.00 0.01 0.00 10 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.03 0.01 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 12 1 -0.02 0.18 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 13 1 -0.18 -0.16 0.32 -0.35 -0.30 0.54 -0.00 -0.00 -0.00 14 1 -0.18 -0.16 -0.32 0.35 0.30 0.54 0.00 0.00 -0.00 15 6 -0.01 -0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.09 16 1 -0.07 0.32 0.44 0.00 0.00 0.00 -0.09 0.44 0.54 17 1 -0.07 0.32 -0.44 -0.00 -0.00 0.00 0.09 -0.44 0.54 18 1 0.20 -0.09 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 19 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 46 47 48 A" A' A" Frequencies -- 3075.9951 3078.1683 3154.3989 Red. masses -- 1.0347 1.0348 1.1029 Frc consts -- 5.7682 5.7767 6.4657 IR Inten -- 8.5918 11.3199 12.2701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 0.01 -0.02 -0.02 0.01 -0.02 -0.03 0.00 -0.06 0.03 3 1 0.21 -0.09 0.30 0.21 -0.09 0.31 -0.22 0.08 -0.33 4 1 -0.08 0.49 -0.02 -0.08 0.49 -0.02 -0.08 0.49 -0.01 5 1 -0.29 -0.17 0.01 -0.28 -0.16 0.01 0.26 0.13 -0.00 6 6 -0.01 0.02 -0.02 0.01 -0.02 0.03 -0.00 0.06 0.03 7 1 -0.21 0.09 0.30 0.21 -0.09 -0.31 0.22 -0.08 -0.33 8 1 0.29 0.17 0.01 -0.28 -0.16 -0.01 -0.26 -0.13 -0.00 9 1 0.08 -0.49 -0.02 -0.08 0.49 0.02 0.08 -0.49 -0.01 10 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 13 1 0.02 0.02 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 -0.02 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 16 1 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 1 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 1 -0.00 0.00 0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 19 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 20 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 49 50 51 A' A" A' Frequencies -- 3157.1702 3175.8292 3179.2183 Red. masses -- 1.1028 1.1056 1.1051 Frc consts -- 6.4764 6.5700 6.5809 IR Inten -- 5.3952 4.3309 17.4820 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 0.01 -0.06 0.03 -0.06 -0.02 -0.03 -0.06 -0.02 -0.02 3 1 -0.25 0.09 -0.37 0.23 -0.10 0.36 0.20 -0.09 0.31 4 1 -0.08 0.48 -0.01 -0.02 0.03 -0.01 -0.02 0.08 -0.01 5 1 0.20 0.10 -0.00 0.48 0.27 -0.02 0.50 0.28 -0.02 6 6 0.01 -0.06 -0.03 0.06 0.02 -0.03 -0.06 -0.02 0.02 7 1 -0.25 0.09 0.37 -0.23 0.10 0.36 0.20 -0.09 -0.31 8 1 0.20 0.10 0.00 -0.48 -0.27 -0.02 0.50 0.28 0.02 9 1 -0.08 0.48 0.01 0.02 -0.03 -0.01 -0.02 0.08 0.01 10 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 13 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.02 0.03 17 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.02 -0.03 18 1 -0.03 0.01 0.00 -0.00 0.00 -0.00 -0.14 0.06 -0.00 19 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 52 53 54 A' A' A' Frequencies -- 3200.5520 3208.8845 3748.0433 Red. masses -- 1.1021 1.0984 1.0667 Frc consts -- 6.6518 6.6636 8.8286 IR Inten -- 13.4759 11.5254 98.4692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 3 1 -0.00 0.00 -0.00 0.02 -0.01 0.03 -0.00 -0.00 0.00 4 1 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 0.00 5 1 0.01 0.00 -0.00 0.09 0.05 -0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 7 1 -0.00 0.00 0.00 0.02 -0.01 -0.03 -0.00 -0.00 -0.00 8 1 0.01 0.00 0.00 0.09 0.05 0.00 0.00 0.00 0.00 9 1 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.01 -0.09 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 1 -0.09 0.95 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.00 13 1 0.09 0.07 -0.16 0.00 0.00 -0.01 -0.00 -0.00 0.00 14 1 0.09 0.07 0.16 0.00 0.00 0.01 -0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 -0.08 0.05 -0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 -0.10 -0.14 0.00 -0.00 0.00 17 1 0.00 0.00 -0.00 0.01 -0.10 0.14 0.00 -0.00 -0.00 18 1 -0.02 0.01 0.00 0.88 -0.37 -0.00 -0.00 0.00 0.00 19 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.06 -0.00 20 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.16 0.98 -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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 101.09664 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 587.293067 785.187672 951.638361 X -0.183120 0.983091 0.000000 Y 0.983091 0.183120 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14748 0.11031 0.09102 Rotational constants (GHZ): 3.07298 2.29848 1.89646 Zero-point vibrational energy 470782.1 (Joules/Mol) 112.51963 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.33 171.80 252.44 286.76 374.37 (Kelvin) 390.24 393.23 425.85 469.28 548.03 605.11 668.90 732.73 782.70 987.81 1195.52 1231.45 1321.22 1348.98 1431.92 1433.66 1449.29 1544.66 1613.80 1626.54 1714.26 1826.95 1878.56 1946.51 1951.40 1998.86 2031.24 2061.86 2095.24 2101.07 2157.23 2158.97 2160.39 2160.96 2181.14 2222.28 4352.96 4365.70 4404.79 4416.89 4425.67 4428.80 4538.48 4542.46 4569.31 4574.19 4604.88 4616.87 5392.60 Zero-point correction= 0.179311 (Hartree/Particle) Thermal correction to Energy= 0.188962 Thermal correction to Enthalpy= 0.189906 Thermal correction to Gibbs Free Energy= 0.145855 Sum of electronic and zero-point Energies= -311.299699 Sum of electronic and thermal Energies= -311.290049 Sum of electronic and thermal Enthalpies= -311.289104 Sum of electronic and thermal Free Energies= -311.333156 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.576 35.309 92.714 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.751 Rotational 0.889 2.981 27.575 Vibrational 116.798 29.347 25.389 Vibration 1 0.596 1.976 4.675 Vibration 2 0.609 1.933 3.110 Vibration 3 0.627 1.873 2.376 Vibration 4 0.637 1.841 2.139 Vibration 5 0.668 1.745 1.660 Vibration 6 0.675 1.726 1.588 Vibration 7 0.676 1.723 1.575 Vibration 8 0.690 1.681 1.440 Vibration 9 0.710 1.623 1.279 Vibration 10 0.751 1.511 1.036 Vibration 11 0.783 1.426 0.890 Vibration 12 0.822 1.328 0.752 Vibration 13 0.864 1.229 0.635 Vibration 14 0.899 1.153 0.557 Q Log10(Q) Ln(Q) Total Bot 0.815609D-67 -67.088518 -154.477022 Total V=0 0.244878D+16 15.388949 35.434364 Vib (Bot) 0.860849D-80 -80.065073 -184.356643 Vib (Bot) 1 0.384489D+01 0.584884 1.346746 Vib (Bot) 2 0.171166D+01 0.233418 0.537464 Vib (Bot) 3 0.114652D+01 0.059381 0.136731 Vib (Bot) 4 0.100070D+01 0.000302 0.000695 Vib (Bot) 5 0.746398D+00 -0.127030 -0.292497 Vib (Bot) 6 0.712091D+00 -0.147465 -0.339550 Vib (Bot) 7 0.705925D+00 -0.151241 -0.348246 Vib (Bot) 8 0.643974D+00 -0.191132 -0.440097 Vib (Bot) 9 0.574201D+00 -0.240936 -0.554776 Vib (Bot) 10 0.474385D+00 -0.323869 -0.745735 Vib (Bot) 11 0.417320D+00 -0.379530 -0.873901 Vib (Bot) 12 0.364365D+00 -0.438463 -1.009599 Vib (Bot) 13 0.320053D+00 -0.494778 -1.139269 Vib (Bot) 14 0.290133D+00 -0.537403 -1.237417 Vib (V=0) 0.258461D+03 2.412394 5.554743 Vib (V=0) 1 0.437727D+01 0.641203 1.476425 Vib (V=0) 2 0.228319D+01 0.358543 0.825576 Vib (V=0) 3 0.175080D+01 0.243237 0.560074 Vib (V=0) 4 0.161866D+01 0.209155 0.481596 Vib (V=0) 5 0.139839D+01 0.145629 0.335324 Vib (V=0) 6 0.137010D+01 0.136752 0.314883 Vib (V=0) 7 0.136506D+01 0.135152 0.311199 Vib (V=0) 8 0.131529D+01 0.119022 0.274059 Vib (V=0) 9 0.126138D+01 0.100848 0.232210 Vib (V=0) 10 0.118923D+01 0.075267 0.173308 Vib (V=0) 11 0.115127D+01 0.061178 0.140868 Vib (V=0) 12 0.111868D+01 0.048705 0.112147 Vib (V=0) 13 0.109366D+01 0.038883 0.089531 Vib (V=0) 14 0.107808D+01 0.032651 0.075182 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.399539D+08 7.601559 17.503236 Rotational 0.237135D+06 5.374996 12.376385 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019640 0.000052999 0.000014051 2 6 0.000015510 -0.000003354 -0.000008217 3 1 -0.000001696 -0.000001096 0.000025211 4 1 -0.000007414 -0.000017853 -0.000001951 5 1 -0.000004177 -0.000027404 -0.000002275 6 6 0.000013189 -0.000003320 -0.000011592 7 1 -0.000024159 -0.000000763 -0.000007446 8 1 0.000000369 -0.000027471 0.000004334 9 1 -0.000001000 -0.000017949 0.000007374 10 6 -0.000023285 -0.000058053 0.000015424 11 6 0.000012606 -0.000010498 -0.000008778 12 1 0.000015849 0.000014156 -0.000010757 13 1 0.000004745 0.000032859 -0.000018333 14 1 0.000019129 0.000032646 0.000002580 15 6 -0.000023552 0.000047597 0.000016686 16 1 0.000017966 -0.000000250 -0.000019946 17 1 0.000025049 -0.000000355 -0.000009648 18 1 0.000020557 -0.000004275 -0.000014184 19 8 -0.000021134 0.000000179 0.000014539 20 1 -0.000018912 -0.000007795 0.000012929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058053 RMS 0.000019139 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057578 RMS 0.000014070 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 --- 0.00082 0.00173 0.00213 0.00307 0.00321 Eigenvalues --- 0.00511 0.02059 0.04283 0.04537 0.04603 Eigenvalues --- 0.04670 0.04744 0.04817 0.04892 0.05224 Eigenvalues --- 0.05240 0.05452 0.05908 0.11161 0.12007 Eigenvalues --- 0.12221 0.12236 0.12297 0.12557 0.13167 Eigenvalues --- 0.13202 0.14711 0.14988 0.15682 0.15720 Eigenvalues --- 0.16755 0.16977 0.18960 0.19999 0.24396 Eigenvalues --- 0.25526 0.26803 0.31869 0.33028 0.33066 Eigenvalues --- 0.33140 0.34311 0.34419 0.34465 0.34890 Eigenvalues --- 0.34948 0.35291 0.35463 0.35613 0.36124 Eigenvalues --- 0.36507 0.37736 0.40289 0.50590 Angle between quadratic step and forces= 60.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023436 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.80D-09 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94815 0.00000 0.00000 0.00002 0.00002 2.94816 R2 2.94815 0.00000 0.00000 0.00002 0.00002 2.94816 R3 2.80103 0.00002 0.00000 0.00008 0.00008 2.80111 R4 2.67104 -0.00002 0.00000 -0.00010 -0.00010 2.67094 R5 2.06437 0.00001 0.00000 0.00002 0.00002 2.06439 R6 2.06780 -0.00001 0.00000 -0.00002 -0.00002 2.06779 R7 2.06211 0.00001 0.00000 0.00003 0.00003 2.06214 R8 2.06437 0.00001 0.00000 0.00002 0.00002 2.06439 R9 2.06211 0.00001 0.00000 0.00003 0.00003 2.06214 R10 2.06780 -0.00001 0.00000 -0.00002 -0.00002 2.06779 R11 2.75581 0.00005 0.00000 0.00012 0.00012 2.75593 R12 2.76973 -0.00004 0.00000 -0.00011 -0.00011 2.76961 R13 2.05732 0.00001 0.00000 0.00002 0.00002 2.05734 R14 2.08237 0.00002 0.00000 0.00007 0.00007 2.08244 R15 2.08237 0.00002 0.00000 0.00007 0.00007 2.08244 R16 2.08131 0.00001 0.00000 0.00004 0.00004 2.08134 R17 2.08131 0.00001 0.00000 0.00004 0.00004 2.08134 R18 2.05561 -0.00001 0.00000 -0.00005 -0.00005 2.05556 R19 1.83531 -0.00000 0.00000 -0.00001 -0.00001 1.83530 A1 1.93496 0.00001 0.00000 -0.00004 -0.00004 1.93493 A2 1.89575 -0.00001 0.00000 -0.00010 -0.00010 1.89565 A3 1.92650 -0.00000 0.00000 0.00006 0.00006 1.92656 A4 1.89575 -0.00001 0.00000 -0.00010 -0.00010 1.89565 A5 1.92650 -0.00000 0.00000 0.00006 0.00006 1.92656 A6 1.88308 0.00002 0.00000 0.00012 0.00012 1.88320 A7 1.92511 0.00003 0.00000 0.00021 0.00021 1.92531 A8 1.86688 -0.00001 0.00000 -0.00007 -0.00007 1.86681 A9 1.96394 -0.00002 0.00000 -0.00007 -0.00007 1.96387 A10 1.90023 -0.00001 0.00000 -0.00002 -0.00002 1.90021 A11 1.91374 -0.00001 0.00000 -0.00004 -0.00004 1.91371 A12 1.89218 0.00001 0.00000 -0.00001 -0.00001 1.89217 A13 1.92511 0.00003 0.00000 0.00021 0.00021 1.92531 A14 1.96394 -0.00002 0.00000 -0.00007 -0.00007 1.96387 A15 1.86688 -0.00001 0.00000 -0.00007 -0.00007 1.86681 A16 1.91374 -0.00001 0.00000 -0.00004 -0.00004 1.91371 A17 1.90023 -0.00001 0.00000 -0.00002 -0.00002 1.90021 A18 1.89218 0.00001 0.00000 -0.00001 -0.00001 1.89217 A19 2.07723 0.00003 0.00000 0.00005 0.00005 2.07729 A20 2.11983 -0.00006 0.00000 -0.00016 -0.00016 2.11968 A21 2.08612 0.00002 0.00000 0.00010 0.00010 2.08622 A22 1.99030 0.00000 0.00000 0.00004 0.00004 1.99034 A23 1.88582 0.00001 0.00000 0.00006 0.00006 1.88588 A24 1.88582 0.00001 0.00000 0.00006 0.00006 1.88588 A25 1.94870 -0.00001 0.00000 -0.00004 -0.00004 1.94866 A26 1.94870 -0.00001 0.00000 -0.00004 -0.00004 1.94866 A27 1.79269 -0.00001 0.00000 -0.00009 -0.00009 1.79260 A28 1.88457 -0.00001 0.00000 -0.00003 -0.00003 1.88454 A29 1.88457 -0.00001 0.00000 -0.00003 -0.00003 1.88454 A30 2.01583 -0.00000 0.00000 0.00004 0.00004 2.01587 A31 1.81747 0.00000 0.00000 -0.00009 -0.00009 1.81738 A32 1.92515 0.00001 0.00000 0.00005 0.00005 1.92520 A33 1.92515 0.00001 0.00000 0.00005 0.00005 1.92520 A34 1.89133 -0.00002 0.00000 -0.00007 -0.00007 1.89126 D1 -3.12229 -0.00001 0.00000 0.00014 0.00014 -3.12215 D2 -1.05827 -0.00000 0.00000 0.00018 0.00018 -1.05808 D3 1.01780 -0.00001 0.00000 0.00008 0.00008 1.01789 D4 1.07921 0.00001 0.00000 0.00035 0.00035 1.07956 D5 -3.13995 0.00002 0.00000 0.00039 0.00039 -3.13955 D6 -1.06388 0.00001 0.00000 0.00030 0.00030 -1.06359 D7 -0.98202 -0.00000 0.00000 0.00023 0.00023 -0.98179 D8 1.08201 0.00000 0.00000 0.00027 0.00027 1.08228 D9 -3.12511 -0.00001 0.00000 0.00017 0.00017 -3.12494 D10 3.12229 0.00001 0.00000 -0.00014 -0.00014 3.12215 D11 -1.01780 0.00001 0.00000 -0.00008 -0.00008 -1.01789 D12 1.05827 0.00000 0.00000 -0.00018 -0.00018 1.05808 D13 -1.07921 -0.00001 0.00000 -0.00035 -0.00035 -1.07956 D14 1.06388 -0.00001 0.00000 -0.00030 -0.00030 1.06359 D15 3.13995 -0.00002 0.00000 -0.00039 -0.00039 3.13955 D16 0.98202 0.00000 0.00000 -0.00023 -0.00023 0.98179 D17 3.12511 0.00001 0.00000 -0.00017 -0.00017 3.12494 D18 -1.08201 -0.00000 0.00000 -0.00027 -0.00027 -1.08228 D19 -2.08855 -0.00000 0.00000 -0.00008 -0.00008 -2.08863 D20 1.05304 -0.00000 0.00000 -0.00008 -0.00008 1.05296 D21 2.08855 0.00000 0.00000 0.00008 0.00008 2.08863 D22 -1.05304 0.00000 0.00000 0.00008 0.00008 -1.05296 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -1.07261 -0.00000 0.00000 -0.00002 -0.00002 -1.07263 D26 1.07261 0.00000 0.00000 0.00002 0.00002 1.07263 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.96399 0.00000 0.00000 0.00002 0.00002 -0.96397 D30 0.96399 -0.00000 0.00000 -0.00002 -0.00002 0.96397 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 2.17760 0.00000 0.00000 0.00002 0.00002 2.17762 D33 -2.17760 -0.00000 0.00000 -0.00002 -0.00002 -2.17762 D34 2.16389 0.00000 0.00000 0.00007 0.00007 2.16396 D35 -2.16389 -0.00000 0.00000 -0.00007 -0.00007 -2.16396 D36 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D37 -0.97770 0.00000 0.00000 0.00007 0.00007 -0.97763 D38 0.97770 -0.00000 0.00000 -0.00007 -0.00007 0.97763 D39 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000739 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-4.115139D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5601 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5601 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4822 -DE/DX = 0.0 ! ! R4 R(1,19) 1.4135 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0924 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0942 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0924 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0912 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0942 -DE/DX = 0.0 ! ! R11 R(10,11) 1.4583 -DE/DX = 0.0001 ! ! R12 R(10,15) 1.4657 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0887 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1019 -DE/DX = 0.0 ! ! R15 R(11,14) 1.1019 -DE/DX = 0.0 ! ! R16 R(15,16) 1.1014 -DE/DX = 0.0 ! ! R17 R(15,17) 1.1014 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0878 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9712 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8652 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.6183 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.3805 -DE/DX = 0.0 ! ! A4 A(6,1,10) 108.6183 -DE/DX = 0.0 ! ! A5 A(6,1,19) 110.3805 -DE/DX = 0.0 ! ! A6 A(10,1,19) 107.8926 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.3004 -DE/DX = 0.0 ! ! A8 A(1,2,4) 106.9641 -DE/DX = 0.0 ! ! A9 A(1,2,5) 112.5257 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.8754 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.6494 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.4142 -DE/DX = 0.0 ! ! A13 A(1,6,7) 110.3004 -DE/DX = 0.0 ! ! A14 A(1,6,8) 112.5257 -DE/DX = 0.0 ! ! A15 A(1,6,9) 106.9641 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.6494 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.8754 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.4142 -DE/DX = 0.0 ! ! A19 A(1,10,11) 119.0168 -DE/DX = 0.0 ! ! A20 A(1,10,15) 121.4575 -DE/DX = -0.0001 ! ! A21 A(11,10,15) 119.5257 -DE/DX = 0.0 ! ! A22 A(10,11,12) 114.0358 -DE/DX = 0.0 ! ! A23 A(10,11,13) 108.0496 -DE/DX = 0.0 ! ! A24 A(10,11,14) 108.0496 -DE/DX = 0.0 ! ! A25 A(12,11,13) 111.6521 -DE/DX = 0.0 ! ! A26 A(12,11,14) 111.6521 -DE/DX = 0.0 ! ! A27 A(13,11,14) 102.7134 -DE/DX = 0.0 ! ! A28 A(10,15,16) 107.9779 -DE/DX = 0.0 ! ! A29 A(10,15,17) 107.9779 -DE/DX = 0.0 ! ! A30 A(10,15,18) 115.4988 -DE/DX = 0.0 ! ! A31 A(16,15,17) 104.1335 -DE/DX = 0.0 ! ! A32 A(16,15,18) 110.3031 -DE/DX = 0.0 ! ! A33 A(17,15,18) 110.3031 -DE/DX = 0.0 ! ! A34 A(1,19,20) 108.3654 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -178.8941 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.6343 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 58.3157 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 61.8344 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -179.9058 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -60.9559 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) -56.2655 -DE/DX = 0.0 ! ! D8 D(19,1,2,4) 61.9943 -DE/DX = 0.0 ! ! D9 D(19,1,2,5) -179.0557 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 178.8941 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -58.3157 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 60.6343 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -61.8344 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 60.9559 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 179.9058 -DE/DX = 0.0 ! ! D16 D(19,1,6,7) 56.2655 -DE/DX = 0.0 ! ! D17 D(19,1,6,8) 179.0557 -DE/DX = 0.0 ! ! D18 D(19,1,6,9) -61.9943 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -119.665 -DE/DX = 0.0 ! ! D20 D(2,1,10,15) 60.335 -DE/DX = 0.0 ! ! D21 D(6,1,10,11) 119.665 -DE/DX = 0.0 ! ! D22 D(6,1,10,15) -60.335 -DE/DX = 0.0 ! ! D23 D(19,1,10,11) 0.0 -DE/DX = 0.0 ! ! D24 D(19,1,10,15) 180.0 -DE/DX = 0.0 ! ! D25 D(2,1,19,20) -61.456 -DE/DX = 0.0 ! ! D26 D(6,1,19,20) 61.456 -DE/DX = 0.0 ! ! D27 D(10,1,19,20) 180.0 -DE/DX = 0.0 ! ! D28 D(1,10,11,12) 180.0 -DE/DX = 0.0 ! ! D29 D(1,10,11,13) -55.2327 -DE/DX = 0.0 ! ! D30 D(1,10,11,14) 55.2327 -DE/DX = 0.0 ! ! D31 D(15,10,11,12) 0.0 -DE/DX = 0.0 ! ! D32 D(15,10,11,13) 124.7673 -DE/DX = 0.0 ! ! D33 D(15,10,11,14) -124.7673 -DE/DX = 0.0 ! ! D34 D(1,10,15,16) 123.982 -DE/DX = 0.0 ! ! D35 D(1,10,15,17) -123.982 -DE/DX = 0.0 ! ! D36 D(1,10,15,18) 0.0 -DE/DX = 0.0 ! ! D37 D(11,10,15,16) -56.018 -DE/DX = 0.0 ! ! D38 D(11,10,15,17) 56.018 -DE/DX = 0.0 ! ! D39 D(11,10,15,18) 180.0 -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 0.924354D+00 0.234947D+01 0.783700D+01 x -0.346456D-02 -0.880603D-02 -0.293738D-01 y -0.924321D+00 -0.234939D+01 -0.783672D+01 z -0.705620D-02 -0.179351D-01 -0.598250D-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 0.860451D+02 0.127506D+02 0.141869D+02 aniso 0.243082D+02 0.360210D+01 0.400788D+01 xx 0.850249D+02 0.125994D+02 0.140187D+02 yx -0.529222D+01 -0.784226D+00 -0.872569D+00 yy 0.949395D+02 0.140686D+02 0.156534D+02 zx -0.910254D+01 -0.134886D+01 -0.150081D+01 zy 0.387585D+01 0.574342D+00 0.639041D+00 zz 0.781710D+02 0.115837D+02 0.128887D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00088248 -0.00061191 -0.00121165 6 0.00976262 2.94743156 -0.02407505 1 1.94799044 3.65767008 -0.04520758 1 -0.93888557 3.54015078 -1.76320024 1 -1.00646459 3.75294319 1.57927362 6 -2.75690261 -1.04256228 -0.02407505 1 -2.74247897 -3.10677103 -0.04520758 1 -3.86758600 -0.37327223 1.57927362 1 -3.64460752 -0.36195264 -1.76320024 6 1.26998233 -0.88060686 2.33561799 6 3.52782240 -2.44619515 2.12214152 1 4.33397426 -3.00518156 3.93051077 1 3.05779654 -4.09945488 0.94653092 1 4.91133246 -1.42634618 0.94653092 6 0.30508537 -0.21154646 4.84414903 1 -0.03056129 -1.97642325 5.89504484 1 1.84024255 0.72158868 5.89504484 1 -1.38411159 0.95974419 4.85906983 8 1.37171757 -0.95115017 -2.08728929 1 0.55058179 -0.38177390 -3.62673915 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.924354D+00 0.234947D+01 0.783700D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.924354D+00 0.234947D+01 0.783700D+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 0.860451D+02 0.127506D+02 0.141869D+02 aniso 0.243082D+02 0.360210D+01 0.400788D+01 xx 0.849966D+02 0.125952D+02 0.140140D+02 yx -0.910186D+01 -0.134876D+01 -0.150069D+01 yy 0.781814D+02 0.115853D+02 0.128904D+02 zx 0.538472D+01 0.797933D+00 0.887820D+00 zy -0.373377D+01 -0.553287D+00 -0.615615D+00 zz 0.949574D+02 0.140712D+02 0.156564D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C6H13O1(1+)\BESSELMAN\01-Aug -2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C6H13O(+1) pinacol rearrangement cation 1 Cs\\1,1\C,0.0004706 073,0.0006418595,-0.0003171532\C,-0.0006768654,0.00083576,1.5597738264 \H,1.0235970447,0.0052807611,1.9395319281\H,-0.5004079805,0.9206139711 ,1.8785597315\H,-0.543223509,-0.8488059968,1.9775244071\C,-1.456737978 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IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 14 minutes 21.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 12.5 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 1 11:29:33 2020.