Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556910/Gau-15972.inp" -scrdir="/scratch/webmo-13362/556910/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15973. 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). 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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 18-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- C6H10O cyclohexanone in water ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 O 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.51839 B2 1.51839 B3 1.53436 B4 1.53537 B5 1.53436 B6 1.11635 B7 1.1163 B8 1.11609 B9 1.11672 B10 1.1163 B11 1.11635 B12 1.11514 B13 1.11577 B14 1.21013 B15 1.11514 B16 1.11577 A1 115.86211 A2 111.23762 A3 111.16875 A4 111.23762 A5 109.85261 A6 109.3261 A7 109.57857 A8 109.82182 A9 109.3261 A10 109.85261 A11 107.59103 A12 109.99679 A13 122.03421 A14 107.59103 A15 109.99679 D1 49.46824 D2 -52.47134 D3 -49.46824 D4 174.57295 D5 -68.28666 D6 63.36087 D7 -179.24376 D8 68.28666 D9 -174.57295 D10 -71.03252 D11 172.05817 D12 133.50599 D13 71.03252 D14 -172.05817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5184 estimate D2E/DX2 ! ! R2 R(1,6) 1.5344 estimate D2E/DX2 ! ! R3 R(1,16) 1.1151 estimate D2E/DX2 ! ! R4 R(1,17) 1.1158 estimate D2E/DX2 ! ! R5 R(2,3) 1.5184 estimate D2E/DX2 ! ! R6 R(2,15) 1.2101 estimate D2E/DX2 ! ! R7 R(3,4) 1.5344 estimate D2E/DX2 ! ! R8 R(3,13) 1.1151 estimate D2E/DX2 ! ! R9 R(3,14) 1.1158 estimate D2E/DX2 ! ! R10 R(4,5) 1.5354 estimate D2E/DX2 ! ! R11 R(4,11) 1.1163 estimate D2E/DX2 ! ! R12 R(4,12) 1.1163 estimate D2E/DX2 ! ! R13 R(5,6) 1.5354 estimate D2E/DX2 ! ! R14 R(5,9) 1.1161 estimate D2E/DX2 ! ! R15 R(5,10) 1.1167 estimate D2E/DX2 ! ! R16 R(6,7) 1.1163 estimate D2E/DX2 ! ! R17 R(6,8) 1.1163 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.2376 estimate D2E/DX2 ! ! A2 A(2,1,16) 107.591 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.9968 estimate D2E/DX2 ! ! A4 A(6,1,16) 109.9672 estimate D2E/DX2 ! ! A5 A(6,1,17) 110.3591 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.5812 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.8621 estimate D2E/DX2 ! ! A8 A(1,2,15) 122.0342 estimate D2E/DX2 ! ! A9 A(3,2,15) 122.0342 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.2376 estimate D2E/DX2 ! ! A11 A(2,3,13) 107.591 estimate D2E/DX2 ! ! A12 A(2,3,14) 109.9968 estimate D2E/DX2 ! ! A13 A(4,3,13) 109.9672 estimate D2E/DX2 ! ! A14 A(4,3,14) 110.3591 estimate D2E/DX2 ! ! A15 A(13,3,14) 107.5812 estimate D2E/DX2 ! ! A16 A(3,4,5) 111.1687 estimate D2E/DX2 ! ! A17 A(3,4,11) 109.3261 estimate D2E/DX2 ! ! A18 A(3,4,12) 109.8526 estimate D2E/DX2 ! ! A19 A(5,4,11) 109.3004 estimate D2E/DX2 ! ! A20 A(5,4,12) 110.0888 estimate D2E/DX2 ! ! A21 A(11,4,12) 107.0074 estimate D2E/DX2 ! ! A22 A(4,5,6) 110.8531 estimate D2E/DX2 ! ! A23 A(4,5,9) 109.5786 estimate D2E/DX2 ! ! A24 A(4,5,10) 109.8218 estimate D2E/DX2 ! ! A25 A(6,5,9) 109.5786 estimate D2E/DX2 ! ! A26 A(6,5,10) 109.8218 estimate D2E/DX2 ! ! A27 A(9,5,10) 107.1101 estimate D2E/DX2 ! ! A28 A(1,6,5) 111.1687 estimate D2E/DX2 ! ! A29 A(1,6,7) 109.8526 estimate D2E/DX2 ! ! A30 A(1,6,8) 109.3261 estimate D2E/DX2 ! ! A31 A(5,6,7) 110.0888 estimate D2E/DX2 ! ! A32 A(5,6,8) 109.3004 estimate D2E/DX2 ! ! A33 A(7,6,8) 107.0074 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -49.4682 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 133.506 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 71.0325 estimate D2E/DX2 ! ! D4 D(16,1,2,15) -105.9933 estimate D2E/DX2 ! ! D5 D(17,1,2,3) -172.0582 estimate D2E/DX2 ! ! D6 D(17,1,2,15) 10.9161 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 52.4713 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 174.573 estimate D2E/DX2 ! ! D9 D(2,1,6,8) -68.2867 estimate D2E/DX2 ! ! D10 D(16,1,6,5) -66.6182 estimate D2E/DX2 ! ! D11 D(16,1,6,7) 55.4834 estimate D2E/DX2 ! ! D12 D(16,1,6,8) 172.6238 estimate D2E/DX2 ! ! D13 D(17,1,6,5) 174.8522 estimate D2E/DX2 ! ! D14 D(17,1,6,7) -63.0462 estimate D2E/DX2 ! ! D15 D(17,1,6,8) 54.0942 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 49.4682 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -71.0325 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 172.0582 estimate D2E/DX2 ! ! D19 D(15,2,3,4) -133.506 estimate D2E/DX2 ! ! D20 D(15,2,3,13) 105.9933 estimate D2E/DX2 ! ! D21 D(15,2,3,14) -10.9161 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -52.4713 estimate D2E/DX2 ! ! D23 D(2,3,4,11) 68.2867 estimate D2E/DX2 ! ! D24 D(2,3,4,12) -174.573 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 66.6182 estimate D2E/DX2 ! ! D26 D(13,3,4,11) -172.6238 estimate D2E/DX2 ! ! D27 D(13,3,4,12) -55.4834 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -174.8522 estimate D2E/DX2 ! ! D29 D(14,3,4,11) -54.0942 estimate D2E/DX2 ! ! D30 D(14,3,4,12) 63.0462 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 57.7084 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -63.3609 estimate D2E/DX2 ! ! D33 D(3,4,5,10) 179.2438 estimate D2E/DX2 ! ! D34 D(11,4,5,6) -63.0647 estimate D2E/DX2 ! ! D35 D(11,4,5,9) 175.866 estimate D2E/DX2 ! ! D36 D(11,4,5,10) 58.4706 estimate D2E/DX2 ! ! D37 D(12,4,5,6) 179.6729 estimate D2E/DX2 ! ! D38 D(12,4,5,9) 58.6036 estimate D2E/DX2 ! ! D39 D(12,4,5,10) -58.7918 estimate D2E/DX2 ! ! D40 D(4,5,6,1) -57.7084 estimate D2E/DX2 ! ! D41 D(4,5,6,7) -179.6729 estimate D2E/DX2 ! ! D42 D(4,5,6,8) 63.0647 estimate D2E/DX2 ! ! D43 D(9,5,6,1) 63.3609 estimate D2E/DX2 ! ! D44 D(9,5,6,7) -58.6036 estimate D2E/DX2 ! ! D45 D(9,5,6,8) -175.866 estimate D2E/DX2 ! ! D46 D(10,5,6,1) -179.2438 estimate D2E/DX2 ! ! D47 D(10,5,6,7) 58.7918 estimate D2E/DX2 ! ! D48 D(10,5,6,8) -58.4706 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 102 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.518389 3 6 0 1.366317 0.000000 2.180721 4 6 0 2.271871 1.086984 1.586835 5 6 0 2.333582 0.981992 0.056298 6 6 0 0.929415 1.086984 -0.555802 7 1 0 0.988466 1.003235 -1.667438 8 1 0 0.501111 2.091999 -0.326372 9 1 0 2.796044 0.008425 -0.233454 10 1 0 2.986388 1.790462 -0.352713 11 1 0 1.878590 2.091999 1.872164 12 1 0 3.297931 1.003235 2.018602 13 1 0 1.820296 -1.005280 2.016828 14 1 0 1.256683 0.144869 3.281601 15 8 0 -1.024483 -0.053229 2.160273 16 1 0 0.345507 -1.005280 -0.337019 17 1 0 -1.038446 0.144869 -0.381557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518389 0.000000 3 C 2.573396 1.518389 0.000000 4 C 2.976739 2.519447 1.534360 0.000000 5 C 2.532407 2.923633 2.532407 1.535375 0.000000 6 C 1.534360 2.519447 2.976739 2.528454 1.535375 7 H 2.182634 3.483251 3.994694 3.499205 2.186562 8 H 2.175797 2.833852 3.377952 2.793923 2.176351 9 H 2.805786 3.299528 2.805785 2.179794 1.116092 10 H 3.499810 3.952884 3.499810 2.183406 1.116722 11 H 3.377952 2.833852 2.175797 1.116305 2.176351 12 H 3.994694 3.483251 2.182634 1.116349 2.186562 13 H 2.896836 2.138341 1.115143 2.183204 2.838378 14 H 3.516980 2.170059 1.115770 2.188703 3.501867 15 O 2.391480 1.210129 2.391480 3.534807 4.095729 16 H 1.115143 2.138341 2.896836 3.433607 2.838378 17 H 1.115770 2.170059 3.516980 3.964889 3.501867 6 7 8 9 10 6 C 0.000000 7 H 1.116349 0.000000 8 H 1.116305 1.794820 0.000000 9 H 2.179794 2.512627 3.101069 0.000000 10 H 2.183406 2.517920 2.503641 1.796137 0.000000 11 H 2.793923 3.808741 2.594419 3.101069 2.503641 12 H 3.499205 4.349772 3.808741 2.512627 2.517920 13 H 3.433607 4.277836 4.101703 2.653950 3.845863 14 H 3.964889 5.030081 4.168894 3.839774 4.348344 15 O 3.534807 4.451904 3.621166 4.508897 5.079506 16 H 2.183204 2.493499 3.101203 2.653950 3.845863 17 H 2.188703 2.549245 2.482861 3.839774 4.348344 11 12 13 14 15 11 H 0.000000 12 H 1.794820 0.000000 13 H 3.101203 2.493499 0.000000 14 H 2.482861 2.549245 1.800042 0.000000 15 O 3.621166 4.451904 3.003289 2.549576 0.000000 16 H 4.101703 4.277836 2.777696 3.904804 3.003289 17 H 4.168894 5.030081 3.904804 4.322771 2.549576 16 17 16 H 0.000000 17 H 1.800042 0.000000 Stoichiometry C6H10O Framework group CS[SG(C2H2O),X(C4H8)] Deg. of freedom 25 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 0.151135 0.497108 1.286698 2 6 0 -0.420042 1.066030 0.000000 3 6 0 0.151135 0.497108 -1.286698 4 6 0 0.151135 -1.037087 -1.264227 5 6 0 0.838026 -1.573078 -0.000000 6 6 0 0.151135 -1.037087 1.264227 7 1 0 0.663859 -1.429580 2.174886 8 1 0 -0.901566 -1.407045 1.297210 9 1 0 1.911735 -1.268431 -0.000000 10 1 0 0.813283 -2.689526 -0.000000 11 1 0 -0.901566 -1.407045 -1.297210 12 1 0 0.663859 -1.429580 -2.174886 13 1 0 1.194785 0.876455 -1.388848 14 1 0 -0.431045 0.872518 -2.161385 15 8 0 -1.239030 1.956912 0.000000 16 1 0 1.194785 0.876455 1.388848 17 1 0 -0.431045 0.872518 2.161385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1826077 2.4989218 1.7423479 Standard basis: 6-31G(d) (6D, 7F) There are 75 symmetry adapted cartesian basis functions of A' symmetry. There are 50 symmetry adapted cartesian basis functions of A" symmetry. There are 75 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.7448732931 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.151135 0.497108 1.286698 2 C 2 1.9255 1.100 -0.420042 1.066030 0.000000 3 C 3 1.9255 1.100 0.151135 0.497108 -1.286698 4 C 4 1.9255 1.100 0.151135 -1.037087 -1.264227 5 C 5 1.9255 1.100 0.838026 -1.573078 -0.000000 6 C 6 1.9255 1.100 0.151135 -1.037087 1.264227 7 H 7 1.4430 1.100 0.663859 -1.429580 2.174886 8 H 8 1.4430 1.100 -0.901566 -1.407045 1.297210 9 H 9 1.4430 1.100 1.911735 -1.268431 -0.000000 10 H 10 1.4430 1.100 0.813283 -2.689526 -0.000000 11 H 11 1.4430 1.100 -0.901566 -1.407045 -1.297210 12 H 12 1.4430 1.100 0.663859 -1.429580 -2.174886 13 H 13 1.4430 1.100 1.194785 0.876455 -1.388848 14 H 14 1.4430 1.100 -0.431045 0.872518 -2.161385 15 O 15 1.7500 1.100 -1.239030 1.956912 0.000000 16 H 16 1.4430 1.100 1.194785 0.876455 1.388848 17 H 17 1.4430 1.100 -0.431045 0.872518 2.161385 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.49D-03 NBF= 75 50 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 75 50 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=46573498. 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= 4884528. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 477. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1240 204. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 477. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1252 1238. Error on total polarization charges = 0.00732 SCF Done: E(RB3LYP) = -309.894206398 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0101 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13896 -10.27317 -10.19053 -10.19052 -10.19019 Alpha occ. eigenvalues -- -10.19019 -10.18550 -1.04292 -0.82645 -0.74965 Alpha occ. eigenvalues -- -0.71835 -0.61827 -0.58257 -0.52616 -0.47139 Alpha occ. eigenvalues -- -0.45469 -0.44296 -0.43446 -0.41499 -0.39974 Alpha occ. eigenvalues -- -0.38460 -0.35750 -0.35126 -0.32475 -0.32032 Alpha occ. eigenvalues -- -0.31921 -0.24092 Alpha virt. eigenvalues -- -0.01540 0.09012 0.11236 0.12860 0.14345 Alpha virt. eigenvalues -- 0.15914 0.16279 0.16483 0.16968 0.17662 Alpha virt. eigenvalues -- 0.18703 0.21417 0.23419 0.23647 0.26670 Alpha virt. eigenvalues -- 0.27514 0.32289 0.35066 0.52310 0.52558 Alpha virt. eigenvalues -- 0.53891 0.54610 0.56317 0.59346 0.60068 Alpha virt. eigenvalues -- 0.63504 0.64566 0.66135 0.69368 0.71108 Alpha virt. eigenvalues -- 0.74197 0.74980 0.76092 0.81497 0.82001 Alpha virt. eigenvalues -- 0.84389 0.84772 0.86960 0.87349 0.88431 Alpha virt. eigenvalues -- 0.91828 0.92543 0.93300 0.93849 0.95272 Alpha virt. eigenvalues -- 0.98377 1.05164 1.09066 1.10790 1.16772 Alpha virt. eigenvalues -- 1.21402 1.35477 1.37565 1.40034 1.49437 Alpha virt. eigenvalues -- 1.51570 1.56403 1.64955 1.69749 1.70214 Alpha virt. eigenvalues -- 1.74655 1.77919 1.81706 1.83133 1.84400 Alpha virt. eigenvalues -- 1.88612 1.93358 1.93632 1.96082 1.99563 Alpha virt. eigenvalues -- 2.01985 2.05667 2.07216 2.13363 2.14763 Alpha virt. eigenvalues -- 2.23487 2.30041 2.31737 2.34821 2.36284 Alpha virt. eigenvalues -- 2.37842 2.44161 2.47831 2.58106 2.60965 Alpha virt. eigenvalues -- 2.62404 2.69859 2.73098 2.76574 2.97423 Alpha virt. eigenvalues -- 3.01739 3.98282 4.11608 4.25307 4.25514 Alpha virt. eigenvalues -- 4.52030 4.55080 4.58633 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.301925 0.338444 -0.129496 -0.003779 -0.045134 0.326396 2 C 0.338444 4.437706 0.338444 -0.022786 -0.016285 -0.022786 3 C -0.129496 0.338444 5.301925 0.326396 -0.045134 -0.003779 4 C -0.003779 -0.022786 0.326396 5.032772 0.375917 -0.048456 5 C -0.045134 -0.016285 -0.045134 0.375917 5.012071 0.375917 6 C 0.326396 -0.022786 -0.003779 -0.048456 0.375917 5.032772 7 H -0.028203 0.003145 -0.000237 0.004892 -0.030119 0.366325 8 H -0.042647 -0.003409 0.000449 -0.005431 -0.039620 0.375990 9 H -0.002869 -0.001986 -0.002869 -0.042108 0.374057 -0.042108 10 H 0.004550 0.000406 0.004550 -0.031411 0.366305 -0.031411 11 H 0.000449 -0.003409 -0.042647 0.375990 -0.039620 -0.005431 12 H -0.000237 0.003145 -0.028203 0.366325 -0.030119 0.004892 13 H 0.003125 -0.028253 0.351606 -0.032957 -0.002998 -0.001360 14 H 0.005950 -0.025334 0.345306 -0.028069 0.004244 -0.000159 15 O -0.079887 0.588291 -0.079887 0.001741 0.000097 0.001741 16 H 0.351606 -0.028253 0.003125 -0.001360 -0.002998 -0.032957 17 H 0.345306 -0.025334 0.005950 -0.000159 0.004244 -0.028069 7 8 9 10 11 12 1 C -0.028203 -0.042647 -0.002869 0.004550 0.000449 -0.000237 2 C 0.003145 -0.003409 -0.001986 0.000406 -0.003409 0.003145 3 C -0.000237 0.000449 -0.002869 0.004550 -0.042647 -0.028203 4 C 0.004892 -0.005431 -0.042108 -0.031411 0.375990 0.366325 5 C -0.030119 -0.039620 0.374057 0.366305 -0.039620 -0.030119 6 C 0.366325 0.375990 -0.042108 -0.031411 -0.005431 0.004892 7 H 0.588049 -0.034182 -0.003628 -0.002612 0.000001 -0.000172 8 H -0.034182 0.594542 0.005405 -0.003675 0.004966 0.000001 9 H -0.003628 0.005405 0.599710 -0.033107 0.005405 -0.003628 10 H -0.002612 -0.003675 -0.033107 0.592843 -0.003675 -0.002612 11 H 0.000001 0.004966 0.005405 -0.003675 0.594542 -0.034182 12 H -0.000172 0.000001 -0.003628 -0.002612 -0.034182 0.588049 13 H -0.000010 0.000091 0.004467 -0.000018 0.005232 -0.006089 14 H 0.000015 -0.000040 -0.000012 -0.000151 -0.003371 -0.002470 15 O -0.000072 0.000337 -0.000014 0.000002 0.000337 -0.000072 16 H -0.006089 0.005232 0.004467 -0.000018 0.000091 -0.000010 17 H -0.002470 -0.003371 -0.000012 -0.000151 -0.000040 0.000015 13 14 15 16 17 1 C 0.003125 0.005950 -0.079887 0.351606 0.345306 2 C -0.028253 -0.025334 0.588291 -0.028253 -0.025334 3 C 0.351606 0.345306 -0.079887 0.003125 0.005950 4 C -0.032957 -0.028069 0.001741 -0.001360 -0.000159 5 C -0.002998 0.004244 0.000097 -0.002998 0.004244 6 C -0.001360 -0.000159 0.001741 -0.032957 -0.028069 7 H -0.000010 0.000015 -0.000072 -0.006089 -0.002470 8 H 0.000091 -0.000040 0.000337 0.005232 -0.003371 9 H 0.004467 -0.000012 -0.000014 0.004467 -0.000012 10 H -0.000018 -0.000151 0.000002 -0.000018 -0.000151 11 H 0.005232 -0.003371 0.000337 0.000091 -0.000040 12 H -0.006089 -0.002470 -0.000072 -0.000010 0.000015 13 H 0.559080 -0.025378 0.000951 0.000922 -0.000111 14 H -0.025378 0.572016 0.003657 -0.000111 -0.000147 15 O 0.000951 0.003657 8.051543 0.000951 0.003657 16 H 0.000922 -0.000111 0.000951 0.559080 -0.025378 17 H -0.000111 -0.000147 0.003657 -0.025378 0.572016 Mulliken charges: 1 1 C -0.345500 2 C 0.468256 3 C -0.345500 4 C -0.267518 5 C -0.260828 6 C -0.267518 7 H 0.145366 8 H 0.145364 9 H 0.138831 10 H 0.140185 11 H 0.145364 12 H 0.145366 13 H 0.171701 14 H 0.154051 15 O -0.493374 16 H 0.171701 17 H 0.154051 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019748 2 C 0.468256 3 C -0.019748 4 C 0.023213 5 C 0.018188 6 C 0.023213 15 O -0.493374 Electronic spatial extent (au): = 748.0061 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4992 Y= -2.7876 Z= -0.0000 Tot= 3.7439 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8797 YY= -49.0202 ZZ= -41.1453 XY= 5.4130 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1354 YY= -4.0051 ZZ= 3.8698 XY= 5.4130 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0689 YYY= -9.1650 ZZZ= -0.0000 XYY= 9.8076 XXY= -4.0171 XXZ= -0.0000 XZZ= -0.6693 YZZ= 2.6291 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.5184 YYYY= -473.7703 ZZZZ= -349.2631 XXXY= 86.3991 XXXZ= 0.0000 YYYX= 97.2529 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -116.0356 XXZZ= -85.3379 YYZZ= -133.7684 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 23.1560 N-N= 3.087448732931D+02 E-N=-1.337202260842D+03 KE= 3.067894241577D+02 Symmetry A' KE= 2.210028793288D+02 Symmetry A" KE= 8.578654482893D+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 -0.010371279 -0.002456723 -0.009125714 2 6 0.009812455 -0.007778886 -0.006147933 3 6 0.003687718 -0.002456723 0.013313257 4 6 0.012285545 0.007290698 0.002035853 5 6 0.009744932 0.003906248 -0.006105626 6 6 0.003527084 0.007290698 -0.011943157 7 1 -0.001852344 0.001589488 0.011907965 8 1 0.003946111 -0.009599456 -0.002790290 9 1 -0.003763146 0.009035079 0.002357776 10 1 -0.006389359 -0.009360913 0.004003213 11 1 0.004232153 -0.009599456 -0.002333750 12 1 -0.011523344 0.001589488 -0.003527511 13 1 -0.003241604 0.008456857 0.000640855 14 1 -0.001639563 -0.003866537 -0.012764838 15 8 -0.017235884 0.001369819 0.010799035 16 1 -0.001990681 0.008456857 0.002637400 17 1 0.010771205 -0.003866537 0.007043464 ------------------------------------------------------------------- Cartesian Forces: Max 0.017235884 RMS 0.007496768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020259084 RMS 0.004358606 Search for a local minimum. Step number 1 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00513 0.00526 0.00553 0.00844 0.02196 Eigenvalues --- 0.02630 0.03974 0.04150 0.04326 0.04840 Eigenvalues --- 0.04958 0.05532 0.05851 0.06048 0.06825 Eigenvalues --- 0.07994 0.08049 0.08053 0.08355 0.09177 Eigenvalues --- 0.09188 0.09515 0.12025 0.12403 0.16242 Eigenvalues --- 0.16626 0.22559 0.24949 0.27672 0.27992 Eigenvalues --- 0.28242 0.29024 0.30061 0.30143 0.31899 Eigenvalues --- 0.31937 0.31937 0.31942 0.31942 0.31963 Eigenvalues --- 0.31997 0.31997 0.32061 0.32061 0.99894 RFO step: Lambda=-5.91042354D-03 EMin= 5.12566101D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01759113 RMS(Int)= 0.00041331 Iteration 2 RMS(Cart)= 0.00034084 RMS(Int)= 0.00028546 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00028546 ClnCor: largest displacement from symmetrization is 2.21D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86934 0.00214 0.00000 0.00774 0.00788 2.87722 R2 2.89952 0.00502 0.00000 0.01693 0.01693 2.91645 R3 2.10732 -0.00904 0.00000 -0.02768 -0.02768 2.07964 R4 2.10850 -0.01294 0.00000 -0.03970 -0.03970 2.06880 R5 2.86934 0.00214 0.00000 0.00774 0.00788 2.87722 R6 2.28681 0.02026 0.00000 0.02016 0.02016 2.30697 R7 2.89952 0.00502 0.00000 0.01693 0.01693 2.91645 R8 2.10732 -0.00904 0.00000 -0.02768 -0.02768 2.07964 R9 2.10850 -0.01294 0.00000 -0.03970 -0.03970 2.06880 R10 2.90144 -0.00026 0.00000 -0.00175 -0.00189 2.89955 R11 2.10951 -0.01073 0.00000 -0.03298 -0.03298 2.07653 R12 2.10959 -0.01208 0.00000 -0.03712 -0.03712 2.07247 R13 2.90144 -0.00026 0.00000 -0.00175 -0.00189 2.89955 R14 2.10911 -0.01005 0.00000 -0.03088 -0.03088 2.07822 R15 2.11030 -0.01198 0.00000 -0.03687 -0.03687 2.07343 R16 2.10959 -0.01208 0.00000 -0.03712 -0.03712 2.07247 R17 2.10951 -0.01073 0.00000 -0.03298 -0.03298 2.07653 A1 1.94146 0.00270 0.00000 0.02289 0.02301 1.96448 A2 1.87782 -0.00013 0.00000 -0.00971 -0.00974 1.86807 A3 1.91981 -0.00352 0.00000 -0.02178 -0.02232 1.89749 A4 1.91929 -0.00227 0.00000 -0.01569 -0.01554 1.90375 A5 1.92613 0.00289 0.00000 0.02630 0.02631 1.95244 A6 1.87765 0.00015 0.00000 -0.00402 -0.00408 1.87357 A7 2.02218 -0.00368 0.00000 -0.00904 -0.01016 2.01202 A8 2.12990 0.00188 0.00000 0.00680 0.00521 2.13511 A9 2.12990 0.00188 0.00000 0.00680 0.00521 2.13511 A10 1.94146 0.00270 0.00000 0.02289 0.02301 1.96448 A11 1.87782 -0.00013 0.00000 -0.00971 -0.00974 1.86807 A12 1.91981 -0.00352 0.00000 -0.02178 -0.02232 1.89749 A13 1.91929 -0.00227 0.00000 -0.01569 -0.01554 1.90375 A14 1.92613 0.00289 0.00000 0.02630 0.02631 1.95244 A15 1.87765 0.00015 0.00000 -0.00402 -0.00408 1.87357 A16 1.94026 0.00032 0.00000 0.01059 0.01045 1.95071 A17 1.90810 -0.00042 0.00000 -0.00632 -0.00630 1.90180 A18 1.91729 -0.00015 0.00000 -0.00156 -0.00166 1.91563 A19 1.90765 0.00005 0.00000 -0.00464 -0.00457 1.90308 A20 1.92141 0.00058 0.00000 0.01050 0.01049 1.93190 A21 1.86763 -0.00042 0.00000 -0.00950 -0.00952 1.85811 A22 1.93475 -0.00018 0.00000 -0.00092 -0.00119 1.93356 A23 1.91251 -0.00027 0.00000 -0.00252 -0.00246 1.91004 A24 1.91675 0.00058 0.00000 0.00638 0.00645 1.92320 A25 1.91251 -0.00027 0.00000 -0.00252 -0.00246 1.91004 A26 1.91675 0.00058 0.00000 0.00638 0.00645 1.92320 A27 1.86942 -0.00045 0.00000 -0.00701 -0.00704 1.86239 A28 1.94026 0.00032 0.00000 0.01059 0.01045 1.95071 A29 1.91729 -0.00015 0.00000 -0.00156 -0.00166 1.91563 A30 1.90810 -0.00042 0.00000 -0.00632 -0.00630 1.90180 A31 1.92141 0.00058 0.00000 0.01050 0.01049 1.93190 A32 1.90765 0.00005 0.00000 -0.00464 -0.00457 1.90308 A33 1.86763 -0.00042 0.00000 -0.00950 -0.00952 1.85811 D1 -0.86338 0.00246 0.00000 0.04869 0.04851 -0.81487 D2 2.33012 0.00072 0.00000 -0.04917 -0.04929 2.28083 D3 1.23975 0.00121 0.00000 0.03690 0.03676 1.27651 D4 -1.84993 -0.00053 0.00000 -0.06096 -0.06104 -1.91097 D5 -3.00298 -0.00059 0.00000 0.01481 0.01499 -2.98799 D6 0.19052 -0.00234 0.00000 -0.08304 -0.08281 0.10771 D7 0.91580 0.00008 0.00000 -0.02133 -0.02150 0.89430 D8 3.04687 0.00092 0.00000 -0.00203 -0.00221 3.04466 D9 -1.19183 0.00008 0.00000 -0.01814 -0.01827 -1.21010 D10 -1.16271 -0.00000 0.00000 -0.01356 -0.01360 -1.17631 D11 0.96837 0.00084 0.00000 0.00574 0.00569 0.97405 D12 3.01285 0.00001 0.00000 -0.01037 -0.01037 3.00248 D13 3.05175 -0.00055 0.00000 -0.01507 -0.01488 3.03687 D14 -1.10036 0.00029 0.00000 0.00423 0.00441 -1.09596 D15 0.94412 -0.00054 0.00000 -0.01188 -0.01165 0.93247 D16 0.86338 -0.00246 0.00000 -0.04869 -0.04851 0.81487 D17 -1.23975 -0.00121 0.00000 -0.03690 -0.03676 -1.27651 D18 3.00298 0.00059 0.00000 -0.01481 -0.01499 2.98799 D19 -2.33012 -0.00072 0.00000 0.04917 0.04929 -2.28083 D20 1.84993 0.00053 0.00000 0.06096 0.06104 1.91097 D21 -0.19052 0.00234 0.00000 0.08304 0.08281 -0.10771 D22 -0.91580 -0.00008 0.00000 0.02133 0.02150 -0.89430 D23 1.19183 -0.00008 0.00000 0.01814 0.01827 1.21010 D24 -3.04687 -0.00092 0.00000 0.00203 0.00221 -3.04466 D25 1.16271 0.00000 0.00000 0.01356 0.01360 1.17631 D26 -3.01285 -0.00001 0.00000 0.01037 0.01037 -3.00248 D27 -0.96837 -0.00084 0.00000 -0.00574 -0.00569 -0.97405 D28 -3.05175 0.00055 0.00000 0.01507 0.01488 -3.03687 D29 -0.94412 0.00054 0.00000 0.01188 0.01165 -0.93247 D30 1.10036 -0.00029 0.00000 -0.00423 -0.00441 1.09596 D31 1.00720 -0.00104 0.00000 -0.01888 -0.01895 0.98825 D32 -1.10586 -0.00041 0.00000 -0.01347 -0.01350 -1.11936 D33 3.12839 -0.00004 0.00000 -0.00721 -0.00727 3.12112 D34 -1.10069 -0.00076 0.00000 -0.01469 -0.01471 -1.11540 D35 3.06944 -0.00012 0.00000 -0.00928 -0.00926 3.06018 D36 1.02050 0.00024 0.00000 -0.00302 -0.00303 1.01747 D37 3.13588 -0.00062 0.00000 -0.00653 -0.00652 3.12936 D38 1.02283 0.00001 0.00000 -0.00113 -0.00107 1.02175 D39 -1.02611 0.00038 0.00000 0.00513 0.00516 -1.02095 D40 -1.00720 0.00104 0.00000 0.01888 0.01895 -0.98825 D41 -3.13588 0.00062 0.00000 0.00653 0.00652 -3.12936 D42 1.10069 0.00076 0.00000 0.01469 0.01471 1.11540 D43 1.10586 0.00041 0.00000 0.01347 0.01350 1.11936 D44 -1.02283 -0.00001 0.00000 0.00113 0.00107 -1.02175 D45 -3.06944 0.00012 0.00000 0.00928 0.00926 -3.06018 D46 -3.12839 0.00004 0.00000 0.00721 0.00727 -3.12112 D47 1.02611 -0.00038 0.00000 -0.00513 -0.00516 1.02095 D48 -1.02050 -0.00024 0.00000 0.00302 0.00303 -1.01747 Item Value Threshold Converged? Maximum Force 0.020259 0.000450 NO RMS Force 0.004359 0.000300 NO Maximum Displacement 0.063469 0.001800 NO RMS Displacement 0.017571 0.001200 NO Predicted change in Energy=-3.120733D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002697 0.001197 0.002386 2 6 0 -0.009802 -0.033586 1.524531 3 6 0 1.362994 0.001197 2.182108 4 6 0 2.280607 1.086100 1.579780 5 6 0 2.344265 0.992158 0.049605 6 6 0 0.939574 1.086100 -0.560586 7 1 0 0.985709 1.006328 -1.653412 8 1 0 0.517611 2.076025 -0.338163 9 1 0 2.805720 0.036692 -0.239517 10 1 0 2.985619 1.786557 -0.352231 11 1 0 1.896398 2.076025 1.862460 12 1 0 3.284107 1.006328 2.014964 13 1 0 1.821601 -0.986509 2.023326 14 1 0 1.232414 0.130772 3.261306 15 8 0 -1.044310 -0.038380 2.172696 16 1 0 0.340230 -0.986509 -0.341029 17 1 0 -1.030769 0.130772 -0.350866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522559 0.000000 3 C 2.572217 1.522559 0.000000 4 C 2.979709 2.550044 1.543317 0.000000 5 C 2.548032 2.961282 2.548032 1.534377 0.000000 6 C 1.543317 2.550044 2.979709 2.525774 1.534377 7 H 2.174604 3.488808 3.982944 3.483770 2.178564 8 H 2.166011 2.863259 3.372143 2.786865 2.159119 9 H 2.819040 3.323247 2.819040 2.164911 1.099749 10 H 3.499043 3.975891 3.499043 2.172637 1.097213 11 H 3.372143 2.863259 2.166011 1.098852 2.159119 12 H 3.982944 3.488808 2.174604 1.096705 2.178564 13 H 2.896174 2.123887 1.100498 2.168669 2.843216 14 H 3.487528 2.141612 1.094764 2.199747 3.506169 15 O 2.407648 1.220798 2.407648 3.559646 4.129403 16 H 1.100498 2.123887 2.896174 3.427868 2.843216 17 H 1.094764 2.141612 3.487528 3.950350 3.506169 6 7 8 9 10 6 C 0.000000 7 H 1.096705 0.000000 8 H 1.098852 1.758763 0.000000 9 H 2.164911 2.500346 3.066603 0.000000 10 H 2.172637 2.510272 2.484965 1.762695 0.000000 11 H 2.786865 3.786154 2.596882 3.066603 2.484965 12 H 3.483770 4.328928 3.786154 2.500346 2.510272 13 H 3.427868 4.264800 4.081193 2.671308 3.832507 14 H 3.950350 4.998191 4.153448 3.839258 4.344307 15 O 3.559646 4.455502 3.635205 4.543913 5.093720 16 H 2.168669 2.471921 3.067668 2.671308 3.832507 17 H 2.199747 2.555271 2.486293 3.839258 4.344307 11 12 13 14 15 11 H 0.000000 12 H 1.758763 0.000000 13 H 3.067668 2.471921 0.000000 14 H 2.486293 2.555271 1.768630 0.000000 15 O 3.635205 4.455502 3.022368 2.529261 0.000000 16 H 4.081193 4.264800 2.790095 3.875709 3.022368 17 H 4.153448 4.998191 3.875709 4.262604 2.529261 16 17 16 H 0.000000 17 H 1.768630 0.000000 Stoichiometry C6H10O Framework group CS[SG(C2H2O),X(C4H8)] Deg. of freedom 25 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 0.152554 0.496396 1.286108 2 6 0 -0.395122 1.099853 -0.000000 3 6 0 0.152554 0.496396 -1.286108 4 6 0 0.152554 -1.046746 -1.262887 5 6 0 0.828462 -1.596817 0.000000 6 6 0 0.152554 -1.046746 1.262887 7 1 0 0.644694 -1.431088 2.164464 8 1 0 -0.885842 -1.404443 1.298441 9 1 0 1.890778 -1.312330 -0.000000 10 1 0 0.795626 -2.693539 0.000000 11 1 0 -0.885842 -1.404443 -1.298441 12 1 0 0.644694 -1.431088 -2.164464 13 1 0 1.187448 0.854478 -1.395048 14 1 0 -0.420226 0.891466 -2.131302 15 8 0 -1.249986 1.971379 -0.000000 16 1 0 1.187448 0.854478 1.395048 17 1 0 -0.420226 0.891466 2.131302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2021101 2.4620811 1.7260955 Standard basis: 6-31G(d) (6D, 7F) There are 75 symmetry adapted cartesian basis functions of A' symmetry. There are 50 symmetry adapted cartesian basis functions of A" symmetry. There are 75 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.3734933065 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.152554 0.496396 1.286108 2 C 2 1.9255 1.100 -0.395122 1.099853 0.000000 3 C 3 1.9255 1.100 0.152554 0.496396 -1.286108 4 C 4 1.9255 1.100 0.152554 -1.046746 -1.262887 5 C 5 1.9255 1.100 0.828462 -1.596817 0.000000 6 C 6 1.9255 1.100 0.152554 -1.046746 1.262887 7 H 7 1.4430 1.100 0.644694 -1.431088 2.164464 8 H 8 1.4430 1.100 -0.885842 -1.404443 1.298441 9 H 9 1.4430 1.100 1.890778 -1.312330 0.000000 10 H 10 1.4430 1.100 0.795626 -2.693539 0.000000 11 H 11 1.4430 1.100 -0.885842 -1.404443 -1.298441 12 H 12 1.4430 1.100 0.644694 -1.431088 -2.164464 13 H 13 1.4430 1.100 1.187448 0.854478 -1.395048 14 H 14 1.4430 1.100 -0.420226 0.891466 -2.131302 15 O 15 1.7500 1.100 -1.249986 1.971379 -0.000000 16 H 16 1.4430 1.100 1.187448 0.854478 1.395048 17 H 17 1.4430 1.100 -0.420226 0.891466 2.131302 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.69D-03 NBF= 75 50 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 75 50 Initial guess from the checkpoint file: "/scratch/webmo-13362/556910/Gau-15973.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 0.000000 -0.000000 0.002945 Ang= 0.34 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") 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=46573498. 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= 4907523. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 484. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1066 619. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 484. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1255 185. Error on total polarization charges = 0.00719 SCF Done: E(RB3LYP) = -309.896872761 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0097 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 -0.001498744 -0.003289306 -0.000170126 2 6 0.003346932 0.008878727 -0.002096999 3 6 -0.000500675 -0.003289306 0.001422850 4 6 0.000043976 0.001677856 -0.000663189 5 6 -0.000231588 -0.001378840 0.000145100 6 6 0.000615951 0.001677856 0.000249715 7 1 -0.000556164 -0.000861042 0.000451201 8 1 -0.000149156 -0.000005872 -0.000059374 9 1 0.000173912 0.000042550 -0.000108963 10 1 -0.000502308 -0.000025391 0.000314718 11 1 -0.000011636 -0.000005872 0.000160117 12 1 -0.000648614 -0.000861042 0.000303645 13 1 0.000740557 -0.000010835 -0.000271166 14 1 -0.000141536 0.000019818 -0.000220417 15 8 -0.001384551 -0.002578284 0.000867482 16 1 0.000567044 -0.000010835 -0.000548103 17 1 0.000136602 0.000019818 0.000223508 ------------------------------------------------------------------- Cartesian Forces: Max 0.008878727 RMS 0.001673119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001642909 RMS 0.000549359 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 Update second derivatives using D2CorX and points 1 2 DE= -2.67D-03 DEPred=-3.12D-03 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 5.0454D-01 7.1671D-01 Trust test= 8.54D-01 RLast= 2.39D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00500 0.00545 0.00587 0.00898 0.02139 Eigenvalues --- 0.02687 0.03856 0.03996 0.04378 0.04821 Eigenvalues --- 0.04943 0.05499 0.05788 0.05995 0.06896 Eigenvalues --- 0.08000 0.08088 0.08175 0.08485 0.09415 Eigenvalues --- 0.09517 0.09722 0.12083 0.12221 0.16361 Eigenvalues --- 0.17167 0.22774 0.24959 0.27740 0.27991 Eigenvalues --- 0.28261 0.28994 0.29324 0.30162 0.30231 Eigenvalues --- 0.31909 0.31937 0.31942 0.31951 0.31971 Eigenvalues --- 0.31980 0.31997 0.32061 0.32141 0.98039 RFO step: Lambda=-9.89138618D-04 EMin= 5.00246667D-03 Quartic linear search produced a step of -0.09453. Iteration 1 RMS(Cart)= 0.02050256 RMS(Int)= 0.00109586 Iteration 2 RMS(Cart)= 0.00087225 RMS(Int)= 0.00073838 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00073838 ClnCor: largest displacement from symmetrization is 1.42D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87722 -0.00063 -0.00074 -0.00258 -0.00290 2.87432 R2 2.91645 -0.00043 -0.00160 0.00414 0.00254 2.91898 R3 2.07964 0.00036 0.00262 -0.00784 -0.00522 2.07442 R4 2.06880 -0.00020 0.00375 -0.01327 -0.00952 2.05929 R5 2.87722 -0.00063 -0.00074 -0.00258 -0.00290 2.87432 R6 2.30697 0.00164 -0.00191 0.00793 0.00603 2.31300 R7 2.91645 -0.00043 -0.00160 0.00414 0.00254 2.91898 R8 2.07964 0.00036 0.00262 -0.00784 -0.00522 2.07442 R9 2.06880 -0.00020 0.00375 -0.01327 -0.00952 2.05929 R10 2.89955 0.00008 0.00018 0.00295 0.00272 2.90227 R11 2.07653 0.00004 0.00312 -0.01044 -0.00732 2.06921 R12 2.07247 -0.00041 0.00351 -0.01305 -0.00954 2.06293 R13 2.89955 0.00008 0.00018 0.00295 0.00272 2.90227 R14 2.07822 0.00006 0.00292 -0.00971 -0.00679 2.07144 R15 2.07343 -0.00043 0.00349 -0.01301 -0.00953 2.06390 R16 2.07247 -0.00041 0.00351 -0.01305 -0.00954 2.06293 R17 2.07653 0.00004 0.00312 -0.01044 -0.00732 2.06921 A1 1.96448 -0.00111 -0.00218 -0.01078 -0.01238 1.95210 A2 1.86807 0.00071 0.00092 0.00420 0.00504 1.87312 A3 1.89749 0.00029 0.00211 -0.00388 -0.00205 1.89544 A4 1.90375 -0.00018 0.00147 -0.00812 -0.00683 1.89692 A5 1.95244 0.00035 -0.00249 0.01539 0.01274 1.96518 A6 1.87357 0.00001 0.00039 0.00338 0.00385 1.87742 A7 2.01202 0.00144 0.00096 -0.00665 -0.00809 2.00393 A8 2.13511 -0.00067 -0.00049 0.00654 0.00135 2.13645 A9 2.13511 -0.00067 -0.00049 0.00654 0.00135 2.13645 A10 1.96448 -0.00111 -0.00218 -0.01078 -0.01238 1.95210 A11 1.86807 0.00071 0.00092 0.00420 0.00504 1.87312 A12 1.89749 0.00029 0.00211 -0.00388 -0.00205 1.89544 A13 1.90375 -0.00018 0.00147 -0.00812 -0.00683 1.89692 A14 1.95244 0.00035 -0.00249 0.01539 0.01274 1.96518 A15 1.87357 0.00001 0.00039 0.00338 0.00385 1.87742 A16 1.95071 -0.00024 -0.00099 -0.00045 -0.00176 1.94895 A17 1.90180 0.00022 0.00060 0.00019 0.00078 1.90258 A18 1.91563 -0.00072 0.00016 -0.00864 -0.00826 1.90737 A19 1.90308 0.00008 0.00043 0.00409 0.00478 1.90787 A20 1.93190 0.00058 -0.00099 0.00481 0.00372 1.93562 A21 1.85811 0.00011 0.00090 0.00008 0.00091 1.85902 A22 1.93356 0.00029 0.00011 0.00910 0.00906 1.94262 A23 1.91004 0.00005 0.00023 -0.00209 -0.00191 1.90814 A24 1.92320 -0.00025 -0.00061 -0.00121 -0.00168 1.92152 A25 1.91004 0.00005 0.00023 -0.00209 -0.00191 1.90814 A26 1.92320 -0.00025 -0.00061 -0.00121 -0.00168 1.92152 A27 1.86239 0.00010 0.00067 -0.00302 -0.00239 1.86000 A28 1.95071 -0.00024 -0.00099 -0.00045 -0.00176 1.94895 A29 1.91563 -0.00072 0.00016 -0.00864 -0.00826 1.90737 A30 1.90180 0.00022 0.00060 0.00019 0.00078 1.90258 A31 1.93190 0.00058 -0.00099 0.00481 0.00372 1.93562 A32 1.90308 0.00008 0.00043 0.00409 0.00478 1.90787 A33 1.85811 0.00011 0.00090 0.00008 0.00091 1.85902 D1 -0.81487 -0.00110 -0.00459 -0.05094 -0.05544 -0.87032 D2 2.28083 0.00095 0.00466 0.10416 0.10869 2.38952 D3 1.27651 -0.00152 -0.00348 -0.06458 -0.06784 1.20867 D4 -1.91097 0.00053 0.00577 0.09052 0.09629 -1.81467 D5 -2.98799 -0.00100 -0.00142 -0.06038 -0.06172 -3.04971 D6 0.10771 0.00105 0.00783 0.09472 0.10242 0.21013 D7 0.89430 0.00002 0.00203 0.01211 0.01457 0.90887 D8 3.04466 0.00008 0.00021 0.01180 0.01227 3.05693 D9 -1.21010 -0.00007 0.00173 0.00716 0.00919 -1.20091 D10 -1.17631 -0.00005 0.00129 0.01894 0.02031 -1.15600 D11 0.97405 0.00001 -0.00054 0.01862 0.01801 0.99206 D12 3.00248 -0.00014 0.00098 0.01399 0.01493 3.01741 D13 3.03687 -0.00016 0.00141 0.01056 0.01215 3.04901 D14 -1.09596 -0.00009 -0.00042 0.01025 0.00985 -1.08611 D15 0.93247 -0.00025 0.00110 0.00561 0.00677 0.93924 D16 0.81487 0.00110 0.00459 0.05094 0.05544 0.87032 D17 -1.27651 0.00152 0.00348 0.06458 0.06784 -1.20867 D18 2.98799 0.00100 0.00142 0.06038 0.06172 3.04971 D19 -2.28083 -0.00095 -0.00466 -0.10416 -0.10869 -2.38952 D20 1.91097 -0.00053 -0.00577 -0.09052 -0.09629 1.81467 D21 -0.10771 -0.00105 -0.00783 -0.09472 -0.10242 -0.21013 D22 -0.89430 -0.00002 -0.00203 -0.01211 -0.01457 -0.90887 D23 1.21010 0.00007 -0.00173 -0.00716 -0.00919 1.20091 D24 -3.04466 -0.00008 -0.00021 -0.01180 -0.01227 -3.05693 D25 1.17631 0.00005 -0.00129 -0.01894 -0.02031 1.15600 D26 -3.00248 0.00014 -0.00098 -0.01399 -0.01493 -3.01741 D27 -0.97405 -0.00001 0.00054 -0.01862 -0.01801 -0.99206 D28 -3.03687 0.00016 -0.00141 -0.01056 -0.01215 -3.04901 D29 -0.93247 0.00025 -0.00110 -0.00561 -0.00677 -0.93924 D30 1.09596 0.00009 0.00042 -0.01025 -0.00985 1.08611 D31 0.98825 0.00048 0.00179 -0.01908 -0.01748 0.97078 D32 -1.11936 0.00020 0.00128 -0.02091 -0.01963 -1.13899 D33 3.12112 0.00019 0.00069 -0.01529 -0.01463 3.10649 D34 -1.11540 0.00031 0.00139 -0.02175 -0.02052 -1.13592 D35 3.06018 0.00003 0.00088 -0.02358 -0.02268 3.03750 D36 1.01747 0.00002 0.00029 -0.01797 -0.01767 0.99980 D37 3.12936 -0.00020 0.00062 -0.02707 -0.02668 3.10268 D38 1.02175 -0.00048 0.00010 -0.02890 -0.02884 0.99292 D39 -1.02095 -0.00049 -0.00049 -0.02328 -0.02384 -1.04479 D40 -0.98825 -0.00048 -0.00179 0.01908 0.01748 -0.97078 D41 -3.12936 0.00020 -0.00062 0.02707 0.02668 -3.10268 D42 1.11540 -0.00031 -0.00139 0.02175 0.02052 1.13592 D43 1.11936 -0.00020 -0.00128 0.02091 0.01963 1.13899 D44 -1.02175 0.00048 -0.00010 0.02890 0.02884 -0.99292 D45 -3.06018 -0.00003 -0.00088 0.02358 0.02268 -3.03750 D46 -3.12112 -0.00019 -0.00069 0.01529 0.01463 -3.10649 D47 1.02095 0.00049 0.00049 0.02328 0.02384 1.04479 D48 -1.01747 -0.00002 -0.00029 0.01797 0.01767 -0.99980 Item Value Threshold Converged? Maximum Force 0.001643 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.105561 0.001800 NO RMS Displacement 0.020607 0.001200 NO Predicted change in Energy=-5.910545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004009 0.008854 0.008636 2 6 0 -0.017793 0.022274 1.529538 3 6 0 1.356798 0.008854 2.180562 4 6 0 2.286914 1.087013 1.581871 5 6 0 2.344204 0.999127 0.049643 6 6 0 0.940444 1.087013 -0.567173 7 1 0 0.985050 0.984502 -1.653090 8 1 0 0.517388 2.076537 -0.365069 9 1 0 2.809999 0.050746 -0.242198 10 1 0 2.979341 1.793534 -0.348298 11 1 0 1.920511 2.076537 1.874397 12 1 0 3.283530 0.984502 2.015417 13 1 0 1.797419 -0.979008 1.993465 14 1 0 1.232185 0.114728 3.257953 15 8 0 -1.051409 -0.079667 2.177143 16 1 0 0.356551 -0.979008 -0.306243 17 1 0 -1.027853 0.114728 -0.349197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521024 0.000000 3 C 2.563017 1.521024 0.000000 4 C 2.980910 2.539308 1.544660 0.000000 5 C 2.548809 2.953534 2.548809 1.535815 0.000000 6 C 1.544660 2.539308 2.980910 2.536016 1.535815 7 H 2.165978 3.472851 3.973282 3.488600 2.178718 8 H 2.164907 2.845338 3.385285 2.810864 2.161031 9 H 2.825476 3.337105 2.825476 2.162104 1.096158 10 H 3.494690 3.955558 3.494690 2.168912 1.092171 11 H 3.385285 2.845338 2.164907 1.094980 2.161031 12 H 3.973282 3.472851 2.165978 1.091656 2.178718 13 H 2.856669 2.124333 1.097735 2.162743 2.826736 14 H 3.478138 2.135044 1.089729 2.206137 3.508846 15 O 2.409835 1.223987 2.409835 3.586069 4.149727 16 H 1.097735 2.124333 2.856669 3.399958 2.826736 17 H 1.089729 2.135044 3.478138 3.957530 3.508846 6 7 8 9 10 6 C 0.000000 7 H 1.091656 0.000000 8 H 1.094980 1.752212 0.000000 9 H 2.162104 2.488565 3.061860 0.000000 10 H 2.168912 2.516786 2.478222 1.754207 0.000000 11 H 2.810864 3.809303 2.642719 3.061860 2.478222 12 H 3.488600 4.329082 3.809303 2.488565 2.516786 13 H 3.399958 4.220507 4.066634 2.661560 3.816776 14 H 3.957530 4.993588 4.181616 3.839876 4.344650 15 O 3.586069 4.466576 3.684179 4.558584 5.112110 16 H 2.162743 2.462596 3.060340 2.661560 3.816776 17 H 2.206137 2.551161 2.497341 3.839876 4.344650 11 12 13 14 15 11 H 0.000000 12 H 1.752212 0.000000 13 H 3.060340 2.462596 0.000000 14 H 2.497341 2.551161 1.764845 0.000000 15 O 3.684179 4.466576 2.993054 2.533917 0.000000 16 H 4.066634 4.220507 2.713809 3.829685 2.993054 17 H 4.181616 4.993588 3.829685 4.256677 2.533917 16 17 16 H 0.000000 17 H 1.764845 0.000000 Stoichiometry C6H10O Framework group CS[SG(C2H2O),X(C4H8)] Deg. of freedom 25 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 0.150341 0.493135 1.281508 2 6 0 -0.431077 1.070371 -0.000000 3 6 0 0.150341 0.493135 -1.281508 4 6 0 0.150341 -1.051466 -1.268008 5 6 0 0.815014 -1.607430 0.000000 6 6 0 0.150341 -1.051466 1.268008 7 1 0 0.652578 -1.419839 2.164541 8 1 0 -0.883379 -1.408616 1.321359 9 1 0 1.877809 -1.339051 0.000000 10 1 0 0.769321 -2.698645 0.000000 11 1 0 -0.883379 -1.408616 -1.321359 12 1 0 0.652578 -1.419839 -2.164541 13 1 0 1.187699 0.844172 -1.356904 14 1 0 -0.398470 0.904469 -2.128338 15 8 0 -1.209475 2.014956 -0.000000 16 1 0 1.187699 0.844172 1.356904 17 1 0 -0.398470 0.904469 2.128338 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2300509 2.4501759 1.7166192 Standard basis: 6-31G(d) (6D, 7F) There are 75 symmetry adapted cartesian basis functions of A' symmetry. There are 50 symmetry adapted cartesian basis functions of A" symmetry. There are 75 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.4004147731 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.150341 0.493135 1.281508 2 C 2 1.9255 1.100 -0.431077 1.070371 -0.000000 3 C 3 1.9255 1.100 0.150341 0.493135 -1.281508 4 C 4 1.9255 1.100 0.150341 -1.051466 -1.268008 5 C 5 1.9255 1.100 0.815014 -1.607430 0.000000 6 C 6 1.9255 1.100 0.150341 -1.051466 1.268008 7 H 7 1.4430 1.100 0.652578 -1.419839 2.164541 8 H 8 1.4430 1.100 -0.883379 -1.408616 1.321359 9 H 9 1.4430 1.100 1.877809 -1.339051 0.000000 10 H 10 1.4430 1.100 0.769321 -2.698645 0.000000 11 H 11 1.4430 1.100 -0.883379 -1.408616 -1.321359 12 H 12 1.4430 1.100 0.652578 -1.419839 -2.164541 13 H 13 1.4430 1.100 1.187699 0.844172 -1.356904 14 H 14 1.4430 1.100 -0.398470 0.904469 -2.128338 15 O 15 1.7500 1.100 -1.209475 2.014956 -0.000000 16 H 16 1.4430 1.100 1.187699 0.844172 1.356904 17 H 17 1.4430 1.100 -0.398470 0.904469 2.128338 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.61D-03 NBF= 75 50 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 75 50 Initial guess from the checkpoint file: "/scratch/webmo-13362/556910/Gau-15973.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999988 0.000000 -0.000000 0.004850 Ang= 0.56 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") 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=46573498. 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= 4922883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 4.84D-15 for 1243 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 459. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 967 447. Error on total polarization charges = 0.00717 SCF Done: E(RB3LYP) = -309.896379918 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0095 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 0.001433176 0.005902029 0.002174983 2 6 0.000205260 -0.015621954 -0.000128605 3 6 -0.001331990 0.005902029 -0.002238381 4 6 -0.001836780 -0.000863443 -0.000361543 5 6 -0.002513811 -0.001869772 0.001575012 6 6 -0.000475882 -0.000863443 0.001810528 7 1 0.000723505 -0.000375706 -0.002876903 8 1 -0.000863644 0.002245630 0.000546949 9 1 0.000943051 -0.002090641 -0.000590863 10 1 0.001354228 0.002425380 -0.000848483 11 1 -0.000868897 0.002245630 0.000538564 12 1 0.002904368 -0.000375706 0.000603882 13 1 -0.000469890 -0.001889309 -0.000723063 14 1 0.000654966 0.000992318 0.003147529 15 8 0.002243255 0.005133949 -0.001405497 16 1 0.000445677 -0.001889309 0.000738234 17 1 -0.002546593 0.000992318 -0.001962342 ------------------------------------------------------------------- Cartesian Forces: Max 0.015621954 RMS 0.002993042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003133305 RMS 0.001163213 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 4.93D-04 DEPred=-5.91D-04 R=-8.34D-01 Trust test=-8.34D-01 RLast= 3.16D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00507 0.00537 0.00719 0.01673 0.02154 Eigenvalues --- 0.03387 0.03941 0.04037 0.04523 0.04812 Eigenvalues --- 0.04941 0.05505 0.05824 0.06177 0.06908 Eigenvalues --- 0.08088 0.08123 0.08156 0.08565 0.09315 Eigenvalues --- 0.09376 0.09618 0.12101 0.12602 0.16269 Eigenvalues --- 0.16688 0.22692 0.24731 0.27740 0.28003 Eigenvalues --- 0.28245 0.29001 0.30015 0.30123 0.31518 Eigenvalues --- 0.31912 0.31937 0.31942 0.31947 0.31971 Eigenvalues --- 0.31987 0.31997 0.32061 0.32074 0.98384 RFO step: Lambda=-8.64062005D-05 EMin= 5.07354028D-03 Quartic linear search produced a step of -0.65913. Iteration 1 RMS(Cart)= 0.01342312 RMS(Int)= 0.00041849 Iteration 2 RMS(Cart)= 0.00039530 RMS(Int)= 0.00017077 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017077 ClnCor: largest displacement from symmetrization is 9.20D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87432 -0.00069 0.00191 -0.00208 -0.00026 2.87405 R2 2.91898 -0.00011 -0.00167 -0.00104 -0.00271 2.91628 R3 2.07442 0.00164 0.00344 0.00237 0.00581 2.08023 R4 2.05929 0.00313 0.00627 0.00274 0.00901 2.06830 R5 2.87432 -0.00069 0.00191 -0.00208 -0.00026 2.87405 R6 2.31300 -0.00307 -0.00397 0.00013 -0.00384 2.30916 R7 2.91898 -0.00011 -0.00167 -0.00104 -0.00271 2.91628 R8 2.07442 0.00164 0.00344 0.00237 0.00581 2.08023 R9 2.05929 0.00313 0.00627 0.00274 0.00901 2.06830 R10 2.90227 0.00010 -0.00179 0.00025 -0.00145 2.90082 R11 2.06921 0.00246 0.00482 0.00257 0.00739 2.07660 R12 2.06293 0.00293 0.00629 0.00209 0.00838 2.07131 R13 2.90227 0.00010 -0.00179 0.00025 -0.00145 2.90082 R14 2.07144 0.00237 0.00447 0.00252 0.00699 2.07843 R15 2.06390 0.00286 0.00628 0.00199 0.00827 2.07217 R16 2.06293 0.00293 0.00629 0.00209 0.00838 2.07131 R17 2.06921 0.00246 0.00482 0.00257 0.00739 2.07660 A1 1.95210 0.00060 0.00816 -0.00383 0.00420 1.95630 A2 1.87312 -0.00150 -0.00332 -0.00054 -0.00381 1.86931 A3 1.89544 0.00105 0.00135 0.00349 0.00489 1.90033 A4 1.89692 0.00075 0.00450 -0.00088 0.00367 1.90059 A5 1.96518 -0.00121 -0.00840 -0.00087 -0.00923 1.95596 A6 1.87742 0.00026 -0.00254 0.00287 0.00031 1.87773 A7 2.00393 0.00055 0.00533 0.00549 0.01146 2.01538 A8 2.13645 -0.00009 -0.00089 -0.00277 -0.00258 2.13388 A9 2.13645 -0.00009 -0.00089 -0.00277 -0.00258 2.13388 A10 1.95210 0.00060 0.00816 -0.00383 0.00420 1.95630 A11 1.87312 -0.00150 -0.00332 -0.00054 -0.00381 1.86931 A12 1.89544 0.00105 0.00135 0.00349 0.00489 1.90033 A13 1.89692 0.00075 0.00450 -0.00088 0.00367 1.90059 A14 1.96518 -0.00121 -0.00840 -0.00087 -0.00923 1.95596 A15 1.87742 0.00026 -0.00254 0.00287 0.00031 1.87773 A16 1.94895 -0.00041 0.00116 -0.00305 -0.00183 1.94712 A17 1.90258 0.00027 -0.00051 0.00265 0.00213 1.90471 A18 1.90737 0.00029 0.00545 -0.00584 -0.00044 1.90693 A19 1.90787 -0.00002 -0.00315 0.00376 0.00058 1.90844 A20 1.93562 -0.00015 -0.00245 -0.00020 -0.00264 1.93299 A21 1.85902 0.00005 -0.00060 0.00305 0.00247 1.86149 A22 1.94262 0.00017 -0.00597 0.00244 -0.00347 1.93915 A23 1.90814 0.00013 0.00126 0.00219 0.00345 1.91158 A24 1.92152 -0.00030 0.00111 -0.00401 -0.00295 1.91856 A25 1.90814 0.00013 0.00126 0.00219 0.00345 1.91158 A26 1.92152 -0.00030 0.00111 -0.00401 -0.00295 1.91856 A27 1.86000 0.00018 0.00158 0.00124 0.00284 1.86283 A28 1.94895 -0.00041 0.00116 -0.00305 -0.00183 1.94712 A29 1.90737 0.00029 0.00545 -0.00584 -0.00044 1.90693 A30 1.90258 0.00027 -0.00051 0.00265 0.00213 1.90471 A31 1.93562 -0.00015 -0.00245 -0.00020 -0.00264 1.93299 A32 1.90787 -0.00002 -0.00315 0.00376 0.00058 1.90844 A33 1.85902 0.00005 -0.00060 0.00305 0.00247 1.86149 D1 -0.87032 0.00160 0.03655 -0.00380 0.03276 -0.83756 D2 2.38952 -0.00183 -0.07164 -0.00327 -0.07490 2.31463 D3 1.20867 0.00192 0.04472 -0.00743 0.03727 1.24594 D4 -1.81467 -0.00151 -0.06347 -0.00690 -0.07038 -1.88506 D5 -3.04971 0.00198 0.04068 -0.00257 0.03812 -3.01159 D6 0.21013 -0.00145 -0.06751 -0.00204 -0.06953 0.14060 D7 0.90887 -0.00073 -0.00960 0.00025 -0.00943 0.89944 D8 3.05693 -0.00099 -0.00809 -0.00617 -0.01431 3.04261 D9 -1.20091 -0.00062 -0.00606 -0.00429 -0.01040 -1.21131 D10 -1.15600 0.00028 -0.01339 0.00377 -0.00961 -1.16561 D11 0.99206 0.00001 -0.01187 -0.00265 -0.01450 0.97756 D12 3.01741 0.00039 -0.00984 -0.00077 -0.01059 3.00682 D13 3.04901 0.00021 -0.00801 0.00131 -0.00673 3.04229 D14 -1.08611 -0.00006 -0.00649 -0.00511 -0.01161 -1.09772 D15 0.93924 0.00031 -0.00446 -0.00323 -0.00770 0.93153 D16 0.87032 -0.00160 -0.03655 0.00380 -0.03276 0.83756 D17 -1.20867 -0.00192 -0.04472 0.00743 -0.03727 -1.24594 D18 3.04971 -0.00198 -0.04068 0.00257 -0.03812 3.01159 D19 -2.38952 0.00183 0.07164 0.00327 0.07490 -2.31463 D20 1.81467 0.00151 0.06347 0.00690 0.07038 1.88506 D21 -0.21013 0.00145 0.06751 0.00204 0.06953 -0.14060 D22 -0.90887 0.00073 0.00960 -0.00025 0.00943 -0.89944 D23 1.20091 0.00062 0.00606 0.00429 0.01040 1.21131 D24 -3.05693 0.00099 0.00809 0.00617 0.01431 -3.04261 D25 1.15600 -0.00028 0.01339 -0.00377 0.00961 1.16561 D26 -3.01741 -0.00039 0.00984 0.00077 0.01059 -3.00682 D27 -0.99206 -0.00001 0.01187 0.00265 0.01450 -0.97756 D28 -3.04901 -0.00021 0.00801 -0.00131 0.00673 -3.04229 D29 -0.93924 -0.00031 0.00446 0.00323 0.00770 -0.93153 D30 1.08611 0.00006 0.00649 0.00511 0.01161 1.09772 D31 0.97078 0.00041 0.01152 0.00467 0.01621 0.98699 D32 -1.13899 0.00005 0.01294 -0.00109 0.01184 -1.12714 D33 3.10649 -0.00007 0.00964 -0.00155 0.00810 3.11459 D34 -1.13592 0.00035 0.01353 0.00079 0.01433 -1.12159 D35 3.03750 -0.00001 0.01495 -0.00497 0.00996 3.04747 D36 0.99980 -0.00013 0.01165 -0.00543 0.00622 1.00601 D37 3.10268 0.00038 0.01759 -0.00512 0.01251 3.11519 D38 0.99292 0.00003 0.01901 -0.01087 0.00815 1.00106 D39 -1.04479 -0.00010 0.01571 -0.01134 0.00440 -1.04039 D40 -0.97078 -0.00041 -0.01152 -0.00467 -0.01621 -0.98699 D41 -3.10268 -0.00038 -0.01759 0.00512 -0.01251 -3.11519 D42 1.13592 -0.00035 -0.01353 -0.00079 -0.01433 1.12159 D43 1.13899 -0.00005 -0.01294 0.00109 -0.01184 1.12714 D44 -0.99292 -0.00003 -0.01901 0.01087 -0.00815 -1.00106 D45 -3.03750 0.00001 -0.01495 0.00497 -0.00996 -3.04747 D46 -3.10649 0.00007 -0.00964 0.00155 -0.00810 -3.11459 D47 1.04479 0.00010 -0.01571 0.01134 -0.00440 1.04039 D48 -0.99980 0.00013 -0.01165 0.00543 -0.00622 -1.00601 Item Value Threshold Converged? Maximum Force 0.003133 0.000450 NO RMS Force 0.001163 0.000300 NO Maximum Displacement 0.064992 0.001800 NO RMS Displacement 0.013381 0.001200 NO Predicted change in Energy=-2.237196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003567 0.003671 0.002985 2 6 0 -0.008602 -0.012118 1.523779 3 6 0 1.362075 0.003671 2.182629 4 6 0 2.281956 1.087718 1.582454 5 6 0 2.341259 0.992871 0.051488 6 6 0 0.937757 1.087718 -0.562965 7 1 0 0.984174 0.992523 -1.653925 8 1 0 0.513843 2.079161 -0.351068 9 1 0 2.806540 0.039869 -0.240030 10 1 0 2.978771 1.790650 -0.347941 11 1 0 1.906366 2.079161 1.871480 12 1 0 3.283900 0.992523 2.016569 13 1 0 1.815693 -0.984353 2.009940 14 1 0 1.234419 0.124689 3.262899 15 8 0 -1.043681 -0.046824 2.172301 16 1 0 0.349697 -0.984353 -0.329873 17 1 0 -1.031329 0.124689 -0.353365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520884 0.000000 3 C 2.572124 1.520884 0.000000 4 C 2.982196 2.541601 1.543226 0.000000 5 C 2.545403 2.949489 2.545403 1.535047 0.000000 6 C 1.543226 2.541601 2.982196 2.531737 1.535047 7 H 2.167674 3.477458 3.979922 3.488187 2.179476 8 H 2.168115 2.856824 3.383308 2.801372 2.163683 9 H 2.820827 3.322461 2.820827 2.166708 1.099856 10 H 3.494393 3.959508 3.494393 2.169352 1.096548 11 H 3.383308 2.856824 2.168115 1.098891 2.163683 12 H 3.979922 3.477458 2.167674 1.096089 2.179476 13 H 2.883360 2.123593 1.100810 2.166478 2.832167 14 H 3.489168 2.142045 1.094498 2.201966 3.505994 15 O 2.406309 1.221955 2.406309 3.563000 4.127546 16 H 1.100810 2.123593 2.883360 3.418201 2.832167 17 H 1.094498 2.142045 3.489168 3.956346 3.505994 6 7 8 9 10 6 C 0.000000 7 H 1.096089 0.000000 8 H 1.098891 1.760520 0.000000 9 H 2.166708 2.495529 3.070423 0.000000 10 H 2.169352 2.514163 2.481757 1.762538 0.000000 11 H 2.801372 3.802591 2.622754 3.070423 2.481757 12 H 3.488187 4.331427 3.802591 2.495529 2.514163 13 H 3.418201 4.245394 4.080967 2.663302 3.822695 14 H 3.956346 4.999092 4.171324 3.840478 4.342390 15 O 3.563000 4.453364 3.648710 4.544344 5.089996 16 H 2.166478 2.462461 3.067982 2.663302 3.822695 17 H 2.201966 2.550852 2.491490 3.840478 4.342390 11 12 13 14 15 11 H 0.000000 12 H 1.760520 0.000000 13 H 3.067982 2.462461 0.000000 14 H 2.491490 2.550852 1.771372 0.000000 15 O 3.648710 4.453364 3.013526 2.531514 0.000000 16 H 4.080967 4.245394 2.761135 3.862734 3.013526 17 H 4.171324 4.999092 3.862734 4.267432 2.531514 16 17 16 H 0.000000 17 H 1.771372 0.000000 Stoichiometry C6H10O Framework group CS[SG(C2H2O),X(C4H8)] Deg. of freedom 25 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 0.151890 0.496253 1.286062 2 6 0 -0.407116 1.085018 -0.000000 3 6 0 0.151890 0.496253 -1.286062 4 6 0 0.151890 -1.046841 -1.265869 5 6 0 0.825733 -1.594454 0.000000 6 6 0 0.151890 -1.046841 1.265869 7 1 0 0.654191 -1.420181 2.165714 8 1 0 -0.885088 -1.407627 1.311377 9 1 0 1.889680 -1.315706 0.000000 10 1 0 0.786486 -2.690299 0.000000 11 1 0 -0.885088 -1.407627 -1.311377 12 1 0 0.654191 -1.420181 -2.165714 13 1 0 1.189495 0.851539 -1.380567 14 1 0 -0.413164 0.896406 -2.133716 15 8 0 -1.240513 1.978677 -0.000000 16 1 0 1.189495 0.851539 1.380567 17 1 0 -0.413164 0.896406 2.133716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2005629 2.4667290 1.7263163 Standard basis: 6-31G(d) (6D, 7F) There are 75 symmetry adapted cartesian basis functions of A' symmetry. There are 50 symmetry adapted cartesian basis functions of A" symmetry. There are 75 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.4574461518 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.151890 0.496253 1.286062 2 C 2 1.9255 1.100 -0.407116 1.085018 -0.000000 3 C 3 1.9255 1.100 0.151890 0.496253 -1.286062 4 C 4 1.9255 1.100 0.151890 -1.046841 -1.265869 5 C 5 1.9255 1.100 0.825733 -1.594454 0.000000 6 C 6 1.9255 1.100 0.151890 -1.046841 1.265869 7 H 7 1.4430 1.100 0.654191 -1.420181 2.165714 8 H 8 1.4430 1.100 -0.885088 -1.407627 1.311377 9 H 9 1.4430 1.100 1.889680 -1.315706 0.000000 10 H 10 1.4430 1.100 0.786486 -2.690299 0.000000 11 H 11 1.4430 1.100 -0.885088 -1.407627 -1.311377 12 H 12 1.4430 1.100 0.654191 -1.420181 -2.165714 13 H 13 1.4430 1.100 1.189495 0.851539 -1.380567 14 H 14 1.4430 1.100 -0.413164 0.896406 -2.133716 15 O 15 1.7500 1.100 -1.240513 1.978677 -0.000000 16 H 16 1.4430 1.100 1.189495 0.851539 1.380567 17 H 17 1.4430 1.100 -0.413164 0.896406 2.133716 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.63D-03 NBF= 75 50 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 75 50 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556910/Gau-15973.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000576 Ang= 0.07 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999991 0.000000 0.000000 -0.004278 Ang= -0.49 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') 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") Keep R1 ints in memory in symmetry-blocked form, NReq=46573498. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Inv3: Mode=1 IEnd= 4869228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1258. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 820 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1255. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 1258 230. Error on total polarization charges = 0.00719 SCF Done: E(RB3LYP) = -309.897091269 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0097 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 -0.000334756 -0.000367680 0.000453322 2 6 0.000401669 0.000025895 -0.000251663 3 6 -0.000553943 -0.000367680 0.000103487 4 6 0.000247603 0.000189020 -0.000100060 5 6 -0.000023781 0.000096403 0.000014900 6 6 0.000198045 0.000189020 -0.000179158 7 1 0.000092209 0.000046751 -0.000029445 8 1 0.000100382 -0.000139504 0.000021320 9 1 -0.000108954 0.000097362 0.000068264 10 1 0.000091516 0.000067652 -0.000057339 11 1 0.000024603 -0.000139504 -0.000099628 12 1 0.000066718 0.000046751 -0.000070130 13 1 0.000102619 0.000095135 -0.000050568 14 1 -0.000076435 0.000004029 -0.000143031 15 8 -0.000413124 0.000057186 0.000258840 16 1 0.000090267 0.000095135 -0.000070283 17 1 0.000095364 0.000004029 0.000131171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553943 RMS 0.000188816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485020 RMS 0.000107380 Search for a local minimum. Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -2.19D-04 DEPred=-2.24D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 4.2426D-01 3.5172D-01 Trust test= 9.77D-01 RLast= 1.17D-01 DXMaxT set to 3.52D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00504 0.00540 0.00690 0.01700 0.02159 Eigenvalues --- 0.03376 0.04016 0.04040 0.04477 0.04813 Eigenvalues --- 0.04942 0.05514 0.05816 0.06142 0.06890 Eigenvalues --- 0.08049 0.08132 0.08192 0.08487 0.09338 Eigenvalues --- 0.09371 0.09670 0.12080 0.12476 0.16340 Eigenvalues --- 0.17120 0.22822 0.24998 0.27728 0.27997 Eigenvalues --- 0.28202 0.29355 0.29820 0.30150 0.31912 Eigenvalues --- 0.31937 0.31942 0.31952 0.31970 0.31979 Eigenvalues --- 0.31997 0.32061 0.32062 0.32706 0.97641 RFO step: Lambda=-4.76244895D-06 EMin= 5.03821237D-03 Quartic linear search produced a step of -0.01616. Iteration 1 RMS(Cart)= 0.00110263 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000149 ClnCor: largest displacement from symmetrization is 3.15D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87405 -0.00023 0.00005 -0.00100 -0.00095 2.87310 R2 2.91628 0.00045 0.00000 0.00149 0.00149 2.91777 R3 2.08023 -0.00003 -0.00001 -0.00004 -0.00005 2.08018 R4 2.06830 -0.00013 0.00001 -0.00037 -0.00036 2.06794 R5 2.87405 -0.00023 0.00005 -0.00100 -0.00095 2.87310 R6 2.30916 0.00049 -0.00004 0.00054 0.00050 2.30966 R7 2.91628 0.00045 0.00000 0.00149 0.00149 2.91777 R8 2.08023 -0.00003 -0.00001 -0.00004 -0.00005 2.08018 R9 2.06830 -0.00013 0.00001 -0.00037 -0.00036 2.06794 R10 2.90082 -0.00013 -0.00002 -0.00025 -0.00027 2.90054 R11 2.07660 -0.00016 -0.00000 -0.00044 -0.00044 2.07616 R12 2.07131 0.00003 0.00002 0.00009 0.00011 2.07142 R13 2.90082 -0.00013 -0.00002 -0.00025 -0.00027 2.90054 R14 2.07843 -0.00015 -0.00000 -0.00041 -0.00041 2.07801 R15 2.07217 0.00012 0.00002 0.00038 0.00040 2.07258 R16 2.07131 0.00003 0.00002 0.00009 0.00011 2.07142 R17 2.07660 -0.00016 -0.00000 -0.00044 -0.00044 2.07616 A1 1.95630 0.00010 0.00013 -0.00016 -0.00003 1.95627 A2 1.86931 0.00008 -0.00002 0.00091 0.00089 1.87021 A3 1.90033 -0.00011 -0.00005 -0.00067 -0.00071 1.89962 A4 1.90059 -0.00014 0.00005 -0.00103 -0.00097 1.89961 A5 1.95596 0.00003 -0.00006 0.00028 0.00023 1.95618 A6 1.87773 0.00005 -0.00007 0.00073 0.00066 1.87839 A7 2.01538 -0.00011 -0.00005 -0.00065 -0.00070 2.01468 A8 2.13388 0.00006 0.00002 0.00032 0.00035 2.13423 A9 2.13388 0.00006 0.00002 0.00032 0.00035 2.13423 A10 1.95630 0.00010 0.00013 -0.00016 -0.00003 1.95627 A11 1.86931 0.00008 -0.00002 0.00091 0.00089 1.87021 A12 1.90033 -0.00011 -0.00005 -0.00067 -0.00071 1.89962 A13 1.90059 -0.00014 0.00005 -0.00103 -0.00097 1.89961 A14 1.95596 0.00003 -0.00006 0.00028 0.00023 1.95618 A15 1.87773 0.00005 -0.00007 0.00073 0.00066 1.87839 A16 1.94712 0.00002 0.00006 0.00020 0.00025 1.94737 A17 1.90471 -0.00002 -0.00005 -0.00017 -0.00021 1.90450 A18 1.90693 0.00008 0.00014 0.00069 0.00083 1.90776 A19 1.90844 -0.00003 -0.00009 -0.00058 -0.00067 1.90777 A20 1.93299 -0.00007 -0.00002 -0.00043 -0.00044 1.93254 A21 1.86149 0.00002 -0.00005 0.00029 0.00024 1.86173 A22 1.93915 -0.00007 -0.00009 0.00026 0.00017 1.93932 A23 1.91158 -0.00001 -0.00002 -0.00057 -0.00060 1.91099 A24 1.91856 0.00005 0.00007 0.00035 0.00042 1.91898 A25 1.91158 -0.00001 -0.00002 -0.00057 -0.00060 1.91099 A26 1.91856 0.00005 0.00007 0.00035 0.00042 1.91898 A27 1.86283 -0.00000 -0.00001 0.00018 0.00017 1.86300 A28 1.94712 0.00002 0.00006 0.00020 0.00025 1.94737 A29 1.90693 0.00008 0.00014 0.00069 0.00083 1.90776 A30 1.90471 -0.00002 -0.00005 -0.00017 -0.00021 1.90450 A31 1.93299 -0.00007 -0.00002 -0.00043 -0.00044 1.93254 A32 1.90844 -0.00003 -0.00009 -0.00058 -0.00067 1.90777 A33 1.86149 0.00002 -0.00005 0.00029 0.00024 1.86173 D1 -0.83756 0.00002 0.00037 -0.00232 -0.00195 -0.83951 D2 2.31463 0.00001 -0.00055 -0.00199 -0.00254 2.31209 D3 1.24594 -0.00005 0.00049 -0.00309 -0.00259 1.24335 D4 -1.88506 -0.00006 -0.00042 -0.00276 -0.00318 -1.88823 D5 -3.01159 -0.00000 0.00038 -0.00209 -0.00170 -3.01329 D6 0.14060 -0.00001 -0.00053 -0.00175 -0.00229 0.13831 D7 0.89944 0.00003 -0.00008 0.00044 0.00035 0.89979 D8 3.04261 0.00002 0.00003 0.00051 0.00054 3.04315 D9 -1.21131 0.00007 0.00002 0.00115 0.00117 -1.21014 D10 -1.16561 -0.00003 -0.00017 0.00007 -0.00011 -1.16572 D11 0.97756 -0.00004 -0.00006 0.00014 0.00008 0.97764 D12 3.00682 0.00001 -0.00007 0.00078 0.00071 3.00753 D13 3.04229 -0.00002 -0.00009 -0.00035 -0.00043 3.04185 D14 -1.09772 -0.00004 0.00003 -0.00027 -0.00025 -1.09797 D15 0.93153 0.00002 0.00002 0.00037 0.00039 0.93192 D16 0.83756 -0.00002 -0.00037 0.00232 0.00195 0.83951 D17 -1.24594 0.00005 -0.00049 0.00309 0.00259 -1.24335 D18 3.01159 0.00000 -0.00038 0.00209 0.00170 3.01329 D19 -2.31463 -0.00001 0.00055 0.00199 0.00254 -2.31209 D20 1.88506 0.00006 0.00042 0.00276 0.00318 1.88823 D21 -0.14060 0.00001 0.00053 0.00175 0.00229 -0.13831 D22 -0.89944 -0.00003 0.00008 -0.00044 -0.00035 -0.89979 D23 1.21131 -0.00007 -0.00002 -0.00115 -0.00117 1.21014 D24 -3.04261 -0.00002 -0.00003 -0.00051 -0.00054 -3.04315 D25 1.16561 0.00003 0.00017 -0.00007 0.00011 1.16572 D26 -3.00682 -0.00001 0.00007 -0.00078 -0.00071 -3.00753 D27 -0.97756 0.00004 0.00006 -0.00014 -0.00008 -0.97764 D28 -3.04229 0.00002 0.00009 0.00035 0.00043 -3.04185 D29 -0.93153 -0.00002 -0.00002 -0.00037 -0.00039 -0.93192 D30 1.09772 0.00004 -0.00003 0.00027 0.00025 1.09797 D31 0.98699 -0.00008 0.00002 -0.00165 -0.00163 0.98536 D32 -1.12714 -0.00001 0.00013 -0.00072 -0.00059 -1.12774 D33 3.11459 -0.00003 0.00011 -0.00080 -0.00070 3.11389 D34 -1.12159 -0.00005 0.00010 -0.00117 -0.00107 -1.12266 D35 3.04747 0.00002 0.00021 -0.00025 -0.00004 3.04742 D36 1.00601 -0.00000 0.00019 -0.00033 -0.00015 1.00587 D37 3.11519 -0.00000 0.00023 -0.00093 -0.00070 3.11449 D38 1.00106 0.00006 0.00033 -0.00000 0.00033 1.00139 D39 -1.04039 0.00004 0.00031 -0.00009 0.00023 -1.04016 D40 -0.98699 0.00008 -0.00002 0.00165 0.00163 -0.98536 D41 -3.11519 0.00000 -0.00023 0.00093 0.00070 -3.11449 D42 1.12159 0.00005 -0.00010 0.00117 0.00107 1.12266 D43 1.12714 0.00001 -0.00013 0.00072 0.00059 1.12774 D44 -1.00106 -0.00006 -0.00033 0.00000 -0.00033 -1.00139 D45 -3.04747 -0.00002 -0.00021 0.00025 0.00004 -3.04742 D46 -3.11459 0.00003 -0.00011 0.00080 0.00070 -3.11389 D47 1.04039 -0.00004 -0.00031 0.00009 -0.00023 1.04016 D48 -1.00601 0.00000 -0.00019 0.00033 0.00015 -1.00587 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.006154 0.001800 NO RMS Displacement 0.001103 0.001200 YES Predicted change in Energy=-2.438827D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003536 0.002850 0.003803 2 6 0 -0.009124 -0.011551 1.524106 3 6 0 1.361353 0.002850 2.182244 4 6 0 2.282100 1.087417 1.582309 5 6 0 2.341382 0.993812 0.051411 6 6 0 0.937950 1.087417 -0.563032 7 1 0 0.984986 0.992326 -1.654034 8 1 0 0.513969 2.078555 -0.351061 9 1 0 2.806793 0.041151 -0.240189 10 1 0 2.978715 1.792084 -0.347906 11 1 0 1.906415 2.078555 1.871363 12 1 0 3.284352 0.992326 2.015887 13 1 0 1.815375 -0.984767 2.008477 14 1 0 1.233429 0.123288 3.262354 15 8 0 -1.044491 -0.043568 2.172809 16 1 0 0.350875 -0.984767 -0.328948 17 1 0 -1.031270 0.123288 -0.352237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520381 0.000000 3 C 2.570705 1.520381 0.000000 4 C 2.981961 2.541815 1.544015 0.000000 5 C 2.546156 2.950333 2.546156 1.534902 0.000000 6 C 1.544015 2.541815 2.981961 2.531645 1.534902 7 H 2.169023 3.478017 3.979667 3.487903 2.179073 8 H 2.168476 2.856295 3.382934 2.801171 2.162889 9 H 2.821160 3.323387 2.821160 2.165981 1.099637 10 H 3.495551 3.960393 3.495551 2.169690 1.096761 11 H 3.382934 2.856295 2.168476 1.098657 2.162889 12 H 3.979667 3.478017 2.169023 1.096148 2.179073 13 H 2.881413 2.123808 1.100781 2.166425 2.832237 14 H 3.487512 2.140940 1.094306 2.202681 3.506497 15 O 2.406310 1.222221 2.406310 3.562867 4.128028 16 H 1.100781 2.123808 2.881413 3.417086 2.832237 17 H 1.094306 2.140940 3.487512 3.956062 3.506497 6 7 8 9 10 6 C 0.000000 7 H 1.096148 0.000000 8 H 1.098657 1.760537 0.000000 9 H 2.165981 2.494529 3.069259 0.000000 10 H 2.169690 2.514069 2.481340 1.762648 0.000000 11 H 2.801171 3.802283 2.622609 3.069259 2.481340 12 H 3.487903 4.330751 3.802283 2.494529 2.514069 13 H 3.417086 4.244105 4.079830 2.663065 3.823192 14 H 3.956062 4.998782 4.171026 3.840576 4.343371 15 O 3.562867 4.453827 3.647207 4.545560 5.090167 16 H 2.166425 2.463097 3.067740 2.663065 3.823192 17 H 2.202681 2.552487 2.492154 3.840576 4.343371 11 12 13 14 15 11 H 0.000000 12 H 1.760537 0.000000 13 H 3.067740 2.463097 0.000000 14 H 2.492154 2.552487 1.771625 0.000000 15 O 3.647207 4.453827 3.015243 2.530587 0.000000 16 H 4.079830 4.244105 2.758317 3.860588 3.015243 17 H 4.171026 4.998782 3.860588 4.265457 2.530587 16 17 16 H 0.000000 17 H 1.771625 0.000000 Stoichiometry C6H10O Framework group CS[SG(C2H2O),X(C4H8)] Deg. of freedom 25 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 0.152603 0.497216 1.285353 2 6 0 -0.407516 1.085176 -0.000000 3 6 0 0.152603 0.497216 -1.285353 4 6 0 0.152603 -1.046675 -1.265822 5 6 0 0.825503 -1.595147 0.000000 6 6 0 0.152603 -1.046675 1.265822 7 1 0 0.655199 -1.420495 2.165376 8 1 0 -0.884240 -1.407140 1.311304 9 1 0 1.889325 -1.316787 0.000000 10 1 0 0.785716 -2.691186 0.000000 11 1 0 -0.884240 -1.407140 -1.311304 12 1 0 0.655199 -1.420495 -2.165376 13 1 0 1.190574 0.851526 -1.379159 14 1 0 -0.412123 0.897898 -2.132729 15 8 0 -1.243031 1.977217 -0.000000 16 1 0 1.190574 0.851526 1.379159 17 1 0 -0.412123 0.897898 2.132729 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2017009 2.4658274 1.7264641 Standard basis: 6-31G(d) (6D, 7F) There are 75 symmetry adapted cartesian basis functions of A' symmetry. There are 50 symmetry adapted cartesian basis functions of A" symmetry. There are 75 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.4535532111 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.152603 0.497216 1.285353 2 C 2 1.9255 1.100 -0.407516 1.085176 -0.000000 3 C 3 1.9255 1.100 0.152603 0.497216 -1.285353 4 C 4 1.9255 1.100 0.152603 -1.046675 -1.265822 5 C 5 1.9255 1.100 0.825503 -1.595147 0.000000 6 C 6 1.9255 1.100 0.152603 -1.046675 1.265822 7 H 7 1.4430 1.100 0.655199 -1.420495 2.165376 8 H 8 1.4430 1.100 -0.884240 -1.407140 1.311304 9 H 9 1.4430 1.100 1.889325 -1.316787 0.000000 10 H 10 1.4430 1.100 0.785716 -2.691186 0.000000 11 H 11 1.4430 1.100 -0.884240 -1.407140 -1.311304 12 H 12 1.4430 1.100 0.655199 -1.420495 -2.165376 13 H 13 1.4430 1.100 1.190574 0.851526 -1.379159 14 H 14 1.4430 1.100 -0.412123 0.897898 -2.132729 15 O 15 1.7500 1.100 -1.243031 1.977217 -0.000000 16 H 16 1.4430 1.100 1.190574 0.851526 1.379159 17 H 17 1.4430 1.100 -0.412123 0.897898 2.132729 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.63D-03 NBF= 75 50 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 75 50 Initial guess from the checkpoint file: "/scratch/webmo-13362/556910/Gau-15973.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000219 Ang= -0.03 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=46573498. 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= 4884528. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 456. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1062 617. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 464. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 1272 1255. Error on total polarization charges = 0.00719 SCF Done: E(RB3LYP) = -309.897094030 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0097 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 -0.000129027 -0.000159845 0.000116321 2 6 0.000194468 -0.000011653 -0.000121843 3 6 -0.000160954 -0.000159845 0.000065365 4 6 0.000082969 0.000113508 -0.000025927 5 6 -0.000018647 -0.000052665 0.000011683 6 6 0.000059522 0.000113508 -0.000063350 7 1 -0.000006754 -0.000009773 0.000028866 8 1 -0.000017094 -0.000012767 0.000000400 9 1 0.000014280 -0.000004078 -0.000008947 10 1 -0.000014737 -0.000021146 0.000009234 11 1 -0.000007817 -0.000012767 0.000015208 12 1 -0.000028920 -0.000009773 -0.000006514 13 1 0.000029442 0.000057782 -0.000013154 14 1 0.000034825 0.000021477 -0.000010359 15 8 -0.000080748 0.000068778 0.000050592 16 1 0.000024679 0.000057782 -0.000020755 17 1 0.000024513 0.000021477 -0.000026819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194468 RMS 0.000068376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092802 RMS 0.000023368 Search for a local minimum. Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -2.76D-06 DEPred=-2.44D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 5.9152D-01 3.0664D-02 Trust test= 1.13D+00 RLast= 1.02D-02 DXMaxT set to 3.52D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00504 0.00512 0.00603 0.01658 0.02159 Eigenvalues --- 0.03402 0.04040 0.04143 0.04426 0.04833 Eigenvalues --- 0.04944 0.05567 0.05818 0.06178 0.06890 Eigenvalues --- 0.08051 0.08080 0.08134 0.08417 0.09118 Eigenvalues --- 0.09336 0.09668 0.12081 0.12607 0.16338 Eigenvalues --- 0.17971 0.22891 0.24998 0.27320 0.27729 Eigenvalues --- 0.27998 0.28867 0.29787 0.30148 0.31909 Eigenvalues --- 0.31937 0.31942 0.31949 0.31968 0.31997 Eigenvalues --- 0.32005 0.32061 0.32157 0.33481 0.96665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-9.93527251D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.86698 -0.86698 Iteration 1 RMS(Cart)= 0.00097129 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 6.69D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87310 -0.00004 -0.00082 0.00039 -0.00043 2.87267 R2 2.91777 0.00006 0.00129 -0.00076 0.00053 2.91830 R3 2.08018 -0.00004 -0.00005 -0.00009 -0.00013 2.08004 R4 2.06794 -0.00001 -0.00031 0.00018 -0.00013 2.06781 R5 2.87310 -0.00004 -0.00082 0.00039 -0.00043 2.87267 R6 2.30966 0.00009 0.00043 -0.00020 0.00023 2.30990 R7 2.91777 0.00006 0.00129 -0.00076 0.00053 2.91830 R8 2.08018 -0.00004 -0.00005 -0.00009 -0.00013 2.08004 R9 2.06794 -0.00001 -0.00031 0.00018 -0.00013 2.06781 R10 2.90054 -0.00000 -0.00024 0.00023 -0.00001 2.90054 R11 2.07616 -0.00000 -0.00038 0.00028 -0.00011 2.07605 R12 2.07142 -0.00003 0.00010 -0.00020 -0.00011 2.07131 R13 2.90054 -0.00000 -0.00024 0.00023 -0.00001 2.90054 R14 2.07801 0.00001 -0.00036 0.00031 -0.00005 2.07797 R15 2.07258 -0.00003 0.00035 -0.00039 -0.00004 2.07254 R16 2.07142 -0.00003 0.00010 -0.00020 -0.00011 2.07131 R17 2.07616 -0.00000 -0.00038 0.00028 -0.00011 2.07605 A1 1.95627 -0.00003 -0.00003 -0.00055 -0.00058 1.95568 A2 1.87021 0.00003 0.00077 -0.00004 0.00074 1.87094 A3 1.89962 0.00004 -0.00062 0.00090 0.00029 1.89991 A4 1.89961 -0.00002 -0.00084 0.00029 -0.00056 1.89905 A5 1.95618 -0.00003 0.00020 -0.00041 -0.00022 1.95596 A6 1.87839 0.00001 0.00058 -0.00016 0.00042 1.87881 A7 2.01468 0.00005 -0.00061 0.00063 0.00003 2.01471 A8 2.13423 -0.00002 0.00031 -0.00031 -0.00001 2.13422 A9 2.13423 -0.00002 0.00031 -0.00031 -0.00001 2.13422 A10 1.95627 -0.00003 -0.00003 -0.00055 -0.00058 1.95568 A11 1.87021 0.00003 0.00077 -0.00004 0.00074 1.87094 A12 1.89962 0.00004 -0.00062 0.00090 0.00029 1.89991 A13 1.89961 -0.00002 -0.00084 0.00029 -0.00056 1.89905 A14 1.95618 -0.00003 0.00020 -0.00041 -0.00022 1.95596 A15 1.87839 0.00001 0.00058 -0.00016 0.00042 1.87881 A16 1.94737 -0.00001 0.00022 -0.00044 -0.00022 1.94715 A17 1.90450 -0.00001 -0.00019 0.00007 -0.00011 1.90439 A18 1.90776 -0.00001 0.00072 -0.00079 -0.00007 1.90769 A19 1.90777 0.00001 -0.00058 0.00080 0.00022 1.90799 A20 1.93254 0.00001 -0.00038 0.00038 -0.00000 1.93254 A21 1.86173 0.00000 0.00021 -0.00001 0.00020 1.86193 A22 1.93932 -0.00000 0.00015 0.00007 0.00021 1.93953 A23 1.91099 0.00001 -0.00052 0.00053 0.00001 1.91100 A24 1.91898 -0.00001 0.00036 -0.00046 -0.00009 1.91889 A25 1.91099 0.00001 -0.00052 0.00053 0.00001 1.91100 A26 1.91898 -0.00001 0.00036 -0.00046 -0.00009 1.91889 A27 1.86300 -0.00000 0.00015 -0.00021 -0.00006 1.86294 A28 1.94737 -0.00001 0.00022 -0.00044 -0.00022 1.94715 A29 1.90776 -0.00001 0.00072 -0.00079 -0.00007 1.90769 A30 1.90450 -0.00001 -0.00019 0.00007 -0.00011 1.90439 A31 1.93254 0.00001 -0.00038 0.00038 -0.00000 1.93254 A32 1.90777 0.00001 -0.00058 0.00080 0.00022 1.90799 A33 1.86173 0.00000 0.00021 -0.00001 0.00020 1.86193 D1 -0.83951 -0.00001 -0.00169 -0.00021 -0.00191 -0.84142 D2 2.31209 -0.00002 -0.00220 -0.00131 -0.00351 2.30858 D3 1.24335 -0.00004 -0.00225 -0.00021 -0.00246 1.24089 D4 -1.88823 -0.00005 -0.00275 -0.00131 -0.00406 -1.89229 D5 -3.01329 0.00001 -0.00148 0.00005 -0.00143 -3.01472 D6 0.13831 0.00000 -0.00198 -0.00105 -0.00303 0.13528 D7 0.89979 -0.00000 0.00031 0.00030 0.00060 0.90039 D8 3.04315 -0.00000 0.00047 -0.00006 0.00041 3.04356 D9 -1.21014 -0.00001 0.00102 -0.00047 0.00054 -1.20960 D10 -1.16572 -0.00001 -0.00009 0.00050 0.00040 -1.16532 D11 0.97764 -0.00001 0.00007 0.00014 0.00021 0.97785 D12 3.00753 -0.00002 0.00062 -0.00027 0.00034 3.00788 D13 3.04185 0.00001 -0.00038 0.00076 0.00038 3.04224 D14 -1.09797 0.00001 -0.00021 0.00040 0.00019 -1.09778 D15 0.93192 0.00000 0.00033 -0.00001 0.00032 0.93224 D16 0.83951 0.00001 0.00169 0.00021 0.00191 0.84142 D17 -1.24335 0.00004 0.00225 0.00021 0.00246 -1.24089 D18 3.01329 -0.00001 0.00148 -0.00005 0.00143 3.01472 D19 -2.31209 0.00002 0.00220 0.00131 0.00351 -2.30858 D20 1.88823 0.00005 0.00275 0.00131 0.00406 1.89229 D21 -0.13831 -0.00000 0.00198 0.00105 0.00303 -0.13528 D22 -0.89979 0.00000 -0.00031 -0.00030 -0.00060 -0.90039 D23 1.21014 0.00001 -0.00102 0.00047 -0.00054 1.20960 D24 -3.04315 0.00000 -0.00047 0.00006 -0.00041 -3.04356 D25 1.16572 0.00001 0.00009 -0.00050 -0.00040 1.16532 D26 -3.00753 0.00002 -0.00062 0.00027 -0.00034 -3.00788 D27 -0.97764 0.00001 -0.00007 -0.00014 -0.00021 -0.97785 D28 -3.04185 -0.00001 0.00038 -0.00076 -0.00038 -3.04224 D29 -0.93192 -0.00000 -0.00033 0.00001 -0.00032 -0.93224 D30 1.09797 -0.00001 0.00021 -0.00040 -0.00019 1.09778 D31 0.98536 0.00002 -0.00141 0.00129 -0.00012 0.98524 D32 -1.12774 -0.00000 -0.00051 0.00023 -0.00028 -1.12802 D33 3.11389 0.00000 -0.00061 0.00044 -0.00016 3.11373 D34 -1.12266 0.00002 -0.00093 0.00094 0.00001 -1.12265 D35 3.04742 0.00000 -0.00004 -0.00011 -0.00015 3.04728 D36 1.00587 0.00001 -0.00013 0.00010 -0.00003 1.00584 D37 3.11449 0.00001 -0.00061 0.00024 -0.00036 3.11413 D38 1.00139 -0.00001 0.00029 -0.00081 -0.00052 1.00088 D39 -1.04016 -0.00001 0.00020 -0.00060 -0.00040 -1.04056 D40 -0.98536 -0.00002 0.00141 -0.00129 0.00012 -0.98524 D41 -3.11449 -0.00001 0.00061 -0.00024 0.00036 -3.11413 D42 1.12266 -0.00002 0.00093 -0.00094 -0.00001 1.12265 D43 1.12774 0.00000 0.00051 -0.00023 0.00028 1.12802 D44 -1.00139 0.00001 -0.00029 0.00081 0.00052 -1.00088 D45 -3.04742 -0.00000 0.00004 0.00011 0.00015 -3.04728 D46 -3.11389 -0.00000 0.00061 -0.00044 0.00016 -3.11373 D47 1.04016 0.00001 -0.00020 0.00060 0.00040 1.04056 D48 -1.00587 -0.00001 0.00013 -0.00010 0.00003 -1.00584 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.007615 0.001800 NO RMS Displacement 0.000971 0.001200 YES Predicted change in Energy=-4.968001D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003436 0.002160 0.003957 2 6 0 -0.009022 -0.011015 1.524042 3 6 0 1.361258 0.002160 2.182087 4 6 0 2.282008 1.087303 1.582471 5 6 0 2.341154 0.994008 0.051554 6 6 0 0.937764 1.087303 -0.563020 7 1 0 0.984903 0.992050 -1.653948 8 1 0 0.513283 2.078165 -0.351045 9 1 0 2.806938 0.041629 -0.240280 10 1 0 2.978192 1.792576 -0.347578 11 1 0 1.906101 2.078165 1.871974 12 1 0 3.284238 0.992050 2.015923 13 1 0 1.815699 -0.985013 2.007335 14 1 0 1.233732 0.122138 3.262224 15 8 0 -1.044567 -0.039538 2.172856 16 1 0 0.352044 -0.985013 -0.328742 17 1 0 -1.031021 0.122138 -0.352453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520152 0.000000 3 C 2.570338 1.520152 0.000000 4 C 2.982029 2.541365 1.544298 0.000000 5 C 2.546199 2.949850 2.546199 1.534897 0.000000 6 C 1.544298 2.541365 2.982029 2.531823 1.534897 7 H 2.169181 3.477592 3.979534 3.487974 2.179026 8 H 2.168599 2.855420 3.383137 2.801550 2.163006 9 H 2.821243 3.323437 2.821243 2.165966 1.099612 10 H 3.495608 3.959716 3.495608 2.169602 1.096739 11 H 3.383137 2.855420 2.168599 1.098601 2.163006 12 H 3.979534 3.477592 2.169181 1.096092 2.179026 13 H 2.880501 2.124112 1.100711 2.166206 2.831555 14 H 3.487303 2.140898 1.094237 2.202725 3.506414 15 O 2.406204 1.222345 2.406204 3.561520 4.126893 16 H 1.100711 2.124112 2.880501 3.416430 2.831555 17 H 1.094237 2.140898 3.487303 3.956215 3.506414 6 7 8 9 10 6 C 0.000000 7 H 1.096092 0.000000 8 H 1.098601 1.760576 0.000000 9 H 2.165966 2.494307 3.069300 0.000000 10 H 2.169602 2.514089 2.481401 1.762571 0.000000 11 H 2.801550 3.802680 2.623310 3.069300 2.481401 12 H 3.487974 4.330692 3.802680 2.494307 2.514089 13 H 3.416430 4.243111 4.079375 2.662391 3.822566 14 H 3.956215 4.998741 4.171426 3.840442 4.343291 15 O 3.561520 4.452791 3.644397 4.545757 5.088401 16 H 2.166206 2.462815 3.067499 2.662391 3.822566 17 H 2.202725 2.552369 2.492171 3.840442 4.343291 11 12 13 14 15 11 H 0.000000 12 H 1.760576 0.000000 13 H 3.067499 2.462815 0.000000 14 H 2.492171 2.552369 1.771783 0.000000 15 O 3.644397 4.452791 3.017025 2.530515 0.000000 16 H 4.079375 4.243111 2.756727 3.859818 3.017025 17 H 4.171426 4.998741 3.859818 4.265559 2.530515 16 17 16 H 0.000000 17 H 1.771783 0.000000 Stoichiometry C6H10O Framework group CS[SG(C2H2O),X(C4H8)] Deg. of freedom 25 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 0.153279 0.498022 1.285169 2 6 0 -0.407831 1.084844 -0.000000 3 6 0 0.153279 0.498022 -1.285169 4 6 0 0.153279 -1.046155 -1.265911 5 6 0 0.826074 -1.594540 0.000000 6 6 0 0.153279 -1.046155 1.265911 7 1 0 0.656153 -1.419724 2.165346 8 1 0 -0.883543 -1.406477 1.311655 9 1 0 1.889909 -1.316328 0.000000 10 1 0 0.786206 -2.690554 0.000000 11 1 0 -0.883543 -1.406477 -1.311655 12 1 0 0.656153 -1.419724 -2.165346 13 1 0 1.191429 0.851750 -1.378363 14 1 0 -0.411030 0.898604 -2.132780 15 8 0 -1.246285 1.974293 -0.000000 16 1 0 1.191429 0.851750 1.378363 17 1 0 -0.411030 0.898604 2.132780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2003154 2.4667141 1.7272307 Standard basis: 6-31G(d) (6D, 7F) There are 75 symmetry adapted cartesian basis functions of A' symmetry. There are 50 symmetry adapted cartesian basis functions of A" symmetry. There are 75 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.4669700355 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.153279 0.498022 1.285169 2 C 2 1.9255 1.100 -0.407831 1.084844 -0.000000 3 C 3 1.9255 1.100 0.153279 0.498022 -1.285169 4 C 4 1.9255 1.100 0.153279 -1.046155 -1.265911 5 C 5 1.9255 1.100 0.826074 -1.594540 0.000000 6 C 6 1.9255 1.100 0.153279 -1.046155 1.265911 7 H 7 1.4430 1.100 0.656153 -1.419724 2.165346 8 H 8 1.4430 1.100 -0.883543 -1.406477 1.311655 9 H 9 1.4430 1.100 1.889909 -1.316328 0.000000 10 H 10 1.4430 1.100 0.786206 -2.690554 0.000000 11 H 11 1.4430 1.100 -0.883543 -1.406477 -1.311655 12 H 12 1.4430 1.100 0.656153 -1.419724 -2.165346 13 H 13 1.4430 1.100 1.191429 0.851750 -1.378363 14 H 14 1.4430 1.100 -0.411030 0.898604 -2.132780 15 O 15 1.7500 1.100 -1.246285 1.974293 -0.000000 16 H 16 1.4430 1.100 1.191429 0.851750 1.378363 17 H 17 1.4430 1.100 -0.411030 0.898604 2.132780 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.63D-03 NBF= 75 50 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 75 50 Initial guess from the checkpoint file: "/scratch/webmo-13362/556910/Gau-15973.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000439 Ang= -0.05 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=46573498. 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= 4884528. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 454. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1271 210. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 454. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 1017 332. Error on total polarization charges = 0.00719 SCF Done: E(RB3LYP) = -309.897094759 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0097 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 -0.000003821 -0.000072159 -0.000013118 2 6 -0.000021257 0.000030464 0.000013318 3 6 0.000010138 -0.000072159 0.000009160 4 6 -0.000014719 0.000015846 -0.000022391 5 6 -0.000010247 -0.000003004 0.000006420 6 6 0.000013728 0.000015846 0.000023012 7 1 -0.000011098 -0.000005516 -0.000000833 8 1 -0.000014153 0.000020725 -0.000000017 9 1 0.000013535 -0.000018546 -0.000008480 10 1 0.000000359 -0.000008658 -0.000000225 11 1 -0.000006158 0.000020725 0.000012743 12 1 -0.000004092 -0.000005516 0.000010350 13 1 0.000004331 0.000012774 0.000002544 14 1 0.000019965 0.000010440 0.000024601 15 8 0.000037319 0.000035525 -0.000023382 16 1 -0.000000400 0.000012774 -0.000005007 17 1 -0.000013428 0.000010440 -0.000028696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072159 RMS 0.000020997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045499 RMS 0.000013249 Search for a local minimum. Step number 6 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -7.29D-07 DEPred=-4.97D-07 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.04D-02 DXMaxT set to 3.52D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00315 0.00504 0.00554 0.01607 0.02160 Eigenvalues --- 0.03405 0.04043 0.04136 0.04382 0.04869 Eigenvalues --- 0.04945 0.05576 0.05822 0.06232 0.06889 Eigenvalues --- 0.08053 0.08131 0.08343 0.08490 0.08819 Eigenvalues --- 0.09329 0.09664 0.12081 0.12613 0.16334 Eigenvalues --- 0.17707 0.22407 0.24999 0.27728 0.27998 Eigenvalues --- 0.28443 0.29277 0.30147 0.30919 0.31906 Eigenvalues --- 0.31937 0.31942 0.31957 0.31969 0.31997 Eigenvalues --- 0.32022 0.32061 0.32915 0.35522 0.99560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-5.00656758D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.94886 -0.83798 -0.11088 Iteration 1 RMS(Cart)= 0.00107582 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 ClnCor: largest displacement from symmetrization is 2.12D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87267 0.00003 -0.00052 0.00031 -0.00021 2.87246 R2 2.91830 -0.00000 0.00067 -0.00031 0.00036 2.91866 R3 2.08004 -0.00001 -0.00013 0.00007 -0.00007 2.07997 R4 2.06781 0.00002 -0.00017 0.00019 0.00002 2.06783 R5 2.87267 0.00003 -0.00052 0.00031 -0.00021 2.87246 R6 2.30990 -0.00005 0.00028 -0.00020 0.00008 2.30997 R7 2.91830 -0.00000 0.00067 -0.00031 0.00036 2.91866 R8 2.08004 -0.00001 -0.00013 0.00007 -0.00007 2.07997 R9 2.06781 0.00002 -0.00017 0.00019 0.00002 2.06783 R10 2.90054 0.00000 -0.00004 0.00004 0.00001 2.90054 R11 2.07605 0.00002 -0.00015 0.00018 0.00003 2.07608 R12 2.07131 0.00000 -0.00009 0.00009 0.00000 2.07132 R13 2.90054 0.00000 -0.00004 0.00004 0.00001 2.90054 R14 2.07797 0.00002 -0.00009 0.00013 0.00004 2.07801 R15 2.07254 -0.00001 0.00000 0.00003 0.00004 2.07258 R16 2.07131 0.00000 -0.00009 0.00009 0.00000 2.07132 R17 2.07605 0.00002 -0.00015 0.00018 0.00003 2.07608 A1 1.95568 -0.00003 -0.00055 -0.00019 -0.00075 1.95493 A2 1.87094 0.00001 0.00080 -0.00013 0.00067 1.87161 A3 1.89991 0.00003 0.00019 0.00011 0.00030 1.90020 A4 1.89905 0.00001 -0.00064 0.00043 -0.00021 1.89885 A5 1.95596 -0.00002 -0.00018 -0.00006 -0.00024 1.95572 A6 1.87881 -0.00000 0.00047 -0.00016 0.00031 1.87912 A7 2.01471 0.00003 -0.00005 -0.00007 -0.00013 2.01458 A8 2.13422 -0.00001 0.00003 0.00004 0.00007 2.13429 A9 2.13422 -0.00001 0.00003 0.00004 0.00007 2.13429 A10 1.95568 -0.00003 -0.00055 -0.00019 -0.00075 1.95493 A11 1.87094 0.00001 0.00080 -0.00013 0.00067 1.87161 A12 1.89991 0.00003 0.00019 0.00011 0.00030 1.90020 A13 1.89905 0.00001 -0.00064 0.00043 -0.00021 1.89885 A14 1.95596 -0.00002 -0.00018 -0.00006 -0.00024 1.95572 A15 1.87881 -0.00000 0.00047 -0.00016 0.00031 1.87912 A16 1.94715 0.00001 -0.00018 0.00007 -0.00011 1.94704 A17 1.90439 -0.00000 -0.00013 0.00008 -0.00005 1.90434 A18 1.90769 -0.00001 0.00003 -0.00012 -0.00009 1.90760 A19 1.90799 0.00000 0.00013 0.00000 0.00014 1.90813 A20 1.93254 0.00000 -0.00005 0.00008 0.00003 1.93257 A21 1.86193 0.00000 0.00021 -0.00012 0.00009 1.86202 A22 1.93953 0.00000 0.00022 -0.00009 0.00013 1.93966 A23 1.91100 0.00000 -0.00006 0.00002 -0.00004 1.91096 A24 1.91889 -0.00000 -0.00004 0.00004 0.00000 1.91889 A25 1.91100 0.00000 -0.00006 0.00002 -0.00004 1.91096 A26 1.91889 -0.00000 -0.00004 0.00004 0.00000 1.91889 A27 1.86294 -0.00000 -0.00004 -0.00002 -0.00006 1.86288 A28 1.94715 0.00001 -0.00018 0.00007 -0.00011 1.94704 A29 1.90769 -0.00001 0.00003 -0.00012 -0.00009 1.90760 A30 1.90439 -0.00000 -0.00013 0.00008 -0.00005 1.90434 A31 1.93254 0.00000 -0.00005 0.00008 0.00003 1.93257 A32 1.90799 0.00000 0.00013 0.00000 0.00014 1.90813 A33 1.86193 0.00000 0.00021 -0.00012 0.00009 1.86202 D1 -0.84142 -0.00002 -0.00202 -0.00033 -0.00235 -0.84377 D2 2.30858 -0.00002 -0.00361 -0.00011 -0.00371 2.30487 D3 1.24089 -0.00002 -0.00262 0.00001 -0.00261 1.23828 D4 -1.89229 -0.00001 -0.00420 0.00023 -0.00397 -1.89627 D5 -3.01472 0.00000 -0.00155 -0.00019 -0.00174 -3.01646 D6 0.13528 0.00000 -0.00313 0.00003 -0.00310 0.13218 D7 0.90039 0.00000 0.00061 0.00023 0.00084 0.90124 D8 3.04356 0.00001 0.00045 0.00029 0.00074 3.04430 D9 -1.20960 -0.00000 0.00064 0.00013 0.00078 -1.20882 D10 -1.16532 -0.00000 0.00037 0.00023 0.00060 -1.16472 D11 0.97785 0.00000 0.00021 0.00029 0.00049 0.97835 D12 3.00788 -0.00001 0.00040 0.00013 0.00053 3.00841 D13 3.04224 0.00000 0.00031 0.00018 0.00050 3.04273 D14 -1.09778 0.00001 0.00015 0.00024 0.00039 -1.09739 D15 0.93224 -0.00000 0.00035 0.00008 0.00043 0.93267 D16 0.84142 0.00002 0.00202 0.00033 0.00235 0.84377 D17 -1.24089 0.00002 0.00262 -0.00001 0.00261 -1.23828 D18 3.01472 -0.00000 0.00155 0.00019 0.00174 3.01646 D19 -2.30858 0.00002 0.00361 0.00011 0.00371 -2.30487 D20 1.89229 0.00001 0.00420 -0.00023 0.00397 1.89627 D21 -0.13528 -0.00000 0.00313 -0.00003 0.00310 -0.13218 D22 -0.90039 -0.00000 -0.00061 -0.00023 -0.00084 -0.90124 D23 1.20960 0.00000 -0.00064 -0.00013 -0.00078 1.20882 D24 -3.04356 -0.00001 -0.00045 -0.00029 -0.00074 -3.04430 D25 1.16532 0.00000 -0.00037 -0.00023 -0.00060 1.16472 D26 -3.00788 0.00001 -0.00040 -0.00013 -0.00053 -3.00841 D27 -0.97785 -0.00000 -0.00021 -0.00029 -0.00049 -0.97835 D28 -3.04224 -0.00000 -0.00031 -0.00018 -0.00050 -3.04273 D29 -0.93224 0.00000 -0.00035 -0.00008 -0.00043 -0.93267 D30 1.09778 -0.00001 -0.00015 -0.00024 -0.00039 1.09739 D31 0.98524 0.00001 -0.00030 0.00012 -0.00017 0.98506 D32 -1.12802 0.00000 -0.00033 0.00015 -0.00018 -1.12820 D33 3.11373 0.00001 -0.00023 0.00014 -0.00009 3.11365 D34 -1.12265 0.00001 -0.00011 -0.00003 -0.00013 -1.12279 D35 3.04728 -0.00000 -0.00014 0.00000 -0.00014 3.04714 D36 1.00584 0.00000 -0.00004 -0.00000 -0.00005 1.00580 D37 3.11413 0.00000 -0.00042 0.00007 -0.00035 3.11378 D38 1.00088 -0.00001 -0.00046 0.00010 -0.00035 1.00052 D39 -1.04056 -0.00000 -0.00035 0.00009 -0.00026 -1.04082 D40 -0.98524 -0.00001 0.00030 -0.00012 0.00017 -0.98506 D41 -3.11413 -0.00000 0.00042 -0.00007 0.00035 -3.11378 D42 1.12265 -0.00001 0.00011 0.00003 0.00013 1.12279 D43 1.12802 -0.00000 0.00033 -0.00015 0.00018 1.12820 D44 -1.00088 0.00001 0.00046 -0.00010 0.00035 -1.00052 D45 -3.04728 0.00000 0.00014 -0.00000 0.00014 -3.04714 D46 -3.11373 -0.00001 0.00023 -0.00014 0.00009 -3.11365 D47 1.04056 0.00000 0.00035 -0.00009 0.00026 1.04082 D48 -1.00584 -0.00000 0.00004 0.00000 0.00005 -1.00580 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008393 0.001800 NO RMS Displacement 0.001076 0.001200 YES Predicted change in Energy=-2.485558D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003260 0.001386 0.004020 2 6 0 -0.008964 -0.010268 1.524006 3 6 0 1.361278 0.001386 2.181901 4 6 0 2.281862 1.087135 1.582633 5 6 0 2.340950 0.994293 0.051682 6 6 0 0.937554 1.087135 -0.562959 7 1 0 0.984741 0.991845 -1.653882 8 1 0 0.512546 2.077777 -0.350934 9 1 0 2.807149 0.042173 -0.240412 10 1 0 2.977700 1.793210 -0.347270 11 1 0 1.905680 2.077777 1.872588 12 1 0 3.284108 0.991845 2.016040 13 1 0 1.815842 -0.985511 2.006146 14 1 0 1.234260 0.120845 3.262169 15 8 0 -1.044612 -0.035096 2.172885 16 1 0 0.353177 -0.985511 -0.328352 17 1 0 -1.030741 0.120845 -0.352904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520041 0.000000 3 C 2.570045 1.520041 0.000000 4 C 2.982055 2.540790 1.544489 0.000000 5 C 2.546263 2.949402 2.546263 1.534901 0.000000 6 C 1.544489 2.540790 2.982055 2.531941 1.534901 7 H 2.169285 3.477162 3.979450 3.488070 2.179049 8 H 2.168743 2.854348 3.383341 2.801879 2.163122 9 H 2.821313 3.323614 2.821313 2.165956 1.099633 10 H 3.495735 3.959087 3.495735 2.169622 1.096760 11 H 3.383341 2.854348 2.168743 1.098617 2.163122 12 H 3.979450 3.477162 2.169285 1.096093 2.179049 13 H 2.879515 2.124494 1.100675 2.166194 2.831129 14 H 3.487300 2.141030 1.094249 2.202732 3.506408 15 O 2.406183 1.222386 2.406183 3.559948 4.125672 16 H 1.100675 2.124494 2.879515 3.415779 2.831129 17 H 1.094249 2.141030 3.487300 3.956432 3.506408 6 7 8 9 10 6 C 0.000000 7 H 1.096093 0.000000 8 H 1.098617 1.760651 0.000000 9 H 2.165956 2.494182 3.069381 0.000000 10 H 2.169622 2.514221 2.481527 1.762565 0.000000 11 H 2.801879 3.803073 2.623903 3.069381 2.481527 12 H 3.488070 4.330753 3.803073 2.494182 2.514221 13 H 3.415779 4.242225 4.078987 2.661925 3.822272 14 H 3.956432 4.998846 4.171926 3.840344 4.343321 15 O 3.559948 4.451632 3.641241 4.545991 5.086539 16 H 2.166194 2.462893 3.067514 2.661925 3.822272 17 H 2.202732 2.552127 2.492253 3.840344 4.343321 11 12 13 14 15 11 H 0.000000 12 H 1.760651 0.000000 13 H 3.067514 2.462893 0.000000 14 H 2.492253 2.552127 1.771964 0.000000 15 O 3.641241 4.451632 3.018822 2.530636 0.000000 16 H 4.078987 4.242225 2.754863 3.859038 3.018822 17 H 4.171926 4.998846 3.859038 4.266027 2.530636 16 17 16 H 0.000000 17 H 1.771964 0.000000 Stoichiometry C6H10O Framework group CS[SG(C2H2O),X(C4H8)] Deg. of freedom 25 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 0.154079 0.498870 1.285022 2 6 0 -0.408395 1.084417 -0.000000 3 6 0 0.154079 0.498870 -1.285022 4 6 0 0.154079 -1.045502 -1.265971 5 6 0 0.826763 -1.593896 0.000000 6 6 0 0.154079 -1.045502 1.265971 7 1 0 0.657165 -1.418857 2.165376 8 1 0 -0.882766 -1.405775 1.311952 9 1 0 1.890640 -1.315761 0.000000 10 1 0 0.786876 -2.689930 0.000000 11 1 0 -0.882766 -1.405775 -1.311952 12 1 0 0.657165 -1.418857 -2.165376 13 1 0 1.192331 0.852393 -1.377431 14 1 0 -0.409777 0.899319 -2.133013 15 8 0 -1.249941 1.970998 -0.000000 16 1 0 1.192331 0.852393 1.377431 17 1 0 -0.409777 0.899319 2.133013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1986640 2.4677029 1.7280751 Standard basis: 6-31G(d) (6D, 7F) There are 75 symmetry adapted cartesian basis functions of A' symmetry. There are 50 symmetry adapted cartesian basis functions of A" symmetry. There are 75 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.4793875506 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.154079 0.498870 1.285022 2 C 2 1.9255 1.100 -0.408395 1.084417 -0.000000 3 C 3 1.9255 1.100 0.154079 0.498870 -1.285022 4 C 4 1.9255 1.100 0.154079 -1.045502 -1.265971 5 C 5 1.9255 1.100 0.826763 -1.593896 0.000000 6 C 6 1.9255 1.100 0.154079 -1.045502 1.265971 7 H 7 1.4430 1.100 0.657165 -1.418857 2.165376 8 H 8 1.4430 1.100 -0.882766 -1.405775 1.311952 9 H 9 1.4430 1.100 1.890640 -1.315761 0.000000 10 H 10 1.4430 1.100 0.786876 -2.689930 0.000000 11 H 11 1.4430 1.100 -0.882766 -1.405775 -1.311952 12 H 12 1.4430 1.100 0.657165 -1.418857 -2.165376 13 H 13 1.4430 1.100 1.192331 0.852393 -1.377431 14 H 14 1.4430 1.100 -0.409777 0.899319 -2.133013 15 O 15 1.7500 1.100 -1.249941 1.970998 -0.000000 16 H 16 1.4430 1.100 1.192331 0.852393 1.377431 17 H 17 1.4430 1.100 -0.409777 0.899319 2.133013 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.63D-03 NBF= 75 50 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 75 50 Initial guess from the checkpoint file: "/scratch/webmo-13362/556910/Gau-15973.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000509 Ang= -0.06 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=46573498. 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= 4899852. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 466. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1122 119. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 466. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-15 for 154 84. Error on total polarization charges = 0.00719 SCF Done: E(RB3LYP) = -309.897095087 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0097 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 0.000043203 0.000001693 -0.000082816 2 6 -0.000118867 0.000023052 0.000074475 3 6 0.000093367 0.000001693 -0.000002751 4 6 -0.000039010 -0.000023922 -0.000003063 5 6 0.000011301 0.000006640 -0.000007081 6 6 -0.000014260 -0.000023922 0.000036439 7 1 -0.000008563 0.000001860 0.000001616 8 1 -0.000005242 0.000009940 -0.000003956 9 1 0.000005321 -0.000007428 -0.000003334 10 1 -0.000007619 -0.000013798 0.000004774 11 1 0.000001273 0.000009940 0.000006443 12 1 -0.000005189 0.000001860 0.000007000 13 1 -0.000012614 0.000001299 0.000007065 14 1 0.000004958 -0.000000984 0.000008287 15 8 0.000069095 0.000011760 -0.000043291 16 1 -0.000011860 0.000001299 0.000008269 17 1 -0.000005294 -0.000000984 -0.000008076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118867 RMS 0.000031404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082389 RMS 0.000013887 Search for a local minimum. Step number 7 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 3 2 4 5 6 7 DE= -3.28D-07 DEPred=-2.49D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.09D-02 DXMaxT set to 3.52D-01 ITU= 0 0 1 1 -1 1 0 Eigenvalues --- 0.00247 0.00504 0.00549 0.01637 0.02161 Eigenvalues --- 0.03406 0.04047 0.04136 0.04360 0.04875 Eigenvalues --- 0.04946 0.05578 0.05824 0.06135 0.06888 Eigenvalues --- 0.08054 0.08130 0.08396 0.08611 0.09086 Eigenvalues --- 0.09322 0.09657 0.12080 0.12547 0.16329 Eigenvalues --- 0.17710 0.22422 0.24999 0.27726 0.27998 Eigenvalues --- 0.28593 0.29288 0.30146 0.31005 0.31928 Eigenvalues --- 0.31937 0.31942 0.31953 0.31984 0.31997 Eigenvalues --- 0.32003 0.32061 0.32626 0.35719 0.98967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.03503931D-07. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.40705 -0.40705 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046185 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 9.86D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87246 0.00005 -0.00009 0.00018 0.00009 2.87255 R2 2.91866 -0.00004 0.00015 -0.00017 -0.00002 2.91864 R3 2.07997 -0.00001 -0.00003 -0.00000 -0.00003 2.07994 R4 2.06783 0.00001 0.00001 0.00001 0.00002 2.06786 R5 2.87246 0.00005 -0.00009 0.00018 0.00009 2.87255 R6 2.30997 -0.00008 0.00003 -0.00009 -0.00006 2.30991 R7 2.91866 -0.00004 0.00015 -0.00017 -0.00002 2.91864 R8 2.07997 -0.00001 -0.00003 -0.00000 -0.00003 2.07994 R9 2.06783 0.00001 0.00001 0.00001 0.00002 2.06786 R10 2.90054 0.00000 0.00000 0.00000 0.00001 2.90055 R11 2.07608 0.00001 0.00001 0.00002 0.00003 2.07612 R12 2.07132 -0.00000 0.00000 0.00001 0.00001 2.07132 R13 2.90054 0.00000 0.00000 0.00000 0.00001 2.90055 R14 2.07801 0.00001 0.00002 0.00001 0.00003 2.07804 R15 2.07258 -0.00002 0.00002 -0.00004 -0.00002 2.07256 R16 2.07132 -0.00000 0.00000 0.00001 0.00001 2.07132 R17 2.07608 0.00001 0.00001 0.00002 0.00003 2.07612 A1 1.95493 -0.00002 -0.00031 -0.00004 -0.00034 1.95459 A2 1.87161 0.00000 0.00027 -0.00008 0.00019 1.87180 A3 1.90020 0.00001 0.00012 -0.00002 0.00010 1.90031 A4 1.89885 0.00002 -0.00008 0.00017 0.00009 1.89894 A5 1.95572 -0.00000 -0.00010 0.00002 -0.00008 1.95564 A6 1.87912 -0.00001 0.00013 -0.00006 0.00006 1.87919 A7 2.01458 -0.00000 -0.00005 -0.00011 -0.00017 2.01441 A8 2.13429 0.00000 0.00003 0.00006 0.00009 2.13438 A9 2.13429 0.00000 0.00003 0.00006 0.00009 2.13438 A10 1.95493 -0.00002 -0.00031 -0.00004 -0.00034 1.95459 A11 1.87161 0.00000 0.00027 -0.00008 0.00019 1.87180 A12 1.90020 0.00001 0.00012 -0.00002 0.00010 1.90031 A13 1.89885 0.00002 -0.00008 0.00017 0.00009 1.89894 A14 1.95572 -0.00000 -0.00010 0.00002 -0.00008 1.95564 A15 1.87912 -0.00001 0.00013 -0.00006 0.00006 1.87919 A16 1.94704 0.00001 -0.00005 0.00004 -0.00001 1.94703 A17 1.90434 -0.00000 -0.00002 -0.00001 -0.00003 1.90431 A18 1.90760 -0.00001 -0.00004 0.00002 -0.00002 1.90759 A19 1.90813 0.00000 0.00006 -0.00001 0.00005 1.90818 A20 1.93257 -0.00000 0.00001 0.00003 0.00004 1.93261 A21 1.86202 -0.00000 0.00004 -0.00007 -0.00003 1.86199 A22 1.93966 0.00000 0.00005 -0.00006 -0.00001 1.93965 A23 1.91096 0.00000 -0.00002 0.00003 0.00001 1.91097 A24 1.91889 -0.00000 0.00000 -0.00000 -0.00000 1.91889 A25 1.91096 0.00000 -0.00002 0.00003 0.00001 1.91097 A26 1.91889 -0.00000 0.00000 -0.00000 -0.00000 1.91889 A27 1.86288 -0.00000 -0.00002 0.00001 -0.00002 1.86287 A28 1.94704 0.00001 -0.00005 0.00004 -0.00001 1.94703 A29 1.90760 -0.00001 -0.00004 0.00002 -0.00002 1.90759 A30 1.90434 -0.00000 -0.00002 -0.00001 -0.00003 1.90431 A31 1.93257 -0.00000 0.00001 0.00003 0.00004 1.93261 A32 1.90813 0.00000 0.00006 -0.00001 0.00005 1.90818 A33 1.86202 -0.00000 0.00004 -0.00007 -0.00003 1.86199 D1 -0.84377 -0.00001 -0.00096 -0.00010 -0.00106 -0.84483 D2 2.30487 -0.00001 -0.00151 0.00001 -0.00150 2.30337 D3 1.23828 0.00000 -0.00106 0.00004 -0.00102 1.23725 D4 -1.89627 0.00000 -0.00162 0.00015 -0.00147 -1.89774 D5 -3.01646 -0.00000 -0.00071 -0.00009 -0.00079 -3.01726 D6 0.13218 0.00000 -0.00126 0.00002 -0.00124 0.13094 D7 0.90124 0.00001 0.00034 0.00012 0.00046 0.90170 D8 3.04430 0.00001 0.00030 0.00019 0.00049 3.04479 D9 -1.20882 -0.00000 0.00032 0.00011 0.00042 -1.20840 D10 -1.16472 0.00000 0.00024 0.00013 0.00038 -1.16434 D11 0.97835 0.00001 0.00020 0.00021 0.00041 0.97875 D12 3.00841 -0.00000 0.00022 0.00012 0.00034 3.00874 D13 3.04273 0.00000 0.00020 0.00008 0.00029 3.04302 D14 -1.09739 0.00000 0.00016 0.00015 0.00032 -1.09707 D15 0.93267 -0.00000 0.00018 0.00007 0.00025 0.93292 D16 0.84377 0.00001 0.00096 0.00010 0.00106 0.84483 D17 -1.23828 -0.00000 0.00106 -0.00004 0.00102 -1.23725 D18 3.01646 0.00000 0.00071 0.00009 0.00079 3.01726 D19 -2.30487 0.00001 0.00151 -0.00001 0.00150 -2.30337 D20 1.89627 -0.00000 0.00162 -0.00015 0.00147 1.89774 D21 -0.13218 -0.00000 0.00126 -0.00002 0.00124 -0.13094 D22 -0.90124 -0.00001 -0.00034 -0.00012 -0.00046 -0.90170 D23 1.20882 0.00000 -0.00032 -0.00011 -0.00042 1.20840 D24 -3.04430 -0.00001 -0.00030 -0.00019 -0.00049 -3.04479 D25 1.16472 -0.00000 -0.00024 -0.00013 -0.00038 1.16434 D26 -3.00841 0.00000 -0.00022 -0.00012 -0.00034 -3.00874 D27 -0.97835 -0.00001 -0.00020 -0.00021 -0.00041 -0.97875 D28 -3.04273 -0.00000 -0.00020 -0.00008 -0.00029 -3.04302 D29 -0.93267 0.00000 -0.00018 -0.00007 -0.00025 -0.93292 D30 1.09739 -0.00000 -0.00016 -0.00015 -0.00032 1.09707 D31 0.98506 0.00000 -0.00007 0.00005 -0.00002 0.98504 D32 -1.12820 0.00000 -0.00007 0.00003 -0.00004 -1.12824 D33 3.11365 0.00000 -0.00004 0.00001 -0.00003 3.11362 D34 -1.12279 0.00000 -0.00005 0.00004 -0.00001 -1.12280 D35 3.04714 -0.00000 -0.00006 0.00002 -0.00003 3.04710 D36 1.00580 -0.00000 -0.00002 -0.00000 -0.00002 1.00578 D37 3.11378 0.00000 -0.00014 0.00012 -0.00002 3.11376 D38 1.00052 -0.00000 -0.00014 0.00010 -0.00004 1.00048 D39 -1.04082 0.00000 -0.00011 0.00007 -0.00003 -1.04085 D40 -0.98506 -0.00000 0.00007 -0.00005 0.00002 -0.98504 D41 -3.11378 -0.00000 0.00014 -0.00012 0.00002 -3.11376 D42 1.12279 -0.00000 0.00005 -0.00004 0.00001 1.12280 D43 1.12820 -0.00000 0.00007 -0.00003 0.00004 1.12824 D44 -1.00052 0.00000 0.00014 -0.00010 0.00004 -1.00048 D45 -3.04714 0.00000 0.00006 -0.00002 0.00003 -3.04710 D46 -3.11365 -0.00000 0.00004 -0.00001 0.00003 -3.11362 D47 1.04082 -0.00000 0.00011 -0.00007 0.00003 1.04085 D48 -1.00580 0.00000 0.00002 0.00000 0.00002 -1.00578 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003533 0.001800 NO RMS Displacement 0.000462 0.001200 YES Predicted change in Energy=-5.173465D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003144 0.001085 0.003980 2 6 0 -0.008984 -0.009890 1.524018 3 6 0 1.361365 0.001085 2.181814 4 6 0 2.281778 1.087039 1.582685 5 6 0 2.340888 0.994376 0.051721 6 6 0 0.937471 1.087039 -0.562907 7 1 0 0.984626 0.991859 -1.653844 8 1 0 0.512242 2.077590 -0.350803 9 1 0 2.807280 0.042369 -0.240494 10 1 0 2.977487 1.793446 -0.347136 11 1 0 1.905430 2.077590 1.872805 12 1 0 3.284024 0.991859 2.016127 13 1 0 1.815812 -0.985776 2.005655 14 1 0 1.234598 0.120298 3.262152 15 8 0 -1.044628 -0.033227 2.172895 16 1 0 0.353606 -0.985776 -0.328111 17 1 0 -1.030578 0.120298 -0.353200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520089 0.000000 3 C 2.569990 1.520089 0.000000 4 C 2.982025 2.540528 1.544478 0.000000 5 C 2.546250 2.949255 2.546250 1.534905 0.000000 6 C 1.544478 2.540528 2.982025 2.531941 1.534905 7 H 2.169264 3.477006 3.979427 3.488092 2.179083 8 H 2.168725 2.853805 3.383347 2.801933 2.163175 9 H 2.821339 3.323790 2.821339 2.165981 1.099649 10 H 3.495712 3.958819 3.495712 2.169616 1.096749 11 H 3.383347 2.853805 2.168725 1.098635 2.163175 12 H 3.979427 3.477006 2.169264 1.096097 2.179083 13 H 2.879097 2.124667 1.100658 2.166238 2.831000 14 H 3.487391 2.141156 1.094263 2.202676 3.506388 15 O 2.406254 1.222352 2.406254 3.559258 4.125174 16 H 1.100658 2.124667 2.879097 3.415487 2.831000 17 H 1.094263 2.141156 3.487391 3.956506 3.506388 6 7 8 9 10 6 C 0.000000 7 H 1.096097 0.000000 8 H 1.098635 1.760646 0.000000 9 H 2.165981 2.494225 3.069445 0.000000 10 H 2.169616 2.514264 2.481569 1.762559 0.000000 11 H 2.801933 3.803150 2.624006 3.069445 2.481569 12 H 3.488092 4.330811 3.803150 2.494225 2.514264 13 H 3.415487 4.241915 4.078775 2.661818 3.822197 14 H 3.956506 4.998912 4.172078 3.840304 4.343276 15 O 3.559258 4.451136 3.639841 4.546137 5.085735 16 H 2.166238 2.463087 3.067555 2.661818 3.822197 17 H 2.202676 2.551930 2.492246 3.840304 4.343276 11 12 13 14 15 11 H 0.000000 12 H 1.760646 0.000000 13 H 3.067555 2.463087 0.000000 14 H 2.492246 2.551930 1.772003 0.000000 15 O 3.639841 4.451136 3.019510 2.530795 0.000000 16 H 4.078775 4.241915 2.753999 3.858696 3.019510 17 H 4.172078 4.998912 3.858696 4.266355 2.530795 16 17 16 H 0.000000 17 H 1.772003 0.000000 Stoichiometry C6H10O Framework group CS[SG(C2H2O),X(C4H8)] Deg. of freedom 25 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 0.154437 0.499170 1.284995 2 6 0 -0.408735 1.084231 -0.000000 3 6 0 0.154437 0.499170 -1.284995 4 6 0 0.154437 -1.045191 -1.265971 5 6 0 0.827118 -1.593598 0.000000 6 6 0 0.154437 -1.045191 1.265971 7 1 0 0.657504 -1.418512 2.165405 8 1 0 -0.882434 -1.405440 1.312003 9 1 0 1.891021 -1.315498 0.000000 10 1 0 0.787210 -2.689621 0.000000 11 1 0 -0.882434 -1.405440 -1.312003 12 1 0 0.657504 -1.418512 -2.165405 13 1 0 1.192675 0.852788 -1.377000 14 1 0 -0.409200 0.899558 -2.133178 15 8 0 -1.251512 1.969597 -0.000000 16 1 0 1.192675 0.852788 1.377000 17 1 0 -0.409200 0.899558 2.133178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1979459 2.4681362 1.7284349 Standard basis: 6-31G(d) (6D, 7F) There are 75 symmetry adapted cartesian basis functions of A' symmetry. There are 50 symmetry adapted cartesian basis functions of A" symmetry. There are 75 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.4851665081 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.154437 0.499170 1.284995 2 C 2 1.9255 1.100 -0.408735 1.084231 -0.000000 3 C 3 1.9255 1.100 0.154437 0.499170 -1.284995 4 C 4 1.9255 1.100 0.154437 -1.045191 -1.265971 5 C 5 1.9255 1.100 0.827118 -1.593598 0.000000 6 C 6 1.9255 1.100 0.154437 -1.045191 1.265971 7 H 7 1.4430 1.100 0.657504 -1.418512 2.165405 8 H 8 1.4430 1.100 -0.882434 -1.405440 1.312003 9 H 9 1.4430 1.100 1.891021 -1.315498 0.000000 10 H 10 1.4430 1.100 0.787210 -2.689621 0.000000 11 H 11 1.4430 1.100 -0.882434 -1.405440 -1.312003 12 H 12 1.4430 1.100 0.657504 -1.418512 -2.165405 13 H 13 1.4430 1.100 1.192675 0.852788 -1.377000 14 H 14 1.4430 1.100 -0.409200 0.899558 -2.133178 15 O 15 1.7500 1.100 -1.251512 1.969597 -0.000000 16 H 16 1.4430 1.100 1.192675 0.852788 1.377000 17 H 17 1.4430 1.100 -0.409200 0.899558 2.133178 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.63D-03 NBF= 75 50 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 75 50 Initial guess from the checkpoint file: "/scratch/webmo-13362/556910/Gau-15973.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000225 Ang= -0.03 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=46573498. 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= 4899852. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 454. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 1070 568. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 454. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-15 for 1121 609. Error on total polarization charges = 0.00719 SCF Done: E(RB3LYP) = -309.897095173 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0097 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 0.000023096 0.000010204 -0.000052452 2 6 -0.000073781 0.000009013 0.000046227 3 6 0.000057273 0.000010204 0.000002097 4 6 -0.000019327 -0.000016091 0.000002408 5 6 0.000011940 0.000005194 -0.000007481 6 6 -0.000010597 -0.000016091 0.000016341 7 1 -0.000002669 0.000001740 0.000002753 8 1 0.000002524 0.000000563 -0.000003547 9 1 -0.000001972 0.000000735 0.000001236 10 1 -0.000003965 -0.000008207 0.000002484 11 1 0.000004293 0.000000563 -0.000000724 12 1 -0.000003642 0.000001740 0.000001201 13 1 -0.000009873 0.000000502 0.000003056 14 1 -0.000002321 -0.000002458 -0.000001625 15 8 0.000035626 0.000004347 -0.000022322 16 1 -0.000007056 0.000000502 0.000007551 17 1 0.000000450 -0.000002458 0.000002797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073781 RMS 0.000018859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042741 RMS 0.000007222 Search for a local minimum. Step number 8 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 3 2 4 5 6 7 8 DE= -8.60D-08 DEPred=-5.17D-08 R= 1.66D+00 Trust test= 1.66D+00 RLast= 4.54D-03 DXMaxT set to 3.52D-01 ITU= 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00225 0.00505 0.00546 0.01652 0.02161 Eigenvalues --- 0.03409 0.04048 0.04126 0.04358 0.04805 Eigenvalues --- 0.04946 0.05573 0.05825 0.06067 0.06888 Eigenvalues --- 0.08054 0.08130 0.08308 0.08472 0.09195 Eigenvalues --- 0.09319 0.09653 0.12080 0.12488 0.16326 Eigenvalues --- 0.18007 0.22576 0.24999 0.26168 0.27725 Eigenvalues --- 0.27998 0.28827 0.29551 0.30145 0.31910 Eigenvalues --- 0.31937 0.31942 0.31951 0.31985 0.31997 Eigenvalues --- 0.32009 0.32061 0.33223 0.33730 0.95195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.79957792D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.40175 -0.40175 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019435 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 6.14D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87255 0.00003 0.00004 0.00008 0.00011 2.87267 R2 2.91864 -0.00002 -0.00001 -0.00006 -0.00007 2.91857 R3 2.07994 -0.00000 -0.00001 -0.00001 -0.00002 2.07992 R4 2.06786 -0.00000 0.00001 -0.00001 0.00000 2.06786 R5 2.87255 0.00003 0.00004 0.00008 0.00011 2.87267 R6 2.30991 -0.00004 -0.00003 -0.00004 -0.00006 2.30985 R7 2.91864 -0.00002 -0.00001 -0.00006 -0.00007 2.91857 R8 2.07994 -0.00000 -0.00001 -0.00001 -0.00002 2.07992 R9 2.06786 -0.00000 0.00001 -0.00001 0.00000 2.06786 R10 2.90055 -0.00000 0.00000 0.00000 0.00001 2.90056 R11 2.07612 -0.00000 0.00001 -0.00001 0.00001 2.07613 R12 2.07132 -0.00000 0.00000 -0.00001 -0.00000 2.07132 R13 2.90055 -0.00000 0.00000 0.00000 0.00001 2.90056 R14 2.07804 -0.00000 0.00001 -0.00002 -0.00000 2.07803 R15 2.07256 -0.00001 -0.00001 -0.00002 -0.00003 2.07253 R16 2.07132 -0.00000 0.00000 -0.00001 -0.00000 2.07132 R17 2.07612 -0.00000 0.00001 -0.00001 0.00001 2.07613 A1 1.95459 -0.00000 -0.00014 0.00001 -0.00013 1.95446 A2 1.87180 -0.00000 0.00008 -0.00006 0.00001 1.87182 A3 1.90031 -0.00000 0.00004 -0.00003 0.00001 1.90032 A4 1.89894 0.00001 0.00004 0.00006 0.00010 1.89904 A5 1.95564 0.00000 -0.00003 0.00004 0.00001 1.95565 A6 1.87919 -0.00000 0.00003 -0.00002 0.00001 1.87919 A7 2.01441 -0.00001 -0.00007 -0.00006 -0.00013 2.01428 A8 2.13438 0.00000 0.00003 0.00003 0.00006 2.13444 A9 2.13438 0.00000 0.00003 0.00003 0.00006 2.13444 A10 1.95459 -0.00000 -0.00014 0.00001 -0.00013 1.95446 A11 1.87180 -0.00000 0.00008 -0.00006 0.00001 1.87182 A12 1.90031 -0.00000 0.00004 -0.00003 0.00001 1.90032 A13 1.89894 0.00001 0.00004 0.00006 0.00010 1.89904 A14 1.95564 0.00000 -0.00003 0.00004 0.00001 1.95565 A15 1.87919 -0.00000 0.00003 -0.00002 0.00001 1.87919 A16 1.94703 0.00001 -0.00000 0.00003 0.00003 1.94706 A17 1.90431 -0.00000 -0.00001 0.00001 -0.00000 1.90431 A18 1.90759 -0.00000 -0.00001 0.00001 0.00000 1.90759 A19 1.90818 -0.00000 0.00002 -0.00002 -0.00000 1.90818 A20 1.93261 -0.00000 0.00002 0.00000 0.00002 1.93263 A21 1.86199 -0.00000 -0.00001 -0.00003 -0.00005 1.86194 A22 1.93965 0.00000 -0.00000 -0.00001 -0.00002 1.93964 A23 1.91097 -0.00000 0.00001 -0.00000 0.00000 1.91097 A24 1.91889 -0.00000 -0.00000 0.00000 0.00000 1.91889 A25 1.91097 -0.00000 0.00001 -0.00000 0.00000 1.91097 A26 1.91889 -0.00000 -0.00000 0.00000 0.00000 1.91889 A27 1.86287 0.00000 -0.00001 0.00001 0.00000 1.86287 A28 1.94703 0.00001 -0.00000 0.00003 0.00003 1.94706 A29 1.90759 -0.00000 -0.00001 0.00001 0.00000 1.90759 A30 1.90431 -0.00000 -0.00001 0.00001 -0.00000 1.90431 A31 1.93261 -0.00000 0.00002 0.00000 0.00002 1.93263 A32 1.90818 -0.00000 0.00002 -0.00002 -0.00000 1.90818 A33 1.86199 -0.00000 -0.00001 -0.00003 -0.00005 1.86194 D1 -0.84483 -0.00000 -0.00042 -0.00002 -0.00045 -0.84527 D2 2.30337 -0.00000 -0.00060 0.00004 -0.00056 2.30281 D3 1.23725 0.00000 -0.00041 0.00002 -0.00039 1.23686 D4 -1.89774 0.00000 -0.00059 0.00008 -0.00051 -1.89825 D5 -3.01726 -0.00000 -0.00032 -0.00005 -0.00037 -3.01763 D6 0.13094 -0.00000 -0.00050 0.00001 -0.00049 0.13045 D7 0.90170 0.00000 0.00019 0.00002 0.00021 0.90191 D8 3.04479 0.00000 0.00020 0.00005 0.00025 3.04505 D9 -1.20840 0.00000 0.00017 0.00003 0.00020 -1.20820 D10 -1.16434 0.00000 0.00015 0.00006 0.00021 -1.16413 D11 0.97875 0.00000 0.00016 0.00009 0.00025 0.97901 D12 3.00874 0.00000 0.00014 0.00006 0.00020 3.00894 D13 3.04302 -0.00000 0.00011 0.00002 0.00013 3.04315 D14 -1.09707 0.00000 0.00013 0.00005 0.00017 -1.09690 D15 0.93292 -0.00000 0.00010 0.00002 0.00012 0.93304 D16 0.84483 0.00000 0.00042 0.00002 0.00045 0.84527 D17 -1.23725 -0.00000 0.00041 -0.00002 0.00039 -1.23686 D18 3.01726 0.00000 0.00032 0.00005 0.00037 3.01763 D19 -2.30337 0.00000 0.00060 -0.00004 0.00056 -2.30281 D20 1.89774 -0.00000 0.00059 -0.00008 0.00051 1.89825 D21 -0.13094 0.00000 0.00050 -0.00001 0.00049 -0.13045 D22 -0.90170 -0.00000 -0.00019 -0.00002 -0.00021 -0.90191 D23 1.20840 -0.00000 -0.00017 -0.00003 -0.00020 1.20820 D24 -3.04479 -0.00000 -0.00020 -0.00005 -0.00025 -3.04505 D25 1.16434 -0.00000 -0.00015 -0.00006 -0.00021 1.16413 D26 -3.00874 -0.00000 -0.00014 -0.00006 -0.00020 -3.00894 D27 -0.97875 -0.00000 -0.00016 -0.00009 -0.00025 -0.97901 D28 -3.04302 0.00000 -0.00011 -0.00002 -0.00013 -3.04315 D29 -0.93292 0.00000 -0.00010 -0.00002 -0.00012 -0.93304 D30 1.09707 -0.00000 -0.00013 -0.00005 -0.00017 1.09690 D31 0.98504 -0.00000 -0.00001 -0.00003 -0.00004 0.98500 D32 -1.12824 0.00000 -0.00002 -0.00002 -0.00003 -1.12827 D33 3.11362 0.00000 -0.00001 -0.00003 -0.00004 3.11358 D34 -1.12280 -0.00000 -0.00000 -0.00004 -0.00005 -1.12285 D35 3.04710 -0.00000 -0.00001 -0.00003 -0.00004 3.04706 D36 1.00578 -0.00000 -0.00001 -0.00004 -0.00005 1.00573 D37 3.11376 0.00000 -0.00001 0.00001 -0.00000 3.11376 D38 1.00048 0.00000 -0.00002 0.00002 0.00000 1.00048 D39 -1.04085 0.00000 -0.00001 0.00001 -0.00001 -1.04085 D40 -0.98504 0.00000 0.00001 0.00003 0.00004 -0.98500 D41 -3.11376 -0.00000 0.00001 -0.00001 0.00000 -3.11376 D42 1.12280 0.00000 0.00000 0.00004 0.00005 1.12285 D43 1.12824 -0.00000 0.00002 0.00002 0.00003 1.12827 D44 -1.00048 -0.00000 0.00002 -0.00002 -0.00000 -1.00048 D45 -3.04710 0.00000 0.00001 0.00003 0.00004 -3.04706 D46 -3.11362 -0.00000 0.00001 0.00003 0.00004 -3.11358 D47 1.04085 -0.00000 0.00001 -0.00001 0.00001 1.04085 D48 -1.00578 0.00000 0.00001 0.00004 0.00005 -1.00573 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001404 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-1.399724D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5201 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5445 -DE/DX = 0.0 ! ! R3 R(1,16) 1.1007 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5201 -DE/DX = 0.0 ! ! R6 R(2,15) 1.2224 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5445 -DE/DX = 0.0 ! ! R8 R(3,13) 1.1007 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0943 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5349 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0986 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0961 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5349 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0996 -DE/DX = 0.0 ! ! R15 R(5,10) 1.0967 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0961 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0986 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.99 -DE/DX = 0.0 ! ! A2 A(2,1,16) 107.2464 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8795 -DE/DX = 0.0 ! ! A4 A(6,1,16) 108.8011 -DE/DX = 0.0 ! ! A5 A(6,1,17) 112.0501 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.6694 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.4171 -DE/DX = 0.0 ! ! A8 A(1,2,15) 122.2909 -DE/DX = 0.0 ! ! A9 A(3,2,15) 122.2909 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.99 -DE/DX = 0.0 ! ! A11 A(2,3,13) 107.2464 -DE/DX = 0.0 ! ! A12 A(2,3,14) 108.8795 -DE/DX = 0.0 ! ! A13 A(4,3,13) 108.8011 -DE/DX = 0.0 ! ! A14 A(4,3,14) 112.0501 -DE/DX = 0.0 ! ! A15 A(13,3,14) 107.6694 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.5568 -DE/DX = 0.0 ! ! A17 A(3,4,11) 109.1089 -DE/DX = 0.0 ! ! A18 A(3,4,12) 109.2966 -DE/DX = 0.0 ! ! A19 A(5,4,11) 109.3306 -DE/DX = 0.0 ! ! A20 A(5,4,12) 110.7304 -DE/DX = 0.0 ! ! A21 A(11,4,12) 106.6842 -DE/DX = 0.0 ! ! A22 A(4,5,6) 111.134 -DE/DX = 0.0 ! ! A23 A(4,5,9) 109.4905 -DE/DX = 0.0 ! ! A24 A(4,5,10) 109.9443 -DE/DX = 0.0 ! ! A25 A(6,5,9) 109.4905 -DE/DX = 0.0 ! ! A26 A(6,5,10) 109.9443 -DE/DX = 0.0 ! ! A27 A(9,5,10) 106.7345 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.5568 -DE/DX = 0.0 ! ! A29 A(1,6,7) 109.2966 -DE/DX = 0.0 ! ! A30 A(1,6,8) 109.1089 -DE/DX = 0.0 ! ! A31 A(5,6,7) 110.7304 -DE/DX = 0.0 ! ! A32 A(5,6,8) 109.3306 -DE/DX = 0.0 ! ! A33 A(7,6,8) 106.6842 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -48.4049 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 131.9732 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 70.8894 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) -108.7325 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -172.876 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) 7.5021 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 51.6635 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 174.4538 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -69.2362 -DE/DX = 0.0 ! ! D10 D(16,1,6,5) -66.7119 -DE/DX = 0.0 ! ! D11 D(16,1,6,7) 56.0784 -DE/DX = 0.0 ! ! D12 D(16,1,6,8) 172.3884 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) 174.3521 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) -62.8576 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 53.4524 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 48.4049 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -70.8894 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 172.876 -DE/DX = 0.0 ! ! D19 D(15,2,3,4) -131.9732 -DE/DX = 0.0 ! ! D20 D(15,2,3,13) 108.7325 -DE/DX = 0.0 ! ! D21 D(15,2,3,14) -7.5021 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -51.6635 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 69.2362 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) -174.4538 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 66.7119 -DE/DX = 0.0 ! ! D26 D(13,3,4,11) -172.3884 -DE/DX = 0.0 ! ! D27 D(13,3,4,12) -56.0784 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -174.3521 -DE/DX = 0.0 ! ! D29 D(14,3,4,11) -53.4524 -DE/DX = 0.0 ! ! D30 D(14,3,4,12) 62.8576 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 56.4387 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -64.6435 -DE/DX = 0.0 ! ! D33 D(3,4,5,10) 178.3971 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -64.3316 -DE/DX = 0.0 ! ! D35 D(11,4,5,9) 174.5862 -DE/DX = 0.0 ! ! D36 D(11,4,5,10) 57.6268 -DE/DX = 0.0 ! ! D37 D(12,4,5,6) 178.4053 -DE/DX = 0.0 ! ! D38 D(12,4,5,9) 57.3232 -DE/DX = 0.0 ! ! D39 D(12,4,5,10) -59.6362 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -56.4387 -DE/DX = 0.0 ! ! D41 D(4,5,6,7) -178.4053 -DE/DX = 0.0 ! ! D42 D(4,5,6,8) 64.3316 -DE/DX = 0.0 ! ! D43 D(9,5,6,1) 64.6435 -DE/DX = 0.0 ! ! D44 D(9,5,6,7) -57.3232 -DE/DX = 0.0 ! ! D45 D(9,5,6,8) -174.5862 -DE/DX = 0.0 ! ! D46 D(10,5,6,1) -178.3971 -DE/DX = 0.0 ! ! D47 D(10,5,6,7) 59.6362 -DE/DX = 0.0 ! ! D48 D(10,5,6,8) -57.6268 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003144 0.001085 0.003980 2 6 0 -0.008984 -0.009890 1.524018 3 6 0 1.361365 0.001085 2.181814 4 6 0 2.281778 1.087039 1.582685 5 6 0 2.340888 0.994376 0.051721 6 6 0 0.937471 1.087039 -0.562907 7 1 0 0.984626 0.991859 -1.653844 8 1 0 0.512242 2.077590 -0.350803 9 1 0 2.807280 0.042369 -0.240494 10 1 0 2.977487 1.793446 -0.347136 11 1 0 1.905430 2.077590 1.872805 12 1 0 3.284024 0.991859 2.016127 13 1 0 1.815812 -0.985776 2.005655 14 1 0 1.234598 0.120298 3.262152 15 8 0 -1.044628 -0.033227 2.172895 16 1 0 0.353606 -0.985776 -0.328111 17 1 0 -1.030578 0.120298 -0.353200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520089 0.000000 3 C 2.569990 1.520089 0.000000 4 C 2.982025 2.540528 1.544478 0.000000 5 C 2.546250 2.949255 2.546250 1.534905 0.000000 6 C 1.544478 2.540528 2.982025 2.531941 1.534905 7 H 2.169264 3.477006 3.979427 3.488092 2.179083 8 H 2.168725 2.853805 3.383347 2.801933 2.163175 9 H 2.821339 3.323790 2.821339 2.165981 1.099649 10 H 3.495712 3.958819 3.495712 2.169616 1.096749 11 H 3.383347 2.853805 2.168725 1.098635 2.163175 12 H 3.979427 3.477006 2.169264 1.096097 2.179083 13 H 2.879097 2.124667 1.100658 2.166238 2.831000 14 H 3.487391 2.141156 1.094263 2.202676 3.506388 15 O 2.406254 1.222352 2.406254 3.559258 4.125174 16 H 1.100658 2.124667 2.879097 3.415487 2.831000 17 H 1.094263 2.141156 3.487391 3.956506 3.506388 6 7 8 9 10 6 C 0.000000 7 H 1.096097 0.000000 8 H 1.098635 1.760646 0.000000 9 H 2.165981 2.494225 3.069445 0.000000 10 H 2.169616 2.514264 2.481569 1.762559 0.000000 11 H 2.801933 3.803150 2.624006 3.069445 2.481569 12 H 3.488092 4.330811 3.803150 2.494225 2.514264 13 H 3.415487 4.241915 4.078775 2.661818 3.822197 14 H 3.956506 4.998912 4.172078 3.840304 4.343276 15 O 3.559258 4.451136 3.639841 4.546137 5.085735 16 H 2.166238 2.463087 3.067555 2.661818 3.822197 17 H 2.202676 2.551930 2.492246 3.840304 4.343276 11 12 13 14 15 11 H 0.000000 12 H 1.760646 0.000000 13 H 3.067555 2.463087 0.000000 14 H 2.492246 2.551930 1.772003 0.000000 15 O 3.639841 4.451136 3.019510 2.530795 0.000000 16 H 4.078775 4.241915 2.753999 3.858696 3.019510 17 H 4.172078 4.998912 3.858696 4.266355 2.530795 16 17 16 H 0.000000 17 H 1.772003 0.000000 Stoichiometry C6H10O Framework group CS[SG(C2H2O),X(C4H8)] Deg. of freedom 25 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 0.154437 0.499170 1.284995 2 6 0 -0.408735 1.084231 0.000000 3 6 0 0.154437 0.499170 -1.284995 4 6 0 0.154437 -1.045191 -1.265971 5 6 0 0.827118 -1.593598 -0.000000 6 6 0 0.154437 -1.045191 1.265971 7 1 0 0.657504 -1.418512 2.165405 8 1 0 -0.882434 -1.405440 1.312003 9 1 0 1.891021 -1.315498 -0.000000 10 1 0 0.787210 -2.689621 -0.000000 11 1 0 -0.882434 -1.405440 -1.312003 12 1 0 0.657504 -1.418512 -2.165405 13 1 0 1.192675 0.852788 -1.377000 14 1 0 -0.409200 0.899558 -2.133178 15 8 0 -1.251512 1.969597 0.000000 16 1 0 1.192675 0.852788 1.377000 17 1 0 -0.409200 0.899558 2.133178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1979459 2.4681362 1.7284349 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13885 -10.27375 -10.18750 -10.18749 -10.18721 Alpha occ. eigenvalues -- -10.18720 -10.18220 -1.03563 -0.82575 -0.74998 Alpha occ. eigenvalues -- -0.72169 -0.62296 -0.58609 -0.52703 -0.47306 Alpha occ. eigenvalues -- -0.45514 -0.44589 -0.43378 -0.41283 -0.40091 Alpha occ. eigenvalues -- -0.38544 -0.35695 -0.35188 -0.32513 -0.32363 Alpha occ. eigenvalues -- -0.32080 -0.24123 Alpha virt. eigenvalues -- -0.01636 0.09461 0.11742 0.13302 0.14825 Alpha virt. eigenvalues -- 0.16248 0.16540 0.16975 0.17467 0.18054 Alpha virt. eigenvalues -- 0.19174 0.21452 0.23207 0.23632 0.26668 Alpha virt. eigenvalues -- 0.27465 0.32254 0.34739 0.51636 0.52489 Alpha virt. eigenvalues -- 0.53624 0.54757 0.56340 0.59172 0.59865 Alpha virt. eigenvalues -- 0.63460 0.64468 0.66166 0.68470 0.71572 Alpha virt. eigenvalues -- 0.74200 0.75430 0.76238 0.81963 0.82358 Alpha virt. eigenvalues -- 0.85596 0.86302 0.87327 0.88261 0.89294 Alpha virt. eigenvalues -- 0.93283 0.93850 0.94500 0.95312 0.96675 Alpha virt. eigenvalues -- 0.98716 1.05209 1.09048 1.09580 1.16907 Alpha virt. eigenvalues -- 1.19921 1.36177 1.37429 1.39725 1.49200 Alpha virt. eigenvalues -- 1.50559 1.55636 1.64905 1.68869 1.70452 Alpha virt. eigenvalues -- 1.75226 1.78038 1.81486 1.82223 1.83852 Alpha virt. eigenvalues -- 1.88217 1.93254 1.93770 1.96564 2.00030 Alpha virt. eigenvalues -- 2.02656 2.04945 2.07010 2.14456 2.15765 Alpha virt. eigenvalues -- 2.25712 2.30641 2.31519 2.36265 2.38266 Alpha virt. eigenvalues -- 2.39017 2.43719 2.47996 2.57805 2.61241 Alpha virt. eigenvalues -- 2.62309 2.68648 2.72761 2.75890 2.96262 Alpha virt. eigenvalues -- 3.00598 3.97801 4.11558 4.25510 4.25707 Alpha virt. eigenvalues -- 4.51837 4.54566 4.58220 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.293112 0.340522 -0.129407 -0.004181 -0.043500 0.333170 2 C 0.340522 4.447960 0.340522 -0.022428 -0.015458 -0.022428 3 C -0.129407 0.340522 5.293112 0.333170 -0.043500 -0.004181 4 C -0.004181 -0.022428 0.333170 5.019212 0.379348 -0.047029 5 C -0.043500 -0.015458 -0.043500 0.379348 4.999141 0.379348 6 C 0.333170 -0.022428 -0.004181 -0.047029 0.379348 5.019212 7 H -0.028249 0.003068 -0.000185 0.004874 -0.029672 0.369694 8 H -0.042721 -0.003081 0.000272 -0.005309 -0.039376 0.377198 9 H -0.003217 -0.001592 -0.003217 -0.042333 0.376544 -0.042333 10 H 0.004487 0.000403 0.004487 -0.031189 0.369203 -0.031189 11 H 0.000272 -0.003081 -0.042721 0.377198 -0.039376 -0.005309 12 H -0.000185 0.003068 -0.028249 0.369694 -0.029672 0.004874 13 H 0.002775 -0.027996 0.350971 -0.033901 -0.002808 -0.001388 14 H 0.006583 -0.026108 0.344398 -0.025812 0.004031 -0.000152 15 O -0.078890 0.580017 -0.078890 0.001473 0.000082 0.001473 16 H 0.350971 -0.027996 0.002775 -0.001388 -0.002808 -0.033901 17 H 0.344398 -0.026108 0.006583 -0.000152 0.004031 -0.025812 7 8 9 10 11 12 1 C -0.028249 -0.042721 -0.003217 0.004487 0.000272 -0.000185 2 C 0.003068 -0.003081 -0.001592 0.000403 -0.003081 0.003068 3 C -0.000185 0.000272 -0.003217 0.004487 -0.042721 -0.028249 4 C 0.004874 -0.005309 -0.042333 -0.031189 0.377198 0.369694 5 C -0.029672 -0.039376 0.376544 0.369203 -0.039376 -0.029672 6 C 0.369694 0.377198 -0.042333 -0.031189 -0.005309 0.004874 7 H 0.581811 -0.036081 -0.003992 -0.002251 -0.000019 -0.000173 8 H -0.036081 0.591777 0.005684 -0.004003 0.004789 -0.000019 9 H -0.003992 0.005684 0.597017 -0.034841 0.005684 -0.003992 10 H -0.002251 -0.004003 -0.034841 0.586210 -0.004003 -0.002251 11 H -0.000019 0.004789 0.005684 -0.004003 0.591777 -0.036081 12 H -0.000173 -0.000019 -0.003992 -0.002251 -0.036081 0.581811 13 H -0.000016 0.000103 0.004464 -0.000028 0.005504 -0.006403 14 H 0.000015 -0.000042 -0.000022 -0.000144 -0.003294 -0.002286 15 O -0.000069 0.000384 -0.000008 0.000002 0.000384 -0.000069 16 H -0.006403 0.005504 0.004464 -0.000028 0.000103 -0.000016 17 H -0.002286 -0.003294 -0.000022 -0.000144 -0.000042 0.000015 13 14 15 16 17 1 C 0.002775 0.006583 -0.078890 0.350971 0.344398 2 C -0.027996 -0.026108 0.580017 -0.027996 -0.026108 3 C 0.350971 0.344398 -0.078890 0.002775 0.006583 4 C -0.033901 -0.025812 0.001473 -0.001388 -0.000152 5 C -0.002808 0.004031 0.000082 -0.002808 0.004031 6 C -0.001388 -0.000152 0.001473 -0.033901 -0.025812 7 H -0.000016 0.000015 -0.000069 -0.006403 -0.002286 8 H 0.000103 -0.000042 0.000384 0.005504 -0.003294 9 H 0.004464 -0.000022 -0.000008 0.004464 -0.000022 10 H -0.000028 -0.000144 0.000002 -0.000028 -0.000144 11 H 0.005504 -0.003294 0.000384 0.000103 -0.000042 12 H -0.006403 -0.002286 -0.000069 -0.000016 0.000015 13 H 0.560425 -0.026268 0.001277 0.001084 -0.000135 14 H -0.026268 0.568348 0.004482 -0.000135 -0.000178 15 O 0.001277 0.004482 8.064519 0.001277 0.004482 16 H 0.001084 -0.000135 0.001277 0.560425 -0.026268 17 H -0.000135 -0.000178 0.004482 -0.026268 0.568348 Mulliken charges: 1 1 C -0.345940 2 C 0.460718 3 C -0.345940 4 C -0.271246 5 C -0.265558 6 C -0.271246 7 H 0.149933 8 H 0.148214 9 H 0.141713 10 H 0.145281 11 H 0.148214 12 H 0.149933 13 H 0.172342 14 H 0.156583 15 O -0.501925 16 H 0.172342 17 H 0.156583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017015 2 C 0.460718 3 C -0.017015 4 C 0.026901 5 C 0.021436 6 C 0.026901 15 O -0.501925 Electronic spatial extent (au): = 750.7954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5963 Y= -2.9173 Z= 0.0000 Tot= 3.9053 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9120 YY= -48.8230 ZZ= -40.9449 XY= 5.4202 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0187 YY= -3.9297 ZZ= 3.9484 XY= 5.4202 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4604 YYY= -10.3104 ZZZ= 0.0000 XYY= 10.2028 XXY= -4.5215 XXZ= 0.0000 XZZ= -0.5589 YZZ= 2.3401 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.3664 YYYY= -478.5314 ZZZZ= -345.6865 XXXY= 87.1217 XXXZ= 0.0000 YYYX= 98.3375 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -117.0180 XXZZ= -84.6748 YYZZ= -133.4081 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 23.3466 N-N= 3.084851665081D+02 E-N=-1.336797632989D+03 KE= 3.069269570766D+02 Symmetry A' KE= 2.210790310845D+02 Symmetry A" KE= 8.584792599215D+01 B after Tr= 0.005921 -0.007222 -0.003710 Rot= 0.999999 -0.000867 0.000000 -0.001384 Ang= -0.19 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 O,2,B14,1,A13,6,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.52008919 B2=1.52008919 B3=1.54447792 B4=1.53490473 B5=1.54447792 B6=1.0960968 B7=1.09863526 B8=1.09964933 B9=1.09674936 B10=1.09863526 B11=1.0960968 B12=1.10065835 B13=1.09426254 B14=1.22235249 B15=1.10065835 B16=1.09426254 A1=115.41713562 A2=111.98997722 A3=111.55677195 A4=111.98997722 A5=109.29659781 A6=109.10890351 A7=109.49053333 A8=109.94432458 A9=109.10890351 A10=109.29659781 A11=107.24644595 A12=108.87954206 A13=122.29086875 A14=107.24644595 A15=108.87954206 D1=48.40493885 D2=-51.66354936 D3=-48.40493885 D4=174.45384529 D5=-69.23618939 D6=64.64351546 D7=-178.3971096 D8=69.23618939 D9=-174.45384529 D10=-70.88935602 D11=172.8760471 D12=131.97317457 D13=70.88935602 D14=-172.8760471 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C6H10O1\BESSELMAN\18-Jan-202 1\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity\\C6H10O cyclohexanone in water\\0,1\C,-0.0031438282,0.0010847652, 0.0039797588\C,-0.008983706,-0.009889554,1.5240181161\C,1.3613647747,0 .0010847652,2.1818142496\C,2.2817778679,1.0870389137,1.5826854043\C,2. 3408875468,0.9943759784,0.0517209541\C,0.9374706089,1.0870389137,-0.56 29065757\H,0.9846262209,0.9918590711,-1.6538444053\H,0.5122415592,2.07 75902407,-0.3508033947\H,2.8072800889,0.0423692292,-0.2404943812\H,2.9 774867667,1.7934463547,-0.3471363126\H,1.9054297586,2.0775902408,1.872 8053876\H,3.2840239773,0.9918590712,2.0161271373\H,1.8158122118,-0.985 7760082,2.0056548447\H,1.2345975451,0.1202979253,3.2621516021\O,-1.044 6284239,-0.0332266429,2.1728948479\H,0.353605663,-0.9857760083,-0.3281 11207\H,-1.0305782682,0.1202979252,-0.353199744\\Version=ES64L-G16RevC .01\State=1-A'\HF=-309.8970952\RMSD=3.021e-09\RMSF=1.886e-05\Dipole=1. 3002077,0.0807912,-0.814637\Quadrupole=-3.1317097,2.5779178,0.5537919, -1.1940865,3.8013909,0.7481475\PG=CS [SG(C2H2O1),X(C4H8)]\\@ The archive entry for this job was punched. TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 17 minutes 2.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 29.5 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 18 20:36:53 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556910/Gau-15973.chk" ----------------------------- C6H10O cyclohexanone in water ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0031438282,0.0010847652,0.0039797588 C,0,-0.008983706,-0.009889554,1.5240181161 C,0,1.3613647747,0.0010847652,2.1818142496 C,0,2.2817778679,1.0870389137,1.5826854043 C,0,2.3408875468,0.9943759784,0.0517209541 C,0,0.9374706089,1.0870389137,-0.5629065757 H,0,0.9846262209,0.9918590711,-1.6538444053 H,0,0.5122415592,2.0775902407,-0.3508033947 H,0,2.8072800889,0.0423692292,-0.2404943812 H,0,2.9774867667,1.7934463547,-0.3471363126 H,0,1.9054297586,2.0775902408,1.8728053876 H,0,3.2840239773,0.9918590712,2.0161271373 H,0,1.8158122118,-0.9857760082,2.0056548447 H,0,1.2345975451,0.1202979253,3.2621516021 O,0,-1.0446284239,-0.0332266429,2.1728948479 H,0,0.353605663,-0.9857760083,-0.328111207 H,0,-1.0305782682,0.1202979252,-0.353199744 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5201 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5445 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.1007 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0943 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5201 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.2224 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5445 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.1007 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0943 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5349 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0986 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0961 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5349 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0996 calculate D2E/DX2 analytically ! ! R15 R(5,10) 1.0967 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0961 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.0986 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.99 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 107.2464 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 108.8795 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 108.8011 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 112.0501 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.6694 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.4171 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 122.2909 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 122.2909 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.99 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 107.2464 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 108.8795 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 108.8011 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 112.0501 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 107.6694 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 111.5568 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 109.1089 calculate D2E/DX2 analytically ! ! A18 A(3,4,12) 109.2966 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 109.3306 calculate D2E/DX2 analytically ! ! A20 A(5,4,12) 110.7304 calculate D2E/DX2 analytically ! ! A21 A(11,4,12) 106.6842 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 111.134 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 109.4905 calculate D2E/DX2 analytically ! ! A24 A(4,5,10) 109.9443 calculate D2E/DX2 analytically ! ! A25 A(6,5,9) 109.4905 calculate D2E/DX2 analytically ! ! A26 A(6,5,10) 109.9443 calculate D2E/DX2 analytically ! ! A27 A(9,5,10) 106.7345 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 111.5568 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 109.2966 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 109.1089 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 110.7304 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 109.3306 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 106.6842 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -48.4049 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 131.9732 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 70.8894 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) -108.7325 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -172.876 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,15) 7.5021 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 51.6635 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 174.4538 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) -69.2362 calculate D2E/DX2 analytically ! ! D10 D(16,1,6,5) -66.7119 calculate D2E/DX2 analytically ! ! D11 D(16,1,6,7) 56.0784 calculate D2E/DX2 analytically ! ! D12 D(16,1,6,8) 172.3884 calculate D2E/DX2 analytically ! ! D13 D(17,1,6,5) 174.3521 calculate D2E/DX2 analytically ! ! D14 D(17,1,6,7) -62.8576 calculate D2E/DX2 analytically ! ! D15 D(17,1,6,8) 53.4524 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 48.4049 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -70.8894 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 172.876 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,4) -131.9732 calculate D2E/DX2 analytically ! ! D20 D(15,2,3,13) 108.7325 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,14) -7.5021 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -51.6635 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) 69.2362 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,12) -174.4538 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 66.7119 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,11) -172.3884 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,12) -56.0784 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -174.3521 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,11) -53.4524 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,12) 62.8576 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 56.4387 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -64.6435 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,10) 178.3971 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) -64.3316 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,9) 174.5862 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,10) 57.6268 calculate D2E/DX2 analytically ! ! D37 D(12,4,5,6) 178.4053 calculate D2E/DX2 analytically ! ! D38 D(12,4,5,9) 57.3232 calculate D2E/DX2 analytically ! ! D39 D(12,4,5,10) -59.6362 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) -56.4387 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,7) -178.4053 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,8) 64.3316 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,1) 64.6435 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,7) -57.3232 calculate D2E/DX2 analytically ! ! D45 D(9,5,6,8) -174.5862 calculate D2E/DX2 analytically ! ! D46 D(10,5,6,1) -178.3971 calculate D2E/DX2 analytically ! ! D47 D(10,5,6,7) 59.6362 calculate D2E/DX2 analytically ! ! D48 D(10,5,6,8) -57.6268 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 -0.003144 0.001085 0.003980 2 6 0 -0.008984 -0.009890 1.524018 3 6 0 1.361365 0.001085 2.181814 4 6 0 2.281778 1.087039 1.582685 5 6 0 2.340888 0.994376 0.051721 6 6 0 0.937471 1.087039 -0.562907 7 1 0 0.984626 0.991859 -1.653844 8 1 0 0.512242 2.077590 -0.350803 9 1 0 2.807280 0.042369 -0.240494 10 1 0 2.977487 1.793446 -0.347136 11 1 0 1.905430 2.077590 1.872805 12 1 0 3.284024 0.991859 2.016127 13 1 0 1.815812 -0.985776 2.005655 14 1 0 1.234598 0.120298 3.262152 15 8 0 -1.044628 -0.033227 2.172895 16 1 0 0.353606 -0.985776 -0.328111 17 1 0 -1.030578 0.120298 -0.353200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520089 0.000000 3 C 2.569990 1.520089 0.000000 4 C 2.982025 2.540528 1.544478 0.000000 5 C 2.546250 2.949255 2.546250 1.534905 0.000000 6 C 1.544478 2.540528 2.982025 2.531941 1.534905 7 H 2.169264 3.477006 3.979427 3.488092 2.179083 8 H 2.168725 2.853805 3.383347 2.801933 2.163175 9 H 2.821339 3.323790 2.821339 2.165981 1.099649 10 H 3.495712 3.958819 3.495712 2.169616 1.096749 11 H 3.383347 2.853805 2.168725 1.098635 2.163175 12 H 3.979427 3.477006 2.169264 1.096097 2.179083 13 H 2.879097 2.124667 1.100658 2.166238 2.831000 14 H 3.487391 2.141156 1.094263 2.202676 3.506388 15 O 2.406254 1.222352 2.406254 3.559258 4.125174 16 H 1.100658 2.124667 2.879097 3.415487 2.831000 17 H 1.094263 2.141156 3.487391 3.956506 3.506388 6 7 8 9 10 6 C 0.000000 7 H 1.096097 0.000000 8 H 1.098635 1.760646 0.000000 9 H 2.165981 2.494225 3.069445 0.000000 10 H 2.169616 2.514264 2.481569 1.762559 0.000000 11 H 2.801933 3.803150 2.624006 3.069445 2.481569 12 H 3.488092 4.330811 3.803150 2.494225 2.514264 13 H 3.415487 4.241915 4.078775 2.661818 3.822197 14 H 3.956506 4.998912 4.172078 3.840304 4.343276 15 O 3.559258 4.451136 3.639841 4.546137 5.085735 16 H 2.166238 2.463087 3.067555 2.661818 3.822197 17 H 2.202676 2.551930 2.492246 3.840304 4.343276 11 12 13 14 15 11 H 0.000000 12 H 1.760646 0.000000 13 H 3.067555 2.463087 0.000000 14 H 2.492246 2.551930 1.772003 0.000000 15 O 3.639841 4.451136 3.019510 2.530795 0.000000 16 H 4.078775 4.241915 2.753999 3.858696 3.019510 17 H 4.172078 4.998912 3.858696 4.266355 2.530795 16 17 16 H 0.000000 17 H 1.772003 0.000000 Stoichiometry C6H10O Framework group CS[SG(C2H2O),X(C4H8)] Deg. of freedom 25 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 0.154437 0.499170 1.284995 2 6 0 -0.408735 1.084231 -0.000000 3 6 0 0.154437 0.499170 -1.284995 4 6 0 0.154437 -1.045191 -1.265971 5 6 0 0.827118 -1.593598 0.000000 6 6 0 0.154437 -1.045191 1.265971 7 1 0 0.657504 -1.418512 2.165405 8 1 0 -0.882434 -1.405440 1.312003 9 1 0 1.891021 -1.315498 -0.000000 10 1 0 0.787210 -2.689621 0.000000 11 1 0 -0.882434 -1.405440 -1.312003 12 1 0 0.657504 -1.418512 -2.165405 13 1 0 1.192675 0.852788 -1.377000 14 1 0 -0.409200 0.899558 -2.133178 15 8 0 -1.251512 1.969597 -0.000000 16 1 0 1.192675 0.852788 1.377000 17 1 0 -0.409200 0.899558 2.133178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1979459 2.4681362 1.7284349 Standard basis: 6-31G(d) (6D, 7F) There are 75 symmetry adapted cartesian basis functions of A' symmetry. There are 50 symmetry adapted cartesian basis functions of A" symmetry. There are 75 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.4851665081 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.154437 0.499170 1.284995 2 C 2 1.9255 1.100 -0.408735 1.084231 -0.000000 3 C 3 1.9255 1.100 0.154437 0.499170 -1.284995 4 C 4 1.9255 1.100 0.154437 -1.045191 -1.265971 5 C 5 1.9255 1.100 0.827118 -1.593598 0.000000 6 C 6 1.9255 1.100 0.154437 -1.045191 1.265971 7 H 7 1.4430 1.100 0.657504 -1.418512 2.165405 8 H 8 1.4430 1.100 -0.882434 -1.405440 1.312003 9 H 9 1.4430 1.100 1.891021 -1.315498 0.000000 10 H 10 1.4430 1.100 0.787210 -2.689621 0.000000 11 H 11 1.4430 1.100 -0.882434 -1.405440 -1.312003 12 H 12 1.4430 1.100 0.657504 -1.418512 -2.165405 13 H 13 1.4430 1.100 1.192675 0.852788 -1.377000 14 H 14 1.4430 1.100 -0.409200 0.899558 -2.133178 15 O 15 1.7500 1.100 -1.251512 1.969597 -0.000000 16 H 16 1.4430 1.100 1.192675 0.852788 1.377000 17 H 17 1.4430 1.100 -0.409200 0.899558 2.133178 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.63D-03 NBF= 75 50 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 75 50 Initial guess from the checkpoint file: "/scratch/webmo-13362/556910/Gau-15973.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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=46573498. 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= 4899852. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 454. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 817 216. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 454. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1220 485. Error on total polarization charges = 0.00719 SCF Done: E(RB3LYP) = -309.897095173 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 125 NOA= 27 NOB= 27 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=46580547. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 7.35D-15 2.78D-09 XBig12= 4.18D+01 2.36D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 7.35D-15 2.78D-09 XBig12= 5.97D+00 8.09D-01. 36 vectors produced by pass 2 Test12= 7.35D-15 2.78D-09 XBig12= 7.26D-02 3.32D-02. 36 vectors produced by pass 3 Test12= 7.35D-15 2.78D-09 XBig12= 4.01D-04 3.87D-03. 36 vectors produced by pass 4 Test12= 7.35D-15 2.78D-09 XBig12= 6.40D-07 1.13D-04. 25 vectors produced by pass 5 Test12= 7.35D-15 2.78D-09 XBig12= 5.13D-10 2.79D-06. 3 vectors produced by pass 6 Test12= 7.35D-15 2.78D-09 XBig12= 4.05D-13 1.19D-07. 1 vectors produced by pass 7 Test12= 7.35D-15 2.78D-09 XBig12= 3.71D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 209 with 36 vectors. Isotropic polarizability for W= 0.000000 78.77 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13885 -10.27375 -10.18750 -10.18749 -10.18721 Alpha occ. eigenvalues -- -10.18720 -10.18220 -1.03563 -0.82575 -0.74998 Alpha occ. eigenvalues -- -0.72169 -0.62296 -0.58609 -0.52703 -0.47306 Alpha occ. eigenvalues -- -0.45514 -0.44589 -0.43378 -0.41283 -0.40091 Alpha occ. eigenvalues -- -0.38544 -0.35695 -0.35188 -0.32513 -0.32363 Alpha occ. eigenvalues -- -0.32080 -0.24123 Alpha virt. eigenvalues -- -0.01636 0.09461 0.11742 0.13302 0.14825 Alpha virt. eigenvalues -- 0.16248 0.16540 0.16975 0.17467 0.18054 Alpha virt. eigenvalues -- 0.19174 0.21452 0.23207 0.23632 0.26668 Alpha virt. eigenvalues -- 0.27465 0.32254 0.34739 0.51636 0.52489 Alpha virt. eigenvalues -- 0.53624 0.54757 0.56340 0.59172 0.59865 Alpha virt. eigenvalues -- 0.63460 0.64468 0.66166 0.68470 0.71572 Alpha virt. eigenvalues -- 0.74200 0.75430 0.76238 0.81963 0.82358 Alpha virt. eigenvalues -- 0.85596 0.86302 0.87327 0.88261 0.89294 Alpha virt. eigenvalues -- 0.93283 0.93850 0.94500 0.95312 0.96675 Alpha virt. eigenvalues -- 0.98716 1.05209 1.09048 1.09580 1.16907 Alpha virt. eigenvalues -- 1.19921 1.36177 1.37429 1.39725 1.49200 Alpha virt. eigenvalues -- 1.50559 1.55636 1.64905 1.68869 1.70452 Alpha virt. eigenvalues -- 1.75226 1.78038 1.81486 1.82223 1.83852 Alpha virt. eigenvalues -- 1.88217 1.93254 1.93770 1.96564 2.00030 Alpha virt. eigenvalues -- 2.02656 2.04945 2.07010 2.14456 2.15765 Alpha virt. eigenvalues -- 2.25712 2.30641 2.31519 2.36265 2.38266 Alpha virt. eigenvalues -- 2.39017 2.43719 2.47996 2.57805 2.61241 Alpha virt. eigenvalues -- 2.62309 2.68648 2.72761 2.75890 2.96262 Alpha virt. eigenvalues -- 3.00598 3.97801 4.11558 4.25510 4.25707 Alpha virt. eigenvalues -- 4.51837 4.54566 4.58220 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.293112 0.340522 -0.129407 -0.004181 -0.043500 0.333170 2 C 0.340522 4.447960 0.340522 -0.022428 -0.015458 -0.022428 3 C -0.129407 0.340522 5.293112 0.333170 -0.043500 -0.004181 4 C -0.004181 -0.022428 0.333170 5.019212 0.379348 -0.047029 5 C -0.043500 -0.015458 -0.043500 0.379348 4.999141 0.379348 6 C 0.333170 -0.022428 -0.004181 -0.047029 0.379348 5.019212 7 H -0.028249 0.003068 -0.000185 0.004874 -0.029672 0.369694 8 H -0.042721 -0.003081 0.000272 -0.005309 -0.039376 0.377198 9 H -0.003217 -0.001592 -0.003217 -0.042333 0.376544 -0.042333 10 H 0.004487 0.000403 0.004487 -0.031189 0.369203 -0.031189 11 H 0.000272 -0.003081 -0.042721 0.377198 -0.039376 -0.005309 12 H -0.000185 0.003068 -0.028249 0.369694 -0.029672 0.004874 13 H 0.002775 -0.027996 0.350971 -0.033901 -0.002808 -0.001388 14 H 0.006583 -0.026108 0.344398 -0.025812 0.004031 -0.000152 15 O -0.078890 0.580017 -0.078890 0.001473 0.000082 0.001473 16 H 0.350971 -0.027996 0.002775 -0.001388 -0.002808 -0.033901 17 H 0.344398 -0.026108 0.006583 -0.000152 0.004031 -0.025812 7 8 9 10 11 12 1 C -0.028249 -0.042721 -0.003217 0.004487 0.000272 -0.000185 2 C 0.003068 -0.003081 -0.001592 0.000403 -0.003081 0.003068 3 C -0.000185 0.000272 -0.003217 0.004487 -0.042721 -0.028249 4 C 0.004874 -0.005309 -0.042333 -0.031189 0.377198 0.369694 5 C -0.029672 -0.039376 0.376544 0.369203 -0.039376 -0.029672 6 C 0.369694 0.377198 -0.042333 -0.031189 -0.005309 0.004874 7 H 0.581811 -0.036081 -0.003992 -0.002251 -0.000019 -0.000173 8 H -0.036081 0.591777 0.005684 -0.004003 0.004789 -0.000019 9 H -0.003992 0.005684 0.597017 -0.034841 0.005684 -0.003992 10 H -0.002251 -0.004003 -0.034841 0.586210 -0.004003 -0.002251 11 H -0.000019 0.004789 0.005684 -0.004003 0.591777 -0.036081 12 H -0.000173 -0.000019 -0.003992 -0.002251 -0.036081 0.581811 13 H -0.000016 0.000103 0.004464 -0.000028 0.005504 -0.006403 14 H 0.000015 -0.000042 -0.000022 -0.000144 -0.003294 -0.002286 15 O -0.000069 0.000384 -0.000008 0.000002 0.000384 -0.000069 16 H -0.006403 0.005504 0.004464 -0.000028 0.000103 -0.000016 17 H -0.002286 -0.003294 -0.000022 -0.000144 -0.000042 0.000015 13 14 15 16 17 1 C 0.002775 0.006583 -0.078890 0.350971 0.344398 2 C -0.027996 -0.026108 0.580017 -0.027996 -0.026108 3 C 0.350971 0.344398 -0.078890 0.002775 0.006583 4 C -0.033901 -0.025812 0.001473 -0.001388 -0.000152 5 C -0.002808 0.004031 0.000082 -0.002808 0.004031 6 C -0.001388 -0.000152 0.001473 -0.033901 -0.025812 7 H -0.000016 0.000015 -0.000069 -0.006403 -0.002286 8 H 0.000103 -0.000042 0.000384 0.005504 -0.003294 9 H 0.004464 -0.000022 -0.000008 0.004464 -0.000022 10 H -0.000028 -0.000144 0.000002 -0.000028 -0.000144 11 H 0.005504 -0.003294 0.000384 0.000103 -0.000042 12 H -0.006403 -0.002286 -0.000069 -0.000016 0.000015 13 H 0.560425 -0.026268 0.001277 0.001084 -0.000135 14 H -0.026268 0.568348 0.004482 -0.000135 -0.000178 15 O 0.001277 0.004482 8.064519 0.001277 0.004482 16 H 0.001084 -0.000135 0.001277 0.560425 -0.026268 17 H -0.000135 -0.000178 0.004482 -0.026268 0.568348 Mulliken charges: 1 1 C -0.345940 2 C 0.460717 3 C -0.345940 4 C -0.271246 5 C -0.265558 6 C -0.271246 7 H 0.149933 8 H 0.148214 9 H 0.141713 10 H 0.145281 11 H 0.148214 12 H 0.149933 13 H 0.172342 14 H 0.156583 15 O -0.501925 16 H 0.172342 17 H 0.156583 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017015 2 C 0.460717 3 C -0.017015 4 C 0.026901 5 C 0.021436 6 C 0.026901 15 O -0.501925 APT charges: 1 1 C -0.077599 2 C 0.961537 3 C -0.077599 4 C 0.193796 5 C 0.135649 6 C 0.193796 7 H -0.064243 8 H -0.061139 9 H -0.062662 10 H -0.063171 11 H -0.061139 12 H -0.064243 13 H -0.007809 14 H -0.042677 15 O -0.852009 16 H -0.007809 17 H -0.042677 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.128086 2 C 0.961537 3 C -0.128086 4 C 0.068414 5 C 0.009816 6 C 0.068414 15 O -0.852009 Electronic spatial extent (au): = 750.7954 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5963 Y= -2.9173 Z= 0.0000 Tot= 3.9053 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9120 YY= -48.8230 ZZ= -40.9449 XY= 5.4202 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0187 YY= -3.9297 ZZ= 3.9484 XY= 5.4202 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4604 YYY= -10.3104 ZZZ= 0.0000 XYY= 10.2028 XXY= -4.5215 XXZ= 0.0000 XZZ= -0.5589 YZZ= 2.3401 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.3664 YYYY= -478.5315 ZZZZ= -345.6865 XXXY= 87.1217 XXXZ= 0.0000 YYYX= 98.3375 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.0180 XXZZ= -84.6748 YYZZ= -133.4081 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 23.3466 N-N= 3.084851665081D+02 E-N=-1.336797629844D+03 KE= 3.069269562025D+02 Symmetry A' KE= 2.210790305475D+02 Symmetry A" KE= 8.584792565499D+01 Exact polarizability: 75.540 -8.795 81.242 -0.000 0.000 79.522 Approx polarizability: 89.106 -11.224 89.388 0.000 0.000 81.980 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 --- -8.2879 -0.0012 -0.0011 -0.0006 7.9235 14.7197 Low frequencies --- 94.2432 185.1880 307.9344 Diagonal vibrational polarizability: 11.4482370 7.3206749 7.3668226 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 -- 94.2411 185.1869 307.9303 Red. masses -- 3.7900 1.9600 1.8459 Frc consts -- 0.0198 0.0396 0.1031 IR Inten -- 4.3086 1.5308 0.2998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.08 0.02 0.11 0.02 -0.04 0.03 -0.01 0.03 2 6 -0.07 -0.01 0.00 -0.00 0.00 0.01 0.09 -0.01 0.00 3 6 -0.18 -0.08 -0.02 -0.11 -0.02 -0.04 0.03 -0.01 -0.03 4 6 0.03 -0.08 0.01 0.14 -0.03 -0.03 -0.11 -0.01 0.05 5 6 0.16 0.05 -0.00 0.00 -0.00 0.06 0.09 0.14 0.00 6 6 0.03 -0.08 -0.01 -0.14 0.03 -0.03 -0.11 -0.01 -0.05 7 1 0.05 -0.02 -0.00 -0.34 -0.07 0.04 -0.32 -0.12 0.02 8 1 0.09 -0.23 -0.06 -0.20 0.19 -0.21 -0.14 0.06 -0.31 9 1 0.10 0.27 -0.00 0.00 -0.00 0.19 0.00 0.46 0.00 10 1 0.37 0.04 -0.00 0.00 -0.00 0.05 0.41 0.13 0.00 11 1 0.09 -0.23 0.06 0.20 -0.19 -0.21 -0.14 0.06 0.31 12 1 0.05 -0.02 0.00 0.34 0.07 0.04 -0.32 -0.12 -0.02 13 1 -0.24 0.05 -0.15 -0.19 0.15 -0.19 0.06 -0.12 -0.09 14 1 -0.31 -0.17 0.02 -0.28 -0.14 0.02 0.00 0.02 0.01 15 8 0.19 0.24 -0.00 0.00 0.00 0.08 0.01 -0.08 0.00 16 1 -0.24 0.05 0.15 0.19 -0.15 -0.19 0.06 -0.12 0.09 17 1 -0.31 -0.17 -0.02 0.28 0.14 0.02 0.00 0.02 -0.01 4 5 6 A' A" A' Frequencies -- 408.4145 416.4378 484.9331 Red. masses -- 2.6459 3.3402 1.5980 Frc consts -- 0.2600 0.3413 0.2214 IR Inten -- 1.9928 4.3469 0.6367 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.12 0.02 0.15 0.16 0.02 -0.04 -0.03 2 6 -0.13 0.08 0.00 0.00 -0.00 0.13 -0.09 -0.08 -0.00 3 6 0.05 -0.01 0.12 -0.02 -0.15 0.16 0.02 -0.04 0.03 4 6 -0.01 -0.04 0.12 -0.01 -0.14 -0.14 -0.02 -0.02 -0.08 5 6 0.12 -0.11 -0.00 -0.00 0.00 -0.12 -0.06 0.12 0.00 6 6 -0.01 -0.04 -0.12 0.01 0.14 -0.14 -0.02 -0.02 0.08 7 1 -0.20 -0.01 0.00 -0.12 -0.04 -0.14 0.17 0.02 -0.01 8 1 -0.03 0.01 -0.29 -0.03 0.25 -0.26 0.01 -0.08 0.25 9 1 0.12 -0.11 -0.00 -0.00 0.00 -0.20 -0.13 0.40 0.00 10 1 0.09 -0.11 0.00 -0.00 0.00 0.10 0.26 0.11 0.00 11 1 -0.03 0.01 0.29 0.03 -0.25 -0.26 0.01 -0.08 -0.25 12 1 -0.20 -0.01 -0.00 0.12 0.04 -0.14 0.17 0.02 0.01 13 1 0.10 -0.09 0.39 0.03 -0.25 0.30 0.09 -0.14 0.34 14 1 0.32 -0.02 -0.06 0.12 0.04 0.16 0.29 0.13 -0.06 15 8 -0.08 0.13 -0.00 0.00 -0.00 -0.05 0.03 0.03 0.00 16 1 0.10 -0.09 -0.39 -0.03 0.25 0.30 0.09 -0.14 -0.34 17 1 0.32 -0.02 0.06 -0.12 -0.04 0.16 0.29 0.13 0.06 7 8 9 A" A' A' Frequencies -- 490.8535 658.6686 756.8985 Red. masses -- 3.7537 3.0298 2.9214 Frc consts -- 0.5329 0.7744 0.9861 IR Inten -- 17.2706 3.8725 5.9083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.06 -0.13 0.03 -0.01 0.04 0.07 0.00 0.22 2 6 -0.00 -0.00 -0.11 0.12 0.29 0.00 -0.15 -0.03 -0.00 3 6 0.11 -0.06 -0.13 0.03 -0.01 -0.04 0.07 0.00 -0.22 4 6 0.00 -0.12 -0.04 -0.02 -0.13 -0.04 0.03 -0.03 -0.10 5 6 -0.00 0.00 0.02 -0.03 -0.05 0.00 0.04 0.01 0.00 6 6 -0.00 0.12 -0.04 -0.02 -0.13 0.04 0.03 -0.03 0.10 7 1 -0.01 0.20 -0.00 0.22 -0.00 -0.04 -0.24 -0.36 0.12 8 1 0.01 0.07 -0.02 0.03 -0.22 0.27 -0.05 0.13 -0.20 9 1 -0.00 0.00 -0.02 -0.12 0.31 0.00 0.10 -0.20 -0.00 10 1 -0.00 0.00 0.15 0.37 -0.07 0.00 -0.16 0.01 -0.00 11 1 -0.01 -0.07 -0.02 0.03 -0.22 -0.27 -0.05 0.13 0.20 12 1 0.01 -0.20 -0.00 0.22 -0.00 0.04 -0.24 -0.36 -0.12 13 1 0.19 -0.22 0.12 0.08 -0.20 -0.25 0.06 0.07 -0.05 14 1 0.39 -0.03 -0.30 0.01 -0.07 -0.06 0.16 0.02 -0.29 15 8 0.00 -0.00 0.33 -0.15 0.07 0.00 -0.05 0.09 -0.00 16 1 -0.19 0.22 0.12 0.08 -0.20 0.25 0.06 0.07 0.05 17 1 -0.39 0.03 -0.30 0.01 -0.07 0.06 0.16 0.02 0.29 10 11 12 A" A' A' Frequencies -- 768.8160 846.9541 881.8449 Red. masses -- 1.5211 2.6792 1.3821 Frc consts -- 0.5297 1.1323 0.6333 IR Inten -- 6.7190 0.3015 7.1577 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 -0.01 0.04 -0.11 0.03 0.07 0.02 -0.02 2 6 0.00 0.00 -0.08 -0.03 0.02 0.00 -0.07 -0.05 -0.00 3 6 -0.10 0.03 -0.01 0.04 -0.11 -0.03 0.07 0.02 0.02 4 6 -0.06 0.04 0.04 0.06 0.02 0.16 0.02 -0.01 0.02 5 6 -0.00 0.00 0.05 -0.14 0.19 0.00 -0.08 -0.08 -0.00 6 6 0.06 -0.04 0.04 0.06 0.02 -0.16 0.02 -0.01 -0.02 7 1 -0.24 -0.21 0.14 0.21 -0.14 -0.32 -0.03 -0.09 -0.03 8 1 -0.03 0.18 -0.22 0.07 -0.01 -0.07 -0.07 0.26 0.07 9 1 -0.00 0.00 -0.04 -0.08 -0.04 -0.00 -0.20 0.39 0.00 10 1 0.00 -0.00 -0.07 -0.38 0.20 0.00 0.43 -0.10 -0.00 11 1 0.03 -0.18 -0.22 0.07 -0.01 0.07 -0.07 0.26 -0.07 12 1 0.24 0.21 0.14 0.21 -0.14 0.32 -0.03 -0.09 0.03 13 1 0.01 -0.20 0.33 0.03 -0.08 -0.09 -0.05 0.34 -0.11 14 1 0.25 0.17 -0.18 0.04 -0.35 -0.14 -0.16 -0.20 0.07 15 8 0.00 -0.00 -0.02 -0.03 0.03 -0.00 0.00 0.02 0.00 16 1 -0.01 0.20 0.33 0.03 -0.08 0.09 -0.05 0.34 0.11 17 1 -0.25 -0.17 -0.18 0.04 -0.35 0.14 -0.16 -0.20 -0.07 13 14 15 A" A" A' Frequencies -- 902.8647 924.6353 1005.4219 Red. masses -- 2.2232 1.4161 2.6291 Frc consts -- 1.0678 0.7133 1.5658 IR Inten -- 5.5780 6.4098 1.4325 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.14 0.03 0.08 -0.05 -0.01 -0.04 0.16 0.11 2 6 0.00 0.00 -0.07 0.00 -0.00 -0.00 -0.02 -0.07 0.00 3 6 -0.04 -0.14 0.03 -0.08 0.05 -0.01 -0.04 0.16 -0.11 4 6 0.09 0.10 0.05 0.06 -0.04 -0.06 -0.02 -0.06 0.15 5 6 0.00 0.00 -0.13 0.00 -0.00 0.05 -0.02 -0.08 0.00 6 6 -0.09 -0.10 0.05 -0.06 0.04 -0.06 -0.02 -0.06 -0.15 7 1 0.15 -0.13 -0.09 0.27 0.16 -0.19 0.25 -0.11 -0.32 8 1 -0.07 -0.10 0.26 -0.02 -0.00 0.32 0.06 -0.24 0.04 9 1 0.00 -0.00 0.10 0.00 -0.00 0.36 -0.07 0.11 0.00 10 1 -0.00 0.00 -0.47 -0.00 0.00 0.13 0.17 -0.09 0.00 11 1 0.07 0.10 0.26 0.02 0.00 0.32 0.06 -0.24 -0.04 12 1 -0.15 0.13 -0.09 -0.27 -0.16 -0.19 0.25 -0.11 0.32 13 1 -0.05 -0.07 0.20 -0.05 0.08 0.31 0.02 0.03 0.13 14 1 0.12 -0.33 -0.16 0.12 0.23 -0.06 0.13 0.31 -0.15 15 8 -0.00 -0.00 0.03 0.00 -0.00 -0.02 0.06 -0.04 0.00 16 1 0.05 0.07 0.20 0.05 -0.08 0.31 0.02 0.03 -0.13 17 1 -0.12 0.33 -0.16 -0.12 -0.23 -0.06 0.13 0.31 0.15 16 17 18 A' A" A" Frequencies -- 1029.8431 1073.1386 1082.9422 Red. masses -- 1.8782 1.1155 1.7647 Frc consts -- 1.1737 0.7569 1.2194 IR Inten -- 5.4859 11.6019 0.1895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.08 0.01 -0.00 0.03 -0.01 0.07 0.01 2 6 -0.02 -0.02 -0.00 0.00 -0.00 -0.08 0.00 0.00 -0.01 3 6 -0.01 -0.06 -0.08 -0.01 0.00 0.03 0.01 -0.07 0.01 4 6 -0.04 0.13 0.04 -0.01 -0.02 -0.00 -0.05 0.09 -0.08 5 6 0.06 -0.12 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.16 6 6 -0.04 0.13 -0.04 0.01 0.02 -0.00 0.05 -0.09 -0.08 7 1 0.04 0.42 0.04 0.01 0.01 -0.01 0.13 -0.32 -0.23 8 1 -0.01 0.08 0.18 0.10 -0.27 -0.17 0.07 -0.16 -0.11 9 1 0.00 0.10 -0.00 -0.00 0.00 -0.32 -0.00 0.00 0.42 10 1 0.24 -0.12 0.00 0.00 -0.00 0.36 0.00 0.00 0.46 11 1 -0.01 0.08 -0.18 -0.10 0.27 -0.17 -0.07 0.16 -0.11 12 1 0.04 0.42 -0.04 -0.01 -0.01 -0.01 -0.13 0.32 -0.23 13 1 0.05 -0.22 -0.06 -0.12 0.38 0.23 0.03 -0.18 -0.12 14 1 0.13 -0.24 -0.27 0.01 -0.22 -0.09 -0.01 -0.10 0.00 15 8 0.01 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 16 1 0.05 -0.22 0.06 0.12 -0.38 0.23 -0.03 0.18 -0.12 17 1 0.13 -0.24 0.27 -0.01 0.22 -0.09 0.01 0.10 0.00 19 20 21 A" A' A" Frequencies -- 1142.6918 1147.7376 1249.6199 Red. masses -- 1.6301 2.1358 1.8346 Frc consts -- 1.2541 1.6576 1.6879 IR Inten -- 33.3762 1.2900 48.6075 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 -0.05 0.13 0.04 -0.02 0.04 -0.04 -0.06 2 6 -0.00 -0.00 0.11 -0.12 -0.10 -0.00 0.00 0.00 0.23 3 6 -0.02 -0.09 -0.05 0.13 0.04 0.02 -0.04 0.04 -0.06 4 6 -0.01 0.07 -0.05 -0.11 -0.03 0.01 0.04 0.01 0.02 5 6 0.00 0.00 0.08 0.11 0.04 -0.00 0.00 -0.00 -0.05 6 6 0.01 -0.07 -0.05 -0.11 -0.03 -0.01 -0.04 -0.01 0.02 7 1 -0.10 0.46 0.23 0.15 0.19 -0.07 0.02 -0.02 -0.02 8 1 0.08 -0.29 -0.13 -0.02 -0.26 0.18 -0.02 -0.07 0.02 9 1 0.00 -0.00 -0.04 0.17 -0.22 0.00 0.00 0.00 -0.29 10 1 -0.00 0.00 -0.29 -0.21 0.05 0.00 -0.00 -0.00 0.46 11 1 -0.08 0.29 -0.13 -0.02 -0.26 -0.18 0.02 0.07 0.02 12 1 0.10 -0.46 0.23 0.15 0.19 0.07 -0.02 0.02 -0.02 13 1 -0.04 0.05 0.14 0.10 -0.02 -0.35 0.06 -0.22 -0.06 14 1 0.02 0.14 0.03 -0.21 -0.01 0.21 0.19 -0.28 -0.37 15 8 -0.00 0.00 -0.01 -0.01 0.05 0.00 -0.00 0.00 -0.04 16 1 0.04 -0.05 0.14 0.10 -0.02 0.35 -0.06 0.22 -0.06 17 1 -0.02 -0.14 0.03 -0.21 -0.01 -0.21 -0.19 0.28 -0.37 22 23 24 A' A' A" Frequencies -- 1261.3130 1280.6332 1299.1933 Red. masses -- 1.3077 1.3636 1.2498 Frc consts -- 1.2258 1.3176 1.2429 IR Inten -- 2.0508 0.4948 1.2046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 -0.01 -0.08 0.02 -0.03 -0.02 -0.00 2 6 0.05 0.04 -0.00 0.02 0.03 -0.00 -0.00 -0.00 0.07 3 6 -0.00 0.01 -0.00 -0.01 -0.08 -0.02 0.03 0.02 -0.00 4 6 -0.06 -0.05 -0.00 -0.04 0.05 0.01 -0.08 -0.01 -0.03 5 6 0.07 0.05 0.00 0.09 -0.03 -0.00 -0.00 -0.00 0.01 6 6 -0.06 -0.05 0.00 -0.04 0.05 -0.01 0.08 0.01 -0.03 7 1 0.03 0.05 -0.01 0.17 -0.31 -0.27 -0.03 0.02 0.03 8 1 -0.08 0.03 0.19 -0.10 0.28 0.23 -0.00 0.24 -0.04 9 1 0.11 -0.14 0.00 0.11 -0.10 0.00 -0.00 0.00 0.51 10 1 -0.14 0.05 -0.00 0.03 -0.03 -0.00 0.00 -0.00 -0.30 11 1 -0.08 0.03 -0.19 -0.10 0.28 -0.23 0.00 -0.24 -0.04 12 1 0.03 0.05 0.01 0.17 -0.31 0.27 0.03 -0.02 0.03 13 1 -0.12 0.42 0.23 -0.04 0.06 0.09 -0.05 0.28 0.08 14 1 0.11 -0.32 -0.23 -0.07 0.27 0.18 0.07 -0.34 -0.20 15 8 0.02 -0.04 -0.00 -0.02 0.01 0.00 0.00 0.00 -0.01 16 1 -0.12 0.42 -0.23 -0.04 0.06 -0.09 0.05 -0.28 0.08 17 1 0.11 -0.32 0.23 -0.07 0.27 -0.18 -0.07 0.34 -0.20 25 26 27 A" A' A" Frequencies -- 1351.4687 1358.4644 1382.1701 Red. masses -- 1.4945 1.3419 1.4335 Frc consts -- 1.6083 1.4591 1.6135 IR Inten -- 17.3789 5.9601 14.9565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 -0.08 0.04 -0.08 0.05 0.00 -0.01 0.05 2 6 0.00 -0.00 0.07 0.02 0.03 -0.00 0.00 -0.00 -0.08 3 6 0.04 -0.08 -0.08 0.04 -0.08 -0.05 -0.00 0.01 0.05 4 6 -0.02 0.05 0.03 -0.02 0.04 0.01 -0.02 0.08 -0.03 5 6 -0.00 0.00 -0.04 -0.04 -0.03 0.00 -0.00 0.00 -0.11 6 6 0.02 -0.05 0.03 -0.02 0.04 -0.01 0.02 -0.08 -0.03 7 1 -0.00 -0.20 -0.02 -0.04 0.17 0.06 -0.16 0.36 0.25 8 1 -0.10 0.31 0.14 0.12 -0.37 -0.17 -0.06 0.16 0.15 9 1 -0.00 0.00 -0.14 -0.08 0.13 -0.00 -0.00 0.00 0.22 10 1 -0.00 0.00 0.39 -0.00 -0.03 -0.00 -0.00 0.00 0.57 11 1 0.10 -0.31 0.14 0.12 -0.37 0.17 0.06 -0.16 0.15 12 1 0.00 0.20 -0.02 -0.04 0.17 -0.06 0.16 -0.36 0.25 13 1 -0.07 0.35 0.17 -0.09 0.39 0.15 0.02 -0.09 -0.03 14 1 -0.01 0.25 0.11 -0.02 0.24 0.14 -0.03 -0.09 0.03 15 8 -0.00 0.00 -0.00 -0.02 0.01 0.00 -0.00 0.00 0.01 16 1 0.07 -0.35 0.17 -0.09 0.39 -0.15 -0.02 0.09 -0.03 17 1 0.01 -0.25 0.11 -0.02 0.24 -0.14 0.03 0.09 0.03 28 29 30 A' A" A" Frequencies -- 1395.5899 1397.7667 1482.9301 Red. masses -- 1.4700 1.4961 1.0975 Frc consts -- 1.6869 1.7222 1.4220 IR Inten -- 13.0534 1.0158 9.4531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.05 0.01 0.01 -0.04 0.03 0.03 0.05 2 6 0.01 -0.01 0.00 -0.00 0.00 0.03 -0.00 -0.00 -0.00 3 6 -0.00 -0.02 -0.05 -0.01 -0.01 -0.04 -0.03 -0.03 0.05 4 6 0.04 -0.10 0.07 -0.00 -0.05 0.08 -0.00 -0.01 0.00 5 6 -0.01 0.06 -0.00 0.00 -0.00 -0.15 0.00 -0.00 -0.02 6 6 0.04 -0.10 -0.07 0.00 0.05 0.08 0.00 0.01 0.00 7 1 -0.11 0.41 0.22 -0.01 -0.06 0.04 -0.04 -0.01 0.03 8 1 -0.10 0.35 0.18 0.10 -0.30 -0.28 0.02 -0.05 0.01 9 1 0.01 -0.03 0.00 -0.00 0.00 0.69 -0.00 0.00 0.08 10 1 -0.10 0.06 0.00 0.00 -0.00 0.20 -0.00 -0.00 0.02 11 1 -0.10 0.35 -0.18 -0.10 0.30 -0.28 -0.02 0.05 0.01 12 1 -0.11 0.41 -0.22 0.01 0.06 0.04 0.04 0.01 0.03 13 1 -0.00 0.01 0.05 0.01 -0.03 0.08 -0.14 0.21 -0.42 14 1 -0.04 0.26 0.11 -0.06 0.14 0.07 0.42 0.22 -0.15 15 8 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 16 1 -0.00 0.01 -0.05 -0.01 0.03 0.08 0.14 -0.21 -0.42 17 1 -0.04 0.26 -0.11 0.06 -0.14 0.07 -0.42 -0.22 -0.15 31 32 33 A' A' A" Frequencies -- 1492.8301 1512.4637 1514.7520 Red. masses -- 1.0903 1.0836 1.0929 Frc consts -- 1.4316 1.4604 1.4775 IR Inten -- 9.2194 8.8726 5.3332 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.05 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 2 6 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 3 6 0.02 0.02 -0.05 -0.00 -0.01 0.01 0.00 0.00 -0.01 4 6 0.00 0.01 -0.00 -0.01 -0.01 -0.02 -0.02 -0.04 -0.04 5 6 -0.02 0.01 -0.00 -0.06 0.04 0.00 -0.00 0.00 -0.00 6 6 0.00 0.01 0.00 -0.01 -0.01 0.02 0.02 0.04 -0.04 7 1 -0.03 -0.00 0.02 0.17 0.11 -0.05 -0.42 -0.23 0.11 8 1 0.02 -0.05 0.01 -0.04 0.07 -0.19 0.12 -0.24 0.42 9 1 0.04 -0.17 0.00 0.13 -0.61 -0.00 0.00 -0.00 0.04 10 1 0.18 0.00 0.00 0.62 0.00 0.00 0.00 -0.00 -0.03 11 1 0.02 -0.05 -0.01 -0.04 0.07 0.19 -0.12 0.24 0.42 12 1 -0.03 -0.00 -0.02 0.17 0.11 0.05 0.42 0.23 0.11 13 1 0.12 -0.17 0.44 -0.03 0.06 -0.08 0.01 -0.01 0.05 14 1 -0.41 -0.20 0.15 0.09 0.05 -0.03 -0.04 -0.02 0.00 15 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 1 0.12 -0.17 -0.44 -0.03 0.06 0.08 -0.01 0.01 0.05 17 1 -0.41 -0.20 -0.15 0.09 0.05 0.03 0.04 0.02 0.00 34 35 36 A' A' A" Frequencies -- 1528.2739 1786.3515 3023.5790 Red. masses -- 1.0957 10.8438 1.0683 Frc consts -- 1.5078 20.3876 5.7543 IR Inten -- 1.2092 330.3365 4.0721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.04 -0.04 0.01 0.04 0.02 0.02 2 6 -0.01 0.00 0.00 -0.52 0.54 -0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 0.01 0.04 -0.04 -0.01 -0.04 -0.02 0.02 4 6 0.02 0.03 0.04 0.01 -0.02 -0.00 0.01 0.00 0.00 5 6 -0.02 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.02 0.03 -0.04 0.01 -0.02 0.00 -0.01 -0.00 0.00 7 1 -0.39 -0.18 0.11 0.02 0.04 0.03 -0.00 -0.00 0.00 8 1 0.11 -0.19 0.40 -0.02 0.05 -0.01 0.15 0.05 -0.01 9 1 0.06 -0.27 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 0.26 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 11 1 0.11 -0.19 -0.40 -0.02 0.05 0.01 -0.15 -0.05 -0.01 12 1 -0.39 -0.18 -0.11 0.02 0.04 -0.03 0.00 0.00 0.00 13 1 -0.02 0.02 -0.08 0.04 -0.09 -0.07 0.63 0.20 -0.06 14 1 0.07 0.04 -0.01 -0.14 0.16 0.17 -0.11 0.06 -0.14 15 8 0.00 -0.00 -0.00 0.33 -0.35 -0.00 0.00 -0.00 0.00 16 1 -0.02 0.02 0.08 0.04 -0.09 0.07 -0.63 -0.20 -0.06 17 1 0.07 0.04 0.01 -0.14 0.16 -0.17 0.11 -0.06 -0.14 37 38 39 A' A' A" Frequencies -- 3028.8375 3030.0588 3038.5005 Red. masses -- 1.0679 1.0692 1.0633 Frc consts -- 5.7719 5.7837 5.7842 IR Inten -- 29.4508 14.7326 27.8249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 2 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 4 6 0.02 0.00 -0.00 0.01 0.01 0.00 0.04 0.03 0.02 5 6 -0.07 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.02 0.00 0.00 0.01 0.01 -0.00 -0.04 -0.03 0.02 7 1 -0.01 0.01 -0.02 0.00 -0.00 0.00 -0.16 0.10 -0.26 8 1 -0.19 -0.07 0.01 -0.18 -0.06 0.01 0.58 0.20 -0.02 9 1 0.86 0.23 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.03 -0.34 0.00 0.00 0.06 -0.00 -0.00 -0.00 0.00 11 1 -0.19 -0.07 -0.01 -0.18 -0.06 -0.01 -0.58 -0.20 -0.02 12 1 -0.01 0.01 0.02 0.00 -0.00 -0.00 0.16 -0.10 -0.26 13 1 -0.05 -0.01 0.00 0.62 0.20 -0.05 -0.11 -0.04 0.01 14 1 0.02 -0.01 0.03 -0.10 0.06 -0.14 0.05 -0.03 0.07 15 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 -0.05 -0.01 -0.00 0.62 0.20 0.05 0.11 0.04 0.01 17 1 0.02 -0.01 -0.03 -0.10 0.06 0.14 -0.05 0.03 0.07 40 41 42 A' A' A" Frequencies -- 3040.9226 3080.9412 3085.8957 Red. masses -- 1.0621 1.0952 1.1003 Frc consts -- 5.7866 6.1250 6.1734 IR Inten -- 80.1947 80.0223 62.0824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.03 -0.02 -0.02 0.00 -0.01 -0.02 0.05 -0.01 -0.04 5 6 -0.01 0.02 0.00 -0.03 -0.08 -0.00 0.00 0.00 -0.00 6 6 -0.03 -0.02 0.02 0.00 -0.01 0.02 -0.05 0.01 -0.04 7 1 -0.16 0.11 -0.27 -0.11 0.08 -0.19 0.29 -0.21 0.52 8 1 0.52 0.17 -0.02 0.06 0.02 -0.00 0.28 0.10 -0.02 9 1 0.14 0.04 0.00 0.32 0.07 -0.00 -0.00 0.00 -0.00 10 1 -0.02 -0.30 -0.00 0.03 0.87 -0.00 -0.00 -0.00 -0.00 11 1 0.52 0.17 0.02 0.06 0.02 0.00 -0.28 -0.10 -0.02 12 1 -0.16 0.11 0.27 -0.11 0.08 0.19 -0.29 0.21 0.52 13 1 0.14 0.05 -0.01 -0.03 -0.01 0.00 -0.06 -0.02 0.01 14 1 -0.05 0.03 -0.08 -0.01 0.01 -0.02 0.03 -0.02 0.04 15 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 0.14 0.05 0.01 -0.03 -0.01 -0.00 0.06 0.02 0.01 17 1 -0.05 0.03 0.08 -0.01 0.01 0.02 -0.03 0.02 0.04 43 44 45 A' A" A' Frequencies -- 3089.0800 3111.4740 3113.0333 Red. masses -- 1.1022 1.0954 1.0958 Frc consts -- 6.1969 6.2485 6.2567 IR Inten -- 83.6531 44.0503 36.8279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.04 -0.02 -0.04 -0.04 0.02 0.04 2 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.04 0.02 -0.04 -0.04 0.02 -0.04 4 6 -0.05 0.01 0.04 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 5 6 -0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.05 0.01 -0.04 0.01 0.00 0.00 -0.01 -0.00 0.00 7 1 0.27 -0.20 0.48 -0.00 0.00 -0.01 -0.01 0.01 -0.01 8 1 0.31 0.11 -0.02 -0.06 -0.02 0.00 0.07 0.02 -0.00 9 1 0.24 0.06 -0.00 0.00 0.00 0.00 0.02 0.00 -0.00 10 1 0.01 0.16 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.00 11 1 0.31 0.11 0.02 0.06 0.02 0.00 0.07 0.02 0.00 12 1 0.27 -0.20 -0.48 0.00 -0.00 -0.01 -0.01 0.01 0.01 13 1 0.07 0.02 -0.01 0.18 0.06 -0.02 0.18 0.06 -0.02 14 1 -0.03 0.02 -0.04 0.35 -0.24 0.52 0.35 -0.24 0.52 15 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 16 1 0.07 0.02 0.01 -0.18 -0.06 -0.02 0.18 0.06 0.02 17 1 -0.03 0.02 0.04 -0.35 0.24 0.52 0.35 -0.24 -0.52 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 98.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 429.910544 731.216224 1044.147649 X -0.415977 0.000000 0.909375 Y 0.909375 0.000000 0.415977 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20147 0.11845 0.08295 Rotational constants (GHZ): 4.19795 2.46814 1.72843 Zero-point vibrational energy 398037.0 (Joules/Mol) 95.13314 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 135.59 266.44 443.04 587.62 599.16 (Kelvin) 697.71 706.23 947.68 1089.01 1106.15 1218.58 1268.78 1299.02 1330.34 1446.58 1481.71 1544.01 1558.11 1644.08 1651.34 1797.92 1814.75 1842.55 1869.25 1944.46 1954.53 1988.63 2007.94 2011.07 2133.61 2147.85 2176.10 2179.39 2198.85 2570.16 4350.26 4357.82 4359.58 4371.72 4375.21 4432.79 4439.92 4444.50 4476.72 4478.96 Zero-point correction= 0.151604 (Hartree/Particle) Thermal correction to Energy= 0.158057 Thermal correction to Enthalpy= 0.159001 Thermal correction to Gibbs Free Energy= 0.121226 Sum of electronic and zero-point Energies= -309.745491 Sum of electronic and thermal Energies= -309.739039 Sum of electronic and thermal Enthalpies= -309.738094 Sum of electronic and thermal Free Energies= -309.775869 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.182 24.697 79.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.660 Rotational 0.889 2.981 27.287 Vibrational 97.405 18.736 12.557 Vibration 1 0.603 1.953 3.570 Vibration 2 0.631 1.860 2.275 Vibration 3 0.698 1.659 1.373 Vibration 4 0.773 1.452 0.932 Vibration 5 0.780 1.435 0.904 Vibration 6 0.841 1.283 0.697 Vibration 7 0.847 1.270 0.681 Q Log10(Q) Ln(Q) Total Bot 0.173727D-55 -55.760132 -128.392448 Total V=0 0.939606D+14 13.972946 32.173897 Vib (Bot) 0.221897D-68 -68.653849 -158.081330 Vib (Bot) 1 0.218004D+01 0.338465 0.779344 Vib (Bot) 2 0.108262D+01 0.034475 0.079381 Vib (Bot) 3 0.614812D+00 -0.211258 -0.486439 Vib (Bot) 4 0.433705D+00 -0.362805 -0.835390 Vib (Bot) 5 0.422791D+00 -0.373875 -0.860878 Vib (Bot) 6 0.343423D+00 -0.464171 -1.068792 Vib (Bot) 7 0.337539D+00 -0.471676 -1.086074 Vib (V=0) 0.120013D+02 1.079228 2.485015 Vib (V=0) 1 0.273664D+01 0.437218 1.006732 Vib (V=0) 2 0.169250D+01 0.228529 0.526207 Vib (V=0) 3 0.129246D+01 0.111417 0.256548 Vib (V=0) 4 0.116189D+01 0.065166 0.150049 Vib (V=0) 5 0.115479D+01 0.062504 0.143920 Vib (V=0) 6 0.110658D+01 0.043983 0.101274 Vib (V=0) 7 0.110327D+01 0.042681 0.098277 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381750D+08 7.581779 17.457692 Rotational 0.205087D+06 5.311939 12.231190 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023101 0.000010212 -0.000052472 2 6 -0.000073719 0.000009013 0.000046188 3 6 0.000057294 0.000010212 0.000002101 4 6 -0.000019338 -0.000016110 0.000002378 5 6 0.000011924 0.000005186 -0.000007471 6 6 -0.000010576 -0.000016110 0.000016364 7 1 -0.000002674 0.000001742 0.000002750 8 1 0.000002519 0.000000569 -0.000003551 9 1 -0.000001974 0.000000742 0.000001237 10 1 -0.000003961 -0.000008204 0.000002482 11 1 0.000004294 0.000000569 -0.000000718 12 1 -0.000003641 0.000001742 0.000001206 13 1 -0.000009878 0.000000505 0.000003057 14 1 -0.000002325 -0.000002460 -0.000001621 15 8 0.000035571 0.000004346 -0.000022287 16 1 -0.000007060 0.000000505 0.000007555 17 1 0.000000444 -0.000002460 0.000002800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073719 RMS 0.000018853 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042676 RMS 0.000007219 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 --- 0.00218 0.00332 0.00493 0.01372 0.01682 Eigenvalues --- 0.03185 0.03696 0.03812 0.04040 0.04082 Eigenvalues --- 0.04099 0.04848 0.04849 0.05713 0.05961 Eigenvalues --- 0.06519 0.07018 0.07237 0.07676 0.07975 Eigenvalues --- 0.08074 0.08226 0.10309 0.11055 0.16584 Eigenvalues --- 0.18839 0.20606 0.21913 0.24206 0.24221 Eigenvalues --- 0.25721 0.27109 0.28745 0.28898 0.32694 Eigenvalues --- 0.32772 0.32847 0.32863 0.32972 0.33664 Eigenvalues --- 0.33809 0.34036 0.34263 0.34436 0.83114 Angle between quadratic step and forces= 75.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019254 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.82D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87255 0.00003 0.00000 0.00014 0.00014 2.87270 R2 2.91864 -0.00002 0.00000 -0.00009 -0.00009 2.91855 R3 2.07994 -0.00000 0.00000 -0.00002 -0.00002 2.07992 R4 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06785 R5 2.87255 0.00003 0.00000 0.00014 0.00014 2.87270 R6 2.30991 -0.00004 0.00000 -0.00008 -0.00008 2.30983 R7 2.91864 -0.00002 0.00000 -0.00009 -0.00009 2.91855 R8 2.07994 -0.00000 0.00000 -0.00002 -0.00002 2.07992 R9 2.06786 -0.00000 0.00000 -0.00000 -0.00000 2.06785 R10 2.90055 -0.00000 0.00000 0.00001 0.00001 2.90056 R11 2.07612 -0.00000 0.00000 0.00000 0.00000 2.07612 R12 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 R13 2.90055 -0.00000 0.00000 0.00001 0.00001 2.90056 R14 2.07804 -0.00000 0.00000 -0.00001 -0.00001 2.07802 R15 2.07256 -0.00001 0.00000 -0.00003 -0.00003 2.07253 R16 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 R17 2.07612 -0.00000 0.00000 0.00000 0.00000 2.07612 A1 1.95459 -0.00000 0.00000 -0.00012 -0.00012 1.95447 A2 1.87180 -0.00000 0.00000 -0.00002 -0.00002 1.87179 A3 1.90031 -0.00000 0.00000 -0.00001 -0.00001 1.90029 A4 1.89894 0.00001 0.00000 0.00011 0.00011 1.89905 A5 1.95564 0.00000 0.00000 0.00003 0.00003 1.95568 A6 1.87919 -0.00000 0.00000 0.00001 0.00001 1.87919 A7 2.01441 -0.00001 0.00000 -0.00016 -0.00016 2.01425 A8 2.13438 0.00000 0.00000 0.00008 0.00008 2.13446 A9 2.13438 0.00000 0.00000 0.00008 0.00008 2.13446 A10 1.95459 -0.00000 0.00000 -0.00012 -0.00012 1.95447 A11 1.87180 -0.00000 0.00000 -0.00002 -0.00002 1.87179 A12 1.90031 -0.00000 0.00000 -0.00001 -0.00001 1.90029 A13 1.89894 0.00001 0.00000 0.00011 0.00011 1.89905 A14 1.95564 0.00000 0.00000 0.00003 0.00003 1.95568 A15 1.87919 -0.00000 0.00000 0.00001 0.00001 1.87919 A16 1.94703 0.00001 0.00000 0.00004 0.00004 1.94707 A17 1.90431 -0.00000 0.00000 0.00000 0.00000 1.90431 A18 1.90759 -0.00000 0.00000 0.00002 0.00002 1.90760 A19 1.90818 -0.00000 0.00000 -0.00001 -0.00001 1.90817 A20 1.93261 -0.00000 0.00000 0.00001 0.00001 1.93262 A21 1.86199 -0.00000 0.00000 -0.00005 -0.00005 1.86194 A22 1.93965 0.00000 0.00000 -0.00002 -0.00002 1.93964 A23 1.91097 -0.00000 0.00000 0.00000 0.00000 1.91097 A24 1.91889 -0.00000 0.00000 -0.00000 -0.00000 1.91889 A25 1.91097 -0.00000 0.00000 0.00000 0.00000 1.91097 A26 1.91889 -0.00000 0.00000 -0.00000 -0.00000 1.91889 A27 1.86287 0.00000 0.00000 0.00001 0.00001 1.86288 A28 1.94703 0.00001 0.00000 0.00004 0.00004 1.94707 A29 1.90759 -0.00000 0.00000 0.00002 0.00002 1.90760 A30 1.90431 -0.00000 0.00000 0.00000 0.00000 1.90431 A31 1.93261 -0.00000 0.00000 0.00001 0.00001 1.93262 A32 1.90818 -0.00000 0.00000 -0.00001 -0.00001 1.90817 A33 1.86199 -0.00000 0.00000 -0.00005 -0.00005 1.86194 D1 -0.84483 -0.00000 0.00000 -0.00044 -0.00044 -0.84527 D2 2.30337 -0.00000 0.00000 -0.00051 -0.00051 2.30286 D3 1.23725 0.00000 0.00000 -0.00038 -0.00038 1.23687 D4 -1.89774 0.00000 0.00000 -0.00045 -0.00045 -1.89819 D5 -3.01726 -0.00000 0.00000 -0.00039 -0.00039 -3.01765 D6 0.13094 -0.00000 0.00000 -0.00046 -0.00046 0.13048 D7 0.90170 0.00000 0.00000 0.00021 0.00021 0.90191 D8 3.04479 0.00000 0.00000 0.00026 0.00026 3.04505 D9 -1.20840 0.00000 0.00000 0.00020 0.00020 -1.20820 D10 -1.16434 0.00000 0.00000 0.00023 0.00023 -1.16411 D11 0.97875 0.00000 0.00000 0.00028 0.00028 0.97903 D12 3.00874 0.00000 0.00000 0.00022 0.00022 3.00897 D13 3.04302 -0.00000 0.00000 0.00013 0.00013 3.04315 D14 -1.09707 0.00000 0.00000 0.00017 0.00017 -1.09690 D15 0.93292 -0.00000 0.00000 0.00012 0.00012 0.93304 D16 0.84483 0.00000 0.00000 0.00044 0.00044 0.84527 D17 -1.23725 -0.00000 0.00000 0.00038 0.00038 -1.23687 D18 3.01726 0.00000 0.00000 0.00039 0.00039 3.01765 D19 -2.30337 0.00000 0.00000 0.00051 0.00051 -2.30286 D20 1.89774 -0.00000 0.00000 0.00045 0.00045 1.89819 D21 -0.13094 0.00000 0.00000 0.00046 0.00046 -0.13048 D22 -0.90170 -0.00000 0.00000 -0.00021 -0.00021 -0.90191 D23 1.20840 -0.00000 0.00000 -0.00020 -0.00020 1.20820 D24 -3.04479 -0.00000 0.00000 -0.00026 -0.00026 -3.04505 D25 1.16434 -0.00000 0.00000 -0.00023 -0.00023 1.16411 D26 -3.00874 -0.00000 0.00000 -0.00022 -0.00022 -3.00897 D27 -0.97875 -0.00000 0.00000 -0.00028 -0.00028 -0.97903 D28 -3.04302 0.00000 0.00000 -0.00013 -0.00013 -3.04315 D29 -0.93292 0.00000 0.00000 -0.00012 -0.00012 -0.93304 D30 1.09707 -0.00000 0.00000 -0.00017 -0.00017 1.09690 D31 0.98504 -0.00000 0.00000 -0.00005 -0.00005 0.98499 D32 -1.12824 0.00000 0.00000 -0.00005 -0.00005 -1.12829 D33 3.11362 0.00000 0.00000 -0.00007 -0.00007 3.11355 D34 -1.12280 -0.00000 0.00000 -0.00007 -0.00007 -1.12287 D35 3.04710 -0.00000 0.00000 -0.00007 -0.00007 3.04704 D36 1.00578 -0.00000 0.00000 -0.00008 -0.00008 1.00569 D37 3.11376 0.00000 0.00000 -0.00000 -0.00000 3.11376 D38 1.00048 0.00000 0.00000 0.00000 0.00000 1.00048 D39 -1.04085 0.00000 0.00000 -0.00002 -0.00002 -1.04087 D40 -0.98504 0.00000 0.00000 0.00005 0.00005 -0.98499 D41 -3.11376 -0.00000 0.00000 0.00000 0.00000 -3.11376 D42 1.12280 0.00000 0.00000 0.00007 0.00007 1.12287 D43 1.12824 -0.00000 0.00000 0.00005 0.00005 1.12829 D44 -1.00048 -0.00000 0.00000 -0.00000 -0.00000 -1.00048 D45 -3.04710 0.00000 0.00000 0.00007 0.00007 -3.04704 D46 -3.11362 -0.00000 0.00000 0.00007 0.00007 -3.11355 D47 1.04085 -0.00000 0.00000 0.00002 0.00002 1.04087 D48 -1.00578 0.00000 0.00000 0.00008 0.00008 -1.00569 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001334 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-1.654574D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5201 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5445 -DE/DX = 0.0 ! ! R3 R(1,16) 1.1007 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5201 -DE/DX = 0.0 ! ! R6 R(2,15) 1.2224 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5445 -DE/DX = 0.0 ! ! R8 R(3,13) 1.1007 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0943 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5349 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0986 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0961 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5349 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0996 -DE/DX = 0.0 ! ! R15 R(5,10) 1.0967 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0961 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0986 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.99 -DE/DX = 0.0 ! ! A2 A(2,1,16) 107.2464 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8795 -DE/DX = 0.0 ! ! A4 A(6,1,16) 108.8011 -DE/DX = 0.0 ! ! A5 A(6,1,17) 112.0501 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.6694 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.4171 -DE/DX = 0.0 ! ! A8 A(1,2,15) 122.2909 -DE/DX = 0.0 ! ! A9 A(3,2,15) 122.2909 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.99 -DE/DX = 0.0 ! ! A11 A(2,3,13) 107.2464 -DE/DX = 0.0 ! ! A12 A(2,3,14) 108.8795 -DE/DX = 0.0 ! ! A13 A(4,3,13) 108.8011 -DE/DX = 0.0 ! ! A14 A(4,3,14) 112.0501 -DE/DX = 0.0 ! ! A15 A(13,3,14) 107.6694 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.5568 -DE/DX = 0.0 ! ! A17 A(3,4,11) 109.1089 -DE/DX = 0.0 ! ! A18 A(3,4,12) 109.2966 -DE/DX = 0.0 ! ! A19 A(5,4,11) 109.3306 -DE/DX = 0.0 ! ! A20 A(5,4,12) 110.7304 -DE/DX = 0.0 ! ! A21 A(11,4,12) 106.6842 -DE/DX = 0.0 ! ! A22 A(4,5,6) 111.134 -DE/DX = 0.0 ! ! A23 A(4,5,9) 109.4905 -DE/DX = 0.0 ! ! A24 A(4,5,10) 109.9443 -DE/DX = 0.0 ! ! A25 A(6,5,9) 109.4905 -DE/DX = 0.0 ! ! A26 A(6,5,10) 109.9443 -DE/DX = 0.0 ! ! A27 A(9,5,10) 106.7345 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.5568 -DE/DX = 0.0 ! ! A29 A(1,6,7) 109.2966 -DE/DX = 0.0 ! ! A30 A(1,6,8) 109.1089 -DE/DX = 0.0 ! ! A31 A(5,6,7) 110.7304 -DE/DX = 0.0 ! ! A32 A(5,6,8) 109.3306 -DE/DX = 0.0 ! ! A33 A(7,6,8) 106.6842 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -48.4049 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 131.9732 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 70.8894 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) -108.7325 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -172.876 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) 7.5021 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 51.6635 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 174.4538 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -69.2362 -DE/DX = 0.0 ! ! D10 D(16,1,6,5) -66.7119 -DE/DX = 0.0 ! ! D11 D(16,1,6,7) 56.0784 -DE/DX = 0.0 ! ! D12 D(16,1,6,8) 172.3884 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) 174.3521 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) -62.8576 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 53.4524 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 48.4049 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -70.8894 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 172.876 -DE/DX = 0.0 ! ! D19 D(15,2,3,4) -131.9732 -DE/DX = 0.0 ! ! D20 D(15,2,3,13) 108.7325 -DE/DX = 0.0 ! ! D21 D(15,2,3,14) -7.5021 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -51.6635 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 69.2362 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) -174.4538 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 66.7119 -DE/DX = 0.0 ! ! D26 D(13,3,4,11) -172.3884 -DE/DX = 0.0 ! ! D27 D(13,3,4,12) -56.0784 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -174.3521 -DE/DX = 0.0 ! ! D29 D(14,3,4,11) -53.4524 -DE/DX = 0.0 ! ! D30 D(14,3,4,12) 62.8576 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 56.4387 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -64.6435 -DE/DX = 0.0 ! ! D33 D(3,4,5,10) 178.3971 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -64.3316 -DE/DX = 0.0 ! ! D35 D(11,4,5,9) 174.5862 -DE/DX = 0.0 ! ! D36 D(11,4,5,10) 57.6268 -DE/DX = 0.0 ! ! D37 D(12,4,5,6) 178.4053 -DE/DX = 0.0 ! ! D38 D(12,4,5,9) 57.3232 -DE/DX = 0.0 ! ! D39 D(12,4,5,10) -59.6362 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -56.4387 -DE/DX = 0.0 ! ! D41 D(4,5,6,7) -178.4053 -DE/DX = 0.0 ! ! D42 D(4,5,6,8) 64.3316 -DE/DX = 0.0 ! ! D43 D(9,5,6,1) 64.6435 -DE/DX = 0.0 ! ! D44 D(9,5,6,7) -57.3232 -DE/DX = 0.0 ! ! D45 D(9,5,6,8) -174.5862 -DE/DX = 0.0 ! ! D46 D(10,5,6,1) -178.3971 -DE/DX = 0.0 ! ! D47 D(10,5,6,7) 59.6362 -DE/DX = 0.0 ! ! D48 D(10,5,6,8) -57.6268 -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 0.153646D+01 0.390529D+01 0.130266D+02 x 0.130021D+01 0.330480D+01 0.110236D+02 y 0.807910D-01 0.205350D+00 0.684975D+00 z -0.814637D+00 -0.207060D+01 -0.690678D+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 0.787681D+02 0.116722D+02 0.129871D+02 aniso 0.160540D+02 0.237896D+01 0.264695D+01 xx 0.850480D+02 0.126028D+02 0.140225D+02 yx 0.233350D+01 0.345789D+00 0.384742D+00 yy 0.695649D+02 0.103084D+02 0.114697D+02 zx -0.346219D+01 -0.513044D+00 -0.570838D+00 zy -0.146204D+01 -0.216652D+00 -0.241057D+00 zz 0.816913D+02 0.121054D+02 0.134691D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00314398 -0.00261442 -0.00890717 6 2.42865604 -0.13327578 -1.54232667 6 4.85766104 -0.14403638 -0.00890717 6 4.76522769 -2.08237207 2.17117812 6 2.38149332 -1.75220559 3.79043359 6 -0.01741898 -1.94304385 2.17117812 1 -1.70936144 -1.65251065 3.33018595 1 -0.16017231 -3.85597552 1.37708296 1 2.43540061 0.09824152 4.73445342 1 2.33975643 -3.18488563 5.28748868 1 4.79637825 -4.00036992 1.37708296 1 6.47121406 -1.89082746 3.33018595 1 5.08706621 1.75996776 0.79626592 1 6.45129294 -0.48322539 -1.28221732 8 2.42640219 -0.21064244 -3.85094101 1 -0.11503118 1.91151543 0.79626592 1 -1.60753103 -0.24845545 -1.28221732 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.153646D+01 0.390529D+01 0.130266D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.153646D+01 0.390529D+01 0.130266D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.787681D+02 0.116722D+02 0.129871D+02 aniso 0.160540D+02 0.237896D+01 0.264695D+01 xx 0.795135D+02 0.117827D+02 0.131100D+02 yx -0.296826D+00 -0.439851D-01 -0.489401D-01 yy 0.693331D+02 0.102741D+02 0.114315D+02 zx -0.527512D-01 -0.781692D-02 -0.869750D-02 zy -0.181076D+01 -0.268327D+00 -0.298554D+00 zz 0.874576D+02 0.129599D+02 0.144198D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C6H10O1\BESSELMAN\18-Jan-202 1\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C6H10O cyclohexanone in water\\0,1\C,-0.0031438282,0.0010847652,0 .0039797588\C,-0.008983706,-0.009889554,1.5240181161\C,1.3613647747,0. 0010847652,2.1818142496\C,2.2817778679,1.0870389137,1.5826854043\C,2.3 408875468,0.9943759784,0.0517209541\C,0.9374706089,1.0870389137,-0.562 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A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 10 minutes 48.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 54.7 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 18 20:37:48 2021.