Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608501/Gau-15511.inp" -scrdir="/scratch/webmo-5066/608501/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15512. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 2-Feb-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ 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=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 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; ------------------- 2,5-dimethyloxolane ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 H 9 B9 4 A8 3 D7 0 H 9 B10 4 A9 3 D8 0 H 4 B11 3 A10 2 D9 0 C 2 B12 1 A11 9 D10 0 H 13 B13 2 A12 1 D11 0 H 13 B14 2 A13 1 D12 0 H 13 B15 2 A14 1 D13 0 H 2 B16 1 A15 9 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.5342 B2 1.44205 B3 1.44205 B4 1.53995 B5 1.11472 B6 1.11442 B7 1.1142 B8 1.5342 B9 1.11583 B10 1.11579 B11 1.12532 B12 1.53995 B13 1.11472 B14 1.1142 B15 1.11442 B16 1.12532 B17 1.11583 B18 1.11579 A1 107.29205 A2 95.59354 A3 109.76115 A4 111.2352 A5 110.85889 A6 111.16039 A7 107.29205 A8 111.83474 A9 111.2523 A10 110.63438 A11 111.26049 A12 111.2352 A13 111.16039 A14 110.85889 A15 110.00869 A16 111.83474 A17 111.2523 D1 -49.14114 D2 170.16393 D3 63.23028 D4 -176.96507 D5 -56.70711 D6 49.14114 D7 -152.30919 D8 85.88474 D9 -70.869 D10 151.30291 D11 178.1698 D12 -61.8928 D13 58.36516 D14 -89.17756 D15 152.30919 D16 -85.88474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5342 estimate D2E/DX2 ! ! R2 R(1,9) 1.5246 estimate D2E/DX2 ! ! R3 R(1,18) 1.1158 estimate D2E/DX2 ! ! R4 R(1,19) 1.1158 estimate D2E/DX2 ! ! R5 R(2,3) 1.4421 estimate D2E/DX2 ! ! R6 R(2,13) 1.54 estimate D2E/DX2 ! ! R7 R(2,17) 1.1253 estimate D2E/DX2 ! ! R8 R(3,4) 1.4421 estimate D2E/DX2 ! ! R9 R(4,5) 1.54 estimate D2E/DX2 ! ! R10 R(4,9) 1.5342 estimate D2E/DX2 ! ! R11 R(4,12) 1.1253 estimate D2E/DX2 ! ! R12 R(5,6) 1.1147 estimate D2E/DX2 ! ! R13 R(5,7) 1.1144 estimate D2E/DX2 ! ! R14 R(5,8) 1.1142 estimate D2E/DX2 ! ! R15 R(9,10) 1.1158 estimate D2E/DX2 ! ! R16 R(9,11) 1.1158 estimate D2E/DX2 ! ! R17 R(13,14) 1.1147 estimate D2E/DX2 ! ! R18 R(13,15) 1.1142 estimate D2E/DX2 ! ! R19 R(13,16) 1.1144 estimate D2E/DX2 ! ! A1 A(2,1,9) 101.5028 estimate D2E/DX2 ! ! A2 A(2,1,18) 111.8347 estimate D2E/DX2 ! ! A3 A(2,1,19) 111.2523 estimate D2E/DX2 ! ! A4 A(9,1,18) 113.2902 estimate D2E/DX2 ! ! A5 A(9,1,19) 110.119 estimate D2E/DX2 ! ! A6 A(18,1,19) 108.7324 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.292 estimate D2E/DX2 ! ! A8 A(1,2,13) 111.2605 estimate D2E/DX2 ! ! A9 A(1,2,17) 110.0087 estimate D2E/DX2 ! ! A10 A(3,2,13) 109.7611 estimate D2E/DX2 ! ! A11 A(3,2,17) 110.6344 estimate D2E/DX2 ! ! A12 A(13,2,17) 107.9026 estimate D2E/DX2 ! ! A13 A(2,3,4) 95.5935 estimate D2E/DX2 ! ! A14 A(3,4,5) 109.7611 estimate D2E/DX2 ! ! A15 A(3,4,9) 107.292 estimate D2E/DX2 ! ! A16 A(3,4,12) 110.6344 estimate D2E/DX2 ! ! A17 A(5,4,9) 111.2605 estimate D2E/DX2 ! ! A18 A(5,4,12) 107.9026 estimate D2E/DX2 ! ! A19 A(9,4,12) 110.0087 estimate D2E/DX2 ! ! A20 A(4,5,6) 111.2352 estimate D2E/DX2 ! ! A21 A(4,5,7) 110.8589 estimate D2E/DX2 ! ! A22 A(4,5,8) 111.1604 estimate D2E/DX2 ! ! A23 A(6,5,7) 107.6959 estimate D2E/DX2 ! ! A24 A(6,5,8) 107.6414 estimate D2E/DX2 ! ! A25 A(7,5,8) 108.0946 estimate D2E/DX2 ! ! A26 A(1,9,4) 101.5028 estimate D2E/DX2 ! ! A27 A(1,9,10) 113.2902 estimate D2E/DX2 ! ! A28 A(1,9,11) 110.119 estimate D2E/DX2 ! ! A29 A(4,9,10) 111.8347 estimate D2E/DX2 ! ! A30 A(4,9,11) 111.2523 estimate D2E/DX2 ! ! A31 A(10,9,11) 108.7324 estimate D2E/DX2 ! ! A32 A(2,13,14) 111.2352 estimate D2E/DX2 ! ! A33 A(2,13,15) 111.1604 estimate D2E/DX2 ! ! A34 A(2,13,16) 110.8589 estimate D2E/DX2 ! ! A35 A(14,13,15) 107.6414 estimate D2E/DX2 ! ! A36 A(14,13,16) 107.6959 estimate D2E/DX2 ! ! A37 A(15,13,16) 108.0946 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 31.2306 estimate D2E/DX2 ! ! D2 D(9,1,2,13) 151.3029 estimate D2E/DX2 ! ! D3 D(9,1,2,17) -89.1776 estimate D2E/DX2 ! ! D4 D(18,1,2,3) 152.3092 estimate D2E/DX2 ! ! D5 D(18,1,2,13) -87.6185 estimate D2E/DX2 ! ! D6 D(18,1,2,17) 31.9011 estimate D2E/DX2 ! ! D7 D(19,1,2,3) -85.8847 estimate D2E/DX2 ! ! D8 D(19,1,2,13) 34.1876 estimate D2E/DX2 ! ! D9 D(19,1,2,17) 153.7071 estimate D2E/DX2 ! ! D10 D(2,1,9,4) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,9,10) 120.0547 estimate D2E/DX2 ! ! D12 D(2,1,9,11) -117.9364 estimate D2E/DX2 ! ! D13 D(18,1,9,4) -120.0547 estimate D2E/DX2 ! ! D14 D(18,1,9,10) 0.0 estimate D2E/DX2 ! ! D15 D(18,1,9,11) 122.0089 estimate D2E/DX2 ! ! D16 D(19,1,9,4) 117.9364 estimate D2E/DX2 ! ! D17 D(19,1,9,10) -122.0089 estimate D2E/DX2 ! ! D18 D(19,1,9,11) 0.0 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -49.1411 estimate D2E/DX2 ! ! D20 D(13,2,3,4) -170.1639 estimate D2E/DX2 ! ! D21 D(17,2,3,4) 70.869 estimate D2E/DX2 ! ! D22 D(1,2,13,14) 178.1698 estimate D2E/DX2 ! ! D23 D(1,2,13,15) -61.8928 estimate D2E/DX2 ! ! D24 D(1,2,13,16) 58.3652 estimate D2E/DX2 ! ! D25 D(3,2,13,14) -63.2303 estimate D2E/DX2 ! ! D26 D(3,2,13,15) 56.7071 estimate D2E/DX2 ! ! D27 D(3,2,13,16) 176.9651 estimate D2E/DX2 ! ! D28 D(17,2,13,14) 57.4044 estimate D2E/DX2 ! ! D29 D(17,2,13,15) 177.3418 estimate D2E/DX2 ! ! D30 D(17,2,13,16) -62.4002 estimate D2E/DX2 ! ! D31 D(2,3,4,5) 170.1639 estimate D2E/DX2 ! ! D32 D(2,3,4,9) 49.1411 estimate D2E/DX2 ! ! D33 D(2,3,4,12) -70.869 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 63.2303 estimate D2E/DX2 ! ! D35 D(3,4,5,7) -176.9651 estimate D2E/DX2 ! ! D36 D(3,4,5,8) -56.7071 estimate D2E/DX2 ! ! D37 D(9,4,5,6) -178.1698 estimate D2E/DX2 ! ! D38 D(9,4,5,7) -58.3652 estimate D2E/DX2 ! ! D39 D(9,4,5,8) 61.8928 estimate D2E/DX2 ! ! D40 D(12,4,5,6) -57.4044 estimate D2E/DX2 ! ! D41 D(12,4,5,7) 62.4002 estimate D2E/DX2 ! ! D42 D(12,4,5,8) -177.3418 estimate D2E/DX2 ! ! D43 D(3,4,9,1) -31.2306 estimate D2E/DX2 ! ! D44 D(3,4,9,10) -152.3092 estimate D2E/DX2 ! ! D45 D(3,4,9,11) 85.8847 estimate D2E/DX2 ! ! D46 D(5,4,9,1) -151.3029 estimate D2E/DX2 ! ! D47 D(5,4,9,10) 87.6185 estimate D2E/DX2 ! ! D48 D(5,4,9,11) -34.1876 estimate D2E/DX2 ! ! D49 D(12,4,9,1) 89.1776 estimate D2E/DX2 ! ! D50 D(12,4,9,10) -31.9011 estimate D2E/DX2 ! ! D51 D(12,4,9,11) -153.7071 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= 114 maximum allowed number of steps= 114. 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 1.534200 3 8 0 1.376874 0.000000 1.962839 4 6 0 1.790159 -1.085464 1.108160 5 6 0 3.324896 -1.210141 1.130158 6 1 0 3.694421 -1.468412 2.149637 7 1 0 3.668153 -2.008925 0.432992 8 1 0 3.810469 -0.254195 0.827120 9 6 0 1.277451 -0.774584 -0.304021 10 1 0 1.099650 -1.704221 -0.894993 11 1 0 1.995260 -0.127350 -0.861539 12 1 0 1.358702 -2.060316 1.468510 13 6 0 -0.719141 1.241964 2.092600 14 1 0 -0.747708 1.225077 3.206821 15 1 0 -0.202751 2.179225 1.782227 16 1 0 -1.770981 1.289099 1.727453 17 1 0 -0.535207 -0.911942 1.919243 18 1 0 -0.917155 -0.481329 -0.415013 19 1 0 0.074627 1.037227 -0.404446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534200 0.000000 3 O 2.397607 1.442052 0.000000 4 C 2.368738 2.136448 1.442052 0.000000 5 C 3.714382 3.561268 2.439793 1.539951 0.000000 6 H 4.519504 4.022902 2.749936 2.203982 1.114715 7 H 4.204594 4.324788 3.409717 2.198976 1.114415 8 H 3.907482 3.883845 2.697565 2.202645 1.114202 9 C 1.524562 2.368738 2.397607 1.534200 2.537442 10 H 2.216893 3.164582 3.338927 2.207325 3.049110 11 H 2.177046 3.120392 2.894085 2.199946 2.628160 12 H 2.871846 2.468864 2.118866 1.125319 2.168686 13 C 2.537442 1.539951 2.439793 3.561268 4.826319 14 H 3.513343 2.203982 2.749936 4.022902 5.179664 15 H 2.822492 2.202645 2.697565 3.883845 4.935311 16 H 2.789667 2.198976 3.409717 4.324788 5.707094 17 H 2.191250 1.125319 2.118866 2.468864 3.951199 18 H 1.115835 2.207325 3.338927 3.164582 4.573152 19 H 1.115790 2.199946 2.894085 3.120392 4.239095 6 7 8 9 10 6 H 0.000000 7 H 1.799921 0.000000 8 H 1.799123 1.804070 0.000000 9 C 3.513343 2.789667 2.822492 0.000000 10 H 4.007270 2.907507 3.523746 1.115835 0.000000 11 H 3.708473 2.831025 2.482466 1.115790 1.813769 12 H 2.503970 2.531502 3.112012 2.191250 2.404176 13 C 5.179664 5.707094 4.935311 3.714382 4.573152 14 H 5.301417 6.136181 5.350532 4.519504 5.368277 15 H 5.350532 5.860455 4.789540 3.907482 4.893354 16 H 6.136181 6.491284 5.860455 4.204594 4.906905 17 H 4.272294 4.591356 4.528826 2.871846 3.349685 18 H 5.368277 4.906905 4.893354 2.216893 2.406937 19 H 5.089644 4.784744 4.140174 2.177046 2.967633 11 12 13 14 15 11 H 0.000000 12 H 3.093653 0.000000 13 C 4.239095 3.951199 0.000000 14 H 5.089644 4.272294 1.114715 0.000000 15 H 4.140174 4.528826 1.114202 1.799123 0.000000 16 H 4.784744 4.591356 1.114415 1.799921 1.804070 17 H 3.840780 2.260269 2.168686 2.503970 3.112012 18 H 2.967633 3.349685 3.049110 4.007270 3.523746 19 H 2.292162 3.840780 2.628160 3.708473 2.482466 16 17 18 19 16 H 0.000000 17 H 2.531502 0.000000 18 H 2.907507 2.404176 0.000000 19 H 2.831025 3.093653 1.813769 0.000000 Stoichiometry C6H12O Framework group CS[SG(O),X(C6H12)] Deg. of freedom 26 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 1.026303 0.774330 0.762281 2 6 0 -0.354940 0.180751 1.068224 3 8 0 -0.674689 -0.733674 0.000000 4 6 0 -0.354940 0.180751 -1.068224 5 6 0 -0.354940 -0.569314 -2.413159 6 1 0 -1.366754 -0.972295 -2.650709 7 1 0 -0.056346 0.108723 -3.245642 8 1 0 0.354765 -1.428050 -2.394770 9 6 0 1.026303 0.774330 -0.762281 10 1 0 1.147647 1.792032 -1.203469 11 1 0 1.842724 0.117716 -1.146081 12 1 0 -1.121822 1.001971 -1.130135 13 6 0 -0.354940 -0.569314 2.413159 14 1 0 -1.366754 -0.972295 2.650709 15 1 0 0.354765 -1.428050 2.394770 16 1 0 -0.056346 0.108723 3.245642 17 1 0 -1.121822 1.001971 1.130135 18 1 0 1.147647 1.792032 1.203469 19 1 0 1.842724 0.117716 1.146081 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0158922 2.0050015 1.5740254 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 61 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 330.3537735006 Hartrees. NAtoms= 19 NActive= 19 NUniq= 10 SFac= 3.61D+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. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 2.17D-03 NBF= 68 61 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 68 61 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=52760825. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -311.075936151 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14658 -10.23274 -10.23273 -10.18307 -10.18286 Alpha occ. eigenvalues -- -10.17695 -10.17694 -1.03220 -0.78502 -0.76662 Alpha occ. eigenvalues -- -0.70140 -0.62683 -0.58176 -0.56266 -0.48945 Alpha occ. eigenvalues -- -0.46638 -0.45251 -0.42188 -0.40663 -0.39328 Alpha occ. eigenvalues -- -0.37713 -0.36469 -0.34710 -0.34286 -0.31707 Alpha occ. eigenvalues -- -0.31564 -0.31512 -0.25914 Alpha virt. eigenvalues -- 0.07885 0.09970 0.10732 0.13527 0.14169 Alpha virt. eigenvalues -- 0.14402 0.15881 0.16781 0.17143 0.17616 Alpha virt. eigenvalues -- 0.19066 0.19915 0.20403 0.22941 0.23191 Alpha virt. eigenvalues -- 0.23607 0.27335 0.29161 0.34413 0.51109 Alpha virt. eigenvalues -- 0.52713 0.55155 0.55716 0.57054 0.57926 Alpha virt. eigenvalues -- 0.59941 0.60159 0.61185 0.63696 0.66796 Alpha virt. eigenvalues -- 0.69365 0.70363 0.74660 0.78583 0.79383 Alpha virt. eigenvalues -- 0.80800 0.83520 0.84756 0.87753 0.88196 Alpha virt. eigenvalues -- 0.88258 0.89678 0.90506 0.91103 0.91926 Alpha virt. eigenvalues -- 0.93115 0.93839 0.96666 0.96954 1.06259 Alpha virt. eigenvalues -- 1.09946 1.13465 1.27351 1.30871 1.35196 Alpha virt. eigenvalues -- 1.37786 1.41143 1.41353 1.46473 1.62395 Alpha virt. eigenvalues -- 1.71844 1.74141 1.74277 1.76117 1.82353 Alpha virt. eigenvalues -- 1.85166 1.87909 1.89803 1.95670 1.96110 Alpha virt. eigenvalues -- 1.98302 2.01412 2.03180 2.11285 2.11553 Alpha virt. eigenvalues -- 2.13460 2.13730 2.18207 2.20502 2.22926 Alpha virt. eigenvalues -- 2.27878 2.30618 2.31623 2.43451 2.49486 Alpha virt. eigenvalues -- 2.49718 2.50241 2.57667 2.61100 2.70258 Alpha virt. eigenvalues -- 2.71747 2.80505 2.82517 3.02508 3.94083 Alpha virt. eigenvalues -- 4.17231 4.20167 4.25399 4.36600 4.54619 Alpha virt. eigenvalues -- 4.69307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162403 0.368049 -0.053121 -0.082499 0.006051 -0.000228 2 C 0.368049 4.752932 0.236102 -0.043760 0.007310 -0.000092 3 O -0.053121 0.236102 8.268579 0.236102 -0.041277 0.000357 4 C -0.082499 -0.043760 0.236102 4.752932 0.370524 -0.024718 5 C 0.006051 0.007310 -0.041277 0.370524 5.133236 0.363679 6 H -0.000228 -0.000092 0.000357 -0.024718 0.363679 0.572166 7 H 0.000172 -0.000259 0.002639 -0.025012 0.357540 -0.029755 8 H -0.000115 0.000168 0.000780 -0.027343 0.365970 -0.029844 9 C 0.349966 -0.082499 -0.053121 0.368049 -0.043770 0.005389 10 H -0.027152 0.004045 0.002777 -0.021653 0.001699 -0.000208 11 H -0.033038 0.002741 0.001797 -0.034046 -0.008554 0.000147 12 H -0.005128 -0.007552 -0.042275 0.363886 -0.050260 -0.004678 13 C -0.043770 0.370524 -0.041277 0.007310 -0.000432 0.000006 14 H 0.005389 -0.024718 0.000357 -0.000092 0.000006 0.000001 15 H -0.008948 -0.027343 0.000780 0.000168 0.000004 0.000000 16 H -0.003013 -0.025012 0.002639 -0.000259 0.000004 0.000000 17 H -0.066655 0.363886 -0.042275 -0.007552 0.000137 -0.000039 18 H 0.348002 -0.021653 0.002777 0.004045 -0.000160 0.000004 19 H 0.367172 -0.034046 0.001797 0.002741 -0.000137 0.000004 7 8 9 10 11 12 1 C 0.000172 -0.000115 0.349966 -0.027152 -0.033038 -0.005128 2 C -0.000259 0.000168 -0.082499 0.004045 0.002741 -0.007552 3 O 0.002639 0.000780 -0.053121 0.002777 0.001797 -0.042275 4 C -0.025012 -0.027343 0.368049 -0.021653 -0.034046 0.363886 5 C 0.357540 0.365970 -0.043770 0.001699 -0.008554 -0.050260 6 H -0.029755 -0.029844 0.005389 -0.000208 0.000147 -0.004678 7 H 0.585528 -0.027847 -0.003013 0.000775 0.000164 0.000815 8 H -0.027847 0.566281 -0.008948 0.000078 0.006414 0.005469 9 C -0.003013 -0.008948 5.162403 0.348002 0.367172 -0.066655 10 H 0.000775 0.000078 0.348002 0.594664 -0.032358 -0.002433 11 H 0.000164 0.006414 0.367172 -0.032358 0.589801 0.005623 12 H 0.000815 0.005469 -0.066655 -0.002433 0.005623 0.674292 13 C 0.000004 0.000004 0.006051 -0.000160 -0.000137 0.000137 14 H 0.000000 0.000000 -0.000228 0.000004 0.000004 -0.000039 15 H 0.000000 -0.000001 -0.000115 0.000002 -0.000006 0.000028 16 H -0.000000 0.000000 0.000172 -0.000005 0.000001 0.000023 17 H 0.000023 0.000028 -0.005128 0.000828 -0.000015 0.013459 18 H -0.000005 0.000002 -0.027152 -0.007897 0.004024 0.000828 19 H 0.000001 -0.000006 -0.033038 0.004024 -0.011343 -0.000015 13 14 15 16 17 18 1 C -0.043770 0.005389 -0.008948 -0.003013 -0.066655 0.348002 2 C 0.370524 -0.024718 -0.027343 -0.025012 0.363886 -0.021653 3 O -0.041277 0.000357 0.000780 0.002639 -0.042275 0.002777 4 C 0.007310 -0.000092 0.000168 -0.000259 -0.007552 0.004045 5 C -0.000432 0.000006 0.000004 0.000004 0.000137 -0.000160 6 H 0.000006 0.000001 0.000000 0.000000 -0.000039 0.000004 7 H 0.000004 0.000000 0.000000 -0.000000 0.000023 -0.000005 8 H 0.000004 0.000000 -0.000001 0.000000 0.000028 0.000002 9 C 0.006051 -0.000228 -0.000115 0.000172 -0.005128 -0.027152 10 H -0.000160 0.000004 0.000002 -0.000005 0.000828 -0.007897 11 H -0.000137 0.000004 -0.000006 0.000001 -0.000015 0.004024 12 H 0.000137 -0.000039 0.000028 0.000023 0.013459 0.000828 13 C 5.133236 0.363679 0.365970 0.357540 -0.050260 0.001699 14 H 0.363679 0.572166 -0.029844 -0.029755 -0.004678 -0.000208 15 H 0.365970 -0.029844 0.566281 -0.027847 0.005469 0.000078 16 H 0.357540 -0.029755 -0.027847 0.585528 0.000815 0.000775 17 H -0.050260 -0.004678 0.005469 0.000815 0.674292 -0.002433 18 H 0.001699 -0.000208 0.000078 0.000775 -0.002433 0.594664 19 H -0.008554 0.000147 0.006414 0.000164 0.005623 -0.032358 19 1 C 0.367172 2 C -0.034046 3 O 0.001797 4 C 0.002741 5 C -0.000137 6 H 0.000004 7 H 0.000001 8 H -0.000006 9 C -0.033038 10 H 0.004024 11 H -0.011343 12 H -0.000015 13 C -0.008554 14 H 0.000147 15 H 0.006414 16 H 0.000164 17 H 0.005623 18 H -0.032358 19 H 0.589801 Mulliken charges: 1 1 C -0.283536 2 C 0.161178 3 O -0.484137 4 C 0.161178 5 C -0.461571 6 H 0.147810 7 H 0.138231 8 H 0.148909 9 C -0.283536 10 H 0.134967 11 H 0.141609 12 H 0.114473 13 C -0.461571 14 H 0.147810 15 H 0.148909 16 H 0.138231 17 H 0.114473 18 H 0.134967 19 H 0.141609 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006961 2 C 0.275650 3 O -0.484137 4 C 0.275650 5 C -0.026621 9 C -0.006961 13 C -0.026621 Electronic spatial extent (au): = 851.7255 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7035 Y= 1.3820 Z= 0.0000 Tot= 1.5508 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.1316 YY= -45.3324 ZZ= -43.1469 XY= -1.3312 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5946 YY= -0.7954 ZZ= 1.3901 XY= -1.3312 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5666 YYY= -0.4277 ZZZ= -0.0000 XYY= 0.6536 XXY= -1.6510 XXZ= 0.0000 XZZ= -1.8065 YZZ= -0.3534 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -211.6566 YYYY= -183.8908 ZZZZ= -769.0482 XXXY= -47.8312 XXXZ= 0.0000 YYYX= -45.8702 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -66.3078 XXZZ= -160.9902 YYZZ= -155.6690 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -13.9668 N-N= 3.303537735006D+02 E-N=-1.382908751223D+03 KE= 3.078741821186D+02 Symmetry A' KE= 1.889082281249D+02 Symmetry A" KE= 1.189659539937D+02 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 -0.010287792 0.002914912 -0.010223938 2 6 -0.031839658 0.034385764 0.021321585 3 8 -0.023205191 -0.027552073 -0.027307679 4 6 0.049272179 -0.014796476 0.002017748 5 6 0.007526091 -0.002042803 0.007609011 6 1 -0.003838846 0.002794136 -0.010563341 7 1 -0.004612971 0.008077250 0.006891883 8 1 -0.006773395 -0.009310917 0.002480665 9 6 0.003223472 -0.005277656 -0.013439488 10 1 0.004349909 0.010710810 0.006396654 11 1 -0.005278034 -0.010643438 0.006587106 12 1 0.001621121 0.013717758 -0.002391162 13 6 -0.002238525 0.003877981 0.009932895 14 1 0.000400567 0.000223564 -0.011572280 15 1 -0.004360862 -0.010773758 0.001906506 16 1 0.011044986 -0.001416967 0.003165440 17 1 0.010225457 0.008500511 -0.004438911 18 1 0.009499021 0.007588640 0.005171215 19 1 -0.004727528 -0.010977238 0.006456091 ------------------------------------------------------------------- Cartesian Forces: Max 0.049272179 RMS 0.013208810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031492930 RMS 0.007316311 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00432 0.01102 0.02829 Eigenvalues --- 0.03631 0.04542 0.04572 0.04773 0.04868 Eigenvalues --- 0.05355 0.05407 0.05407 0.05435 0.05435 Eigenvalues --- 0.05781 0.06537 0.06552 0.07222 0.07468 Eigenvalues --- 0.07721 0.09856 0.14643 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16251 Eigenvalues --- 0.18435 0.20237 0.26818 0.28510 0.28523 Eigenvalues --- 0.28523 0.29182 0.31030 0.31030 0.31990 Eigenvalues --- 0.31990 0.31995 0.31995 0.32106 0.32106 Eigenvalues --- 0.32137 0.32137 0.32159 0.32159 0.35829 Eigenvalues --- 0.37543 RFO step: Lambda=-2.67178781D-02 EMin= 2.37476304D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06037119 RMS(Int)= 0.00260166 Iteration 2 RMS(Cart)= 0.00394156 RMS(Int)= 0.00091179 Iteration 3 RMS(Cart)= 0.00001464 RMS(Int)= 0.00091177 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091177 ClnCor: largest displacement from symmetrization is 9.22D-09 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89922 0.00324 0.00000 0.01061 0.01050 2.90972 R2 2.88100 0.02330 0.00000 0.07335 0.07288 2.95388 R3 2.10862 -0.01300 0.00000 -0.03752 -0.03752 2.07110 R4 2.10854 -0.01286 0.00000 -0.03710 -0.03710 2.07144 R5 2.72508 -0.00244 0.00000 -0.00689 -0.00652 2.71857 R6 2.91009 -0.00754 0.00000 -0.02418 -0.02418 2.88591 R7 2.12655 -0.01327 0.00000 -0.03938 -0.03938 2.08717 R8 2.72508 -0.00244 0.00000 -0.00689 -0.00652 2.71857 R9 2.91009 -0.00754 0.00000 -0.02418 -0.02418 2.88591 R10 2.89922 0.00324 0.00000 0.01061 0.01050 2.90972 R11 2.12655 -0.01327 0.00000 -0.03938 -0.03938 2.08717 R12 2.10651 -0.01158 0.00000 -0.03330 -0.03330 2.07321 R13 2.10594 -0.01152 0.00000 -0.03310 -0.03310 2.07284 R14 2.10554 -0.01162 0.00000 -0.03335 -0.03335 2.07219 R15 2.10862 -0.01300 0.00000 -0.03752 -0.03752 2.07110 R16 2.10854 -0.01286 0.00000 -0.03710 -0.03710 2.07144 R17 2.10651 -0.01158 0.00000 -0.03330 -0.03330 2.07321 R18 2.10554 -0.01162 0.00000 -0.03335 -0.03335 2.07219 R19 2.10594 -0.01152 0.00000 -0.03310 -0.03310 2.07284 A1 1.77156 0.00518 0.00000 0.03991 0.03784 1.80940 A2 1.95188 -0.00204 0.00000 -0.01007 -0.01042 1.94146 A3 1.94172 -0.00318 0.00000 -0.02991 -0.02964 1.91208 A4 1.97729 0.00394 0.00000 0.01892 0.01897 1.99625 A5 1.92194 -0.00372 0.00000 -0.00069 0.00077 1.92271 A6 1.89774 -0.00013 0.00000 -0.01601 -0.01682 1.88092 A7 1.87260 -0.01484 0.00000 -0.06529 -0.06750 1.80509 A8 1.94186 0.01346 0.00000 0.07566 0.07617 2.01804 A9 1.92001 -0.00109 0.00000 -0.01553 -0.01879 1.90122 A10 1.91569 0.00741 0.00000 0.02697 0.02838 1.94407 A11 1.93093 -0.00180 0.00000 -0.03665 -0.03802 1.89291 A12 1.88325 -0.00296 0.00000 0.01479 0.01459 1.89784 A13 1.66842 0.03149 0.00000 0.17185 0.17369 1.84211 A14 1.91569 0.00741 0.00000 0.02697 0.02838 1.94407 A15 1.87260 -0.01484 0.00000 -0.06529 -0.06750 1.80509 A16 1.93093 -0.00180 0.00000 -0.03665 -0.03802 1.89291 A17 1.94186 0.01346 0.00000 0.07566 0.07617 2.01804 A18 1.88325 -0.00296 0.00000 0.01479 0.01459 1.89784 A19 1.92001 -0.00109 0.00000 -0.01553 -0.01879 1.90122 A20 1.94142 0.00087 0.00000 0.00622 0.00624 1.94766 A21 1.93485 -0.00126 0.00000 -0.00722 -0.00727 1.92759 A22 1.94011 -0.00262 0.00000 -0.01510 -0.01514 1.92497 A23 1.87965 0.00059 0.00000 0.00521 0.00523 1.88488 A24 1.87870 0.00109 0.00000 0.00677 0.00680 1.88550 A25 1.88661 0.00151 0.00000 0.00509 0.00498 1.89159 A26 1.77156 0.00518 0.00000 0.03991 0.03784 1.80940 A27 1.97729 0.00394 0.00000 0.01892 0.01897 1.99625 A28 1.92194 -0.00372 0.00000 -0.00069 0.00077 1.92271 A29 1.95188 -0.00204 0.00000 -0.01007 -0.01042 1.94146 A30 1.94172 -0.00318 0.00000 -0.02991 -0.02964 1.91208 A31 1.89774 -0.00013 0.00000 -0.01601 -0.01682 1.88092 A32 1.94142 0.00087 0.00000 0.00622 0.00624 1.94766 A33 1.94011 -0.00262 0.00000 -0.01510 -0.01514 1.92497 A34 1.93485 -0.00126 0.00000 -0.00722 -0.00727 1.92759 A35 1.87870 0.00109 0.00000 0.00677 0.00680 1.88550 A36 1.87965 0.00059 0.00000 0.00521 0.00523 1.88488 A37 1.88661 0.00151 0.00000 0.00509 0.00498 1.89159 D1 0.54508 -0.01321 0.00000 -0.09720 -0.09527 0.44981 D2 2.64073 -0.00563 0.00000 -0.06110 -0.06119 2.57955 D3 -1.55644 -0.00143 0.00000 -0.00445 -0.00455 -1.56099 D4 2.65830 -0.00648 0.00000 -0.05616 -0.05503 2.60327 D5 -1.52923 0.00110 0.00000 -0.02005 -0.02095 -1.55018 D6 0.55678 0.00529 0.00000 0.03660 0.03569 0.59246 D7 -1.49897 -0.01036 0.00000 -0.10520 -0.10323 -1.60220 D8 0.59669 -0.00277 0.00000 -0.06910 -0.06915 0.52754 D9 2.68270 0.00142 0.00000 -0.01245 -0.01251 2.67018 D10 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D11 2.09535 0.00267 0.00000 0.02171 0.02172 2.11707 D12 -2.05838 0.00252 0.00000 0.01373 0.01379 -2.04459 D13 -2.09535 -0.00267 0.00000 -0.02171 -0.02172 -2.11707 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.12946 -0.00015 0.00000 -0.00798 -0.00793 2.12153 D16 2.05838 -0.00252 0.00000 -0.01373 -0.01379 2.04459 D17 -2.12946 0.00015 0.00000 0.00798 0.00793 -2.12153 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.85767 0.00634 0.00000 0.08518 0.08461 -0.77306 D20 -2.96992 -0.00525 0.00000 0.01758 0.01836 -2.95156 D21 1.23690 -0.00515 0.00000 0.00504 0.00677 1.24367 D22 3.10965 0.00362 0.00000 0.02285 0.02280 3.13245 D23 -1.08023 0.00383 0.00000 0.02545 0.02536 -1.05487 D24 1.01866 0.00314 0.00000 0.01697 0.01695 1.03561 D25 -1.10358 -0.00168 0.00000 0.00614 0.00657 -1.09701 D26 0.98973 -0.00147 0.00000 0.00874 0.00913 0.99885 D27 3.08862 -0.00216 0.00000 0.00026 0.00071 3.08934 D28 1.00190 -0.00131 0.00000 -0.01351 -0.01388 0.98802 D29 3.09520 -0.00110 0.00000 -0.01091 -0.01132 3.08388 D30 -1.08909 -0.00179 0.00000 -0.01939 -0.01973 -1.10882 D31 2.96992 0.00525 0.00000 -0.01758 -0.01836 2.95156 D32 0.85767 -0.00634 0.00000 -0.08518 -0.08461 0.77306 D33 -1.23690 0.00515 0.00000 -0.00504 -0.00677 -1.24367 D34 1.10358 0.00168 0.00000 -0.00614 -0.00657 1.09701 D35 -3.08862 0.00216 0.00000 -0.00026 -0.00071 -3.08934 D36 -0.98973 0.00147 0.00000 -0.00874 -0.00913 -0.99885 D37 -3.10965 -0.00362 0.00000 -0.02285 -0.02280 -3.13245 D38 -1.01866 -0.00314 0.00000 -0.01697 -0.01695 -1.03561 D39 1.08023 -0.00383 0.00000 -0.02545 -0.02536 1.05487 D40 -1.00190 0.00131 0.00000 0.01351 0.01388 -0.98802 D41 1.08909 0.00179 0.00000 0.01939 0.01973 1.10882 D42 -3.09520 0.00110 0.00000 0.01091 0.01132 -3.08388 D43 -0.54508 0.01321 0.00000 0.09720 0.09527 -0.44981 D44 -2.65830 0.00648 0.00000 0.05616 0.05503 -2.60327 D45 1.49897 0.01036 0.00000 0.10520 0.10323 1.60220 D46 -2.64073 0.00563 0.00000 0.06110 0.06119 -2.57955 D47 1.52923 -0.00110 0.00000 0.02005 0.02095 1.55018 D48 -0.59669 0.00277 0.00000 0.06910 0.06915 -0.52754 D49 1.55644 0.00143 0.00000 0.00445 0.00455 1.56099 D50 -0.55678 -0.00529 0.00000 -0.03660 -0.03569 -0.59246 D51 -2.68270 -0.00142 0.00000 0.01245 0.01251 -2.67018 Item Value Threshold Converged? Maximum Force 0.031493 0.000450 NO RMS Force 0.007316 0.000300 NO Maximum Displacement 0.173887 0.001800 NO RMS Displacement 0.059287 0.001200 NO Predicted change in Energy=-1.547550D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037969 -0.017970 -0.017061 2 6 0 -0.077979 0.028436 1.521477 3 8 0 1.306136 -0.090154 1.895300 4 6 0 1.841637 -1.135525 1.064627 5 6 0 3.364775 -1.195569 1.157628 6 1 0 3.697918 -1.438910 2.174199 7 1 0 3.760143 -1.961328 0.479038 8 1 0 3.801166 -0.228727 0.879751 9 6 0 1.271796 -0.812147 -0.328772 10 1 0 1.118613 -1.724412 -0.916550 11 1 0 1.977992 -0.176581 -0.875495 12 1 0 1.426991 -2.100545 1.406221 13 6 0 -0.713672 1.277402 2.128259 14 1 0 -0.715793 1.237348 3.224620 15 1 0 -0.159718 2.172958 1.822403 16 1 0 -1.752249 1.381116 1.790935 17 1 0 -0.617878 -0.860637 1.892880 18 1 0 -0.949215 -0.470583 -0.424427 19 1 0 0.035026 1.001538 -0.413088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539758 0.000000 3 O 2.338579 1.438603 0.000000 4 C 2.439651 2.290948 1.438603 0.000000 5 C 3.787519 3.671938 2.450326 1.527156 0.000000 6 H 4.558239 4.103236 2.759991 2.183797 1.097094 7 H 4.295162 4.447136 3.395474 2.169224 1.096899 8 H 3.948119 3.940267 2.697354 2.167075 1.096556 9 C 1.563127 2.439651 2.338579 1.539758 2.595565 10 H 2.249157 3.232380 3.257677 2.189661 3.102762 11 H 2.196853 3.164573 2.852397 2.168466 2.663662 12 H 2.917012 2.609747 2.072553 1.104482 2.153088 13 C 2.595565 1.527156 2.450326 3.671938 4.867385 14 H 3.541717 2.183797 2.759991 4.103236 5.180982 15 H 2.863323 2.167075 2.697354 3.940267 4.920462 16 H 2.857455 2.169224 3.395474 4.447136 5.764054 17 H 2.166623 1.104482 2.072553 2.609747 4.063779 18 H 1.095981 2.189661 3.257677 3.232380 4.651775 19 H 1.096158 2.168466 2.852397 3.164573 4.287384 6 7 8 9 10 6 H 0.000000 7 H 1.774926 0.000000 8 H 1.775048 1.778809 0.000000 9 C 3.541717 2.857455 2.863323 0.000000 10 H 4.035722 2.996912 3.558070 1.095981 0.000000 11 H 3.721862 2.862892 2.531318 1.096158 1.770875 12 H 2.486897 2.514488 3.068807 2.166623 2.373149 13 C 5.180982 5.764054 4.920462 3.787519 4.651775 14 H 5.267503 6.148476 5.296291 4.558239 5.411687 15 H 5.296291 5.853398 4.727080 3.948119 4.932087 16 H 6.148476 6.578714 5.853398 4.295162 5.021616 17 H 4.363443 4.730490 4.577519 2.917012 3.413855 18 H 5.411687 5.021616 4.932087 2.249157 2.467829 19 H 5.105548 4.842620 4.167588 2.196853 2.976313 11 12 13 14 15 11 H 0.000000 12 H 3.035041 0.000000 13 C 4.287384 4.063779 0.000000 14 H 5.105548 4.363443 1.097094 0.000000 15 H 4.167588 4.577519 1.096556 1.775048 0.000000 16 H 4.842620 4.730490 1.096899 1.774926 1.778809 17 H 3.856213 2.440430 2.153088 2.486897 3.068807 18 H 2.976313 3.413855 3.102762 4.035722 3.558070 19 H 2.318814 3.856213 2.663662 3.721862 2.531318 16 17 18 19 16 H 0.000000 17 H 2.514488 0.000000 18 H 2.996912 2.373149 0.000000 19 H 2.862892 3.035041 1.770875 0.000000 Stoichiometry C6H12O Framework group CS[SG(O),X(C6H12)] Deg. of freedom 26 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 0.991724 0.839267 0.781564 2 6 0 -0.346840 0.170934 1.145474 3 8 0 -0.631859 -0.651400 0.000000 4 6 0 -0.346840 0.170934 -1.145474 5 6 0 -0.346840 -0.649247 -2.433692 6 1 0 -1.332821 -1.086779 -2.633751 7 1 0 -0.075991 -0.018640 -3.289357 8 1 0 0.379719 -1.467553 -2.363540 9 6 0 0.991724 0.839267 -0.781564 10 1 0 1.074676 1.834089 -1.233915 11 1 0 1.820782 0.229790 -1.159407 12 1 0 -1.127192 0.948974 -1.220215 13 6 0 -0.346840 -0.649247 2.433692 14 1 0 -1.332821 -1.086779 2.633751 15 1 0 0.379719 -1.467553 2.363540 16 1 0 -0.075991 -0.018640 3.289357 17 1 0 -1.127192 0.948974 1.220215 18 1 0 1.074676 1.834089 1.233915 19 1 0 1.820782 0.229790 1.159407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9976156 1.9460194 1.5329139 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 61 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.9943417147 Hartrees. NAtoms= 19 NActive= 19 NUniq= 10 SFac= 3.61D+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. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 2.39D-03 NBF= 68 61 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 68 61 Initial guess from the checkpoint file: "/scratch/webmo-5066/608501/Gau-15512.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999788 -0.000000 -0.000000 -0.020572 Ang= -2.36 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") 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=52760825. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -311.088048979 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0098 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 0.002067374 -0.001970596 -0.003327218 2 6 0.003960991 -0.000894309 0.001015593 3 8 -0.000071199 -0.002224710 0.005368939 4 6 -0.002023074 0.002734134 0.002439743 5 6 -0.002714072 0.004297188 0.002311687 6 1 -0.001592781 0.000455009 -0.000944676 7 1 -0.001373117 0.000377089 0.000189922 8 1 -0.000197598 -0.000365045 -0.000272366 9 6 -0.003625374 0.001481207 -0.001972399 10 1 -0.001818334 0.001506100 -0.000699794 11 1 -0.000483384 -0.000673919 -0.000734453 12 1 -0.000497898 0.000008538 0.000415701 13 6 0.005528337 -0.000700604 0.000350073 14 1 0.000715513 -0.000944627 -0.001494028 15 1 -0.000321965 -0.000289635 -0.000242768 16 1 0.000939547 -0.001025197 -0.000360470 17 1 0.000347440 -0.000504033 0.000214519 18 1 0.001783454 -0.000677848 -0.001556984 19 1 -0.000623860 -0.000588741 -0.000701021 ------------------------------------------------------------------- Cartesian Forces: Max 0.005528337 RMS 0.001858817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007917480 RMS 0.002171541 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.21D-02 DEPred=-1.55D-02 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-01 DXNew= 5.0454D-01 1.2479D+00 Trust test= 7.83D-01 RLast= 4.16D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00422 0.01078 0.02875 Eigenvalues --- 0.03241 0.04077 0.04083 0.04514 0.04653 Eigenvalues --- 0.05253 0.05417 0.05417 0.05539 0.05541 Eigenvalues --- 0.05711 0.06886 0.07029 0.07480 0.07981 Eigenvalues --- 0.08430 0.10025 0.14638 0.15364 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16038 Eigenvalues --- 0.20575 0.22833 0.27106 0.27166 0.28523 Eigenvalues --- 0.28683 0.29911 0.31030 0.31306 0.31885 Eigenvalues --- 0.31990 0.31995 0.31998 0.32085 0.32106 Eigenvalues --- 0.32137 0.32137 0.32159 0.32346 0.36756 Eigenvalues --- 0.38827 RFO step: Lambda=-2.39752985D-03 EMin= 2.37467746D-03 Quartic linear search produced a step of -0.07451. Iteration 1 RMS(Cart)= 0.04414228 RMS(Int)= 0.00064667 Iteration 2 RMS(Cart)= 0.00130601 RMS(Int)= 0.00012750 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00012750 ClnCor: largest displacement from symmetrization is 1.27D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90972 0.00389 -0.00078 0.01360 0.01283 2.92255 R2 2.95388 -0.00792 -0.00543 -0.01514 -0.02051 2.93338 R3 2.07110 -0.00062 0.00280 -0.00636 -0.00357 2.06754 R4 2.07144 -0.00034 0.00276 -0.00549 -0.00272 2.06872 R5 2.71857 -0.00659 0.00049 -0.01628 -0.01584 2.70272 R6 2.88591 -0.00597 0.00180 -0.02212 -0.02032 2.86559 R7 2.08717 0.00031 0.00293 -0.00390 -0.00096 2.08620 R8 2.71857 -0.00659 0.00049 -0.01628 -0.01584 2.70272 R9 2.88591 -0.00597 0.00180 -0.02212 -0.02032 2.86559 R10 2.90972 0.00389 -0.00078 0.01360 0.01283 2.92255 R11 2.08717 0.00031 0.00293 -0.00390 -0.00096 2.08620 R12 2.07321 -0.00146 0.00248 -0.00823 -0.00574 2.06746 R13 2.07284 -0.00088 0.00247 -0.00653 -0.00407 2.06877 R14 2.07219 -0.00033 0.00248 -0.00501 -0.00253 2.06966 R15 2.07110 -0.00062 0.00280 -0.00636 -0.00357 2.06754 R16 2.07144 -0.00034 0.00276 -0.00549 -0.00272 2.06872 R17 2.07321 -0.00146 0.00248 -0.00823 -0.00574 2.06746 R18 2.07219 -0.00033 0.00248 -0.00501 -0.00253 2.06966 R19 2.07284 -0.00088 0.00247 -0.00653 -0.00407 2.06877 A1 1.80940 -0.00238 -0.00282 0.00030 -0.00255 1.80685 A2 1.94146 0.00212 0.00078 0.01275 0.01358 1.95505 A3 1.91208 0.00091 0.00221 0.00469 0.00691 1.91899 A4 1.99625 -0.00047 -0.00141 -0.01337 -0.01463 1.98162 A5 1.92271 0.00051 -0.00006 0.00189 0.00169 1.92440 A6 1.88092 -0.00062 0.00125 -0.00525 -0.00408 1.87684 A7 1.80509 0.00489 0.00503 0.01921 0.02421 1.82931 A8 2.01804 -0.00032 -0.00568 0.00811 0.00254 2.02058 A9 1.90122 -0.00116 0.00140 0.00122 0.00281 1.90403 A10 1.94407 -0.00524 -0.00211 -0.03439 -0.03644 1.90763 A11 1.89291 -0.00025 0.00283 -0.00877 -0.00597 1.88694 A12 1.89784 0.00210 -0.00109 0.01353 0.01226 1.91011 A13 1.84211 -0.00549 -0.01294 0.01151 -0.00226 1.83985 A14 1.94407 -0.00524 -0.00211 -0.03439 -0.03644 1.90763 A15 1.80509 0.00489 0.00503 0.01921 0.02421 1.82931 A16 1.89291 -0.00025 0.00283 -0.00877 -0.00597 1.88694 A17 2.01804 -0.00032 -0.00568 0.00811 0.00254 2.02058 A18 1.89784 0.00210 -0.00109 0.01353 0.01226 1.91011 A19 1.90122 -0.00116 0.00140 0.00122 0.00281 1.90403 A20 1.94766 -0.00146 -0.00047 -0.00753 -0.00802 1.93965 A21 1.92759 -0.00140 0.00054 -0.00964 -0.00912 1.91846 A22 1.92497 0.00045 0.00113 0.00144 0.00258 1.92755 A23 1.88488 0.00132 -0.00039 0.00662 0.00618 1.89106 A24 1.88550 0.00070 -0.00051 0.00630 0.00580 1.89130 A25 1.89159 0.00050 -0.00037 0.00353 0.00317 1.89476 A26 1.80940 -0.00238 -0.00282 0.00030 -0.00255 1.80685 A27 1.99625 -0.00047 -0.00141 -0.01337 -0.01463 1.98162 A28 1.92271 0.00051 -0.00006 0.00189 0.00169 1.92440 A29 1.94146 0.00212 0.00078 0.01275 0.01358 1.95505 A30 1.91208 0.00091 0.00221 0.00469 0.00691 1.91899 A31 1.88092 -0.00062 0.00125 -0.00525 -0.00408 1.87684 A32 1.94766 -0.00146 -0.00047 -0.00753 -0.00802 1.93965 A33 1.92497 0.00045 0.00113 0.00144 0.00258 1.92755 A34 1.92759 -0.00140 0.00054 -0.00964 -0.00912 1.91846 A35 1.88550 0.00070 -0.00051 0.00630 0.00580 1.89130 A36 1.88488 0.00132 -0.00039 0.00662 0.00618 1.89106 A37 1.89159 0.00050 -0.00037 0.00353 0.00317 1.89476 D1 0.44981 0.00140 0.00710 -0.02903 -0.02224 0.42757 D2 2.57955 -0.00185 0.00456 -0.05364 -0.04916 2.53039 D3 -1.56099 -0.00023 0.00034 -0.02900 -0.02876 -1.58976 D4 2.60327 0.00051 0.00410 -0.03797 -0.03408 2.56919 D5 -1.55018 -0.00274 0.00156 -0.06258 -0.06100 -1.61117 D6 0.59246 -0.00112 -0.00266 -0.03794 -0.04060 0.55186 D7 -1.60220 0.00165 0.00769 -0.03354 -0.02603 -1.62823 D8 0.52754 -0.00160 0.00515 -0.05815 -0.05295 0.47460 D9 2.67018 0.00002 0.00093 -0.03351 -0.03255 2.63763 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D11 2.11707 0.00074 -0.00162 0.00843 0.00683 2.12390 D12 -2.04459 -0.00002 -0.00103 -0.00648 -0.00743 -2.05202 D13 -2.11707 -0.00074 0.00162 -0.00843 -0.00683 -2.12390 D14 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D15 2.12153 -0.00076 0.00059 -0.01491 -0.01426 2.10727 D16 2.04459 0.00002 0.00103 0.00648 0.00743 2.05202 D17 -2.12153 0.00076 -0.00059 0.01491 0.01426 -2.10727 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.77306 0.00014 -0.00630 0.05135 0.04501 -0.72806 D20 -2.95156 0.00033 -0.00137 0.04852 0.04732 -2.90425 D21 1.24367 0.00108 -0.00050 0.05832 0.05744 1.30111 D22 3.13245 -0.00083 -0.00170 0.02559 0.02397 -3.12677 D23 -1.05487 -0.00060 -0.00189 0.02956 0.02773 -1.02714 D24 1.03561 -0.00059 -0.00126 0.02870 0.02749 1.06310 D25 -1.09701 0.00143 -0.00049 0.03067 0.03015 -1.06686 D26 0.99885 0.00166 -0.00068 0.03463 0.03391 1.03276 D27 3.08934 0.00167 -0.00005 0.03378 0.03367 3.12300 D28 0.98802 -0.00073 0.00103 0.00750 0.00853 0.99655 D29 3.08388 -0.00051 0.00084 0.01147 0.01229 3.09618 D30 -1.10882 -0.00049 0.00147 0.01062 0.01205 -1.09677 D31 2.95156 -0.00033 0.00137 -0.04852 -0.04732 2.90425 D32 0.77306 -0.00014 0.00630 -0.05135 -0.04501 0.72806 D33 -1.24367 -0.00108 0.00050 -0.05832 -0.05744 -1.30111 D34 1.09701 -0.00143 0.00049 -0.03067 -0.03015 1.06686 D35 -3.08934 -0.00167 0.00005 -0.03378 -0.03367 -3.12300 D36 -0.99885 -0.00166 0.00068 -0.03463 -0.03391 -1.03276 D37 -3.13245 0.00083 0.00170 -0.02559 -0.02397 3.12677 D38 -1.03561 0.00059 0.00126 -0.02870 -0.02749 -1.06310 D39 1.05487 0.00060 0.00189 -0.02956 -0.02773 1.02714 D40 -0.98802 0.00073 -0.00103 -0.00750 -0.00853 -0.99655 D41 1.10882 0.00049 -0.00147 -0.01062 -0.01205 1.09677 D42 -3.08388 0.00051 -0.00084 -0.01147 -0.01229 -3.09618 D43 -0.44981 -0.00140 -0.00710 0.02903 0.02224 -0.42757 D44 -2.60327 -0.00051 -0.00410 0.03797 0.03408 -2.56919 D45 1.60220 -0.00165 -0.00769 0.03354 0.02603 1.62823 D46 -2.57955 0.00185 -0.00456 0.05364 0.04916 -2.53039 D47 1.55018 0.00274 -0.00156 0.06258 0.06100 1.61117 D48 -0.52754 0.00160 -0.00515 0.05815 0.05295 -0.47460 D49 1.56099 0.00023 -0.00034 0.02900 0.02876 1.58976 D50 -0.59246 0.00112 0.00266 0.03794 0.04060 -0.55186 D51 -2.67018 -0.00002 -0.00093 0.03351 0.03255 -2.63763 Item Value Threshold Converged? Maximum Force 0.007917 0.000450 NO RMS Force 0.002172 0.000300 NO Maximum Displacement 0.161835 0.001800 NO RMS Displacement 0.044763 0.001200 NO Predicted change in Energy=-1.384330D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042604 -0.030870 -0.030876 2 6 0 -0.084889 0.004644 1.514683 3 8 0 1.277908 -0.146915 1.921307 4 6 0 1.821902 -1.151541 1.060885 5 6 0 3.333555 -1.149208 1.180825 6 1 0 3.648475 -1.377907 2.203310 7 1 0 3.761967 -1.902309 0.511665 8 1 0 3.737499 -0.168864 0.906490 9 6 0 1.258069 -0.819534 -0.340424 10 1 0 1.091105 -1.719882 -0.939203 11 1 0 1.964391 -0.186322 -0.886831 12 1 0 1.429065 -2.130871 1.385453 13 6 0 -0.653828 1.268545 2.129783 14 1 0 -0.634140 1.218861 3.222531 15 1 0 -0.074078 2.142289 1.813609 16 1 0 -1.691832 1.404607 1.809617 17 1 0 -0.651477 -0.869333 1.880602 18 1 0 -0.941809 -0.487223 -0.455389 19 1 0 0.028441 0.987543 -0.426093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546546 0.000000 3 O 2.359711 1.430220 0.000000 4 C 2.433974 2.275643 1.430220 0.000000 5 C 3.757306 3.623341 2.403870 1.516405 0.000000 6 H 4.519974 4.040255 2.685974 2.166274 1.094054 7 H 4.274506 4.409175 3.352469 2.151546 1.094747 8 H 3.897033 3.874358 2.660812 2.158472 1.095219 9 C 1.552276 2.433974 2.359711 1.546546 2.594325 10 H 2.227805 3.221569 3.269806 2.203957 3.138275 11 H 2.187430 3.162797 2.891098 2.178428 2.660255 12 H 2.929472 2.620913 2.060599 1.103972 2.152352 13 C 2.594325 1.516405 2.403870 3.623341 4.758705 14 H 3.535025 2.166274 2.685974 4.040255 5.051626 15 H 2.850567 2.158472 2.660812 3.874358 4.779784 16 H 2.857965 2.151546 3.352469 4.409175 5.672025 17 H 2.174281 1.103972 2.060599 2.620913 4.055675 18 H 1.094093 2.203957 3.269806 3.221569 4.625382 19 H 1.094718 2.178428 2.891098 3.162797 4.251078 6 7 8 9 10 6 H 0.000000 7 H 1.774694 0.000000 8 H 1.775233 1.778009 0.000000 9 C 3.535025 2.857965 2.850567 0.000000 10 H 4.066015 3.044964 3.579894 1.094093 0.000000 11 H 3.715506 2.851611 2.521947 1.094718 1.765553 12 H 2.482262 2.501636 3.067205 2.174281 2.384776 13 C 5.051626 5.672025 4.779784 3.757306 4.625382 14 H 5.111048 6.034589 5.138196 4.519974 5.378913 15 H 5.138196 5.724428 4.548891 3.897033 4.883850 16 H 6.034589 6.508786 5.724428 4.274506 5.006314 17 H 4.341933 4.734926 4.550017 2.929472 3.422181 18 H 5.378913 5.006314 4.883850 2.227805 2.426162 19 H 5.061004 4.813507 4.107330 2.187430 2.953419 11 12 13 14 15 11 H 0.000000 12 H 3.038276 0.000000 13 C 4.251078 4.055675 0.000000 14 H 5.061004 4.341933 1.094054 0.000000 15 H 4.107330 4.550017 1.095219 1.775233 0.000000 16 H 4.813507 4.734926 1.094747 1.774694 1.778009 17 H 3.868844 2.483004 2.152352 2.482262 3.067205 18 H 2.953419 3.422181 3.138275 4.066015 3.579894 19 H 2.310441 3.868844 2.660255 3.715506 2.521947 16 17 18 19 16 H 0.000000 17 H 2.501636 0.000000 18 H 3.044964 2.384776 0.000000 19 H 2.851611 3.038276 1.765553 0.000000 Stoichiometry C6H12O Framework group CS[SG(O),X(C6H12)] Deg. of freedom 26 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 1.008461 0.843547 0.776138 2 6 0 -0.344884 0.188225 1.137821 3 8 0 -0.679792 -0.610978 -0.000000 4 6 0 -0.344884 0.188225 -1.137821 5 6 0 -0.344884 -0.682455 -2.379352 6 1 0 -1.332815 -1.118241 -2.555524 7 1 0 -0.071028 -0.084309 -3.254393 8 1 0 0.378349 -1.498197 -2.274446 9 6 0 1.008461 0.843547 -0.776138 10 1 0 1.110749 1.841374 -1.213081 11 1 0 1.833048 0.231370 -1.155220 12 1 0 -1.111300 0.976014 -1.241502 13 6 0 -0.344884 -0.682455 2.379352 14 1 0 -1.332815 -1.118241 2.555524 15 1 0 0.378349 -1.498197 2.274446 16 1 0 -0.071028 -0.084309 3.254393 17 1 0 -1.111300 0.976014 1.241502 18 1 0 1.110749 1.841374 1.213081 19 1 0 1.833048 0.231370 1.155220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8545168 2.0107850 1.5647646 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 61 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 330.4450776575 Hartrees. NAtoms= 19 NActive= 19 NUniq= 10 SFac= 3.61D+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. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 2.41D-03 NBF= 68 61 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 68 61 Initial guess from the checkpoint file: "/scratch/webmo-5066/608501/Gau-15512.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 -0.000000 0.004765 Ang= 0.55 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") 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=52760825. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -311.089349282 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0095 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 0.002065967 -0.000299243 0.000154070 2 6 0.001501577 -0.000114974 0.001713683 3 8 -0.001149690 -0.001000099 -0.002282778 4 6 -0.000132139 0.000875631 0.002102492 5 6 0.000609733 -0.000116300 -0.000846770 6 1 -0.000190013 0.000036498 0.000516062 7 1 0.001147286 -0.000483791 -0.000227004 8 1 -0.000040647 0.000287740 -0.000231171 9 6 -0.001038358 0.001583067 0.000892869 10 1 -0.000441627 -0.000464639 0.000152594 11 1 0.000809689 -0.000246084 -0.000540547 12 1 0.000016673 -0.001072578 -0.000716584 13 6 -0.000628453 0.000634475 -0.000552094 14 1 0.000280339 -0.000248700 0.000404123 15 1 0.000184167 0.000151423 -0.000284674 16 1 -0.000951509 0.000788815 0.000272489 17 1 -0.001159443 -0.000359439 -0.000436680 18 1 -0.000166112 -0.000631698 0.000087024 19 1 -0.000717443 0.000679894 -0.000177105 ------------------------------------------------------------------- Cartesian Forces: Max 0.002282778 RMS 0.000829400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001459030 RMS 0.000479491 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.30D-03 DEPred=-1.38D-03 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 8.4853D-01 7.6225D-01 Trust test= 9.39D-01 RLast= 2.54D-01 DXMaxT set to 7.62D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00417 0.00923 0.02867 Eigenvalues --- 0.03245 0.04046 0.04217 0.04551 0.04762 Eigenvalues --- 0.05261 0.05474 0.05507 0.05585 0.05591 Eigenvalues --- 0.05723 0.06865 0.07031 0.07528 0.08000 Eigenvalues --- 0.08374 0.10063 0.14915 0.15358 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16085 0.16571 Eigenvalues --- 0.20381 0.23228 0.27036 0.28286 0.28523 Eigenvalues --- 0.29066 0.31030 0.31098 0.31652 0.31920 Eigenvalues --- 0.31990 0.31995 0.32014 0.32092 0.32106 Eigenvalues --- 0.32137 0.32159 0.32223 0.32938 0.36874 Eigenvalues --- 0.38410 RFO step: Lambda=-3.19955444D-04 EMin= 2.34941422D-03 Quartic linear search produced a step of -0.00149. Iteration 1 RMS(Cart)= 0.01891909 RMS(Int)= 0.00022123 Iteration 2 RMS(Cart)= 0.00039902 RMS(Int)= 0.00002115 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002115 ClnCor: largest displacement from symmetrization is 8.97D-09 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92255 -0.00012 -0.00002 0.00084 0.00082 2.92337 R2 2.93338 -0.00041 0.00003 -0.00437 -0.00431 2.92907 R3 2.06754 0.00037 0.00001 0.00105 0.00105 2.06859 R4 2.06872 0.00065 0.00000 0.00203 0.00203 2.07075 R5 2.70272 -0.00033 0.00002 -0.00240 -0.00240 2.70032 R6 2.86559 0.00146 0.00003 0.00313 0.00316 2.86876 R7 2.08620 0.00073 0.00000 0.00258 0.00258 2.08878 R8 2.70272 -0.00033 0.00002 -0.00240 -0.00240 2.70032 R9 2.86559 0.00146 0.00003 0.00313 0.00316 2.86876 R10 2.92255 -0.00012 -0.00002 0.00084 0.00082 2.92337 R11 2.08620 0.00073 0.00000 0.00258 0.00258 2.08878 R12 2.06746 0.00042 0.00001 0.00094 0.00095 2.06842 R13 2.06877 0.00092 0.00001 0.00269 0.00270 2.07147 R14 2.06966 0.00030 0.00000 0.00092 0.00092 2.07059 R15 2.06754 0.00037 0.00001 0.00105 0.00105 2.06859 R16 2.06872 0.00065 0.00000 0.00203 0.00203 2.07075 R17 2.06746 0.00042 0.00001 0.00094 0.00095 2.06842 R18 2.06966 0.00030 0.00000 0.00092 0.00092 2.07059 R19 2.06877 0.00092 0.00001 0.00269 0.00270 2.07147 A1 1.80685 0.00036 0.00000 0.00366 0.00360 1.81045 A2 1.95505 -0.00028 -0.00002 -0.00435 -0.00437 1.95068 A3 1.91899 -0.00013 -0.00001 0.00229 0.00225 1.92124 A4 1.98162 -0.00006 0.00002 -0.00768 -0.00766 1.97396 A5 1.92440 0.00008 -0.00000 0.00769 0.00769 1.93210 A6 1.87684 0.00004 0.00001 -0.00106 -0.00104 1.87580 A7 1.82931 -0.00086 -0.00004 -0.00009 -0.00019 1.82912 A8 2.02058 0.00009 -0.00000 -0.00269 -0.00266 2.01792 A9 1.90403 -0.00014 -0.00000 -0.00392 -0.00394 1.90009 A10 1.90763 0.00066 0.00005 -0.00355 -0.00349 1.90414 A11 1.88694 0.00025 0.00001 0.00863 0.00866 1.89560 A12 1.91011 -0.00001 -0.00002 0.00241 0.00237 1.91248 A13 1.83985 0.00128 0.00000 0.01259 0.01250 1.85235 A14 1.90763 0.00066 0.00005 -0.00355 -0.00349 1.90414 A15 1.82931 -0.00086 -0.00004 -0.00009 -0.00019 1.82912 A16 1.88694 0.00025 0.00001 0.00863 0.00866 1.89560 A17 2.02058 0.00009 -0.00000 -0.00269 -0.00266 2.01792 A18 1.91011 -0.00001 -0.00002 0.00241 0.00237 1.91248 A19 1.90403 -0.00014 -0.00000 -0.00392 -0.00394 1.90009 A20 1.93965 -0.00066 0.00001 -0.00581 -0.00580 1.93384 A21 1.91846 0.00144 0.00001 0.00948 0.00950 1.92796 A22 1.92755 -0.00041 -0.00000 -0.00279 -0.00280 1.92475 A23 1.89106 -0.00029 -0.00001 0.00004 0.00004 1.89110 A24 1.89130 0.00029 -0.00001 -0.00022 -0.00025 1.89105 A25 1.89476 -0.00038 -0.00000 -0.00070 -0.00071 1.89406 A26 1.80685 0.00036 0.00000 0.00366 0.00360 1.81045 A27 1.98162 -0.00006 0.00002 -0.00768 -0.00766 1.97396 A28 1.92440 0.00008 -0.00000 0.00769 0.00769 1.93210 A29 1.95505 -0.00028 -0.00002 -0.00435 -0.00437 1.95068 A30 1.91899 -0.00013 -0.00001 0.00229 0.00225 1.92124 A31 1.87684 0.00004 0.00001 -0.00106 -0.00104 1.87580 A32 1.93965 -0.00066 0.00001 -0.00581 -0.00580 1.93384 A33 1.92755 -0.00041 -0.00000 -0.00279 -0.00280 1.92475 A34 1.91846 0.00144 0.00001 0.00948 0.00950 1.92796 A35 1.89130 0.00029 -0.00001 -0.00022 -0.00025 1.89105 A36 1.89106 -0.00029 -0.00001 0.00004 0.00004 1.89110 A37 1.89476 -0.00038 -0.00000 -0.00070 -0.00071 1.89406 D1 0.42757 -0.00041 0.00003 -0.01394 -0.01389 0.41368 D2 2.53039 -0.00014 0.00007 -0.02007 -0.01998 2.51042 D3 -1.58976 -0.00020 0.00004 -0.02205 -0.02197 -1.61173 D4 2.56919 -0.00042 0.00005 -0.02328 -0.02323 2.54596 D5 -1.61117 -0.00015 0.00009 -0.02940 -0.02932 -1.64049 D6 0.55186 -0.00021 0.00006 -0.03138 -0.03131 0.52055 D7 -1.62823 -0.00064 0.00004 -0.02589 -0.02585 -1.65408 D8 0.47460 -0.00037 0.00008 -0.03201 -0.03194 0.44266 D9 2.63763 -0.00043 0.00005 -0.03400 -0.03393 2.60370 D10 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.12390 -0.00014 -0.00001 -0.00715 -0.00717 2.11673 D12 -2.05202 -0.00008 0.00001 -0.00822 -0.00823 -2.06025 D13 -2.12390 0.00014 0.00001 0.00715 0.00717 -2.11673 D14 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.10727 0.00007 0.00002 -0.00107 -0.00106 2.10620 D16 2.05202 0.00008 -0.00001 0.00822 0.00823 2.06025 D17 -2.10727 -0.00007 -0.00002 0.00107 0.00106 -2.10620 D18 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D19 -0.72806 0.00014 -0.00007 0.02068 0.02066 -0.70740 D20 -2.90425 0.00018 -0.00007 0.02597 0.02592 -2.87832 D21 1.30111 -0.00033 -0.00009 0.02007 0.02001 1.32112 D22 -3.12677 0.00040 -0.00004 0.03535 0.03531 -3.09145 D23 -1.02714 0.00005 -0.00004 0.02940 0.02938 -0.99776 D24 1.06310 0.00024 -0.00004 0.03282 0.03279 1.09589 D25 -1.06686 -0.00017 -0.00005 0.03087 0.03080 -1.03606 D26 1.03276 -0.00051 -0.00005 0.02492 0.02486 1.05763 D27 3.12300 -0.00033 -0.00005 0.02833 0.02827 -3.13191 D28 0.99655 0.00052 -0.00001 0.04065 0.04063 1.03718 D29 3.09618 0.00018 -0.00002 0.03470 0.03470 3.13087 D30 -1.09677 0.00036 -0.00002 0.03812 0.03811 -1.05866 D31 2.90425 -0.00018 0.00007 -0.02597 -0.02592 2.87832 D32 0.72806 -0.00014 0.00007 -0.02068 -0.02066 0.70740 D33 -1.30111 0.00033 0.00009 -0.02007 -0.02001 -1.32112 D34 1.06686 0.00017 0.00005 -0.03087 -0.03080 1.03606 D35 -3.12300 0.00033 0.00005 -0.02833 -0.02827 3.13191 D36 -1.03276 0.00051 0.00005 -0.02492 -0.02486 -1.05763 D37 3.12677 -0.00040 0.00004 -0.03535 -0.03531 3.09145 D38 -1.06310 -0.00024 0.00004 -0.03282 -0.03279 -1.09589 D39 1.02714 -0.00005 0.00004 -0.02940 -0.02938 0.99776 D40 -0.99655 -0.00052 0.00001 -0.04065 -0.04063 -1.03718 D41 1.09677 -0.00036 0.00002 -0.03812 -0.03811 1.05866 D42 -3.09618 -0.00018 0.00002 -0.03470 -0.03470 -3.13087 D43 -0.42757 0.00041 -0.00003 0.01394 0.01389 -0.41368 D44 -2.56919 0.00042 -0.00005 0.02328 0.02323 -2.54596 D45 1.62823 0.00064 -0.00004 0.02589 0.02585 1.65408 D46 -2.53039 0.00014 -0.00007 0.02007 0.01998 -2.51042 D47 1.61117 0.00015 -0.00009 0.02940 0.02932 1.64049 D48 -0.47460 0.00037 -0.00008 0.03201 0.03194 -0.44266 D49 1.58976 0.00020 -0.00004 0.02205 0.02197 1.61173 D50 -0.55186 0.00021 -0.00006 0.03138 0.03131 -0.52055 D51 -2.63763 0.00043 -0.00005 0.03400 0.03393 -2.60370 Item Value Threshold Converged? Maximum Force 0.001459 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.067170 0.001800 NO RMS Displacement 0.019013 0.001200 NO Predicted change in Energy=-1.660515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041293 -0.030856 -0.031117 2 6 0 -0.095474 -0.004196 1.514686 3 8 0 1.260334 -0.179524 1.930545 4 6 0 1.818655 -1.164830 1.059142 5 6 0 3.331325 -1.138951 1.184539 6 1 0 3.639569 -1.344945 2.214399 7 1 0 3.783014 -1.894577 0.531387 8 1 0 3.719331 -0.154941 0.898618 9 6 0 1.257471 -0.818362 -0.340211 10 1 0 1.082457 -1.716444 -0.941111 11 1 0 1.970353 -0.190626 -0.886571 12 1 0 1.438967 -2.158168 1.360615 13 6 0 -0.642951 1.270855 2.130379 14 1 0 -0.598769 1.224976 3.223082 15 1 0 -0.057511 2.135151 1.797470 16 1 0 -1.687165 1.422271 1.833237 17 1 0 -0.687022 -0.869073 1.866580 18 1 0 -0.936024 -0.492536 -0.460732 19 1 0 0.022454 0.990485 -0.422990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546982 0.000000 3 O 2.358909 1.428948 0.000000 4 C 2.435973 2.284399 1.428948 0.000000 5 C 3.752366 3.624861 2.401256 1.518080 0.000000 6 H 4.507540 4.029609 2.664496 2.163976 1.094558 7 H 4.291293 4.425278 3.356034 2.160964 1.096176 8 H 3.875835 3.867169 2.666860 2.158289 1.095707 9 C 1.549998 2.435973 2.358909 1.546982 2.593937 10 H 2.220835 3.217180 3.261928 2.201653 3.147904 11 H 2.191814 3.173079 2.905235 2.181257 2.653500 12 H 2.941691 2.649121 2.066825 1.105337 2.156577 13 C 2.593937 1.518080 2.401256 3.624861 4.743064 14 H 3.532380 2.163976 2.664496 4.029609 5.018909 15 H 2.834710 2.158289 2.666860 3.867169 4.751803 16 H 2.880328 2.160964 3.356034 4.425278 5.671500 17 H 2.172747 1.105337 2.066825 2.649121 4.084743 18 H 1.094651 2.201653 3.261928 3.217180 4.618987 19 H 1.095794 2.181257 2.905235 3.173079 4.250562 6 7 8 9 10 6 H 0.000000 7 H 1.776288 0.000000 8 H 1.775880 1.779114 0.000000 9 C 3.532380 2.880328 2.834710 0.000000 10 H 4.078490 3.081070 3.574353 1.094651 0.000000 11 H 3.706042 2.863528 2.499419 1.095794 1.766198 12 H 2.496583 2.500331 3.070247 2.172747 2.370689 13 C 5.018909 5.671500 4.751803 3.752366 4.618987 14 H 5.058206 6.014720 5.094438 4.507540 5.368331 15 H 5.094438 5.708880 4.507437 3.875835 4.861495 16 H 6.014720 6.528335 5.708880 4.291293 5.021886 17 H 4.366557 4.776570 4.567590 2.941691 3.425233 18 H 5.368331 5.021886 4.861495 2.220835 2.408937 19 H 5.049116 4.834897 4.089688 2.191814 2.952883 11 12 13 14 15 11 H 0.000000 12 H 3.033717 0.000000 13 C 4.250562 4.084743 0.000000 14 H 5.049116 4.366557 1.094558 0.000000 15 H 4.089688 4.567590 1.095707 1.775880 0.000000 16 H 4.834897 4.776570 1.096176 1.776288 1.779114 17 H 3.886100 2.537242 2.156577 2.496583 3.070247 18 H 2.952883 3.425233 3.147904 4.078490 3.574353 19 H 2.324703 3.886100 2.653500 3.706042 2.499419 16 17 18 19 16 H 0.000000 17 H 2.500331 0.000000 18 H 3.081070 2.370689 0.000000 19 H 2.863528 3.033717 1.766198 0.000000 Stoichiometry C6H12O Framework group CS[SG(O),X(C6H12)] Deg. of freedom 26 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 1.018133 0.831630 0.774999 2 6 0 -0.344719 0.198424 1.142199 3 8 0 -0.704613 -0.581160 -0.000000 4 6 0 -0.344719 0.198424 -1.142199 5 6 0 -0.344719 -0.692255 -2.371532 6 1 0 -1.332231 -1.137281 -2.529103 7 1 0 -0.080589 -0.113429 -3.264167 8 1 0 0.383803 -1.502163 -2.253719 9 6 0 1.018133 0.831630 -0.774999 10 1 0 1.129656 1.832320 -1.204468 11 1 0 1.836388 0.214231 -1.162351 12 1 0 -1.090752 1.004167 -1.268621 13 6 0 -0.344719 -0.692255 2.371532 14 1 0 -1.332231 -1.137281 2.529103 15 1 0 0.383803 -1.502163 2.253719 16 1 0 -0.080589 -0.113429 3.264167 17 1 0 -1.090752 1.004167 1.268621 18 1 0 1.129656 1.832320 1.204468 19 1 0 1.836388 0.214231 1.162351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8284182 2.0144452 1.5685319 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 61 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 330.3931965437 Hartrees. NAtoms= 19 NActive= 19 NUniq= 10 SFac= 3.61D+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. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 2.44D-03 NBF= 68 61 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 68 61 Initial guess from the checkpoint file: "/scratch/webmo-5066/608501/Gau-15512.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999986 -0.000000 0.000000 0.005276 Ang= 0.60 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") 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=52760825. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -311.089538959 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0096 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 0.000545790 0.000178976 -0.000347598 2 6 0.000356874 -0.000302389 0.000317456 3 8 -0.000618836 -0.000744091 -0.000704464 4 6 -0.000295623 0.000093254 0.000472745 5 6 0.000499354 -0.000189894 -0.000333707 6 1 0.000033680 -0.000036895 0.000148373 7 1 0.000062574 0.000109085 0.000167953 8 1 -0.000010222 0.000013540 0.000036035 9 6 -0.000184383 0.000621716 -0.000173824 10 1 -0.000002295 -0.000122148 0.000046295 11 1 0.000035157 -0.000244596 -0.000073616 12 1 0.000267654 0.000069484 0.000039017 13 6 -0.000475040 0.000400931 -0.000101811 14 1 0.000004557 -0.000019237 0.000155304 15 1 0.000027702 -0.000009456 0.000027009 16 1 0.000123714 0.000072013 0.000153402 17 1 -0.000035985 0.000253596 0.000111281 18 1 -0.000087603 -0.000070422 0.000066598 19 1 -0.000247070 -0.000073468 -0.000006449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744091 RMS 0.000272429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000583530 RMS 0.000150554 Search for a local minimum. Step number 4 out of a maximum of 114 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 2 3 4 DE= -1.90D-04 DEPred=-1.66D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 1.2820D+00 5.7395D-01 Trust test= 1.14D+00 RLast= 1.91D-01 DXMaxT set to 7.62D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00251 0.00415 0.00723 0.02882 Eigenvalues --- 0.03220 0.04067 0.04247 0.04566 0.04843 Eigenvalues --- 0.05239 0.05504 0.05527 0.05541 0.05549 Eigenvalues --- 0.05700 0.06909 0.07071 0.07540 0.07965 Eigenvalues --- 0.08492 0.10082 0.14926 0.15202 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16068 0.16624 Eigenvalues --- 0.20355 0.22999 0.27035 0.28446 0.28523 Eigenvalues --- 0.28576 0.31030 0.31098 0.31535 0.31942 Eigenvalues --- 0.31990 0.31995 0.32024 0.32103 0.32106 Eigenvalues --- 0.32137 0.32159 0.32589 0.32935 0.36961 Eigenvalues --- 0.38560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.18674338D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22918 -0.22918 Iteration 1 RMS(Cart)= 0.00743631 RMS(Int)= 0.00003276 Iteration 2 RMS(Cart)= 0.00006252 RMS(Int)= 0.00001031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001031 ClnCor: largest displacement from symmetrization is 5.34D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92337 0.00031 0.00019 0.00165 0.00184 2.92522 R2 2.92907 0.00008 -0.00099 -0.00009 -0.00106 2.92801 R3 2.06859 0.00008 0.00024 0.00015 0.00039 2.06898 R4 2.07075 -0.00008 0.00047 -0.00058 -0.00011 2.07064 R5 2.70032 -0.00032 -0.00055 -0.00122 -0.00179 2.69854 R6 2.86876 0.00058 0.00073 0.00139 0.00212 2.87087 R7 2.08878 -0.00014 0.00059 -0.00085 -0.00026 2.08853 R8 2.70032 -0.00032 -0.00055 -0.00122 -0.00179 2.69854 R9 2.86876 0.00058 0.00073 0.00139 0.00212 2.87087 R10 2.92337 0.00031 0.00019 0.00165 0.00184 2.92522 R11 2.08878 -0.00014 0.00059 -0.00085 -0.00026 2.08853 R12 2.06842 0.00016 0.00022 0.00037 0.00059 2.06901 R13 2.07147 -0.00015 0.00062 -0.00101 -0.00039 2.07108 R14 2.07059 -0.00000 0.00021 -0.00011 0.00011 2.07069 R15 2.06859 0.00008 0.00024 0.00015 0.00039 2.06898 R16 2.07075 -0.00008 0.00047 -0.00058 -0.00011 2.07064 R17 2.06842 0.00016 0.00022 0.00037 0.00059 2.06901 R18 2.07059 -0.00000 0.00021 -0.00011 0.00011 2.07069 R19 2.07147 -0.00015 0.00062 -0.00101 -0.00039 2.07108 A1 1.81045 0.00003 0.00083 0.00043 0.00122 1.81167 A2 1.95068 -0.00011 -0.00100 -0.00124 -0.00224 1.94844 A3 1.92124 0.00002 0.00052 0.00083 0.00134 1.92258 A4 1.97396 0.00010 -0.00175 -0.00017 -0.00192 1.97204 A5 1.93210 0.00000 0.00176 0.00111 0.00288 1.93497 A6 1.87580 -0.00004 -0.00024 -0.00085 -0.00109 1.87472 A7 1.82912 -0.00025 -0.00004 0.00080 0.00073 1.82985 A8 2.01792 0.00013 -0.00061 0.00089 0.00030 2.01821 A9 1.90009 0.00011 -0.00090 0.00181 0.00090 1.90099 A10 1.90414 0.00019 -0.00080 -0.00073 -0.00152 1.90261 A11 1.89560 -0.00002 0.00199 -0.00087 0.00112 1.89672 A12 1.91248 -0.00017 0.00054 -0.00189 -0.00136 1.91112 A13 1.85235 0.00057 0.00287 0.00313 0.00594 1.85830 A14 1.90414 0.00019 -0.00080 -0.00073 -0.00152 1.90261 A15 1.82912 -0.00025 -0.00004 0.00080 0.00073 1.82985 A16 1.89560 -0.00002 0.00199 -0.00087 0.00112 1.89672 A17 2.01792 0.00013 -0.00061 0.00089 0.00030 2.01821 A18 1.91248 -0.00017 0.00054 -0.00189 -0.00136 1.91112 A19 1.90009 0.00011 -0.00090 0.00181 0.00090 1.90099 A20 1.93384 -0.00006 -0.00133 -0.00024 -0.00157 1.93227 A21 1.92796 0.00022 0.00218 0.00025 0.00243 1.93039 A22 1.92475 -0.00004 -0.00064 0.00032 -0.00032 1.92442 A23 1.89110 -0.00008 0.00001 -0.00047 -0.00046 1.89064 A24 1.89105 0.00000 -0.00006 -0.00029 -0.00035 1.89070 A25 1.89406 -0.00005 -0.00016 0.00042 0.00026 1.89431 A26 1.81045 0.00003 0.00083 0.00043 0.00122 1.81167 A27 1.97396 0.00010 -0.00175 -0.00017 -0.00192 1.97204 A28 1.93210 0.00000 0.00176 0.00111 0.00288 1.93497 A29 1.95068 -0.00011 -0.00100 -0.00124 -0.00224 1.94844 A30 1.92124 0.00002 0.00052 0.00083 0.00134 1.92258 A31 1.87580 -0.00004 -0.00024 -0.00085 -0.00109 1.87472 A32 1.93384 -0.00006 -0.00133 -0.00024 -0.00157 1.93227 A33 1.92475 -0.00004 -0.00064 0.00032 -0.00032 1.92442 A34 1.92796 0.00022 0.00218 0.00025 0.00243 1.93039 A35 1.89105 0.00000 -0.00006 -0.00029 -0.00035 1.89070 A36 1.89110 -0.00008 0.00001 -0.00047 -0.00046 1.89064 A37 1.89406 -0.00005 -0.00016 0.00042 0.00026 1.89431 D1 0.41368 -0.00020 -0.00318 -0.00398 -0.00715 0.40653 D2 2.51042 -0.00006 -0.00458 -0.00380 -0.00837 2.50204 D3 -1.61173 -0.00010 -0.00504 -0.00421 -0.00923 -1.62096 D4 2.54596 -0.00012 -0.00532 -0.00459 -0.00991 2.53605 D5 -1.64049 0.00002 -0.00672 -0.00441 -0.01113 -1.65162 D6 0.52055 -0.00003 -0.00718 -0.00482 -0.01199 0.50856 D7 -1.65408 -0.00022 -0.00592 -0.00590 -0.01183 -1.66590 D8 0.44266 -0.00008 -0.00732 -0.00573 -0.01305 0.42961 D9 2.60370 -0.00013 -0.00778 -0.00613 -0.01391 2.58979 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11673 -0.00006 -0.00164 -0.00133 -0.00298 2.11375 D12 -2.06025 -0.00004 -0.00189 -0.00175 -0.00364 -2.06390 D13 -2.11673 0.00006 0.00164 0.00133 0.00298 -2.11375 D14 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D15 2.10620 0.00002 -0.00024 -0.00042 -0.00066 2.10554 D16 2.06025 0.00004 0.00189 0.00175 0.00364 2.06390 D17 -2.10620 -0.00002 0.00024 0.00042 0.00066 -2.10554 D18 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D19 -0.70740 0.00006 0.00473 0.00605 0.01081 -0.69658 D20 -2.87832 -0.00005 0.00594 0.00492 0.01087 -2.86745 D21 1.32112 0.00005 0.00459 0.00814 0.01274 1.33385 D22 -3.09145 0.00008 0.00809 -0.00537 0.00273 -3.08872 D23 -0.99776 0.00003 0.00673 -0.00567 0.00107 -0.99669 D24 1.09589 0.00009 0.00751 -0.00478 0.00274 1.09863 D25 -1.03606 -0.00001 0.00706 -0.00429 0.00275 -1.03331 D26 1.05763 -0.00007 0.00570 -0.00460 0.00109 1.05872 D27 -3.13191 -0.00001 0.00648 -0.00371 0.00276 -3.12915 D28 1.03718 -0.00002 0.00931 -0.00691 0.00241 1.03959 D29 3.13087 -0.00008 0.00795 -0.00721 0.00075 3.13162 D30 -1.05866 -0.00002 0.00873 -0.00632 0.00242 -1.05625 D31 2.87832 0.00005 -0.00594 -0.00492 -0.01087 2.86745 D32 0.70740 -0.00006 -0.00473 -0.00605 -0.01081 0.69658 D33 -1.32112 -0.00005 -0.00459 -0.00814 -0.01274 -1.33385 D34 1.03606 0.00001 -0.00706 0.00429 -0.00275 1.03331 D35 3.13191 0.00001 -0.00648 0.00371 -0.00276 3.12915 D36 -1.05763 0.00007 -0.00570 0.00460 -0.00109 -1.05872 D37 3.09145 -0.00008 -0.00809 0.00537 -0.00273 3.08872 D38 -1.09589 -0.00009 -0.00751 0.00478 -0.00274 -1.09863 D39 0.99776 -0.00003 -0.00673 0.00567 -0.00107 0.99669 D40 -1.03718 0.00002 -0.00931 0.00691 -0.00241 -1.03959 D41 1.05866 0.00002 -0.00873 0.00632 -0.00242 1.05625 D42 -3.13087 0.00008 -0.00795 0.00721 -0.00075 -3.13162 D43 -0.41368 0.00020 0.00318 0.00398 0.00715 -0.40653 D44 -2.54596 0.00012 0.00532 0.00459 0.00991 -2.53605 D45 1.65408 0.00022 0.00592 0.00590 0.01183 1.66590 D46 -2.51042 0.00006 0.00458 0.00380 0.00837 -2.50204 D47 1.64049 -0.00002 0.00672 0.00441 0.01113 1.65162 D48 -0.44266 0.00008 0.00732 0.00573 0.01305 -0.42961 D49 1.61173 0.00010 0.00504 0.00421 0.00923 1.62096 D50 -0.52055 0.00003 0.00718 0.00482 0.01199 -0.50856 D51 -2.60370 0.00013 0.00778 0.00613 0.01391 -2.58979 Item Value Threshold Converged? Maximum Force 0.000584 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.025220 0.001800 NO RMS Displacement 0.007451 0.001200 NO Predicted change in Energy=-1.598976D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042301 -0.032446 -0.032710 2 6 0 -0.099526 -0.007082 1.513982 3 8 0 1.252865 -0.192870 1.933165 4 6 0 1.817600 -1.169533 1.057725 5 6 0 3.330908 -1.133482 1.186452 6 1 0 3.636866 -1.340106 2.217199 7 1 0 3.791496 -1.883469 0.533364 8 1 0 3.712229 -0.145431 0.905299 9 6 0 1.255992 -0.819667 -0.341691 10 1 0 1.078733 -1.718131 -0.941735 11 1 0 1.970134 -0.194949 -0.889744 12 1 0 1.445838 -2.167322 1.353836 13 6 0 -0.637487 1.272758 2.130892 14 1 0 -0.592621 1.224447 3.223777 15 1 0 -0.044310 2.132350 1.799320 16 1 0 -1.680475 1.434466 1.835640 17 1 0 -0.699858 -0.866277 1.864491 18 1 0 -0.936164 -0.496397 -0.462209 19 1 0 0.017801 0.988849 -0.425107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547958 0.000000 3 O 2.359631 1.428003 0.000000 4 C 2.437467 2.287976 1.428003 0.000000 5 C 3.751956 3.625455 2.400123 1.519201 0.000000 6 H 4.506477 4.028907 2.660881 2.164072 1.094871 7 H 4.294732 4.429728 3.355923 2.163545 1.095968 8 H 3.871579 3.862526 2.665938 2.159083 1.095763 9 C 1.549436 2.437467 2.359631 1.547958 2.595954 10 H 2.219139 3.216602 3.259110 2.201073 3.153299 11 H 2.193355 3.177527 2.912609 2.183051 2.653892 12 H 2.948688 2.660908 2.066718 1.105201 2.156462 13 C 2.595954 1.519201 2.400123 3.625455 4.736044 14 H 3.533743 2.164072 2.660881 4.028907 5.010449 15 H 2.835962 2.159083 2.665938 3.862526 4.736387 16 H 2.885511 2.163545 3.355923 4.429728 5.668312 17 H 2.174172 1.105201 2.066718 2.660908 4.096121 18 H 1.094857 2.201073 3.259110 3.216602 4.618644 19 H 1.095734 2.183051 2.912609 3.177527 4.251834 6 7 8 9 10 6 H 0.000000 7 H 1.776079 0.000000 8 H 1.775953 1.779156 0.000000 9 C 3.533743 2.885511 2.835962 0.000000 10 H 4.082379 3.092303 3.580534 1.094857 0.000000 11 H 3.707085 2.862463 2.501905 1.095734 1.765611 12 H 2.496054 2.501171 3.070139 2.174172 2.367738 13 C 5.010449 5.668312 4.736387 3.751956 4.618644 14 H 5.047642 6.009821 5.077759 4.506477 5.366906 15 H 5.077759 5.695863 4.483207 3.871579 4.858067 16 H 6.009821 6.530473 5.695863 4.294732 5.026520 17 H 4.376767 4.793625 4.572328 2.948688 3.429861 18 H 5.366906 5.026520 4.858067 2.219139 2.404660 19 H 5.050094 4.838352 4.087220 2.193355 2.953002 11 12 13 14 15 11 H 0.000000 12 H 3.032950 0.000000 13 C 4.251834 4.096121 0.000000 14 H 5.050094 4.376767 1.094871 0.000000 15 H 4.087220 4.572328 1.095763 1.775953 0.000000 16 H 4.838352 4.793625 1.095968 1.776079 1.779156 17 H 3.894271 2.560762 2.156462 2.496054 3.070139 18 H 2.953002 3.429861 3.153299 4.082379 3.580534 19 H 2.329993 3.894271 2.653892 3.707085 2.501905 16 17 18 19 16 H 0.000000 17 H 2.501171 0.000000 18 H 3.092303 2.367738 0.000000 19 H 2.862463 3.032950 1.765611 0.000000 Stoichiometry C6H12O Framework group CS[SG(O),X(C6H12)] Deg. of freedom 26 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 1.021390 0.830019 0.774718 2 6 0 -0.344255 0.201666 1.143988 3 8 0 -0.713583 -0.569101 0.000000 4 6 0 -0.344255 0.201666 -1.143988 5 6 0 -0.344255 -0.698174 -2.368022 6 1 0 -1.333845 -1.139966 -2.523821 7 1 0 -0.075925 -0.128831 -3.265237 8 1 0 0.379879 -1.510791 -2.241604 9 6 0 1.021390 0.830019 -0.774718 10 1 0 1.133759 1.831634 -1.202330 11 1 0 1.838665 0.213271 -1.164996 12 1 0 -1.085486 1.010024 -1.280381 13 6 0 -0.344255 -0.698174 2.368022 14 1 0 -1.333845 -1.139966 2.523821 15 1 0 0.379879 -1.510791 2.241604 16 1 0 -0.075925 -0.128831 3.265237 17 1 0 -1.085486 1.010024 1.280381 18 1 0 1.133759 1.831634 1.202330 19 1 0 1.838665 0.213271 1.164996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8103264 2.0162557 1.5694000 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 61 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 330.3259630554 Hartrees. NAtoms= 19 NActive= 19 NUniq= 10 SFac= 3.61D+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. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 2.46D-03 NBF= 68 61 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 68 61 Initial guess from the checkpoint file: "/scratch/webmo-5066/608501/Gau-15512.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 0.001497 Ang= 0.17 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") 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=52760825. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -311.089556565 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0096 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 -0.000002310 0.000054904 -0.000032252 2 6 -0.000015454 -0.000058766 -0.000004938 3 8 -0.000100405 -0.000116641 -0.000124709 4 6 -0.000045439 -0.000040584 0.000002198 5 6 0.000128913 -0.000009492 -0.000020857 6 1 0.000009179 0.000008183 -0.000031528 7 1 -0.000067835 0.000006822 0.000024802 8 1 -0.000025506 -0.000023489 0.000030458 9 6 0.000036902 0.000031127 -0.000041584 10 1 0.000052200 0.000006433 0.000036869 11 1 -0.000026703 -0.000040356 0.000041326 12 1 0.000108139 0.000047127 -0.000007804 13 6 -0.000067158 0.000109396 0.000025806 14 1 -0.000007279 0.000018163 -0.000027611 15 1 0.000000488 -0.000039251 0.000024272 16 1 0.000041516 -0.000059483 -0.000001223 17 1 -0.000006192 0.000116451 0.000019405 18 1 -0.000003300 0.000040086 0.000050078 19 1 -0.000009757 -0.000050631 0.000037293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128913 RMS 0.000051377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125252 RMS 0.000037079 Search for a local minimum. Step number 5 out of a maximum of 114 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 2 3 4 5 DE= -1.76D-05 DEPred=-1.60D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.67D-02 DXNew= 1.2820D+00 1.7010D-01 Trust test= 1.10D+00 RLast= 5.67D-02 DXMaxT set to 7.62D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00250 0.00414 0.00633 0.02882 Eigenvalues --- 0.03276 0.04069 0.04256 0.04566 0.04885 Eigenvalues --- 0.05232 0.05505 0.05512 0.05545 0.05568 Eigenvalues --- 0.05704 0.06925 0.07031 0.07547 0.07960 Eigenvalues --- 0.08473 0.10103 0.14957 0.15431 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.16188 0.16841 Eigenvalues --- 0.20345 0.22455 0.27035 0.28498 0.28523 Eigenvalues --- 0.28656 0.31030 0.31149 0.31350 0.31925 Eigenvalues --- 0.31990 0.31995 0.32043 0.32083 0.32106 Eigenvalues --- 0.32137 0.32159 0.32226 0.32957 0.37008 Eigenvalues --- 0.38453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.39452214D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20133 -0.21546 0.01413 Iteration 1 RMS(Cart)= 0.00143058 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 ClnCor: largest displacement from symmetrization is 7.97D-09 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92522 -0.00004 0.00036 -0.00039 -0.00003 2.92518 R2 2.92801 0.00008 -0.00015 0.00016 0.00001 2.92802 R3 2.06898 -0.00003 0.00006 -0.00013 -0.00007 2.06891 R4 2.07064 -0.00006 -0.00005 -0.00012 -0.00017 2.07046 R5 2.69854 -0.00001 -0.00033 0.00017 -0.00016 2.69838 R6 2.87087 0.00004 0.00038 -0.00015 0.00023 2.87110 R7 2.08853 -0.00008 -0.00009 -0.00015 -0.00024 2.08829 R8 2.69854 -0.00001 -0.00033 0.00017 -0.00016 2.69838 R9 2.87087 0.00004 0.00038 -0.00015 0.00023 2.87110 R10 2.92522 -0.00004 0.00036 -0.00039 -0.00003 2.92518 R11 2.08853 -0.00008 -0.00009 -0.00015 -0.00024 2.08829 R12 2.06901 -0.00003 0.00011 -0.00016 -0.00006 2.06895 R13 2.07108 -0.00005 -0.00012 -0.00002 -0.00014 2.07094 R14 2.07069 -0.00004 0.00001 -0.00010 -0.00009 2.07060 R15 2.06898 -0.00003 0.00006 -0.00013 -0.00007 2.06891 R16 2.07064 -0.00006 -0.00005 -0.00012 -0.00017 2.07046 R17 2.06901 -0.00003 0.00011 -0.00016 -0.00006 2.06895 R18 2.07069 -0.00004 0.00001 -0.00010 -0.00009 2.07060 R19 2.07108 -0.00005 -0.00012 -0.00002 -0.00014 2.07094 A1 1.81167 0.00002 0.00020 0.00010 0.00030 1.81197 A2 1.94844 -0.00004 -0.00039 -0.00006 -0.00045 1.94799 A3 1.92258 -0.00001 0.00024 -0.00040 -0.00016 1.92242 A4 1.97204 0.00004 -0.00028 0.00061 0.00033 1.97238 A5 1.93497 -0.00002 0.00047 -0.00039 0.00008 1.93505 A6 1.87472 0.00000 -0.00020 0.00010 -0.00010 1.87461 A7 1.82985 -0.00007 0.00015 -0.00004 0.00011 1.82996 A8 2.01821 -0.00001 0.00010 -0.00048 -0.00039 2.01783 A9 1.90099 0.00005 0.00024 0.00012 0.00036 1.90135 A10 1.90261 0.00008 -0.00026 0.00036 0.00010 1.90271 A11 1.89672 0.00001 0.00010 0.00048 0.00058 1.89730 A12 1.91112 -0.00005 -0.00031 -0.00036 -0.00066 1.91046 A13 1.85830 0.00013 0.00102 0.00018 0.00119 1.85949 A14 1.90261 0.00008 -0.00026 0.00036 0.00010 1.90271 A15 1.82985 -0.00007 0.00015 -0.00004 0.00011 1.82996 A16 1.89672 0.00001 0.00010 0.00048 0.00058 1.89730 A17 2.01821 -0.00001 0.00010 -0.00048 -0.00039 2.01783 A18 1.91112 -0.00005 -0.00031 -0.00036 -0.00066 1.91046 A19 1.90099 0.00005 0.00024 0.00012 0.00036 1.90135 A20 1.93227 0.00004 -0.00023 0.00034 0.00010 1.93237 A21 1.93039 -0.00008 0.00035 -0.00077 -0.00042 1.92997 A22 1.92442 -0.00001 -0.00003 0.00001 -0.00002 1.92441 A23 1.89064 0.00001 -0.00009 0.00012 0.00003 1.89067 A24 1.89070 -0.00001 -0.00007 0.00003 -0.00004 1.89066 A25 1.89431 0.00004 0.00006 0.00029 0.00035 1.89467 A26 1.81167 0.00002 0.00020 0.00010 0.00030 1.81197 A27 1.97204 0.00004 -0.00028 0.00061 0.00033 1.97238 A28 1.93497 -0.00002 0.00047 -0.00039 0.00008 1.93505 A29 1.94844 -0.00004 -0.00039 -0.00006 -0.00045 1.94799 A30 1.92258 -0.00001 0.00024 -0.00040 -0.00016 1.92242 A31 1.87472 0.00000 -0.00020 0.00010 -0.00010 1.87461 A32 1.93227 0.00004 -0.00023 0.00034 0.00010 1.93237 A33 1.92442 -0.00001 -0.00003 0.00001 -0.00002 1.92441 A34 1.93039 -0.00008 0.00035 -0.00077 -0.00042 1.92997 A35 1.89070 -0.00001 -0.00007 0.00003 -0.00004 1.89066 A36 1.89064 0.00001 -0.00009 0.00012 0.00003 1.89067 A37 1.89431 0.00004 0.00006 0.00029 0.00035 1.89467 D1 0.40653 -0.00004 -0.00124 -0.00023 -0.00147 0.40506 D2 2.50204 -0.00000 -0.00140 -0.00009 -0.00149 2.50055 D3 -1.62096 -0.00004 -0.00155 -0.00081 -0.00236 -1.62332 D4 2.53605 0.00000 -0.00167 0.00054 -0.00112 2.53493 D5 -1.65162 0.00004 -0.00183 0.00068 -0.00114 -1.65277 D6 0.50856 0.00000 -0.00197 -0.00004 -0.00202 0.50654 D7 -1.66590 -0.00003 -0.00202 0.00037 -0.00165 -1.66755 D8 0.42961 0.00001 -0.00218 0.00051 -0.00167 0.42794 D9 2.58979 -0.00003 -0.00232 -0.00022 -0.00254 2.58725 D10 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D11 2.11375 -0.00001 -0.00050 0.00033 -0.00017 2.11358 D12 -2.06390 0.00001 -0.00062 0.00060 -0.00002 -2.06391 D13 -2.11375 0.00001 0.00050 -0.00033 0.00017 -2.11358 D14 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D15 2.10554 0.00002 -0.00012 0.00027 0.00016 2.10570 D16 2.06390 -0.00001 0.00062 -0.00060 0.00002 2.06391 D17 -2.10554 -0.00002 0.00012 -0.00027 -0.00016 -2.10570 D18 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.69658 0.00001 0.00188 0.00036 0.00225 -0.69434 D20 -2.86745 0.00003 0.00182 0.00076 0.00259 -2.86487 D21 1.33385 0.00004 0.00228 0.00071 0.00299 1.33684 D22 -3.08872 0.00001 0.00005 -0.00030 -0.00025 -3.08897 D23 -0.99669 0.00002 -0.00020 -0.00004 -0.00024 -0.99693 D24 1.09863 0.00002 0.00009 -0.00017 -0.00008 1.09855 D25 -1.03331 -0.00003 0.00012 -0.00040 -0.00028 -1.03360 D26 1.05872 -0.00002 -0.00013 -0.00014 -0.00028 1.05844 D27 -3.12915 -0.00002 0.00016 -0.00027 -0.00011 -3.12926 D28 1.03959 -0.00000 -0.00009 0.00018 0.00009 1.03968 D29 3.13162 0.00000 -0.00034 0.00044 0.00010 3.13172 D30 -1.05625 0.00001 -0.00005 0.00031 0.00026 -1.05598 D31 2.86745 -0.00003 -0.00182 -0.00076 -0.00259 2.86487 D32 0.69658 -0.00001 -0.00188 -0.00036 -0.00225 0.69434 D33 -1.33385 -0.00004 -0.00228 -0.00071 -0.00299 -1.33684 D34 1.03331 0.00003 -0.00012 0.00040 0.00028 1.03360 D35 3.12915 0.00002 -0.00016 0.00027 0.00011 3.12926 D36 -1.05872 0.00002 0.00013 0.00014 0.00028 -1.05844 D37 3.08872 -0.00001 -0.00005 0.00030 0.00025 3.08897 D38 -1.09863 -0.00002 -0.00009 0.00017 0.00008 -1.09855 D39 0.99669 -0.00002 0.00020 0.00004 0.00024 0.99693 D40 -1.03959 0.00000 0.00009 -0.00018 -0.00009 -1.03968 D41 1.05625 -0.00001 0.00005 -0.00031 -0.00026 1.05598 D42 -3.13162 -0.00000 0.00034 -0.00044 -0.00010 -3.13172 D43 -0.40653 0.00004 0.00124 0.00023 0.00147 -0.40506 D44 -2.53605 -0.00000 0.00167 -0.00054 0.00112 -2.53493 D45 1.66590 0.00003 0.00202 -0.00037 0.00165 1.66755 D46 -2.50204 0.00000 0.00140 0.00009 0.00149 -2.50055 D47 1.65162 -0.00004 0.00183 -0.00068 0.00114 1.65277 D48 -0.42961 -0.00001 0.00218 -0.00051 0.00167 -0.42794 D49 1.62096 0.00004 0.00155 0.00081 0.00236 1.62332 D50 -0.50856 -0.00000 0.00197 0.00004 0.00202 -0.50654 D51 -2.58979 0.00003 0.00232 0.00022 0.00254 -2.58725 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.005565 0.001800 NO RMS Displacement 0.001430 0.001200 NO Predicted change in Energy=-6.970667D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042481 -0.032838 -0.032459 2 6 0 -0.100354 -0.007658 1.514194 3 8 0 1.251440 -0.195576 1.934071 4 6 0 1.817516 -1.170560 1.057759 5 6 0 3.330908 -1.132536 1.186348 6 1 0 3.637387 -1.339952 2.216748 7 1 0 3.792013 -1.881288 0.532330 8 1 0 3.710774 -0.143655 0.906336 9 6 0 1.255815 -0.820061 -0.341441 10 1 0 1.078940 -1.718486 -0.941591 11 1 0 1.970080 -0.195363 -0.889173 12 1 0 1.447931 -2.169353 1.352731 13 6 0 -0.636717 1.273237 2.130605 14 1 0 -0.592851 1.225057 3.223504 15 1 0 -0.041865 2.131761 1.799427 16 1 0 -1.679172 1.436170 1.834420 17 1 0 -0.702803 -0.865254 1.864585 18 1 0 -0.936502 -0.496421 -0.461935 19 1 0 0.017661 0.988488 -0.424516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547940 0.000000 3 O 2.359651 1.427921 0.000000 4 C 2.437740 2.288864 1.427921 0.000000 5 C 3.751611 3.625796 2.400244 1.519322 0.000000 6 H 4.506541 4.029802 2.661249 2.164228 1.094840 7 H 4.294077 4.430019 3.355744 2.163296 1.095895 8 H 3.870470 3.861695 2.665945 2.159141 1.095714 9 C 1.549440 2.437740 2.359651 1.547940 2.595725 10 H 2.219351 3.216916 3.258595 2.200708 3.153224 11 H 2.193348 3.177751 2.913271 2.182849 2.652911 12 H 2.950386 2.663867 2.066969 1.105074 2.155987 13 C 2.595725 1.519322 2.400244 3.625796 4.735126 14 H 3.533624 2.164228 2.661249 4.029802 5.010403 15 H 2.835717 2.159141 2.665945 3.861695 4.733613 16 H 2.884784 2.163296 3.355744 4.430019 5.667377 17 H 2.174331 1.105074 2.066969 2.663867 4.099058 18 H 1.094821 2.200708 3.258595 3.216916 4.618687 19 H 1.095642 2.182849 2.913271 3.177751 4.251027 6 7 8 9 10 6 H 0.000000 7 H 1.776012 0.000000 8 H 1.775864 1.779283 0.000000 9 C 3.533624 2.884784 2.835717 0.000000 10 H 4.082162 3.091879 3.580709 1.094821 0.000000 11 H 3.706311 2.860499 2.501308 1.095642 1.765441 12 H 2.495627 2.500152 3.069720 2.174331 2.367139 13 C 5.010403 5.667377 4.733613 3.751611 4.618687 14 H 5.048539 6.009895 5.075809 4.506541 5.367248 15 H 5.075809 5.692865 4.478552 3.870470 4.857343 16 H 6.009895 6.529536 5.692865 4.294077 5.026458 17 H 4.380252 4.796936 4.573687 2.950386 3.431797 18 H 5.367248 5.026458 4.857343 2.219351 2.405311 19 H 5.049784 4.837034 4.085584 2.193348 2.953199 11 12 13 14 15 11 H 0.000000 12 H 3.032393 0.000000 13 C 4.251027 4.099058 0.000000 14 H 5.049784 4.380252 1.094840 0.000000 15 H 4.085584 4.573687 1.095714 1.775864 0.000000 16 H 4.837034 4.796936 1.095895 1.776012 1.779283 17 H 3.895669 2.566773 2.155987 2.495627 3.069720 18 H 2.953199 3.431797 3.153224 4.082162 3.580709 19 H 2.330095 3.895669 2.652911 3.706311 2.501308 16 17 18 19 16 H 0.000000 17 H 2.500152 0.000000 18 H 3.091879 2.367139 0.000000 19 H 2.860499 3.032393 1.765441 0.000000 Stoichiometry C6H12O Framework group CS[SG(O),X(C6H12)] Deg. of freedom 26 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 1.022259 0.828763 0.774720 2 6 0 -0.344192 0.202470 1.144432 3 8 0 -0.716022 -0.566280 0.000000 4 6 0 -0.344192 0.202470 -1.144432 5 6 0 -0.344192 -0.698802 -2.367563 6 1 0 -1.334304 -1.139025 -2.524270 7 1 0 -0.073793 -0.130564 -3.264768 8 1 0 0.378286 -1.512533 -2.239276 9 6 0 1.022259 0.828763 -0.774720 10 1 0 1.135905 1.830057 -1.202655 11 1 0 1.838544 0.210901 -1.165048 12 1 0 -1.083806 1.011698 -1.283387 13 6 0 -0.344192 -0.698802 2.367563 14 1 0 -1.334304 -1.139025 2.524270 15 1 0 0.378286 -1.512533 2.239276 16 1 0 -0.073793 -0.130564 3.264768 17 1 0 -1.083806 1.011698 1.283387 18 1 0 1.135905 1.830057 1.202655 19 1 0 1.838544 0.210901 1.165048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8091797 2.0162284 1.5696163 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 61 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 330.3225917179 Hartrees. NAtoms= 19 NActive= 19 NUniq= 10 SFac= 3.61D+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. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 2.46D-03 NBF= 68 61 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 68 61 Initial guess from the checkpoint file: "/scratch/webmo-5066/608501/Gau-15512.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000642 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=52760825. 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. SCF Done: E(RB3LYP) = -311.089557422 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0096 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 -0.000018552 0.000006183 -0.000000755 2 6 -0.000002492 -0.000007712 -0.000026994 3 8 -0.000031049 -0.000050970 -0.000000602 4 6 -0.000014580 -0.000000382 -0.000024118 5 6 0.000030282 0.000017157 0.000011086 6 1 0.000007386 -0.000000060 -0.000009485 7 1 -0.000018486 -0.000006161 -0.000003809 8 1 -0.000001994 -0.000006410 0.000006364 9 6 0.000012510 -0.000012652 -0.000008148 10 1 0.000006384 0.000008961 0.000000977 11 1 -0.000008069 0.000007737 0.000004009 12 1 0.000007026 0.000014303 0.000022251 13 6 0.000006073 0.000031836 0.000016847 14 1 -0.000006207 0.000008181 -0.000006251 15 1 -0.000002525 -0.000006088 0.000006490 16 1 0.000000953 -0.000017949 -0.000008436 17 1 0.000016774 0.000008393 0.000019931 18 1 0.000005376 0.000009572 0.000001217 19 1 0.000011189 -0.000003939 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050970 RMS 0.000014424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032461 RMS 0.000009254 Search for a local minimum. Step number 6 out of a maximum of 114 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 2 3 4 5 6 DE= -8.57D-07 DEPred=-6.97D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.02D-02 DXMaxT set to 7.62D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00249 0.00414 0.00599 0.02882 Eigenvalues --- 0.03102 0.04073 0.04266 0.04565 0.05008 Eigenvalues --- 0.05231 0.05507 0.05508 0.05545 0.05567 Eigenvalues --- 0.05708 0.06928 0.07154 0.07550 0.07955 Eigenvalues --- 0.08300 0.09999 0.14880 0.14962 0.15925 Eigenvalues --- 0.16000 0.16000 0.16000 0.16037 0.16636 Eigenvalues --- 0.20344 0.22456 0.27035 0.28474 0.28523 Eigenvalues --- 0.28735 0.31030 0.31104 0.31233 0.31732 Eigenvalues --- 0.31990 0.31995 0.32030 0.32091 0.32106 Eigenvalues --- 0.32137 0.32159 0.32188 0.32921 0.37017 Eigenvalues --- 0.38627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.07825018D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22682 -0.22192 -0.01323 0.00833 Iteration 1 RMS(Cart)= 0.00033410 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 9.04D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92518 0.00000 -0.00001 -0.00001 -0.00001 2.92517 R2 2.92802 0.00001 0.00003 -0.00005 -0.00002 2.92800 R3 2.06891 -0.00001 -0.00002 0.00000 -0.00002 2.06889 R4 2.07046 -0.00000 -0.00006 0.00005 -0.00001 2.07046 R5 2.69838 -0.00001 -0.00002 -0.00000 -0.00003 2.69835 R6 2.87110 0.00002 0.00004 0.00008 0.00011 2.87122 R7 2.08829 -0.00001 -0.00008 0.00004 -0.00003 2.08825 R8 2.69838 -0.00001 -0.00002 -0.00000 -0.00003 2.69835 R9 2.87110 0.00002 0.00004 0.00008 0.00011 2.87122 R10 2.92518 0.00000 -0.00001 -0.00001 -0.00001 2.92517 R11 2.08829 -0.00001 -0.00008 0.00004 -0.00003 2.08825 R12 2.06895 -0.00001 -0.00002 0.00000 -0.00002 2.06893 R13 2.07094 -0.00000 -0.00006 0.00006 0.00000 2.07095 R14 2.07060 -0.00001 -0.00003 0.00001 -0.00002 2.07058 R15 2.06891 -0.00001 -0.00002 0.00000 -0.00002 2.06889 R16 2.07046 -0.00000 -0.00006 0.00005 -0.00001 2.07046 R17 2.06895 -0.00001 -0.00002 0.00000 -0.00002 2.06893 R18 2.07060 -0.00001 -0.00003 0.00001 -0.00002 2.07058 R19 2.07094 -0.00000 -0.00006 0.00006 0.00000 2.07095 A1 1.81197 -0.00000 0.00004 0.00001 0.00006 1.81203 A2 1.94799 0.00000 -0.00008 0.00010 0.00002 1.94801 A3 1.92242 0.00000 -0.00005 0.00002 -0.00003 1.92240 A4 1.97238 0.00000 0.00013 -0.00003 0.00010 1.97247 A5 1.93505 -0.00001 -0.00003 -0.00012 -0.00016 1.93490 A6 1.87461 0.00000 -0.00002 0.00002 0.00000 1.87462 A7 1.82996 -0.00000 0.00003 0.00004 0.00007 1.83003 A8 2.01783 -0.00002 -0.00006 -0.00010 -0.00017 2.01766 A9 1.90135 0.00002 0.00012 0.00010 0.00022 1.90157 A10 1.90271 0.00002 0.00004 0.00007 0.00012 1.90283 A11 1.89730 -0.00001 0.00006 -0.00021 -0.00014 1.89716 A12 1.91046 -0.00000 -0.00018 0.00008 -0.00009 1.91036 A13 1.85949 0.00001 0.00020 0.00001 0.00021 1.85970 A14 1.90271 0.00002 0.00004 0.00007 0.00012 1.90283 A15 1.82996 -0.00000 0.00003 0.00004 0.00007 1.83003 A16 1.89730 -0.00001 0.00006 -0.00021 -0.00014 1.89716 A17 2.01783 -0.00002 -0.00006 -0.00010 -0.00017 2.01766 A18 1.91046 -0.00000 -0.00018 0.00008 -0.00009 1.91036 A19 1.90135 0.00002 0.00012 0.00010 0.00022 1.90157 A20 1.93237 0.00002 0.00006 0.00009 0.00015 1.93253 A21 1.92997 -0.00003 -0.00016 -0.00010 -0.00026 1.92971 A22 1.92441 0.00000 0.00002 0.00003 0.00004 1.92445 A23 1.89067 0.00000 0.00000 -0.00001 -0.00000 1.89066 A24 1.89066 -0.00001 -0.00001 0.00001 -0.00000 1.89066 A25 1.89467 0.00001 0.00009 -0.00001 0.00007 1.89474 A26 1.81197 -0.00000 0.00004 0.00001 0.00006 1.81203 A27 1.97238 0.00000 0.00013 -0.00003 0.00010 1.97247 A28 1.93505 -0.00001 -0.00003 -0.00012 -0.00016 1.93490 A29 1.94799 0.00000 -0.00008 0.00010 0.00002 1.94801 A30 1.92242 0.00000 -0.00005 0.00002 -0.00003 1.92240 A31 1.87461 0.00000 -0.00002 0.00002 0.00000 1.87462 A32 1.93237 0.00002 0.00006 0.00009 0.00015 1.93253 A33 1.92441 0.00000 0.00002 0.00003 0.00004 1.92445 A34 1.92997 -0.00003 -0.00016 -0.00010 -0.00026 1.92971 A35 1.89066 -0.00001 -0.00001 0.00001 -0.00000 1.89066 A36 1.89067 0.00000 0.00000 -0.00001 -0.00000 1.89066 A37 1.89467 0.00001 0.00009 -0.00001 0.00007 1.89474 D1 0.40506 -0.00001 -0.00025 -0.00008 -0.00033 0.40473 D2 2.50055 0.00000 -0.00021 -0.00002 -0.00023 2.50033 D3 -1.62332 0.00000 -0.00040 0.00010 -0.00030 -1.62362 D4 2.53493 -0.00000 -0.00011 -0.00006 -0.00017 2.53476 D5 -1.65277 0.00001 -0.00007 0.00001 -0.00006 -1.65283 D6 0.50654 0.00000 -0.00026 0.00012 -0.00014 0.50641 D7 -1.66755 0.00000 -0.00022 0.00005 -0.00017 -1.66772 D8 0.42794 0.00001 -0.00018 0.00011 -0.00007 0.42788 D9 2.58725 0.00001 -0.00036 0.00022 -0.00014 2.58711 D10 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D11 2.11358 0.00000 0.00001 0.00011 0.00011 2.11369 D12 -2.06391 0.00000 0.00005 0.00003 0.00007 -2.06384 D13 -2.11358 -0.00000 -0.00001 -0.00011 -0.00011 -2.11369 D14 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D15 2.10570 -0.00000 0.00004 -0.00008 -0.00004 2.10566 D16 2.06391 -0.00000 -0.00005 -0.00003 -0.00007 2.06384 D17 -2.10570 0.00000 -0.00004 0.00008 0.00004 -2.10566 D18 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.69434 0.00000 0.00039 0.00014 0.00053 -0.69380 D20 -2.86487 0.00002 0.00042 0.00020 0.00063 -2.86424 D21 1.33684 0.00002 0.00057 0.00018 0.00075 1.33759 D22 -3.08897 0.00000 -0.00034 0.00002 -0.00031 -3.08928 D23 -0.99693 0.00001 -0.00029 0.00011 -0.00019 -0.99712 D24 1.09855 0.00000 -0.00028 0.00004 -0.00024 1.09831 D25 -1.03360 -0.00000 -0.00031 0.00006 -0.00024 -1.03384 D26 1.05844 0.00000 -0.00026 0.00014 -0.00012 1.05832 D27 -3.12926 -0.00000 -0.00025 0.00008 -0.00017 -3.12943 D28 1.03968 -0.00001 -0.00031 -0.00010 -0.00040 1.03928 D29 3.13172 -0.00000 -0.00026 -0.00001 -0.00028 3.13144 D30 -1.05598 -0.00000 -0.00025 -0.00008 -0.00033 -1.05631 D31 2.86487 -0.00002 -0.00042 -0.00020 -0.00063 2.86424 D32 0.69434 -0.00000 -0.00039 -0.00014 -0.00053 0.69380 D33 -1.33684 -0.00002 -0.00057 -0.00018 -0.00075 -1.33759 D34 1.03360 0.00000 0.00031 -0.00006 0.00024 1.03384 D35 3.12926 0.00000 0.00025 -0.00008 0.00017 3.12943 D36 -1.05844 -0.00000 0.00026 -0.00014 0.00012 -1.05832 D37 3.08897 -0.00000 0.00034 -0.00002 0.00031 3.08928 D38 -1.09855 -0.00000 0.00028 -0.00004 0.00024 -1.09831 D39 0.99693 -0.00001 0.00029 -0.00011 0.00019 0.99712 D40 -1.03968 0.00001 0.00031 0.00010 0.00040 -1.03928 D41 1.05598 0.00000 0.00025 0.00008 0.00033 1.05631 D42 -3.13172 0.00000 0.00026 0.00001 0.00028 -3.13144 D43 -0.40506 0.00001 0.00025 0.00008 0.00033 -0.40473 D44 -2.53493 0.00000 0.00011 0.00006 0.00017 -2.53476 D45 1.66755 -0.00000 0.00022 -0.00005 0.00017 1.66772 D46 -2.50055 -0.00000 0.00021 0.00002 0.00023 -2.50033 D47 1.65277 -0.00001 0.00007 -0.00001 0.00006 1.65283 D48 -0.42794 -0.00001 0.00018 -0.00011 0.00007 -0.42788 D49 1.62332 -0.00000 0.00040 -0.00010 0.00030 1.62362 D50 -0.50654 -0.00000 0.00026 -0.00012 0.00014 -0.50641 D51 -2.58725 -0.00001 0.00036 -0.00022 0.00014 -2.58711 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001183 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-5.382671D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5479 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5494 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0948 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4279 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5193 -DE/DX = 0.0 ! ! R7 R(2,17) 1.1051 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4279 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5193 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5479 -DE/DX = 0.0 ! ! R11 R(4,12) 1.1051 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0948 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0959 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0957 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0948 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0956 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0948 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0957 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0959 -DE/DX = 0.0 ! ! A1 A(2,1,9) 103.8182 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.6115 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.1467 -DE/DX = 0.0 ! ! A4 A(9,1,18) 113.0088 -DE/DX = 0.0 ! ! A5 A(9,1,19) 110.8704 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.4075 -DE/DX = 0.0 ! ! A7 A(1,2,3) 104.8488 -DE/DX = 0.0 ! ! A8 A(1,2,13) 115.613 -DE/DX = 0.0 ! ! A9 A(1,2,17) 108.9395 -DE/DX = 0.0 ! ! A10 A(3,2,13) 109.0175 -DE/DX = 0.0 ! ! A11 A(3,2,17) 108.7074 -DE/DX = 0.0 ! ! A12 A(13,2,17) 109.4611 -DE/DX = 0.0 ! ! A13 A(2,3,4) 106.5409 -DE/DX = 0.0 ! ! A14 A(3,4,5) 109.0175 -DE/DX = 0.0 ! ! A15 A(3,4,9) 104.8488 -DE/DX = 0.0 ! ! A16 A(3,4,12) 108.7074 -DE/DX = 0.0 ! ! A17 A(5,4,9) 115.613 -DE/DX = 0.0 ! ! A18 A(5,4,12) 109.4611 -DE/DX = 0.0 ! ! A19 A(9,4,12) 108.9395 -DE/DX = 0.0 ! ! A20 A(4,5,6) 110.7169 -DE/DX = 0.0 ! ! A21 A(4,5,7) 110.5794 -DE/DX = 0.0 ! ! A22 A(4,5,8) 110.2605 -DE/DX = 0.0 ! ! A23 A(6,5,7) 108.3272 -DE/DX = 0.0 ! ! A24 A(6,5,8) 108.3271 -DE/DX = 0.0 ! ! A25 A(7,5,8) 108.5564 -DE/DX = 0.0 ! ! A26 A(1,9,4) 103.8182 -DE/DX = 0.0 ! ! A27 A(1,9,10) 113.0088 -DE/DX = 0.0 ! ! A28 A(1,9,11) 110.8704 -DE/DX = 0.0 ! ! A29 A(4,9,10) 111.6115 -DE/DX = 0.0 ! ! A30 A(4,9,11) 110.1467 -DE/DX = 0.0 ! ! A31 A(10,9,11) 107.4075 -DE/DX = 0.0 ! ! A32 A(2,13,14) 110.7169 -DE/DX = 0.0 ! ! A33 A(2,13,15) 110.2605 -DE/DX = 0.0 ! ! A34 A(2,13,16) 110.5794 -DE/DX = 0.0 ! ! A35 A(14,13,15) 108.3271 -DE/DX = 0.0 ! ! A36 A(14,13,16) 108.3272 -DE/DX = 0.0 ! ! A37 A(15,13,16) 108.5564 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 23.2083 -DE/DX = 0.0 ! ! D2 D(9,1,2,13) 143.2712 -DE/DX = 0.0 ! ! D3 D(9,1,2,17) -93.0095 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) 145.2406 -DE/DX = 0.0 ! ! D5 D(18,1,2,13) -94.6965 -DE/DX = 0.0 ! ! D6 D(18,1,2,17) 29.0228 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) -95.5437 -DE/DX = 0.0 ! ! D8 D(19,1,2,13) 24.5192 -DE/DX = 0.0 ! ! D9 D(19,1,2,17) 148.2385 -DE/DX = 0.0 ! ! D10 D(2,1,9,4) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) 121.099 -DE/DX = 0.0 ! ! D12 D(2,1,9,11) -118.2535 -DE/DX = 0.0 ! ! D13 D(18,1,9,4) -121.099 -DE/DX = 0.0 ! ! D14 D(18,1,9,10) 0.0 -DE/DX = 0.0 ! ! D15 D(18,1,9,11) 120.6475 -DE/DX = 0.0 ! ! D16 D(19,1,9,4) 118.2535 -DE/DX = 0.0 ! ! D17 D(19,1,9,10) -120.6475 -DE/DX = 0.0 ! ! D18 D(19,1,9,11) 0.0 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -39.7825 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) -164.1448 -DE/DX = 0.0 ! ! D21 D(17,2,3,4) 76.5953 -DE/DX = 0.0 ! ! D22 D(1,2,13,14) -176.985 -DE/DX = 0.0 ! ! D23 D(1,2,13,15) -57.1201 -DE/DX = 0.0 ! ! D24 D(1,2,13,16) 62.9423 -DE/DX = 0.0 ! ! D25 D(3,2,13,14) -59.2206 -DE/DX = 0.0 ! ! D26 D(3,2,13,15) 60.6442 -DE/DX = 0.0 ! ! D27 D(3,2,13,16) -179.2933 -DE/DX = 0.0 ! ! D28 D(17,2,13,14) 59.5693 -DE/DX = 0.0 ! ! D29 D(17,2,13,15) 179.4342 -DE/DX = 0.0 ! ! D30 D(17,2,13,16) -60.5034 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) 164.1448 -DE/DX = 0.0 ! ! D32 D(2,3,4,9) 39.7825 -DE/DX = 0.0 ! ! D33 D(2,3,4,12) -76.5953 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 59.2206 -DE/DX = 0.0 ! ! D35 D(3,4,5,7) 179.2933 -DE/DX = 0.0 ! ! D36 D(3,4,5,8) -60.6442 -DE/DX = 0.0 ! ! D37 D(9,4,5,6) 176.985 -DE/DX = 0.0 ! ! D38 D(9,4,5,7) -62.9423 -DE/DX = 0.0 ! ! D39 D(9,4,5,8) 57.1201 -DE/DX = 0.0 ! ! D40 D(12,4,5,6) -59.5693 -DE/DX = 0.0 ! ! D41 D(12,4,5,7) 60.5034 -DE/DX = 0.0 ! ! D42 D(12,4,5,8) -179.4342 -DE/DX = 0.0 ! ! D43 D(3,4,9,1) -23.2083 -DE/DX = 0.0 ! ! D44 D(3,4,9,10) -145.2406 -DE/DX = 0.0 ! ! D45 D(3,4,9,11) 95.5437 -DE/DX = 0.0 ! ! D46 D(5,4,9,1) -143.2712 -DE/DX = 0.0 ! ! D47 D(5,4,9,10) 94.6965 -DE/DX = 0.0 ! ! D48 D(5,4,9,11) -24.5192 -DE/DX = 0.0 ! ! D49 D(12,4,9,1) 93.0095 -DE/DX = 0.0 ! ! D50 D(12,4,9,10) -29.0228 -DE/DX = 0.0 ! ! D51 D(12,4,9,11) -148.2385 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042481 -0.032838 -0.032459 2 6 0 -0.100354 -0.007658 1.514194 3 8 0 1.251440 -0.195576 1.934071 4 6 0 1.817516 -1.170560 1.057759 5 6 0 3.330908 -1.132536 1.186348 6 1 0 3.637387 -1.339952 2.216748 7 1 0 3.792013 -1.881288 0.532330 8 1 0 3.710774 -0.143655 0.906336 9 6 0 1.255815 -0.820061 -0.341441 10 1 0 1.078940 -1.718486 -0.941591 11 1 0 1.970080 -0.195363 -0.889173 12 1 0 1.447931 -2.169353 1.352731 13 6 0 -0.636717 1.273237 2.130605 14 1 0 -0.592851 1.225057 3.223504 15 1 0 -0.041865 2.131761 1.799427 16 1 0 -1.679172 1.436170 1.834420 17 1 0 -0.702803 -0.865254 1.864585 18 1 0 -0.936502 -0.496421 -0.461935 19 1 0 0.017661 0.988488 -0.424516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547940 0.000000 3 O 2.359651 1.427921 0.000000 4 C 2.437740 2.288864 1.427921 0.000000 5 C 3.751611 3.625796 2.400244 1.519322 0.000000 6 H 4.506541 4.029802 2.661249 2.164228 1.094840 7 H 4.294077 4.430019 3.355744 2.163296 1.095895 8 H 3.870470 3.861695 2.665945 2.159141 1.095714 9 C 1.549440 2.437740 2.359651 1.547940 2.595725 10 H 2.219351 3.216916 3.258595 2.200708 3.153224 11 H 2.193348 3.177751 2.913271 2.182849 2.652911 12 H 2.950386 2.663867 2.066969 1.105074 2.155987 13 C 2.595725 1.519322 2.400244 3.625796 4.735126 14 H 3.533624 2.164228 2.661249 4.029802 5.010403 15 H 2.835717 2.159141 2.665945 3.861695 4.733613 16 H 2.884784 2.163296 3.355744 4.430019 5.667377 17 H 2.174331 1.105074 2.066969 2.663867 4.099058 18 H 1.094821 2.200708 3.258595 3.216916 4.618687 19 H 1.095642 2.182849 2.913271 3.177751 4.251027 6 7 8 9 10 6 H 0.000000 7 H 1.776012 0.000000 8 H 1.775864 1.779283 0.000000 9 C 3.533624 2.884784 2.835717 0.000000 10 H 4.082162 3.091879 3.580709 1.094821 0.000000 11 H 3.706311 2.860499 2.501308 1.095642 1.765441 12 H 2.495627 2.500152 3.069720 2.174331 2.367139 13 C 5.010403 5.667377 4.733613 3.751611 4.618687 14 H 5.048539 6.009895 5.075809 4.506541 5.367248 15 H 5.075809 5.692865 4.478552 3.870470 4.857343 16 H 6.009895 6.529536 5.692865 4.294077 5.026458 17 H 4.380252 4.796936 4.573687 2.950386 3.431797 18 H 5.367248 5.026458 4.857343 2.219351 2.405311 19 H 5.049784 4.837034 4.085584 2.193348 2.953199 11 12 13 14 15 11 H 0.000000 12 H 3.032393 0.000000 13 C 4.251027 4.099058 0.000000 14 H 5.049784 4.380252 1.094840 0.000000 15 H 4.085584 4.573687 1.095714 1.775864 0.000000 16 H 4.837034 4.796936 1.095895 1.776012 1.779283 17 H 3.895669 2.566773 2.155987 2.495627 3.069720 18 H 2.953199 3.431797 3.153224 4.082162 3.580709 19 H 2.330095 3.895669 2.652911 3.706311 2.501308 16 17 18 19 16 H 0.000000 17 H 2.500152 0.000000 18 H 3.091879 2.367139 0.000000 19 H 2.860499 3.032393 1.765441 0.000000 Stoichiometry C6H12O Framework group CS[SG(O),X(C6H12)] Deg. of freedom 26 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 1.022259 0.828763 0.774720 2 6 0 -0.344192 0.202470 1.144432 3 8 0 -0.716022 -0.566280 0.000000 4 6 0 -0.344192 0.202470 -1.144432 5 6 0 -0.344192 -0.698802 -2.367563 6 1 0 -1.334304 -1.139025 -2.524270 7 1 0 -0.073793 -0.130564 -3.264768 8 1 0 0.378286 -1.512533 -2.239276 9 6 0 1.022259 0.828763 -0.774720 10 1 0 1.135905 1.830057 -1.202655 11 1 0 1.838544 0.210901 -1.165048 12 1 0 -1.083806 1.011698 -1.283387 13 6 0 -0.344192 -0.698802 2.367563 14 1 0 -1.334304 -1.139025 2.524270 15 1 0 0.378286 -1.512533 2.239276 16 1 0 -0.073793 -0.130564 3.264768 17 1 0 -1.083806 1.011698 1.283387 18 1 0 1.135905 1.830057 1.202655 19 1 0 1.838544 0.210901 1.165048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8091797 2.0162284 1.5696163 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') 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Alpha occ. eigenvalues -- -19.13294 -10.22738 -10.22737 -10.17991 -10.17972 Alpha occ. eigenvalues -- -10.17192 -10.17192 -1.02595 -0.77520 -0.77342 Alpha occ. eigenvalues -- -0.70831 -0.63662 -0.57443 -0.57036 -0.48651 Alpha occ. eigenvalues -- -0.46937 -0.45307 -0.41496 -0.41474 -0.39890 Alpha occ. eigenvalues -- -0.37590 -0.37087 -0.35540 -0.33549 -0.32699 Alpha occ. eigenvalues -- -0.31537 -0.30772 -0.24541 Alpha virt. eigenvalues -- 0.08617 0.11057 0.11093 0.14193 0.14497 Alpha virt. eigenvalues -- 0.15265 0.16022 0.17129 0.17318 0.17897 Alpha virt. eigenvalues -- 0.19141 0.20306 0.20759 0.23167 0.24162 Alpha virt. eigenvalues -- 0.25141 0.27501 0.30003 0.34479 0.50697 Alpha virt. eigenvalues -- 0.52263 0.55059 0.55677 0.56729 0.57746 Alpha virt. eigenvalues -- 0.58403 0.61208 0.61955 0.64158 0.66119 Alpha virt. eigenvalues -- 0.68936 0.70993 0.72846 0.77946 0.80247 Alpha virt. eigenvalues -- 0.80960 0.83218 0.86224 0.86502 0.89426 Alpha virt. eigenvalues -- 0.89443 0.90306 0.90357 0.91197 0.92409 Alpha virt. eigenvalues -- 0.94683 0.94755 0.97994 0.98143 1.08718 Alpha virt. eigenvalues -- 1.09946 1.13638 1.27363 1.28501 1.34077 Alpha virt. eigenvalues -- 1.39510 1.39894 1.44810 1.46550 1.61208 Alpha virt. eigenvalues -- 1.69868 1.70820 1.77280 1.77524 1.82957 Alpha virt. eigenvalues -- 1.83462 1.89641 1.89927 1.95853 1.97065 Alpha virt. eigenvalues -- 1.97983 2.02288 2.03819 2.10745 2.13365 Alpha virt. eigenvalues -- 2.13424 2.16890 2.17805 2.23076 2.23869 Alpha virt. eigenvalues -- 2.28458 2.31286 2.34494 2.43851 2.45710 Alpha virt. eigenvalues -- 2.50833 2.55020 2.56655 2.63172 2.70220 Alpha virt. eigenvalues -- 2.74799 2.77930 2.82978 3.04176 3.97353 Alpha virt. eigenvalues -- 4.15912 4.20222 4.26626 4.37435 4.57024 Alpha virt. eigenvalues -- 4.65816 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.151461 0.358944 -0.059054 -0.068646 0.004203 -0.000171 2 C 0.358944 4.702985 0.245537 -0.035108 0.006392 -0.000111 3 O -0.059054 0.245537 8.289699 0.245537 -0.046066 0.000236 4 C -0.068646 -0.035108 0.245537 4.702985 0.384600 -0.024994 5 C 0.004203 0.006392 -0.046066 0.384600 5.118199 0.368937 6 H -0.000171 -0.000111 0.000236 -0.024994 0.368937 0.559331 7 H 0.000127 -0.000250 0.003080 -0.026014 0.357373 -0.029716 8 H -0.000018 0.000123 0.001922 -0.028729 0.364672 -0.030146 9 C 0.367501 -0.068646 -0.059054 0.358944 -0.033214 0.005330 10 H -0.027932 0.003392 0.003104 -0.020960 0.002057 -0.000212 11 H -0.029957 0.002728 0.002156 -0.034293 -0.009102 0.000094 12 H -0.003045 -0.004251 -0.046168 0.365597 -0.056805 -0.005100 13 C -0.033214 0.384600 -0.046066 0.006392 -0.000381 0.000008 14 H 0.005330 -0.024994 0.000236 -0.000111 0.000008 0.000003 15 H -0.009402 -0.028729 0.001922 0.000123 -0.000013 -0.000001 16 H -0.002682 -0.026014 0.003080 -0.000250 0.000003 0.000000 17 H -0.068568 0.365597 -0.046168 -0.004251 -0.000199 -0.000041 18 H 0.349478 -0.020960 0.003104 0.003392 -0.000147 0.000003 19 H 0.365051 -0.034293 0.002156 0.002728 -0.000105 0.000002 7 8 9 10 11 12 1 C 0.000127 -0.000018 0.367501 -0.027932 -0.029957 -0.003045 2 C -0.000250 0.000123 -0.068646 0.003392 0.002728 -0.004251 3 O 0.003080 0.001922 -0.059054 0.003104 0.002156 -0.046168 4 C -0.026014 -0.028729 0.358944 -0.020960 -0.034293 0.365597 5 C 0.357373 0.364672 -0.033214 0.002057 -0.009102 -0.056805 6 H -0.029716 -0.030146 0.005330 -0.000212 0.000094 -0.005100 7 H 0.582046 -0.027384 -0.002682 0.000529 0.000301 0.001205 8 H -0.027384 0.565317 -0.009402 0.000071 0.006615 0.006435 9 C -0.002682 -0.009402 5.151461 0.349478 0.365051 -0.068568 10 H 0.000529 0.000071 0.349478 0.594475 -0.035867 -0.002844 11 H 0.000301 0.006615 0.365051 -0.035867 0.590504 0.006131 12 H 0.001205 0.006435 -0.068568 -0.002844 0.006131 0.687846 13 C 0.000003 -0.000013 0.004203 -0.000147 -0.000105 -0.000199 14 H 0.000000 -0.000001 -0.000171 0.000003 0.000002 -0.000041 15 H 0.000001 0.000013 -0.000018 0.000004 -0.000007 0.000041 16 H -0.000000 0.000001 0.000127 -0.000002 0.000002 0.000025 17 H 0.000025 0.000041 -0.003045 0.000700 -0.000013 0.010447 18 H -0.000002 0.000004 -0.027932 -0.007222 0.004133 0.000700 19 H 0.000002 -0.000007 -0.029957 0.004133 -0.010488 -0.000013 13 14 15 16 17 18 1 C -0.033214 0.005330 -0.009402 -0.002682 -0.068568 0.349478 2 C 0.384600 -0.024994 -0.028729 -0.026014 0.365597 -0.020960 3 O -0.046066 0.000236 0.001922 0.003080 -0.046168 0.003104 4 C 0.006392 -0.000111 0.000123 -0.000250 -0.004251 0.003392 5 C -0.000381 0.000008 -0.000013 0.000003 -0.000199 -0.000147 6 H 0.000008 0.000003 -0.000001 0.000000 -0.000041 0.000003 7 H 0.000003 0.000000 0.000001 -0.000000 0.000025 -0.000002 8 H -0.000013 -0.000001 0.000013 0.000001 0.000041 0.000004 9 C 0.004203 -0.000171 -0.000018 0.000127 -0.003045 -0.027932 10 H -0.000147 0.000003 0.000004 -0.000002 0.000700 -0.007222 11 H -0.000105 0.000002 -0.000007 0.000002 -0.000013 0.004133 12 H -0.000199 -0.000041 0.000041 0.000025 0.010447 0.000700 13 C 5.118199 0.368937 0.364672 0.357373 -0.056805 0.002057 14 H 0.368937 0.559331 -0.030146 -0.029716 -0.005100 -0.000212 15 H 0.364672 -0.030146 0.565317 -0.027384 0.006435 0.000071 16 H 0.357373 -0.029716 -0.027384 0.582046 0.001205 0.000529 17 H -0.056805 -0.005100 0.006435 0.001205 0.687846 -0.002844 18 H 0.002057 -0.000212 0.000071 0.000529 -0.002844 0.594475 19 H -0.009102 0.000094 0.006615 0.000301 0.006131 -0.035867 19 1 C 0.365051 2 C -0.034293 3 O 0.002156 4 C 0.002728 5 C -0.000105 6 H 0.000002 7 H 0.000002 8 H -0.000007 9 C -0.029957 10 H 0.004133 11 H -0.010488 12 H -0.000013 13 C -0.009102 14 H 0.000094 15 H 0.006615 16 H 0.000301 17 H 0.006131 18 H -0.035867 19 H 0.590504 Mulliken charges: 1 1 C -0.299405 2 C 0.173057 3 O -0.499193 4 C 0.173057 5 C -0.460413 6 H 0.156550 7 H 0.141356 8 H 0.150486 9 C -0.299405 10 H 0.137241 11 H 0.142115 12 H 0.108609 13 C -0.460413 14 H 0.156550 15 H 0.150486 16 H 0.141356 17 H 0.108609 18 H 0.137241 19 H 0.142115 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020049 2 C 0.281666 3 O -0.499193 4 C 0.281666 5 C -0.012021 9 C -0.020049 13 C -0.012021 Electronic spatial extent (au): = 853.2617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7444 Y= 1.0797 Z= 0.0000 Tot= 1.3114 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.1637 YY= -44.9199 ZZ= -42.1572 XY= -1.0707 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0834 YY= -0.8396 ZZ= 1.9231 XY= -1.0707 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8659 YYY= -0.6294 ZZZ= 0.0000 XYY= 0.0663 XXY= -1.7583 XXZ= 0.0000 XZZ= -2.3668 YZZ= -0.3831 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -209.9011 YYYY= -199.4504 ZZZZ= -745.0275 XXXY= -49.7994 XXXZ= 0.0000 YYYX= -48.2684 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -68.1538 XXZZ= -157.4623 YYZZ= -157.2810 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -14.0482 N-N= 3.303225917179D+02 E-N=-1.383151499130D+03 KE= 3.081371100608D+02 Symmetry A' KE= 1.891711395471D+02 Symmetry A" KE= 1.189659705137D+02 B after Tr= 0.021623 0.027013 0.022032 Rot= 0.999974 0.006047 -0.003666 -0.001439 Ang= 0.83 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 C,4,B8,3,A7,2,D6,0 H,9,B9,4,A8,3,D7,0 H,9,B10,4,A9,3,D8,0 H,4,B11,3,A10,2,D9,0 C,2,B12,1,A11,9,D10,0 H,13,B13,2,A12,1,D11,0 H,13,B14,2,A13,1,D12,0 H,13,B15,2,A14,1,D13,0 H,2,B16,1,A15,9,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.54793977 B2=1.42792093 B3=1.42792093 B4=1.51932179 B5=1.09484028 B6=1.0958953 B7=1.09571415 B8=1.54793977 B9=1.09482105 B10=1.095642 B11=1.10507433 B12=1.51932179 B13=1.09484028 B14=1.09571415 B15=1.0958953 B16=1.10507433 B17=1.09482105 B18=1.095642 A1=104.8487649 A2=106.54093393 A3=109.01752315 A4=110.71687624 A5=110.57940556 A6=110.26046276 A7=104.8487649 A8=111.61150288 A9=110.14669648 A10=108.70741145 A11=115.61296176 A12=110.71687624 A13=110.26046276 A14=110.57940556 A15=108.93948148 A16=111.61150288 A17=110.14669648 D1=-39.78251722 D2=164.14477336 D3=59.22063943 D4=179.29334546 D5=-60.64424406 D6=39.78251722 D7=-145.24061315 D8=95.54368604 D9=-76.59533561 D10=143.27121466 D11=-176.98499024 D12=-57.12010675 D13=62.94230372 D14=-93.00947401 D15=145.24061315 D16=-95.54368604 1\1\GINC-COMPUTE-1-0\FOpt\RB3LYP\6-31G(d)\C6H12O1\AVANAARTSEN\02-Feb-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\2,5-dimethyloxola ne\\0,1\C,-0.0424810369,-0.0328376653,-0.0324585539\C,-0.1003544542,-0 .0076577589,1.5141940128\O,1.2514399117,-0.1955760646,1.9340712408\C,1 .8175156624,-1.1705601448,1.0577593832\C,3.3309084715,-1.1325359166,1. 186348122\H,3.6373870749,-1.3399520022,2.2167483707\H,3.79201304,-1.88 12881326,0.532330375\H,3.7107741404,-0.143655464,0.9063355999\C,1.2558 153625,-0.8200609331,-0.3414406018\H,1.078939957,-1.7184863972,-0.9415 905022\H,1.9700796202,-0.195363078,-0.8891727824\H,1.4479307158,-2.169 3534272,1.3527309262\C,-0.6367165728,1.2732373369,2.1306046969\H,-0.59 28513019,1.2250570975,3.2235043913\H,-0.0418645106,2.1317605836,1.7994 274823\H,-1.6791722683,1.43617033,1.8344198221\H,-0.702803018,-0.86525 39635,1.8645848555\H,-0.9365021456,-0.496421144,-0.461934679\H,0.01766 14697,0.9884875414,-0.4245160532\\Version=ES64L-G16RevB.01\State=1-A'\ HF=-311.0895574\RMSD=7.179e-09\RMSF=1.442e-05\Dipole=-0.2114776,-0.177 7269,-0.4357855\Quadrupole=0.8724183,0.3978989,-1.2703171,-0.6463114,- 0.6951859,-0.0867387\PG=CS [SG(O1),X(C6H12)]\\@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 4 minutes 43.2 seconds. Elapsed time: 0 days 0 hours 4 minutes 43.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 2 19:22:21 2019. 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-5066/608501/Gau-15512.chk" ------------------- 2,5-dimethyloxolane ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0424810369,-0.0328376653,-0.0324585539 C,0,-0.1003544542,-0.0076577589,1.5141940128 O,0,1.2514399117,-0.1955760646,1.9340712408 C,0,1.8175156624,-1.1705601448,1.0577593832 C,0,3.3309084715,-1.1325359166,1.186348122 H,0,3.6373870749,-1.3399520022,2.2167483707 H,0,3.79201304,-1.8812881326,0.532330375 H,0,3.7107741404,-0.143655464,0.9063355999 C,0,1.2558153625,-0.8200609331,-0.3414406018 H,0,1.078939957,-1.7184863972,-0.9415905022 H,0,1.9700796202,-0.195363078,-0.8891727824 H,0,1.4479307158,-2.1693534272,1.3527309262 C,0,-0.6367165728,1.2732373369,2.1306046969 H,0,-0.5928513019,1.2250570975,3.2235043913 H,0,-0.0418645106,2.1317605836,1.7994274823 H,0,-1.6791722683,1.43617033,1.8344198221 H,0,-0.702803018,-0.8652539635,1.8645848555 H,0,-0.9365021456,-0.496421144,-0.461934679 H,0,0.0176614697,0.9884875414,-0.4245160532 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5479 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.5494 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0948 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0956 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4279 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5193 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.1051 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4279 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5193 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5479 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.1051 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0948 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0959 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0957 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0948 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.0956 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0948 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0957 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0959 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 103.8182 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 111.6115 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.1467 calculate D2E/DX2 analytically ! ! A4 A(9,1,18) 113.0088 calculate D2E/DX2 analytically ! ! A5 A(9,1,19) 110.8704 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 107.4075 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 104.8488 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 115.613 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 108.9395 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 109.0175 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 108.7074 calculate D2E/DX2 analytically ! ! A12 A(13,2,17) 109.4611 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 106.5409 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 109.0175 calculate D2E/DX2 analytically ! ! A15 A(3,4,9) 104.8488 calculate D2E/DX2 analytically ! ! A16 A(3,4,12) 108.7074 calculate D2E/DX2 analytically ! ! A17 A(5,4,9) 115.613 calculate D2E/DX2 analytically ! ! A18 A(5,4,12) 109.4611 calculate D2E/DX2 analytically ! ! A19 A(9,4,12) 108.9395 calculate D2E/DX2 analytically ! ! A20 A(4,5,6) 110.7169 calculate D2E/DX2 analytically ! ! A21 A(4,5,7) 110.5794 calculate D2E/DX2 analytically ! ! A22 A(4,5,8) 110.2605 calculate D2E/DX2 analytically ! ! A23 A(6,5,7) 108.3272 calculate D2E/DX2 analytically ! ! A24 A(6,5,8) 108.3271 calculate D2E/DX2 analytically ! ! A25 A(7,5,8) 108.5564 calculate D2E/DX2 analytically ! ! A26 A(1,9,4) 103.8182 calculate D2E/DX2 analytically ! ! A27 A(1,9,10) 113.0088 calculate D2E/DX2 analytically ! ! A28 A(1,9,11) 110.8704 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 111.6115 calculate D2E/DX2 analytically ! ! A30 A(4,9,11) 110.1467 calculate D2E/DX2 analytically ! ! A31 A(10,9,11) 107.4075 calculate D2E/DX2 analytically ! ! A32 A(2,13,14) 110.7169 calculate D2E/DX2 analytically ! ! A33 A(2,13,15) 110.2605 calculate D2E/DX2 analytically ! ! A34 A(2,13,16) 110.5794 calculate D2E/DX2 analytically ! ! A35 A(14,13,15) 108.3271 calculate D2E/DX2 analytically ! ! A36 A(14,13,16) 108.3272 calculate D2E/DX2 analytically ! ! A37 A(15,13,16) 108.5564 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 23.2083 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,13) 143.2712 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,17) -93.0095 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,3) 145.2406 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,13) -94.6965 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,17) 29.0228 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) -95.5437 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,13) 24.5192 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,17) 148.2385 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,4) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,10) 121.099 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,11) -118.2535 calculate D2E/DX2 analytically ! ! D13 D(18,1,9,4) -121.099 calculate D2E/DX2 analytically ! ! D14 D(18,1,9,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(18,1,9,11) 120.6475 calculate D2E/DX2 analytically ! ! D16 D(19,1,9,4) 118.2535 calculate D2E/DX2 analytically ! ! D17 D(19,1,9,10) -120.6475 calculate D2E/DX2 analytically ! ! D18 D(19,1,9,11) 0.0 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -39.7825 calculate D2E/DX2 analytically ! ! D20 D(13,2,3,4) -164.1448 calculate D2E/DX2 analytically ! ! D21 D(17,2,3,4) 76.5953 calculate D2E/DX2 analytically ! ! D22 D(1,2,13,14) -176.985 calculate D2E/DX2 analytically ! ! D23 D(1,2,13,15) -57.1201 calculate D2E/DX2 analytically ! ! D24 D(1,2,13,16) 62.9423 calculate D2E/DX2 analytically ! ! D25 D(3,2,13,14) -59.2206 calculate D2E/DX2 analytically ! ! D26 D(3,2,13,15) 60.6442 calculate D2E/DX2 analytically ! ! D27 D(3,2,13,16) -179.2933 calculate D2E/DX2 analytically ! ! D28 D(17,2,13,14) 59.5693 calculate D2E/DX2 analytically ! ! D29 D(17,2,13,15) 179.4342 calculate D2E/DX2 analytically ! ! D30 D(17,2,13,16) -60.5034 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,5) 164.1448 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,9) 39.7825 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,12) -76.5953 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 59.2206 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,7) 179.2933 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,8) -60.6442 calculate D2E/DX2 analytically ! ! D37 D(9,4,5,6) 176.985 calculate D2E/DX2 analytically ! ! D38 D(9,4,5,7) -62.9423 calculate D2E/DX2 analytically ! ! D39 D(9,4,5,8) 57.1201 calculate D2E/DX2 analytically ! ! D40 D(12,4,5,6) -59.5693 calculate D2E/DX2 analytically ! ! D41 D(12,4,5,7) 60.5034 calculate D2E/DX2 analytically ! ! D42 D(12,4,5,8) -179.4342 calculate D2E/DX2 analytically ! ! D43 D(3,4,9,1) -23.2083 calculate D2E/DX2 analytically ! ! D44 D(3,4,9,10) -145.2406 calculate D2E/DX2 analytically ! ! D45 D(3,4,9,11) 95.5437 calculate D2E/DX2 analytically ! ! D46 D(5,4,9,1) -143.2712 calculate D2E/DX2 analytically ! ! D47 D(5,4,9,10) 94.6965 calculate D2E/DX2 analytically ! ! D48 D(5,4,9,11) -24.5192 calculate D2E/DX2 analytically ! ! D49 D(12,4,9,1) 93.0095 calculate D2E/DX2 analytically ! ! D50 D(12,4,9,10) -29.0228 calculate D2E/DX2 analytically ! ! D51 D(12,4,9,11) -148.2385 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 -0.042481 -0.032838 -0.032459 2 6 0 -0.100354 -0.007658 1.514194 3 8 0 1.251440 -0.195576 1.934071 4 6 0 1.817516 -1.170560 1.057759 5 6 0 3.330908 -1.132536 1.186348 6 1 0 3.637387 -1.339952 2.216748 7 1 0 3.792013 -1.881288 0.532330 8 1 0 3.710774 -0.143655 0.906336 9 6 0 1.255815 -0.820061 -0.341441 10 1 0 1.078940 -1.718486 -0.941591 11 1 0 1.970080 -0.195363 -0.889173 12 1 0 1.447931 -2.169353 1.352731 13 6 0 -0.636717 1.273237 2.130605 14 1 0 -0.592851 1.225057 3.223504 15 1 0 -0.041865 2.131761 1.799427 16 1 0 -1.679172 1.436170 1.834420 17 1 0 -0.702803 -0.865254 1.864585 18 1 0 -0.936502 -0.496421 -0.461935 19 1 0 0.017661 0.988488 -0.424516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547940 0.000000 3 O 2.359651 1.427921 0.000000 4 C 2.437740 2.288864 1.427921 0.000000 5 C 3.751611 3.625796 2.400244 1.519322 0.000000 6 H 4.506541 4.029802 2.661249 2.164228 1.094840 7 H 4.294077 4.430019 3.355744 2.163296 1.095895 8 H 3.870470 3.861695 2.665945 2.159141 1.095714 9 C 1.549440 2.437740 2.359651 1.547940 2.595725 10 H 2.219351 3.216916 3.258595 2.200708 3.153224 11 H 2.193348 3.177751 2.913271 2.182849 2.652911 12 H 2.950386 2.663867 2.066969 1.105074 2.155987 13 C 2.595725 1.519322 2.400244 3.625796 4.735126 14 H 3.533624 2.164228 2.661249 4.029802 5.010403 15 H 2.835717 2.159141 2.665945 3.861695 4.733613 16 H 2.884784 2.163296 3.355744 4.430019 5.667377 17 H 2.174331 1.105074 2.066969 2.663867 4.099058 18 H 1.094821 2.200708 3.258595 3.216916 4.618687 19 H 1.095642 2.182849 2.913271 3.177751 4.251027 6 7 8 9 10 6 H 0.000000 7 H 1.776012 0.000000 8 H 1.775864 1.779283 0.000000 9 C 3.533624 2.884784 2.835717 0.000000 10 H 4.082162 3.091879 3.580709 1.094821 0.000000 11 H 3.706311 2.860499 2.501308 1.095642 1.765441 12 H 2.495627 2.500152 3.069720 2.174331 2.367139 13 C 5.010403 5.667377 4.733613 3.751611 4.618687 14 H 5.048539 6.009895 5.075809 4.506541 5.367248 15 H 5.075809 5.692865 4.478552 3.870470 4.857343 16 H 6.009895 6.529536 5.692865 4.294077 5.026458 17 H 4.380252 4.796936 4.573687 2.950386 3.431797 18 H 5.367248 5.026458 4.857343 2.219351 2.405311 19 H 5.049784 4.837034 4.085584 2.193348 2.953199 11 12 13 14 15 11 H 0.000000 12 H 3.032393 0.000000 13 C 4.251027 4.099058 0.000000 14 H 5.049784 4.380252 1.094840 0.000000 15 H 4.085584 4.573687 1.095714 1.775864 0.000000 16 H 4.837034 4.796936 1.095895 1.776012 1.779283 17 H 3.895669 2.566773 2.155987 2.495627 3.069720 18 H 2.953199 3.431797 3.153224 4.082162 3.580709 19 H 2.330095 3.895669 2.652911 3.706311 2.501308 16 17 18 19 16 H 0.000000 17 H 2.500152 0.000000 18 H 3.091879 2.367139 0.000000 19 H 2.860499 3.032393 1.765441 0.000000 Stoichiometry C6H12O Framework group CS[SG(O),X(C6H12)] Deg. of freedom 26 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 1.022259 0.828763 0.774720 2 6 0 -0.344192 0.202470 1.144432 3 8 0 -0.716022 -0.566280 0.000000 4 6 0 -0.344192 0.202470 -1.144432 5 6 0 -0.344192 -0.698802 -2.367563 6 1 0 -1.334304 -1.139025 -2.524270 7 1 0 -0.073793 -0.130564 -3.264768 8 1 0 0.378286 -1.512533 -2.239276 9 6 0 1.022259 0.828763 -0.774720 10 1 0 1.135905 1.830057 -1.202655 11 1 0 1.838544 0.210901 -1.165048 12 1 0 -1.083806 1.011698 -1.283387 13 6 0 -0.344192 -0.698802 2.367563 14 1 0 -1.334304 -1.139025 2.524270 15 1 0 0.378286 -1.512533 2.239276 16 1 0 -0.073793 -0.130564 3.264768 17 1 0 -1.083806 1.011698 1.283387 18 1 0 1.135905 1.830057 1.202655 19 1 0 1.838544 0.210901 1.165048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8091797 2.0162284 1.5696163 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 61 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 330.3225917179 Hartrees. NAtoms= 19 NActive= 19 NUniq= 10 SFac= 3.61D+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. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 2.46D-03 NBF= 68 61 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 68 61 Initial guess from the checkpoint file: "/scratch/webmo-5066/608501/Gau-15512.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=52760825. 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. SCF Done: E(RB3LYP) = -311.089557422 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 129 NOA= 28 NOB= 28 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1111111111111111111 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=52768652. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 8.57D-15 3.03D-09 XBig12= 3.94D+01 1.80D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 8.57D-15 3.03D-09 XBig12= 3.55D+00 3.61D-01. 33 vectors produced by pass 2 Test12= 8.57D-15 3.03D-09 XBig12= 4.99D-02 2.80D-02. 33 vectors produced by pass 3 Test12= 8.57D-15 3.03D-09 XBig12= 4.02D-04 4.73D-03. 33 vectors produced by pass 4 Test12= 8.57D-15 3.03D-09 XBig12= 1.18D-06 1.80D-04. 24 vectors produced by pass 5 Test12= 8.57D-15 3.03D-09 XBig12= 1.22D-09 4.81D-06. 6 vectors produced by pass 6 Test12= 8.57D-15 3.03D-09 XBig12= 1.04D-12 1.62D-07. 2 vectors produced by pass 7 Test12= 8.57D-15 3.03D-09 XBig12= 1.13D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 197 with 33 vectors. Isotropic polarizability for W= 0.000000 65.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13294 -10.22738 -10.22737 -10.17991 -10.17972 Alpha occ. eigenvalues -- -10.17192 -10.17192 -1.02595 -0.77520 -0.77342 Alpha occ. eigenvalues -- -0.70831 -0.63662 -0.57443 -0.57036 -0.48651 Alpha occ. eigenvalues -- -0.46937 -0.45307 -0.41496 -0.41474 -0.39890 Alpha occ. eigenvalues -- -0.37590 -0.37087 -0.35540 -0.33549 -0.32699 Alpha occ. eigenvalues -- -0.31537 -0.30772 -0.24541 Alpha virt. eigenvalues -- 0.08617 0.11057 0.11093 0.14193 0.14497 Alpha virt. eigenvalues -- 0.15265 0.16022 0.17129 0.17318 0.17897 Alpha virt. eigenvalues -- 0.19141 0.20306 0.20759 0.23167 0.24162 Alpha virt. eigenvalues -- 0.25141 0.27501 0.30003 0.34479 0.50697 Alpha virt. eigenvalues -- 0.52263 0.55059 0.55677 0.56729 0.57746 Alpha virt. eigenvalues -- 0.58403 0.61208 0.61955 0.64159 0.66119 Alpha virt. eigenvalues -- 0.68936 0.70993 0.72846 0.77946 0.80247 Alpha virt. eigenvalues -- 0.80960 0.83218 0.86224 0.86502 0.89426 Alpha virt. eigenvalues -- 0.89443 0.90306 0.90357 0.91197 0.92409 Alpha virt. eigenvalues -- 0.94683 0.94755 0.97994 0.98143 1.08718 Alpha virt. eigenvalues -- 1.09946 1.13638 1.27363 1.28501 1.34077 Alpha virt. eigenvalues -- 1.39510 1.39894 1.44810 1.46550 1.61208 Alpha virt. eigenvalues -- 1.69868 1.70820 1.77280 1.77524 1.82957 Alpha virt. eigenvalues -- 1.83462 1.89641 1.89927 1.95853 1.97065 Alpha virt. eigenvalues -- 1.97983 2.02288 2.03819 2.10745 2.13365 Alpha virt. eigenvalues -- 2.13424 2.16890 2.17805 2.23076 2.23869 Alpha virt. eigenvalues -- 2.28458 2.31286 2.34494 2.43851 2.45710 Alpha virt. eigenvalues -- 2.50833 2.55020 2.56655 2.63172 2.70220 Alpha virt. eigenvalues -- 2.74799 2.77930 2.82978 3.04176 3.97353 Alpha virt. eigenvalues -- 4.15912 4.20222 4.26626 4.37435 4.57024 Alpha virt. eigenvalues -- 4.65816 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.151461 0.358944 -0.059054 -0.068646 0.004203 -0.000171 2 C 0.358944 4.702985 0.245537 -0.035108 0.006392 -0.000111 3 O -0.059054 0.245537 8.289699 0.245537 -0.046066 0.000236 4 C -0.068646 -0.035108 0.245537 4.702985 0.384600 -0.024994 5 C 0.004203 0.006392 -0.046066 0.384600 5.118198 0.368937 6 H -0.000171 -0.000111 0.000236 -0.024994 0.368937 0.559331 7 H 0.000127 -0.000250 0.003080 -0.026014 0.357373 -0.029716 8 H -0.000018 0.000123 0.001922 -0.028729 0.364672 -0.030146 9 C 0.367501 -0.068646 -0.059054 0.358944 -0.033214 0.005330 10 H -0.027932 0.003392 0.003104 -0.020960 0.002057 -0.000212 11 H -0.029957 0.002728 0.002156 -0.034293 -0.009102 0.000094 12 H -0.003045 -0.004251 -0.046168 0.365597 -0.056805 -0.005100 13 C -0.033214 0.384600 -0.046066 0.006392 -0.000381 0.000008 14 H 0.005330 -0.024994 0.000236 -0.000111 0.000008 0.000003 15 H -0.009402 -0.028729 0.001922 0.000123 -0.000013 -0.000001 16 H -0.002682 -0.026014 0.003080 -0.000250 0.000003 0.000000 17 H -0.068568 0.365597 -0.046168 -0.004251 -0.000199 -0.000041 18 H 0.349478 -0.020960 0.003104 0.003392 -0.000147 0.000003 19 H 0.365051 -0.034293 0.002156 0.002728 -0.000105 0.000002 7 8 9 10 11 12 1 C 0.000127 -0.000018 0.367501 -0.027932 -0.029957 -0.003045 2 C -0.000250 0.000123 -0.068646 0.003392 0.002728 -0.004251 3 O 0.003080 0.001922 -0.059054 0.003104 0.002156 -0.046168 4 C -0.026014 -0.028729 0.358944 -0.020960 -0.034293 0.365597 5 C 0.357373 0.364672 -0.033214 0.002057 -0.009102 -0.056805 6 H -0.029716 -0.030146 0.005330 -0.000212 0.000094 -0.005100 7 H 0.582046 -0.027384 -0.002682 0.000529 0.000301 0.001205 8 H -0.027384 0.565317 -0.009402 0.000071 0.006615 0.006435 9 C -0.002682 -0.009402 5.151461 0.349478 0.365051 -0.068568 10 H 0.000529 0.000071 0.349478 0.594475 -0.035867 -0.002844 11 H 0.000301 0.006615 0.365051 -0.035867 0.590504 0.006131 12 H 0.001205 0.006435 -0.068568 -0.002844 0.006131 0.687846 13 C 0.000003 -0.000013 0.004203 -0.000147 -0.000105 -0.000199 14 H 0.000000 -0.000001 -0.000171 0.000003 0.000002 -0.000041 15 H 0.000001 0.000013 -0.000018 0.000004 -0.000007 0.000041 16 H -0.000000 0.000001 0.000127 -0.000002 0.000002 0.000025 17 H 0.000025 0.000041 -0.003045 0.000700 -0.000013 0.010447 18 H -0.000002 0.000004 -0.027932 -0.007222 0.004133 0.000700 19 H 0.000002 -0.000007 -0.029957 0.004133 -0.010488 -0.000013 13 14 15 16 17 18 1 C -0.033214 0.005330 -0.009402 -0.002682 -0.068568 0.349478 2 C 0.384600 -0.024994 -0.028729 -0.026014 0.365597 -0.020960 3 O -0.046066 0.000236 0.001922 0.003080 -0.046168 0.003104 4 C 0.006392 -0.000111 0.000123 -0.000250 -0.004251 0.003392 5 C -0.000381 0.000008 -0.000013 0.000003 -0.000199 -0.000147 6 H 0.000008 0.000003 -0.000001 0.000000 -0.000041 0.000003 7 H 0.000003 0.000000 0.000001 -0.000000 0.000025 -0.000002 8 H -0.000013 -0.000001 0.000013 0.000001 0.000041 0.000004 9 C 0.004203 -0.000171 -0.000018 0.000127 -0.003045 -0.027932 10 H -0.000147 0.000003 0.000004 -0.000002 0.000700 -0.007222 11 H -0.000105 0.000002 -0.000007 0.000002 -0.000013 0.004133 12 H -0.000199 -0.000041 0.000041 0.000025 0.010447 0.000700 13 C 5.118198 0.368937 0.364672 0.357373 -0.056805 0.002057 14 H 0.368937 0.559331 -0.030146 -0.029716 -0.005100 -0.000212 15 H 0.364672 -0.030146 0.565317 -0.027384 0.006435 0.000071 16 H 0.357373 -0.029716 -0.027384 0.582046 0.001205 0.000529 17 H -0.056805 -0.005100 0.006435 0.001205 0.687846 -0.002844 18 H 0.002057 -0.000212 0.000071 0.000529 -0.002844 0.594475 19 H -0.009102 0.000094 0.006615 0.000301 0.006131 -0.035867 19 1 C 0.365051 2 C -0.034293 3 O 0.002156 4 C 0.002728 5 C -0.000105 6 H 0.000002 7 H 0.000002 8 H -0.000007 9 C -0.029957 10 H 0.004133 11 H -0.010488 12 H -0.000013 13 C -0.009102 14 H 0.000094 15 H 0.006615 16 H 0.000301 17 H 0.006131 18 H -0.035867 19 H 0.590504 Mulliken charges: 1 1 C -0.299405 2 C 0.173058 3 O -0.499193 4 C 0.173058 5 C -0.460413 6 H 0.156550 7 H 0.141356 8 H 0.150486 9 C -0.299405 10 H 0.137241 11 H 0.142115 12 H 0.108609 13 C -0.460413 14 H 0.156550 15 H 0.150486 16 H 0.141356 17 H 0.108609 18 H 0.137241 19 H 0.142115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020049 2 C 0.281666 3 O -0.499193 4 C 0.281666 5 C -0.012021 9 C -0.020049 13 C -0.012021 APT charges: 1 1 C 0.039164 2 C 0.542993 3 O -0.760773 4 C 0.542993 5 C 0.052136 6 H -0.017415 7 H -0.022161 8 H -0.015509 9 C 0.039164 10 H -0.038327 11 H -0.039268 12 H -0.121226 13 C 0.052136 14 H -0.017415 15 H -0.015509 16 H -0.022161 17 H -0.121226 18 H -0.038327 19 H -0.039268 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.038432 2 C 0.421767 3 O -0.760773 4 C 0.421767 5 C -0.002949 9 C -0.038432 13 C -0.002949 Electronic spatial extent (au): = 853.2618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7444 Y= 1.0797 Z= 0.0000 Tot= 1.3114 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.1637 YY= -44.9199 ZZ= -42.1572 XY= -1.0707 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0834 YY= -0.8396 ZZ= 1.9231 XY= -1.0707 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8659 YYY= -0.6294 ZZZ= 0.0000 XYY= 0.0663 XXY= -1.7583 XXZ= 0.0000 XZZ= -2.3668 YZZ= -0.3831 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -209.9011 YYYY= -199.4504 ZZZZ= -745.0276 XXXY= -49.7994 XXXZ= 0.0000 YYYX= -48.2684 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -68.1539 XXZZ= -157.4623 YYZZ= -157.2811 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -14.0482 N-N= 3.303225917179D+02 E-N=-1.383151492346D+03 KE= 3.081371083185D+02 Symmetry A' KE= 1.891711385805D+02 Symmetry A" KE= 1.189659697380D+02 Exact polarizability: 59.952 1.904 60.415 0.000 -0.000 75.008 Approx polarizability: 83.689 -0.227 86.740 -0.000 -0.000 89.370 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 --- -6.1668 0.0001 0.0010 0.0010 3.2149 5.0471 Low frequencies --- 36.8217 129.9329 233.1837 Diagonal vibrational polarizability: 4.8208532 2.3988025 5.3930291 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 -- 36.7477 129.9327 233.1837 Red. masses -- 1.7956 3.0493 1.2246 Frc consts -- 0.0014 0.0303 0.0392 IR Inten -- 0.0114 2.0162 0.3271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 0.02 -0.01 0.02 -0.00 -0.03 -0.01 -0.00 2 6 -0.04 -0.00 0.01 -0.01 0.05 0.04 -0.02 -0.02 -0.00 3 8 0.00 -0.00 -0.01 -0.18 0.19 0.00 -0.02 -0.04 0.00 4 6 0.04 0.00 0.01 -0.01 0.05 -0.04 -0.02 -0.02 0.00 5 6 -0.06 0.04 -0.02 0.10 -0.15 0.10 0.05 0.05 -0.04 6 1 -0.11 0.15 -0.03 0.10 -0.12 0.04 -0.01 0.30 -0.36 7 1 -0.01 0.04 -0.01 0.27 -0.32 0.04 0.45 0.04 0.07 8 1 -0.14 -0.04 -0.05 0.04 -0.17 0.35 -0.18 -0.13 0.11 9 6 0.08 -0.14 0.02 -0.01 0.02 0.00 -0.03 -0.01 0.00 10 1 0.31 -0.25 -0.17 0.01 0.02 0.01 -0.04 -0.02 -0.00 11 1 0.01 -0.38 0.23 -0.01 0.01 0.01 -0.03 -0.01 0.00 12 1 0.11 0.07 0.04 0.04 0.06 -0.24 -0.03 -0.02 0.01 13 6 0.06 -0.04 -0.02 0.10 -0.15 -0.10 0.05 0.05 0.04 14 1 0.11 -0.15 -0.03 0.10 -0.12 -0.04 -0.01 0.30 0.36 15 1 0.14 0.04 -0.05 0.04 -0.17 -0.35 -0.18 -0.13 -0.11 16 1 0.01 -0.04 -0.01 0.27 -0.32 -0.04 0.45 0.04 -0.07 17 1 -0.11 -0.07 0.04 0.04 0.06 0.24 -0.03 -0.02 -0.01 18 1 -0.31 0.25 -0.17 0.01 0.02 -0.01 -0.04 -0.02 0.00 19 1 -0.01 0.38 0.23 -0.01 0.01 -0.01 -0.03 -0.01 -0.00 4 5 6 A" A' A" Frequencies -- 240.0546 279.1164 358.3801 Red. masses -- 1.0265 2.0072 2.2210 Frc consts -- 0.0349 0.0921 0.1681 IR Inten -- 0.0170 1.3665 0.7127 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.02 0.08 0.01 0.07 0.08 -0.08 2 6 0.01 -0.00 0.00 0.04 0.01 -0.01 0.10 0.04 0.06 3 8 0.00 -0.00 0.01 0.14 -0.02 0.00 -0.00 -0.00 0.10 4 6 -0.01 0.00 0.00 0.04 0.01 0.01 -0.10 -0.04 0.06 5 6 -0.00 0.00 0.01 -0.12 -0.07 0.07 0.10 0.06 -0.01 6 1 -0.09 0.29 -0.25 -0.23 0.20 0.07 0.20 -0.07 -0.24 7 1 0.40 -0.09 0.07 0.10 -0.25 0.02 0.16 0.23 0.11 8 1 -0.28 -0.21 0.20 -0.37 -0.27 0.21 0.22 0.17 -0.02 9 6 -0.02 0.01 -0.01 0.02 0.08 -0.01 -0.07 -0.08 -0.08 10 1 -0.04 0.02 0.00 -0.05 0.09 -0.00 -0.00 -0.14 -0.22 11 1 -0.01 0.04 -0.04 0.06 0.14 -0.01 -0.17 -0.21 -0.08 12 1 -0.02 0.00 0.01 0.01 -0.01 0.06 -0.14 -0.07 0.07 13 6 0.00 -0.00 0.01 -0.12 -0.07 -0.07 -0.10 -0.06 -0.01 14 1 0.09 -0.29 -0.25 -0.23 0.20 -0.07 -0.20 0.07 -0.24 15 1 0.28 0.21 0.20 -0.37 -0.27 -0.21 -0.22 -0.17 -0.02 16 1 -0.40 0.09 0.07 0.10 -0.25 -0.02 -0.16 -0.23 0.11 17 1 0.02 -0.00 0.01 0.01 -0.01 -0.06 0.14 0.07 0.07 18 1 0.04 -0.02 0.00 -0.05 0.09 0.00 0.00 0.14 -0.22 19 1 0.01 -0.04 -0.04 0.06 0.14 0.01 0.17 0.21 -0.08 7 8 9 A" A' A' Frequencies -- 456.3269 474.0113 599.8458 Red. masses -- 2.3220 2.5648 3.1112 Frc consts -- 0.2849 0.3395 0.6596 IR Inten -- 1.9022 1.7247 4.2770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.05 -0.03 -0.06 -0.01 -0.07 -0.03 0.04 2 6 -0.06 0.17 0.03 -0.08 0.07 -0.09 -0.07 0.09 0.13 3 8 0.00 -0.00 0.12 0.10 -0.08 -0.00 0.22 0.09 0.00 4 6 0.06 -0.17 0.03 -0.08 0.07 0.09 -0.07 0.09 -0.13 5 6 -0.03 -0.01 -0.12 0.03 0.06 0.17 -0.00 -0.06 -0.13 6 1 -0.07 0.12 -0.19 0.10 -0.07 0.12 0.03 -0.13 -0.14 7 1 -0.06 0.22 0.02 0.09 -0.02 0.14 0.04 -0.16 -0.18 8 1 -0.07 -0.10 -0.42 0.11 0.16 0.37 0.02 -0.01 0.02 9 6 0.00 -0.01 0.05 -0.03 -0.06 0.01 -0.07 -0.03 -0.04 10 1 -0.22 0.03 0.07 0.16 -0.11 -0.04 0.31 -0.09 -0.08 11 1 0.14 0.19 0.02 -0.17 -0.25 0.02 -0.22 -0.31 0.11 12 1 0.07 -0.17 -0.01 -0.13 0.05 0.22 -0.16 0.01 -0.14 13 6 0.03 0.01 -0.12 0.03 0.06 -0.17 -0.00 -0.06 0.13 14 1 0.07 -0.12 -0.19 0.10 -0.07 -0.12 0.03 -0.13 0.14 15 1 0.07 0.10 -0.42 0.11 0.16 -0.37 0.02 -0.01 -0.02 16 1 0.06 -0.22 0.02 0.09 -0.02 -0.14 0.04 -0.16 0.18 17 1 -0.07 0.17 -0.01 -0.13 0.05 -0.22 -0.16 0.01 0.14 18 1 0.22 -0.03 0.07 0.16 -0.11 0.04 0.31 -0.09 0.08 19 1 -0.14 -0.19 0.02 -0.17 -0.25 -0.02 -0.22 -0.31 -0.11 10 11 12 A" A' A' Frequencies -- 616.2013 826.6125 837.8528 Red. masses -- 3.6400 2.0092 1.6158 Frc consts -- 0.8143 0.8089 0.6683 IR Inten -- 0.0134 2.1461 1.1511 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.02 0.22 -0.08 -0.13 -0.01 0.10 -0.01 0.02 2 6 0.17 -0.01 -0.06 0.03 -0.01 0.01 -0.08 0.05 0.02 3 8 0.00 0.00 -0.05 0.11 0.13 0.00 -0.02 -0.06 0.00 4 6 -0.17 0.01 -0.06 0.03 -0.01 -0.01 -0.08 0.05 -0.02 5 6 -0.03 -0.08 -0.12 0.01 0.02 0.04 -0.03 -0.01 -0.06 6 1 0.01 -0.15 -0.17 -0.00 0.05 0.01 0.08 -0.22 -0.14 7 1 0.01 -0.14 -0.15 -0.00 0.10 0.09 0.08 -0.16 -0.12 8 1 -0.01 -0.04 -0.01 0.01 0.01 -0.03 0.07 0.12 0.23 9 6 -0.13 -0.02 0.22 -0.08 -0.13 0.01 0.10 -0.01 -0.02 10 1 0.12 -0.06 0.20 -0.39 0.06 0.37 -0.08 0.13 0.26 11 1 -0.25 -0.19 0.24 0.05 0.23 -0.28 0.13 0.20 -0.31 12 1 -0.24 -0.07 -0.12 0.06 0.02 -0.07 -0.05 0.10 0.15 13 6 0.03 0.08 -0.12 0.01 0.02 -0.04 -0.03 -0.01 0.06 14 1 -0.01 0.15 -0.17 -0.00 0.05 -0.01 0.08 -0.22 0.14 15 1 0.01 0.04 -0.01 0.01 0.01 0.03 0.07 0.12 -0.23 16 1 -0.01 0.14 -0.15 -0.00 0.10 -0.09 0.08 -0.16 0.12 17 1 0.24 0.07 -0.12 0.06 0.02 0.07 -0.05 0.10 -0.15 18 1 -0.12 0.06 0.20 -0.39 0.06 -0.37 -0.08 0.13 -0.26 19 1 0.25 0.19 0.24 0.05 0.23 0.28 0.13 0.20 0.31 13 14 15 A" A' A" Frequencies -- 878.4361 892.7777 952.6700 Red. masses -- 2.4787 2.0300 1.3266 Frc consts -- 1.1269 0.9533 0.7094 IR Inten -- 6.8981 11.6323 6.3792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.09 -0.04 0.08 0.04 0.05 0.01 -0.09 -0.02 2 6 0.07 -0.04 0.01 -0.09 -0.07 -0.06 -0.02 -0.01 -0.01 3 8 -0.00 -0.00 0.14 0.06 0.12 0.00 0.00 0.00 0.05 4 6 -0.07 0.04 0.01 -0.09 -0.07 0.06 0.02 0.01 -0.01 5 6 -0.05 -0.05 -0.08 -0.05 -0.06 0.04 0.04 -0.02 0.02 6 1 0.09 -0.26 -0.31 0.04 -0.12 -0.37 -0.08 0.21 0.13 7 1 0.10 -0.05 -0.04 0.07 0.34 0.32 -0.09 0.09 0.04 8 1 0.09 0.10 0.09 0.10 0.04 -0.16 -0.08 -0.17 -0.26 9 6 0.16 0.09 -0.04 0.08 0.04 -0.05 -0.01 0.09 -0.02 10 1 0.36 0.13 0.10 0.07 0.01 -0.14 0.36 0.04 -0.04 11 1 0.15 0.01 0.06 0.03 -0.02 -0.07 -0.22 -0.21 0.02 12 1 -0.07 0.06 0.18 -0.08 -0.07 -0.02 -0.15 -0.17 -0.16 13 6 0.05 0.05 -0.08 -0.05 -0.06 -0.04 -0.04 0.02 0.02 14 1 -0.09 0.26 -0.31 0.04 -0.12 0.37 0.08 -0.21 0.13 15 1 -0.09 -0.10 0.09 0.10 0.04 0.16 0.08 0.17 -0.26 16 1 -0.10 0.05 -0.04 0.07 0.34 -0.32 0.09 -0.09 0.04 17 1 0.07 -0.06 0.18 -0.08 -0.07 0.02 0.15 0.17 -0.16 18 1 -0.36 -0.13 0.10 0.07 0.01 0.14 -0.36 -0.04 -0.04 19 1 -0.15 -0.01 0.06 0.03 -0.02 0.07 0.22 0.21 0.02 16 17 18 A" A' A' Frequencies -- 972.4742 1000.4541 1035.6824 Red. masses -- 2.0447 2.5711 1.3678 Frc consts -- 1.1393 1.5162 0.8645 IR Inten -- 21.7902 0.4372 6.0055 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.01 -0.03 -0.03 0.25 -0.04 -0.01 -0.06 2 6 -0.07 -0.08 0.01 0.04 -0.01 0.03 0.04 -0.02 -0.05 3 8 0.00 0.00 0.16 -0.02 -0.01 -0.00 0.02 0.06 -0.00 4 6 0.07 0.08 0.01 0.04 -0.01 -0.03 0.04 -0.02 0.05 5 6 0.05 0.02 -0.11 0.00 0.04 0.01 -0.05 -0.00 -0.04 6 1 -0.01 0.03 0.25 0.02 -0.02 0.07 0.07 -0.23 -0.17 7 1 -0.04 -0.38 -0.39 0.03 -0.07 -0.05 0.11 -0.09 -0.05 8 1 -0.08 -0.06 0.10 0.01 0.07 0.14 0.08 0.14 0.19 9 6 -0.05 -0.02 -0.01 -0.03 -0.03 -0.25 -0.04 -0.01 0.06 10 1 -0.10 -0.04 -0.07 -0.26 -0.10 -0.51 -0.17 -0.10 -0.18 11 1 -0.10 -0.03 -0.09 0.03 0.01 -0.21 0.12 0.04 0.31 12 1 0.04 0.05 0.18 0.09 0.04 0.04 0.21 0.17 0.25 13 6 -0.05 -0.02 -0.11 0.00 0.04 -0.01 -0.05 -0.00 0.04 14 1 0.01 -0.03 0.25 0.02 -0.02 -0.07 0.07 -0.23 0.17 15 1 0.08 0.06 0.10 0.01 0.07 -0.14 0.08 0.14 -0.19 16 1 0.04 0.38 -0.39 0.03 -0.07 0.05 0.11 -0.09 0.05 17 1 -0.04 -0.05 0.18 0.09 0.04 -0.04 0.21 0.17 -0.25 18 1 0.10 0.04 -0.07 -0.26 -0.10 0.51 -0.17 -0.10 0.18 19 1 0.10 0.03 -0.09 0.03 0.01 0.21 0.12 0.04 -0.31 19 20 21 A' A" A" Frequencies -- 1119.1494 1119.9385 1149.4350 Red. masses -- 2.0512 2.7975 2.5196 Frc consts -- 1.5137 2.0673 1.9613 IR Inten -- 9.1976 60.1797 64.2755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 0.05 -0.05 -0.01 0.05 0.06 0.02 2 6 0.03 -0.02 0.17 -0.06 -0.06 0.20 -0.07 -0.15 -0.11 3 8 -0.01 -0.08 0.00 -0.00 -0.00 -0.15 -0.00 -0.00 0.13 4 6 0.03 -0.02 -0.17 0.06 0.06 0.20 0.07 0.15 -0.11 5 6 -0.07 0.03 0.08 -0.02 -0.11 -0.05 -0.04 -0.08 0.04 6 1 0.03 -0.08 -0.15 0.02 -0.13 -0.26 -0.00 -0.02 -0.30 7 1 0.09 0.18 0.22 0.03 0.04 0.05 0.04 0.25 0.26 8 1 0.11 0.21 0.17 0.04 -0.10 -0.24 0.12 0.03 -0.21 9 6 -0.01 -0.00 -0.00 -0.05 0.05 -0.01 -0.05 -0.06 0.02 10 1 0.11 0.03 0.10 0.00 -0.03 -0.19 -0.12 -0.02 0.10 11 1 0.20 0.09 0.27 -0.22 -0.14 -0.06 -0.06 0.03 -0.15 12 1 0.11 0.02 -0.30 0.19 0.21 0.28 0.16 0.20 -0.17 13 6 -0.07 0.03 -0.08 0.02 0.11 -0.05 0.04 0.08 0.04 14 1 0.03 -0.08 0.15 -0.02 0.13 -0.26 0.00 0.02 -0.30 15 1 0.11 0.21 -0.17 -0.04 0.10 -0.24 -0.12 -0.03 -0.21 16 1 0.09 0.18 -0.22 -0.03 -0.04 0.05 -0.04 -0.25 0.26 17 1 0.11 0.02 0.30 -0.19 -0.21 0.28 -0.16 -0.20 -0.17 18 1 0.11 0.03 -0.10 -0.00 0.03 -0.19 0.12 0.02 0.10 19 1 0.20 0.09 -0.27 0.22 0.14 -0.06 0.06 -0.03 -0.15 22 23 24 A" A' A' Frequencies -- 1175.6630 1194.4106 1241.1854 Red. masses -- 2.1679 2.0449 1.6119 Frc consts -- 1.7655 1.7188 1.4631 IR Inten -- 3.5771 21.1563 5.1517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.09 -0.01 -0.07 0.01 0.05 0.04 -0.04 -0.04 2 6 0.13 -0.08 0.06 0.09 0.12 -0.04 -0.08 0.10 0.02 3 8 -0.00 -0.00 -0.02 -0.04 -0.08 0.00 0.02 -0.06 -0.00 4 6 -0.13 0.08 0.06 0.09 0.12 0.04 -0.08 0.10 -0.02 5 6 0.09 -0.05 -0.01 -0.02 -0.10 0.01 0.04 -0.05 0.02 6 1 -0.06 0.22 0.12 0.01 -0.05 -0.27 -0.04 0.13 -0.02 7 1 -0.17 0.01 -0.05 0.03 0.15 0.17 -0.10 0.08 0.05 8 1 -0.11 -0.26 -0.31 0.09 -0.04 -0.26 -0.01 -0.13 -0.22 9 6 0.09 -0.09 -0.01 -0.07 0.01 -0.05 0.04 -0.04 0.04 10 1 -0.14 0.03 0.21 0.14 0.08 0.19 -0.33 -0.13 -0.30 11 1 0.18 0.14 -0.19 -0.17 -0.07 -0.13 0.23 0.13 0.18 12 1 -0.11 0.09 -0.01 0.21 0.24 0.18 0.05 0.21 -0.08 13 6 -0.09 0.05 -0.01 -0.02 -0.10 -0.01 0.04 -0.05 -0.02 14 1 0.06 -0.22 0.12 0.01 -0.05 0.27 -0.04 0.13 0.02 15 1 0.11 0.26 -0.31 0.09 -0.04 0.26 -0.01 -0.13 0.22 16 1 0.17 -0.01 -0.05 0.03 0.15 -0.17 -0.10 0.08 -0.05 17 1 0.11 -0.09 -0.01 0.21 0.24 -0.18 0.05 0.21 0.08 18 1 0.14 -0.03 0.21 0.14 0.08 -0.19 -0.33 -0.13 0.30 19 1 -0.18 -0.14 -0.19 -0.17 -0.07 0.13 0.23 0.13 -0.18 25 26 27 A" A' A" Frequencies -- 1277.4797 1300.5727 1322.4934 Red. masses -- 1.1640 1.3178 1.3405 Frc consts -- 1.1192 1.3134 1.3814 IR Inten -- 3.1728 0.9338 0.5128 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.01 -0.03 -0.02 0.09 0.09 0.01 -0.07 2 6 -0.04 0.04 0.02 -0.04 -0.01 -0.02 0.03 0.02 0.01 3 8 -0.00 -0.00 -0.02 -0.00 0.03 -0.00 -0.00 -0.00 0.01 4 6 0.04 -0.04 0.02 -0.04 -0.01 0.02 -0.03 -0.02 0.01 5 6 -0.02 0.01 -0.01 0.04 -0.01 -0.00 0.02 -0.00 -0.00 6 1 0.02 -0.06 0.00 -0.02 0.08 0.08 -0.01 0.04 0.05 7 1 0.05 -0.01 0.00 -0.05 -0.01 -0.03 -0.03 0.02 -0.00 8 1 0.01 0.04 0.06 -0.04 -0.08 -0.05 -0.02 -0.03 -0.01 9 6 -0.00 -0.05 -0.01 -0.03 -0.02 -0.09 -0.09 -0.01 -0.07 10 1 0.22 0.12 0.48 0.23 0.10 0.26 0.24 0.10 0.27 11 1 -0.19 -0.07 -0.37 0.32 0.15 0.37 0.17 0.08 0.36 12 1 -0.01 -0.08 0.06 -0.04 0.03 0.24 0.31 0.29 0.00 13 6 0.02 -0.01 -0.01 0.04 -0.01 0.00 -0.02 0.00 -0.00 14 1 -0.02 0.06 0.00 -0.02 0.08 -0.08 0.01 -0.04 0.05 15 1 -0.01 -0.04 0.06 -0.04 -0.08 0.05 0.02 0.03 -0.01 16 1 -0.05 0.01 0.00 -0.05 -0.01 0.03 0.03 -0.02 -0.00 17 1 0.01 0.08 0.06 -0.04 0.03 -0.24 -0.31 -0.29 0.00 18 1 -0.22 -0.12 0.48 0.23 0.10 -0.26 -0.24 -0.10 0.27 19 1 0.19 0.07 -0.37 0.32 0.15 -0.37 -0.17 -0.08 0.36 28 29 30 A" A' A" Frequencies -- 1360.3402 1397.7110 1402.0259 Red. masses -- 1.1587 1.3063 1.4028 Frc consts -- 1.2633 1.5036 1.6246 IR Inten -- 24.2101 21.7547 11.0828 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.02 -0.01 0.03 -0.00 -0.03 -0.04 0.04 2 6 -0.03 -0.02 -0.04 -0.07 -0.08 0.02 0.05 0.06 -0.08 3 8 0.00 0.00 -0.02 0.03 -0.01 -0.00 -0.00 -0.00 0.01 4 6 0.03 0.02 -0.04 -0.07 -0.08 -0.02 -0.05 -0.06 -0.08 5 6 0.00 -0.03 0.01 0.03 0.01 -0.01 0.04 -0.02 0.00 6 1 -0.03 0.07 0.01 -0.01 0.04 0.12 -0.04 0.12 0.11 7 1 0.01 0.06 0.07 -0.07 0.06 0.00 -0.08 0.13 0.07 8 1 0.05 0.01 -0.05 -0.06 -0.06 0.08 -0.01 -0.04 0.06 9 6 -0.03 -0.02 -0.02 -0.01 0.03 0.00 0.03 0.04 0.04 10 1 0.04 0.00 0.06 0.11 0.04 0.04 -0.00 -0.02 -0.10 11 1 0.13 0.07 0.18 -0.12 -0.05 -0.11 -0.19 -0.08 -0.22 12 1 -0.30 -0.21 0.53 0.47 0.42 -0.04 0.26 0.29 0.41 13 6 -0.00 0.03 0.01 0.03 0.01 0.01 -0.04 0.02 0.00 14 1 0.03 -0.07 0.01 -0.01 0.04 -0.12 0.04 -0.12 0.11 15 1 -0.05 -0.01 -0.05 -0.06 -0.06 -0.08 0.01 0.04 0.06 16 1 -0.01 -0.06 0.07 -0.07 0.06 -0.00 0.08 -0.13 0.07 17 1 0.30 0.21 0.53 0.47 0.42 0.04 -0.26 -0.29 0.41 18 1 -0.04 -0.00 0.06 0.11 0.04 -0.04 0.00 0.02 -0.10 19 1 -0.13 -0.07 0.18 -0.12 -0.05 0.11 0.19 0.08 -0.22 31 32 33 A' A" A' Frequencies -- 1421.3750 1436.6281 1449.9709 Red. masses -- 1.2757 1.3152 1.5387 Frc consts -- 1.5185 1.5993 1.9060 IR Inten -- 0.0623 14.6231 8.7173 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.00 0.00 -0.00 0.00 0.01 -0.03 2 6 0.01 -0.00 0.08 -0.01 -0.02 0.03 -0.00 -0.04 0.10 3 8 -0.02 0.02 0.00 -0.00 -0.00 0.00 -0.01 0.03 0.00 4 6 0.01 -0.00 -0.08 0.01 0.02 0.03 -0.00 -0.04 -0.10 5 6 0.01 -0.06 -0.04 -0.00 -0.06 -0.09 0.01 0.04 0.09 6 1 -0.13 0.19 0.21 -0.14 0.13 0.32 0.10 -0.03 -0.27 7 1 0.00 0.29 0.18 0.06 0.36 0.20 -0.09 -0.27 -0.14 8 1 0.10 0.07 0.21 0.09 0.11 0.37 -0.05 -0.08 -0.30 9 6 0.00 0.00 0.03 0.00 -0.00 -0.00 0.00 0.01 0.03 10 1 -0.01 -0.04 -0.08 -0.01 -0.01 -0.01 0.01 -0.02 -0.05 11 1 -0.04 0.01 -0.09 0.03 0.02 0.01 -0.06 -0.01 -0.09 12 1 -0.11 -0.03 0.44 -0.04 -0.04 -0.13 -0.02 0.03 0.42 13 6 0.01 -0.06 0.04 0.00 0.06 -0.09 0.01 0.04 -0.09 14 1 -0.13 0.19 -0.21 0.14 -0.13 0.32 0.10 -0.03 0.27 15 1 0.10 0.07 -0.21 -0.09 -0.11 0.37 -0.05 -0.08 0.30 16 1 0.00 0.29 -0.18 -0.06 -0.36 0.20 -0.09 -0.27 0.14 17 1 -0.11 -0.03 -0.44 0.04 0.04 -0.13 -0.02 0.03 -0.42 18 1 -0.01 -0.04 0.08 0.01 0.01 -0.01 0.01 -0.02 0.05 19 1 -0.04 0.01 0.09 -0.03 -0.02 0.01 -0.06 -0.01 0.09 34 35 36 A" A' A" Frequencies -- 1513.3884 1515.2798 1517.1628 Red. masses -- 1.0664 1.0483 1.0607 Frc consts -- 1.4391 1.4181 1.4386 IR Inten -- 0.0459 5.2521 0.1546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.02 0.01 0.03 2 6 0.01 0.00 -0.01 -0.02 -0.01 0.01 0.02 0.00 0.00 3 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 -0.02 -0.00 0.00 5 6 -0.02 0.00 -0.00 -0.03 0.00 -0.00 -0.03 -0.00 0.00 6 1 -0.03 -0.05 0.25 -0.06 -0.02 0.32 -0.06 0.04 0.20 7 1 0.35 -0.07 0.06 0.48 -0.14 0.06 0.32 -0.13 0.02 8 1 0.09 0.06 -0.23 0.15 0.11 -0.33 0.15 0.11 -0.23 9 6 0.03 0.01 -0.02 0.00 0.00 -0.00 -0.02 -0.01 0.03 10 1 -0.29 0.11 0.15 -0.01 0.01 0.00 0.28 -0.12 -0.17 11 1 -0.11 -0.27 0.17 -0.00 -0.01 0.00 0.11 0.28 -0.19 12 1 0.02 0.04 0.03 0.03 0.05 0.02 0.02 0.04 -0.01 13 6 0.02 -0.00 -0.00 -0.03 0.00 0.00 0.03 0.00 0.00 14 1 0.03 0.05 0.25 -0.06 -0.02 -0.32 0.06 -0.04 0.20 15 1 -0.09 -0.06 -0.23 0.15 0.11 0.33 -0.15 -0.11 -0.23 16 1 -0.35 0.07 0.06 0.48 -0.14 -0.06 -0.32 0.13 0.02 17 1 -0.02 -0.04 0.03 0.03 0.05 -0.02 -0.02 -0.04 -0.01 18 1 0.29 -0.11 0.15 -0.01 0.01 -0.00 -0.28 0.12 -0.17 19 1 0.11 0.27 0.17 -0.00 -0.01 -0.00 -0.11 -0.28 -0.19 37 38 39 A" A' A' Frequencies -- 1529.2539 1530.4169 1539.5539 Red. masses -- 1.0488 1.0547 1.0995 Frc consts -- 1.4451 1.4555 1.5354 IR Inten -- 1.4437 4.9318 3.9845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.05 -0.02 -0.04 2 6 0.00 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.01 -0.01 3 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.01 0.01 5 6 -0.00 -0.03 0.02 -0.01 -0.03 0.01 -0.00 0.01 -0.01 6 1 -0.17 0.42 -0.17 -0.16 0.40 -0.16 0.05 -0.12 0.04 7 1 -0.11 -0.19 -0.13 -0.09 -0.20 -0.13 0.05 0.04 0.03 8 1 0.33 0.28 0.03 0.33 0.28 0.02 -0.08 -0.07 -0.02 9 6 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.05 -0.02 0.04 10 1 -0.05 0.03 0.05 0.12 -0.03 -0.04 0.38 -0.17 -0.23 11 1 -0.03 -0.07 0.02 0.04 0.09 -0.06 0.15 0.39 -0.24 12 1 0.02 -0.00 -0.03 0.04 0.01 -0.07 -0.01 -0.01 -0.03 13 6 0.00 0.03 0.02 -0.01 -0.03 -0.01 -0.00 0.01 0.01 14 1 0.17 -0.42 -0.17 -0.16 0.40 0.16 0.05 -0.12 -0.04 15 1 -0.33 -0.28 0.03 0.33 0.28 -0.02 -0.08 -0.07 0.02 16 1 0.11 0.19 -0.13 -0.09 -0.20 0.13 0.05 0.04 -0.03 17 1 -0.02 0.00 -0.03 0.04 0.01 0.07 -0.01 -0.01 0.03 18 1 0.05 -0.03 0.05 0.12 -0.03 0.04 0.38 -0.17 0.23 19 1 0.03 0.07 0.02 0.04 0.09 0.06 0.15 0.39 0.24 40 41 42 A" A' A" Frequencies -- 2951.8789 2959.4548 3052.7683 Red. masses -- 1.0836 1.0836 1.0365 Frc consts -- 5.5633 5.5916 5.6910 IR Inten -- 13.3272 117.9272 16.6483 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 2 6 -0.04 0.04 0.00 0.04 -0.04 -0.01 0.00 -0.00 0.00 3 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.04 -0.04 0.00 0.04 -0.04 0.01 -0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.03 6 1 0.02 0.01 0.00 0.02 0.01 0.00 0.33 0.14 0.04 7 1 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.10 -0.22 0.33 8 1 0.02 -0.02 0.00 0.02 -0.02 0.01 -0.28 0.31 -0.06 9 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 10 1 -0.00 -0.03 0.02 -0.00 -0.04 0.02 0.01 0.09 -0.03 11 1 0.03 -0.02 -0.01 0.02 -0.02 -0.01 0.10 -0.08 -0.05 12 1 -0.48 0.51 -0.08 -0.47 0.51 -0.09 0.00 -0.00 -0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.03 14 1 -0.02 -0.01 0.00 0.02 0.01 -0.00 -0.33 -0.14 0.04 15 1 -0.02 0.02 0.00 0.02 -0.02 -0.01 0.28 -0.31 -0.06 16 1 0.01 0.01 0.01 -0.01 -0.02 -0.02 0.10 0.22 0.33 17 1 0.48 -0.51 -0.08 -0.47 0.51 0.09 -0.00 0.00 -0.00 18 1 0.00 0.03 0.02 -0.00 -0.04 -0.02 -0.01 -0.09 -0.03 19 1 -0.03 0.02 -0.01 0.02 -0.02 0.01 -0.10 0.08 -0.05 43 44 45 A' A" A' Frequencies -- 3053.3461 3059.9794 3071.4438 Red. masses -- 1.0355 1.0597 1.0613 Frc consts -- 5.6878 5.8460 5.8992 IR Inten -- 10.4144 41.1806 30.9039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.04 0.00 0.03 -0.04 -0.01 -0.03 2 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 6 0.00 -0.02 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 6 1 0.33 0.14 0.05 -0.09 -0.04 -0.01 -0.05 -0.02 -0.01 7 1 -0.10 -0.22 0.34 0.02 0.05 -0.08 0.01 0.02 -0.04 8 1 -0.28 0.31 -0.06 0.06 -0.07 0.01 0.03 -0.03 0.00 9 6 -0.00 -0.00 0.00 -0.04 -0.00 0.03 -0.04 -0.01 0.03 10 1 0.00 0.04 -0.02 0.03 0.35 -0.14 0.03 0.39 -0.16 11 1 0.05 -0.04 -0.02 0.42 -0.33 -0.19 0.41 -0.33 -0.19 12 1 0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 13 6 0.00 -0.02 0.03 -0.00 -0.01 0.01 0.00 0.00 -0.00 14 1 0.33 0.14 -0.05 0.09 0.04 -0.01 -0.05 -0.02 0.01 15 1 -0.28 0.31 0.06 -0.06 0.07 0.01 0.03 -0.03 -0.00 16 1 -0.10 -0.22 -0.34 -0.02 -0.05 -0.08 0.01 0.02 0.04 17 1 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 18 1 0.00 0.04 0.02 -0.03 -0.35 -0.14 0.03 0.39 0.16 19 1 0.05 -0.04 0.02 -0.42 0.33 -0.19 0.41 -0.33 0.19 46 47 48 A" A' A" Frequencies -- 3098.2231 3117.2943 3123.3460 Red. masses -- 1.1054 1.1058 1.1026 Frc consts -- 6.2516 6.3311 6.3374 IR Inten -- 1.7527 28.0241 19.9373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.01 0.02 -0.06 -0.01 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 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.05 -0.04 6 1 0.03 0.01 0.00 0.06 0.03 0.01 -0.10 -0.03 -0.02 7 1 -0.01 -0.01 0.01 -0.03 -0.07 0.10 -0.14 -0.28 0.44 8 1 0.03 -0.04 0.01 0.12 -0.13 0.02 0.30 -0.32 0.05 9 6 0.02 -0.06 0.01 0.02 -0.06 0.01 -0.00 0.00 -0.00 10 1 0.06 0.54 -0.23 0.06 0.49 -0.21 -0.00 -0.03 0.01 11 1 -0.28 0.21 0.13 -0.29 0.22 0.14 0.01 -0.01 -0.01 12 1 -0.03 0.03 -0.01 -0.03 0.03 -0.01 0.02 -0.03 0.00 13 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.05 -0.04 14 1 -0.03 -0.01 0.00 0.06 0.03 -0.01 0.10 0.03 -0.02 15 1 -0.03 0.04 0.01 0.12 -0.13 -0.02 -0.30 0.32 0.05 16 1 0.01 0.01 0.01 -0.03 -0.07 -0.10 0.14 0.28 0.44 17 1 0.03 -0.03 -0.01 -0.03 0.03 0.01 -0.02 0.03 0.00 18 1 -0.06 -0.54 -0.23 0.06 0.49 0.21 0.00 0.03 0.01 19 1 0.28 -0.21 0.13 -0.29 0.22 -0.14 -0.01 0.01 -0.01 49 50 51 A' A" A' Frequencies -- 3124.1034 3129.5522 3130.1221 Red. masses -- 1.1025 1.1029 1.1028 Frc consts -- 6.3397 6.3644 6.3659 IR Inten -- 60.9442 0.2760 57.6018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 0.05 -0.04 -0.07 -0.01 0.00 -0.06 -0.00 -0.00 6 1 -0.14 -0.05 -0.03 0.53 0.24 0.08 0.52 0.23 0.08 7 1 -0.13 -0.27 0.43 0.03 0.09 -0.14 0.02 0.08 -0.12 8 1 0.27 -0.29 0.04 0.21 -0.26 0.04 0.22 -0.27 0.04 9 6 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 10 1 -0.02 -0.14 0.06 -0.00 -0.03 0.01 -0.01 -0.08 0.03 11 1 0.08 -0.06 -0.04 0.03 -0.02 -0.01 0.06 -0.04 -0.03 12 1 0.03 -0.04 0.01 0.02 -0.02 0.00 0.03 -0.03 0.00 13 6 0.00 0.05 0.04 0.07 0.01 0.00 -0.06 -0.00 0.00 14 1 -0.14 -0.05 0.03 -0.53 -0.24 0.08 0.52 0.23 -0.08 15 1 0.27 -0.29 -0.04 -0.21 0.26 0.04 0.22 -0.27 -0.04 16 1 -0.13 -0.27 -0.43 -0.03 -0.09 -0.14 0.02 0.08 0.12 17 1 0.03 -0.04 -0.01 -0.02 0.02 0.00 0.03 -0.03 -0.00 18 1 -0.02 -0.14 -0.06 0.00 0.03 0.01 -0.01 -0.08 -0.03 19 1 0.08 -0.06 0.04 -0.03 0.02 -0.01 0.06 -0.04 0.03 ------------------- - 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 8 and mass 15.99491 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 100.08882 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 375.270067 895.107515 1149.797703 X -0.000000 0.727290 -0.686330 Y -0.000000 0.686330 0.727290 Z 1.000000 0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23080 0.09676 0.07533 Rotational constants (GHZ): 4.80918 2.01623 1.56962 Zero-point vibrational energy 455811.4 (Joules/Mol) 108.94153 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 52.87 186.94 335.50 345.38 401.59 (Kelvin) 515.63 656.55 682.00 863.04 886.58 1189.31 1205.48 1263.87 1284.51 1370.68 1399.17 1439.43 1490.12 1610.21 1611.34 1653.78 1691.52 1718.49 1785.79 1838.01 1871.23 1902.77 1957.23 2010.99 2017.20 2045.04 2066.99 2086.18 2177.43 2180.15 2182.86 2200.26 2201.93 2215.07 4247.10 4258.00 4392.25 4393.08 4402.63 4419.12 4457.65 4485.09 4493.80 4494.89 4502.73 4503.55 Zero-point correction= 0.173609 (Hartree/Particle) Thermal correction to Energy= 0.181235 Thermal correction to Enthalpy= 0.182179 Thermal correction to Gibbs Free Energy= 0.141396 Sum of electronic and zero-point Energies= -310.915948 Sum of electronic and thermal Energies= -310.908323 Sum of electronic and thermal Enthalpies= -310.907378 Sum of electronic and thermal Free Energies= -310.948162 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 113.727 28.036 85.836 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.721 Rotational 0.889 2.981 27.448 Vibrational 111.949 22.075 18.667 Vibration 1 0.594 1.982 5.427 Vibration 2 0.612 1.923 2.947 Vibration 3 0.654 1.790 1.854 Vibration 4 0.657 1.779 1.802 Vibration 5 0.679 1.712 1.539 Vibration 6 0.733 1.558 1.129 Vibration 7 0.815 1.347 0.777 Vibration 8 0.831 1.308 0.726 Vibration 9 0.958 1.032 0.450 Vibration 10 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.917335D-65 -65.037472 -149.754313 Total V=0 0.656487D+15 14.817226 34.117925 Vib (Bot) 0.104768D-77 -77.979770 -179.555056 Vib (Bot) 1 0.563173D+01 0.750642 1.728417 Vib (Bot) 2 0.156903D+01 0.195632 0.450459 Vib (Bot) 3 0.843465D+00 -0.073933 -0.170237 Vib (Bot) 4 0.816796D+00 -0.087886 -0.202365 Vib (Bot) 5 0.689143D+00 -0.161691 -0.372307 Vib (Bot) 6 0.511992D+00 -0.290737 -0.669446 Vib (Bot) 7 0.373862D+00 -0.427288 -0.983867 Vib (Bot) 8 0.354639D+00 -0.450213 -1.036655 Vib (Bot) 9 0.248969D+00 -0.603854 -1.390426 Vib (Bot) 10 0.238277D+00 -0.622919 -1.434323 Vib (V=0) 0.749770D+02 1.874928 4.317182 Vib (V=0) 1 0.615388D+01 0.789149 1.817083 Vib (V=0) 2 0.214677D+01 0.331786 0.763966 Vib (V=0) 3 0.148053D+01 0.170416 0.392398 Vib (V=0) 4 0.145768D+01 0.163663 0.376848 Vib (V=0) 5 0.135142D+01 0.130791 0.301157 Vib (V=0) 6 0.121564D+01 0.084804 0.195268 Vib (V=0) 7 0.112432D+01 0.050889 0.117177 Vib (V=0) 8 0.111300D+01 0.046495 0.107059 Vib (V=0) 9 0.105856D+01 0.024714 0.056906 Vib (V=0) 10 0.105387D+01 0.022788 0.052472 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.393579D+08 7.595032 17.488208 Rotational 0.222467D+06 5.347266 12.312535 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018506 0.000006189 -0.000000730 2 6 -0.000002453 -0.000007691 -0.000027013 3 8 -0.000031068 -0.000050989 -0.000000635 4 6 -0.000014584 -0.000000335 -0.000024126 5 6 0.000030264 0.000017183 0.000011084 6 1 0.000007391 -0.000000064 -0.000009484 7 1 -0.000018479 -0.000006168 -0.000003812 8 1 -0.000001997 -0.000006429 0.000006371 9 6 0.000012505 -0.000012615 -0.000008111 10 1 0.000006382 0.000008944 0.000000963 11 1 -0.000008077 0.000007724 0.000004011 12 1 0.000007025 0.000014286 0.000022258 13 6 0.000006102 0.000031834 0.000016834 14 1 -0.000006211 0.000008184 -0.000006247 15 1 -0.000002538 -0.000006101 0.000006500 16 1 0.000000943 -0.000017945 -0.000008435 17 1 0.000016763 0.000008382 0.000019940 18 1 0.000005358 0.000009565 0.000001207 19 1 0.000011181 -0.000003954 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050989 RMS 0.000014423 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032459 RMS 0.000009253 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 --- 0.00013 0.00267 0.00268 0.00580 0.02383 Eigenvalues --- 0.02983 0.03831 0.03850 0.04153 0.04512 Eigenvalues --- 0.04628 0.04682 0.04690 0.04776 0.05144 Eigenvalues --- 0.05242 0.06111 0.06248 0.06964 0.07487 Eigenvalues --- 0.08264 0.09475 0.11224 0.11844 0.12871 Eigenvalues --- 0.12874 0.14934 0.14993 0.16053 0.17080 Eigenvalues --- 0.20882 0.21306 0.23034 0.23834 0.27554 Eigenvalues --- 0.29172 0.29333 0.30343 0.30946 0.33209 Eigenvalues --- 0.33345 0.33503 0.33911 0.33915 0.33986 Eigenvalues --- 0.34037 0.34217 0.34355 0.34616 0.34839 Eigenvalues --- 0.35324 Angle between quadratic step and forces= 59.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036320 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.12D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92518 0.00000 0.00000 -0.00003 -0.00003 2.92516 R2 2.92802 0.00001 0.00000 0.00001 0.00001 2.92802 R3 2.06891 -0.00001 0.00000 -0.00003 -0.00003 2.06888 R4 2.07046 -0.00000 0.00000 -0.00001 -0.00001 2.07045 R5 2.69838 -0.00001 0.00000 -0.00003 -0.00003 2.69835 R6 2.87110 0.00002 0.00000 0.00009 0.00009 2.87119 R7 2.08829 -0.00001 0.00000 -0.00003 -0.00003 2.08825 R8 2.69838 -0.00001 0.00000 -0.00003 -0.00003 2.69835 R9 2.87110 0.00002 0.00000 0.00009 0.00009 2.87119 R10 2.92518 0.00000 0.00000 -0.00003 -0.00003 2.92516 R11 2.08829 -0.00001 0.00000 -0.00003 -0.00003 2.08825 R12 2.06895 -0.00001 0.00000 -0.00002 -0.00002 2.06892 R13 2.07094 -0.00000 0.00000 0.00000 0.00000 2.07095 R14 2.07060 -0.00001 0.00000 -0.00003 -0.00003 2.07057 R15 2.06891 -0.00001 0.00000 -0.00003 -0.00003 2.06888 R16 2.07046 -0.00000 0.00000 -0.00001 -0.00001 2.07045 R17 2.06895 -0.00001 0.00000 -0.00002 -0.00002 2.06892 R18 2.07060 -0.00001 0.00000 -0.00003 -0.00003 2.07057 R19 2.07094 -0.00000 0.00000 0.00000 0.00000 2.07095 A1 1.81197 -0.00000 0.00000 0.00005 0.00005 1.81201 A2 1.94799 0.00000 0.00000 0.00005 0.00005 1.94804 A3 1.92242 0.00000 0.00000 -0.00004 -0.00004 1.92238 A4 1.97238 0.00000 0.00000 0.00009 0.00009 1.97247 A5 1.93505 -0.00001 0.00000 -0.00016 -0.00016 1.93489 A6 1.87461 0.00000 0.00000 0.00001 0.00001 1.87462 A7 1.82996 -0.00000 0.00000 0.00007 0.00007 1.83003 A8 2.01783 -0.00002 0.00000 -0.00021 -0.00021 2.01762 A9 1.90135 0.00002 0.00000 0.00022 0.00022 1.90157 A10 1.90271 0.00002 0.00000 0.00013 0.00013 1.90284 A11 1.89730 -0.00001 0.00000 -0.00012 -0.00012 1.89718 A12 1.91046 -0.00000 0.00000 -0.00008 -0.00008 1.91038 A13 1.85949 0.00001 0.00000 0.00018 0.00018 1.85967 A14 1.90271 0.00002 0.00000 0.00013 0.00013 1.90284 A15 1.82996 -0.00000 0.00000 0.00007 0.00007 1.83003 A16 1.89730 -0.00001 0.00000 -0.00012 -0.00012 1.89718 A17 2.01783 -0.00002 0.00000 -0.00021 -0.00021 2.01762 A18 1.91046 -0.00000 0.00000 -0.00008 -0.00008 1.91038 A19 1.90135 0.00002 0.00000 0.00022 0.00022 1.90157 A20 1.93237 0.00002 0.00000 0.00019 0.00019 1.93256 A21 1.92997 -0.00003 0.00000 -0.00030 -0.00030 1.92967 A22 1.92441 0.00000 0.00000 0.00003 0.00003 1.92444 A23 1.89067 0.00000 0.00000 0.00000 0.00000 1.89067 A24 1.89066 -0.00001 0.00000 0.00002 0.00002 1.89068 A25 1.89467 0.00001 0.00000 0.00007 0.00007 1.89473 A26 1.81197 -0.00000 0.00000 0.00005 0.00005 1.81201 A27 1.97238 0.00000 0.00000 0.00009 0.00009 1.97247 A28 1.93505 -0.00001 0.00000 -0.00016 -0.00016 1.93489 A29 1.94799 0.00000 0.00000 0.00005 0.00005 1.94804 A30 1.92242 0.00000 0.00000 -0.00004 -0.00004 1.92238 A31 1.87461 0.00000 0.00000 0.00001 0.00001 1.87462 A32 1.93237 0.00002 0.00000 0.00019 0.00019 1.93256 A33 1.92441 0.00000 0.00000 0.00003 0.00003 1.92444 A34 1.92997 -0.00003 0.00000 -0.00030 -0.00030 1.92967 A35 1.89066 -0.00001 0.00000 0.00002 0.00002 1.89068 A36 1.89067 0.00000 0.00000 0.00000 0.00000 1.89067 A37 1.89467 0.00001 0.00000 0.00007 0.00007 1.89473 D1 0.40506 -0.00001 0.00000 -0.00029 -0.00029 0.40477 D2 2.50055 0.00000 0.00000 -0.00020 -0.00020 2.50035 D3 -1.62332 0.00000 0.00000 -0.00029 -0.00029 -1.62361 D4 2.53493 -0.00000 0.00000 -0.00013 -0.00013 2.53480 D5 -1.65277 0.00001 0.00000 -0.00004 -0.00004 -1.65280 D6 0.50654 0.00000 0.00000 -0.00012 -0.00012 0.50642 D7 -1.66755 0.00000 0.00000 -0.00011 -0.00011 -1.66767 D8 0.42794 0.00001 0.00000 -0.00002 -0.00002 0.42792 D9 2.58725 0.00001 0.00000 -0.00011 -0.00011 2.58714 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.11358 0.00000 0.00000 0.00014 0.00014 2.11372 D12 -2.06391 0.00000 0.00000 0.00010 0.00010 -2.06382 D13 -2.11358 -0.00000 0.00000 -0.00014 -0.00014 -2.11372 D14 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D15 2.10570 -0.00000 0.00000 -0.00004 -0.00004 2.10565 D16 2.06391 -0.00000 0.00000 -0.00010 -0.00010 2.06382 D17 -2.10570 0.00000 0.00000 0.00004 0.00004 -2.10565 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.69434 0.00000 0.00000 0.00048 0.00048 -0.69386 D20 -2.86487 0.00002 0.00000 0.00061 0.00061 -2.86426 D21 1.33684 0.00002 0.00000 0.00071 0.00071 1.33755 D22 -3.08897 0.00000 0.00000 -0.00040 -0.00040 -3.08937 D23 -0.99693 0.00001 0.00000 -0.00024 -0.00024 -0.99717 D24 1.09855 0.00000 0.00000 -0.00033 -0.00033 1.09822 D25 -1.03360 -0.00000 0.00000 -0.00035 -0.00035 -1.03394 D26 1.05844 0.00000 0.00000 -0.00018 -0.00018 1.05826 D27 -3.12926 -0.00000 0.00000 -0.00028 -0.00028 -3.12953 D28 1.03968 -0.00001 0.00000 -0.00047 -0.00047 1.03921 D29 3.13172 -0.00000 0.00000 -0.00031 -0.00031 3.13141 D30 -1.05598 -0.00000 0.00000 -0.00040 -0.00040 -1.05638 D31 2.86487 -0.00002 0.00000 -0.00061 -0.00061 2.86426 D32 0.69434 -0.00000 0.00000 -0.00048 -0.00048 0.69386 D33 -1.33684 -0.00002 0.00000 -0.00071 -0.00071 -1.33755 D34 1.03360 0.00000 0.00000 0.00035 0.00035 1.03394 D35 3.12926 0.00000 0.00000 0.00028 0.00028 3.12953 D36 -1.05844 -0.00000 0.00000 0.00018 0.00018 -1.05826 D37 3.08897 -0.00000 0.00000 0.00040 0.00040 3.08937 D38 -1.09855 -0.00000 0.00000 0.00033 0.00033 -1.09822 D39 0.99693 -0.00001 0.00000 0.00024 0.00024 0.99717 D40 -1.03968 0.00001 0.00000 0.00047 0.00047 -1.03921 D41 1.05598 0.00000 0.00000 0.00040 0.00040 1.05638 D42 -3.13172 0.00000 0.00000 0.00031 0.00031 -3.13141 D43 -0.40506 0.00001 0.00000 0.00029 0.00029 -0.40477 D44 -2.53493 0.00000 0.00000 0.00013 0.00013 -2.53480 D45 1.66755 -0.00000 0.00000 0.00011 0.00011 1.66767 D46 -2.50055 -0.00000 0.00000 0.00020 0.00020 -2.50035 D47 1.65277 -0.00001 0.00000 0.00004 0.00004 1.65280 D48 -0.42794 -0.00001 0.00000 0.00002 0.00002 -0.42792 D49 1.62332 -0.00000 0.00000 0.00029 0.00029 1.62361 D50 -0.50654 -0.00000 0.00000 0.00012 0.00012 -0.50642 D51 -2.58725 -0.00001 0.00000 0.00011 0.00011 -2.58714 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001415 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-5.764848D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5479 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5494 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0948 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4279 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5193 -DE/DX = 0.0 ! ! R7 R(2,17) 1.1051 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4279 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5193 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5479 -DE/DX = 0.0 ! ! R11 R(4,12) 1.1051 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0948 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0959 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0957 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0948 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0956 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0948 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0957 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0959 -DE/DX = 0.0 ! ! A1 A(2,1,9) 103.8182 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.6115 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.1467 -DE/DX = 0.0 ! ! A4 A(9,1,18) 113.0088 -DE/DX = 0.0 ! ! A5 A(9,1,19) 110.8704 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.4075 -DE/DX = 0.0 ! ! A7 A(1,2,3) 104.8488 -DE/DX = 0.0 ! ! A8 A(1,2,13) 115.613 -DE/DX = 0.0 ! ! A9 A(1,2,17) 108.9395 -DE/DX = 0.0 ! ! A10 A(3,2,13) 109.0175 -DE/DX = 0.0 ! ! A11 A(3,2,17) 108.7074 -DE/DX = 0.0 ! ! A12 A(13,2,17) 109.4611 -DE/DX = 0.0 ! ! A13 A(2,3,4) 106.5409 -DE/DX = 0.0 ! ! A14 A(3,4,5) 109.0175 -DE/DX = 0.0 ! ! A15 A(3,4,9) 104.8488 -DE/DX = 0.0 ! ! A16 A(3,4,12) 108.7074 -DE/DX = 0.0 ! ! A17 A(5,4,9) 115.613 -DE/DX = 0.0 ! ! A18 A(5,4,12) 109.4611 -DE/DX = 0.0 ! ! A19 A(9,4,12) 108.9395 -DE/DX = 0.0 ! ! A20 A(4,5,6) 110.7169 -DE/DX = 0.0 ! ! A21 A(4,5,7) 110.5794 -DE/DX = 0.0 ! ! A22 A(4,5,8) 110.2605 -DE/DX = 0.0 ! ! A23 A(6,5,7) 108.3272 -DE/DX = 0.0 ! ! A24 A(6,5,8) 108.3271 -DE/DX = 0.0 ! ! A25 A(7,5,8) 108.5564 -DE/DX = 0.0 ! ! A26 A(1,9,4) 103.8182 -DE/DX = 0.0 ! ! A27 A(1,9,10) 113.0088 -DE/DX = 0.0 ! ! A28 A(1,9,11) 110.8704 -DE/DX = 0.0 ! ! A29 A(4,9,10) 111.6115 -DE/DX = 0.0 ! ! A30 A(4,9,11) 110.1467 -DE/DX = 0.0 ! ! A31 A(10,9,11) 107.4075 -DE/DX = 0.0 ! ! A32 A(2,13,14) 110.7169 -DE/DX = 0.0 ! ! A33 A(2,13,15) 110.2605 -DE/DX = 0.0 ! ! A34 A(2,13,16) 110.5794 -DE/DX = 0.0 ! ! A35 A(14,13,15) 108.3271 -DE/DX = 0.0 ! ! A36 A(14,13,16) 108.3272 -DE/DX = 0.0 ! ! A37 A(15,13,16) 108.5564 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 23.2083 -DE/DX = 0.0 ! ! D2 D(9,1,2,13) 143.2712 -DE/DX = 0.0 ! ! D3 D(9,1,2,17) -93.0095 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) 145.2406 -DE/DX = 0.0 ! ! D5 D(18,1,2,13) -94.6965 -DE/DX = 0.0 ! ! D6 D(18,1,2,17) 29.0228 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) -95.5437 -DE/DX = 0.0 ! ! D8 D(19,1,2,13) 24.5192 -DE/DX = 0.0 ! ! D9 D(19,1,2,17) 148.2385 -DE/DX = 0.0 ! ! D10 D(2,1,9,4) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) 121.099 -DE/DX = 0.0 ! ! D12 D(2,1,9,11) -118.2535 -DE/DX = 0.0 ! ! D13 D(18,1,9,4) -121.099 -DE/DX = 0.0 ! ! D14 D(18,1,9,10) 0.0 -DE/DX = 0.0 ! ! D15 D(18,1,9,11) 120.6475 -DE/DX = 0.0 ! ! D16 D(19,1,9,4) 118.2535 -DE/DX = 0.0 ! ! D17 D(19,1,9,10) -120.6475 -DE/DX = 0.0 ! ! D18 D(19,1,9,11) 0.0 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -39.7825 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) -164.1448 -DE/DX = 0.0 ! ! D21 D(17,2,3,4) 76.5953 -DE/DX = 0.0 ! ! D22 D(1,2,13,14) -176.985 -DE/DX = 0.0 ! ! D23 D(1,2,13,15) -57.1201 -DE/DX = 0.0 ! ! D24 D(1,2,13,16) 62.9423 -DE/DX = 0.0 ! ! D25 D(3,2,13,14) -59.2206 -DE/DX = 0.0 ! ! D26 D(3,2,13,15) 60.6442 -DE/DX = 0.0 ! ! D27 D(3,2,13,16) -179.2933 -DE/DX = 0.0 ! ! D28 D(17,2,13,14) 59.5693 -DE/DX = 0.0 ! ! D29 D(17,2,13,15) 179.4342 -DE/DX = 0.0 ! ! D30 D(17,2,13,16) -60.5034 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) 164.1448 -DE/DX = 0.0 ! ! D32 D(2,3,4,9) 39.7825 -DE/DX = 0.0 ! ! D33 D(2,3,4,12) -76.5953 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 59.2206 -DE/DX = 0.0 ! ! D35 D(3,4,5,7) 179.2933 -DE/DX = 0.0 ! ! D36 D(3,4,5,8) -60.6442 -DE/DX = 0.0 ! ! D37 D(9,4,5,6) 176.985 -DE/DX = 0.0 ! ! D38 D(9,4,5,7) -62.9423 -DE/DX = 0.0 ! ! D39 D(9,4,5,8) 57.1201 -DE/DX = 0.0 ! ! D40 D(12,4,5,6) -59.5693 -DE/DX = 0.0 ! ! D41 D(12,4,5,7) 60.5034 -DE/DX = 0.0 ! ! D42 D(12,4,5,8) -179.4342 -DE/DX = 0.0 ! ! D43 D(3,4,9,1) -23.2083 -DE/DX = 0.0 ! ! D44 D(3,4,9,10) -145.2406 -DE/DX = 0.0 ! ! D45 D(3,4,9,11) 95.5437 -DE/DX = 0.0 ! ! D46 D(5,4,9,1) -143.2712 -DE/DX = 0.0 ! ! D47 D(5,4,9,10) 94.6965 -DE/DX = 0.0 ! ! D48 D(5,4,9,11) -24.5192 -DE/DX = 0.0 ! ! D49 D(12,4,9,1) 93.0095 -DE/DX = 0.0 ! ! D50 D(12,4,9,10) -29.0228 -DE/DX = 0.0 ! ! D51 D(12,4,9,11) -148.2385 -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 0.515963D+00 0.131145D+01 0.437452D+01 x -0.211477D+00 -0.537521D+00 -0.179298D+01 y -0.177726D+00 -0.451735D+00 -0.150682D+01 z -0.435786D+00 -0.110766D+01 -0.369474D+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 0.651250D+02 0.965053D+01 0.107377D+02 aniso 0.151929D+02 0.225135D+01 0.250496D+01 xx 0.705267D+02 0.104510D+02 0.116283D+02 yx -0.678459D+01 -0.100537D+01 -0.111863D+01 yy 0.628200D+02 0.930897D+01 0.103576D+02 zx -0.154559D+01 -0.229032D+00 -0.254833D+00 zy 0.254569D+01 0.377232D+00 0.419727D+00 zz 0.620282D+02 0.919163D+01 0.102271D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.04307658 0.03079040 0.10608434 6 -1.34406655 0.98465298 -2.33405138 8 0.67977684 1.78575047 -3.92890328 6 2.47183701 3.02115308 -2.33405138 6 4.96618115 3.25651034 -3.73622163 1 4.72451037 4.33829941 -5.48318317 1 6.37304372 4.22140994 -2.56212317 1 5.69250211 1.38067143 -4.22720954 6 2.54008784 1.40939301 0.10608434 1 2.83106545 2.58173099 1.78577249 1 4.10081290 0.05159262 0.02044747 1 1.75302185 4.92574377 -1.86844947 6 -2.92803150 -0.95653242 -3.73622163 1 -3.69221271 -0.15360065 -5.48318317 1 -1.77396136 -2.60408694 -4.22720954 1 -4.51273802 -1.58819591 -2.56212317 1 -2.52620041 2.64197625 -1.86844947 1 -1.17897288 0.44162358 1.78577249 1 0.21617060 -2.02159249 0.02044747 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.515963D+00 0.131145D+01 0.437452D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.515963D+00 0.131145D+01 0.437452D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.651250D+02 0.965053D+01 0.107377D+02 aniso 0.151929D+02 0.225135D+01 0.250496D+01 xx 0.713092D+02 0.105669D+02 0.117573D+02 yx 0.693147D+01 0.102714D+01 0.114285D+01 yy 0.620205D+02 0.919050D+01 0.102258D+02 zx 0.216987D+00 0.321541D-01 0.357763D-01 zy -0.406580D+00 -0.602489D-01 -0.670360D-01 zz 0.620453D+02 0.919416D+01 0.102299D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-1-0\Freq\RB3LYP\6-31G(d)\C6H12O1\AVANAARTSEN\02-Feb-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\2,5-dimethyloxolane\\0,1\C,-0.0424810369,-0.0328376653,-0.03245 85539\C,-0.1003544542,-0.0076577589,1.5141940128\O,1.2514399117,-0.195 5760646,1.9340712408\C,1.8175156624,-1.1705601448,1.0577593832\C,3.330 9084715,-1.1325359166,1.186348122\H,3.6373870749,-1.3399520022,2.21674 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THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 8 minutes 10.0 seconds. Elapsed time: 0 days 0 hours 8 minutes 10.1 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 2 19:30:31 2019.