Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385145/Gau-257734.inp" -scrdir="/scratch/webmo-1704971/385145/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 257735. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 17-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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=4,6=6,7=112,11=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; -------------------------------- C7H8O para cresol Cs conformer 1 -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 O 5 B9 4 A8 3 D7 0 H 10 B10 5 A9 4 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 7 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.50861 B2 1.39895 B3 1.38662 B4 1.3931 B5 1.39007 B6 1.39289 B7 1.0846 B8 1.08575 B9 1.3715 B10 0.96369 B11 1.08292 B12 1.08508 B13 1.0911 B14 1.09395 B15 1.09395 A1 120.91842 A2 121.73756 A3 119.72086 A4 119.63762 A5 119.85541 A6 118.90463 A7 120.11821 A8 117.51709 A9 109.54217 A10 121.18988 A11 119.4014 A12 111.24505 A13 111.41892 A14 111.41892 D1 180. D2 0. D3 0. D4 0. D5 -180. D6 180. D7 -180. D8 -180. D9 180. D10 -180. D11 180. D12 -60.45006 D13 60.45006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5086 estimate D2E/DX2 ! ! R2 R(1,14) 1.0911 estimate D2E/DX2 ! ! R3 R(1,15) 1.094 estimate D2E/DX2 ! ! R4 R(1,16) 1.094 estimate D2E/DX2 ! ! R5 R(2,3) 1.3989 estimate D2E/DX2 ! ! R6 R(2,7) 1.3927 estimate D2E/DX2 ! ! R7 R(3,4) 1.3866 estimate D2E/DX2 ! ! R8 R(3,13) 1.0851 estimate D2E/DX2 ! ! R9 R(4,5) 1.3931 estimate D2E/DX2 ! ! R10 R(4,12) 1.0829 estimate D2E/DX2 ! ! R11 R(5,6) 1.3901 estimate D2E/DX2 ! ! R12 R(5,10) 1.3715 estimate D2E/DX2 ! ! R13 R(6,7) 1.3929 estimate D2E/DX2 ! ! R14 R(6,9) 1.0858 estimate D2E/DX2 ! ! R15 R(7,8) 1.0846 estimate D2E/DX2 ! ! R16 R(10,11) 0.9637 estimate D2E/DX2 ! ! A1 A(2,1,14) 111.2451 estimate D2E/DX2 ! ! A2 A(2,1,15) 111.4189 estimate D2E/DX2 ! ! A3 A(2,1,16) 111.4189 estimate D2E/DX2 ! ! A4 A(14,1,15) 107.193 estimate D2E/DX2 ! ! A5 A(14,1,16) 107.193 estimate D2E/DX2 ! ! A6 A(15,1,16) 108.1616 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.9184 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.5632 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.5184 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.7376 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.4014 estimate D2E/DX2 ! ! A12 A(4,3,13) 118.861 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.7209 estimate D2E/DX2 ! ! A14 A(3,4,12) 121.1899 estimate D2E/DX2 ! ! A15 A(5,4,12) 119.0893 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.6376 estimate D2E/DX2 ! ! A17 A(4,5,10) 117.5171 estimate D2E/DX2 ! ! A18 A(6,5,10) 122.8453 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.8554 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.1182 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.0264 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.5302 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.5652 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.9046 estimate D2E/DX2 ! ! A25 A(5,10,11) 109.5422 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(14,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(15,1,2,3) -60.4501 estimate D2E/DX2 ! ! D4 D(15,1,2,7) 119.5499 estimate D2E/DX2 ! ! D5 D(16,1,2,3) 60.4501 estimate D2E/DX2 ! ! D6 D(16,1,2,7) -119.5499 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,13) 0.0 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(7,2,3,13) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(2,3,4,12) 180.0 estimate D2E/DX2 ! ! D17 D(13,3,4,5) 180.0 estimate D2E/DX2 ! ! D18 D(13,3,4,12) 0.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D21 D(12,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(12,4,5,10) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 180.0 estimate D2E/DX2 ! ! D25 D(10,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D27 D(4,5,10,11) -180.0 estimate D2E/DX2 ! ! D28 D(6,5,10,11) 0.0 estimate D2E/DX2 ! ! D29 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D30 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D31 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D32 D(9,6,7,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 83 maximum allowed number of steps= 100. 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 1.508609 3 6 0 1.200158 0.000000 2.227413 4 6 0 1.219982 0.000000 3.613895 5 6 0 0.020141 0.000000 4.321784 6 6 0 -1.185847 0.000000 3.630482 7 6 0 -1.186650 0.000000 2.237591 8 1 0 -2.136440 0.000000 1.713892 9 1 0 -2.125572 0.000000 4.174332 10 8 0 0.092467 0.000000 5.691377 11 1 0 -0.797443 -0.000000 6.061174 12 1 0 2.154295 0.000000 4.161412 13 1 0 2.142876 0.000000 1.690128 14 1 0 -1.016948 0.000000 -0.395369 15 1 0 0.502257 0.885934 -0.399495 16 1 0 0.502257 -0.885934 -0.399495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508609 0.000000 3 C 2.530168 1.398950 0.000000 4 C 3.814262 2.433225 1.386624 0.000000 5 C 4.321831 2.813247 2.403920 1.393099 0.000000 6 C 3.819245 2.430757 2.767964 2.405886 1.390074 7 C 2.532775 1.392678 2.386830 2.772380 2.408361 8 H 2.738942 2.146280 3.375884 3.856887 3.384072 9 H 4.684347 3.409419 3.853696 3.392170 2.150773 10 O 5.692128 4.183790 3.636760 2.363730 1.371501 11 H 6.113407 4.621879 4.322978 3.171621 1.921958 12 H 4.685973 3.417361 2.156555 1.082921 2.140172 13 H 2.729185 2.150550 1.085076 2.133685 3.381067 14 H 1.091101 2.158544 3.434319 4.591084 4.829812 15 H 1.093955 2.162868 2.858774 4.172206 4.827814 16 H 1.093955 2.162868 2.858774 4.172206 4.827814 6 7 8 9 10 6 C 0.000000 7 C 1.392892 0.000000 8 H 2.139380 1.084602 0.000000 9 H 1.085751 2.152334 2.460464 0.000000 10 O 2.425154 3.683039 4.559431 2.687214 0.000000 11 H 2.461528 3.843341 4.548821 2.307401 0.963685 12 H 3.382076 3.855257 4.939713 4.279886 2.567475 13 H 3.852969 3.374234 4.279382 4.938716 4.496016 14 H 4.029392 2.638422 2.387937 4.702256 6.187024 15 H 4.458171 3.254459 3.494854 5.348855 6.168592 16 H 4.458171 3.254459 3.494854 5.348855 6.168592 11 12 13 14 15 11 H 0.000000 12 H 3.510250 0.000000 13 H 5.267971 2.471310 0.000000 14 H 6.460273 5.551670 3.785999 0.000000 15 H 6.649386 4.931124 2.800542 1.758659 0.000000 16 H 6.649386 4.931124 2.800542 1.758659 1.771867 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 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 -2.532646 1.383318 0.000000 2 6 0 -1.207055 0.663104 0.000000 3 6 0 -1.148411 -0.734615 0.000000 4 6 0 0.060406 -1.413944 0.000000 5 6 0 1.255224 -0.697609 -0.000000 6 6 0 1.223529 0.692103 -0.000000 7 6 0 0.000000 1.357778 -0.000000 8 1 0 -0.006734 2.442359 -0.000000 9 1 0 2.150029 1.258189 -0.000000 10 8 0 2.424136 -1.415008 -0.000000 11 1 0 3.173916 -0.809600 0.000000 12 1 0 0.095458 -2.496297 0.000000 13 1 0 -2.070570 -1.306466 0.000000 14 1 0 -2.394557 2.465645 0.000000 15 1 0 -3.123455 1.132712 -0.885934 16 1 0 -3.123455 1.132712 0.885934 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5378290 1.4576160 1.1622946 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 204 symmetry adapted cartesian basis functions of A' symmetry. There are 76 symmetry adapted cartesian basis functions of A" symmetry. There are 188 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6195357924 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+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= 264 RedAO= T EigKep= 2.64D-06 NBF= 188 76 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 188 76 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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'. 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) = -346.894709307 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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 -- -19.15730 -10.23464 -10.17734 -10.17539 -10.17481 Alpha occ. eigenvalues -- -10.17353 -10.17024 -10.16697 -1.06593 -0.86024 Alpha occ. eigenvalues -- -0.77132 -0.75345 -0.68693 -0.62757 -0.59551 Alpha occ. eigenvalues -- -0.55096 -0.49154 -0.47086 -0.44153 -0.42732 Alpha occ. eigenvalues -- -0.42637 -0.40905 -0.40670 -0.37819 -0.36097 Alpha occ. eigenvalues -- -0.34317 -0.33342 -0.25971 -0.22490 Alpha virt. eigenvalues -- -0.01890 -0.00399 -0.00190 0.00769 0.02356 Alpha virt. eigenvalues -- 0.02861 0.04778 0.05189 0.05933 0.06432 Alpha virt. eigenvalues -- 0.07361 0.07814 0.08715 0.09262 0.11458 Alpha virt. eigenvalues -- 0.11697 0.12091 0.12658 0.13990 0.14338 Alpha virt. eigenvalues -- 0.15383 0.15430 0.16058 0.16914 0.17578 Alpha virt. eigenvalues -- 0.18032 0.18521 0.20022 0.20497 0.20908 Alpha virt. eigenvalues -- 0.21192 0.21480 0.22438 0.22830 0.24148 Alpha virt. eigenvalues -- 0.24696 0.25069 0.25510 0.26186 0.26514 Alpha virt. eigenvalues -- 0.26837 0.29955 0.30256 0.31842 0.33509 Alpha virt. eigenvalues -- 0.35532 0.36175 0.37036 0.38443 0.41148 Alpha virt. eigenvalues -- 0.45822 0.46626 0.49616 0.50191 0.50702 Alpha virt. eigenvalues -- 0.52304 0.52904 0.53521 0.53998 0.54714 Alpha virt. eigenvalues -- 0.55947 0.56398 0.57412 0.58674 0.60281 Alpha virt. eigenvalues -- 0.60320 0.61756 0.63175 0.63491 0.64376 Alpha virt. eigenvalues -- 0.65911 0.67596 0.68215 0.68737 0.70668 Alpha virt. eigenvalues -- 0.71934 0.74518 0.74720 0.76797 0.76947 Alpha virt. eigenvalues -- 0.78063 0.79434 0.81880 0.81907 0.83712 Alpha virt. eigenvalues -- 0.85536 0.86682 0.87531 0.87941 0.88538 Alpha virt. eigenvalues -- 0.94930 0.99029 1.00936 1.01023 1.05507 Alpha virt. eigenvalues -- 1.05980 1.06518 1.07546 1.11452 1.13540 Alpha virt. eigenvalues -- 1.15661 1.19496 1.20274 1.22046 1.22714 Alpha virt. eigenvalues -- 1.24578 1.25838 1.29184 1.31340 1.32496 Alpha virt. eigenvalues -- 1.34239 1.34376 1.36414 1.37491 1.39277 Alpha virt. eigenvalues -- 1.41965 1.46668 1.50574 1.51457 1.55736 Alpha virt. eigenvalues -- 1.60223 1.61781 1.62114 1.62979 1.68065 Alpha virt. eigenvalues -- 1.70260 1.73473 1.77795 1.77983 1.78909 Alpha virt. eigenvalues -- 1.82744 1.89403 1.92587 1.93458 1.99037 Alpha virt. eigenvalues -- 1.99214 2.01701 2.10310 2.17459 2.17624 Alpha virt. eigenvalues -- 2.20319 2.25811 2.29202 2.33895 2.35880 Alpha virt. eigenvalues -- 2.35892 2.37474 2.39922 2.49945 2.57677 Alpha virt. eigenvalues -- 2.58775 2.63481 2.64286 2.65055 2.68646 Alpha virt. eigenvalues -- 2.73829 2.74043 2.75866 2.76897 2.77237 Alpha virt. eigenvalues -- 2.84868 2.85865 2.87130 2.87900 2.89961 Alpha virt. eigenvalues -- 2.95232 3.03131 3.05432 3.05979 3.08138 Alpha virt. eigenvalues -- 3.11152 3.13767 3.13959 3.16922 3.21994 Alpha virt. eigenvalues -- 3.24198 3.28325 3.30128 3.32570 3.35618 Alpha virt. eigenvalues -- 3.36075 3.36872 3.38089 3.41998 3.44092 Alpha virt. eigenvalues -- 3.44797 3.47642 3.48543 3.54371 3.56281 Alpha virt. eigenvalues -- 3.58196 3.58362 3.59691 3.62272 3.64395 Alpha virt. eigenvalues -- 3.64778 3.67717 3.72098 3.73061 3.78396 Alpha virt. eigenvalues -- 3.79038 3.82070 3.83803 3.86593 3.94281 Alpha virt. eigenvalues -- 3.96409 3.97834 4.04566 4.06978 4.10381 Alpha virt. eigenvalues -- 4.18180 4.21836 4.34531 4.46603 4.54082 Alpha virt. eigenvalues -- 4.67897 4.82279 4.85212 5.00522 5.28429 Alpha virt. eigenvalues -- 5.55979 5.96487 6.83689 6.94670 7.02861 Alpha virt. eigenvalues -- 7.28672 7.33947 23.64379 23.94072 24.02072 Alpha virt. eigenvalues -- 24.06134 24.11485 24.14043 24.22707 49.98941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.396642 0.005155 -0.062260 -0.060648 -0.039138 -0.036332 2 C 0.005155 5.026456 0.243760 0.306044 -0.367955 0.266659 3 C -0.062260 0.243760 5.707341 -0.013045 0.289015 -0.460267 4 C -0.060648 0.306044 -0.013045 6.129318 -0.084078 0.062511 5 C -0.039138 -0.367955 0.289015 -0.084078 5.263661 0.174396 6 C -0.036332 0.266659 -0.460267 0.062511 0.174396 5.900638 7 C 0.076277 -0.024559 0.349229 -0.682044 0.435783 -0.227822 8 H -0.001189 -0.081550 0.013890 -0.010230 0.026806 -0.011706 9 H 0.003815 0.038450 -0.008024 -0.010460 -0.145353 0.468546 10 O 0.000260 0.001652 0.002089 -0.292736 0.412622 -0.094490 11 H 0.000558 0.007880 -0.000280 0.079931 -0.005739 -0.065651 12 H 0.001132 0.029850 -0.080258 0.456233 -0.074864 0.029886 13 H 0.002879 -0.056368 0.394418 -0.069763 0.023663 -0.011963 14 H 0.440281 -0.084053 0.014431 0.005557 -0.000916 0.022088 15 H 0.403724 -0.015861 -0.033039 -0.003736 -0.000244 -0.002483 16 H 0.403724 -0.015861 -0.033039 -0.003736 -0.000244 -0.002483 7 8 9 10 11 12 1 C 0.076277 -0.001189 0.003815 0.000260 0.000558 0.001132 2 C -0.024559 -0.081550 0.038450 0.001652 0.007880 0.029850 3 C 0.349229 0.013890 -0.008024 0.002089 -0.000280 -0.080258 4 C -0.682044 -0.010230 -0.010460 -0.292736 0.079931 0.456233 5 C 0.435783 0.026806 -0.145353 0.412622 -0.005739 -0.074864 6 C -0.227822 -0.011706 0.468546 -0.094490 -0.065651 0.029886 7 C 6.317661 0.390381 -0.015008 0.037848 -0.020504 -0.019503 8 H 0.390381 0.598074 -0.006721 -0.000477 -0.000106 0.000106 9 H -0.015008 -0.006721 0.605712 -0.009219 0.011361 -0.000392 10 O 0.037848 -0.000477 -0.009219 8.137623 0.246436 0.001729 11 H -0.020504 -0.000106 0.011361 0.246436 0.479067 -0.000483 12 H -0.019503 0.000106 -0.000392 0.001729 -0.000483 0.570955 13 H 0.045991 -0.000478 0.000109 -0.000620 0.000053 -0.006576 14 H -0.030037 0.005580 -0.000072 -0.000004 0.000001 0.000020 15 H 0.009706 0.000066 0.000022 -0.000011 0.000000 -0.000012 16 H 0.009706 0.000066 0.000022 -0.000011 0.000000 -0.000012 13 14 15 16 1 C 0.002879 0.440281 0.403724 0.403724 2 C -0.056368 -0.084053 -0.015861 -0.015861 3 C 0.394418 0.014431 -0.033039 -0.033039 4 C -0.069763 0.005557 -0.003736 -0.003736 5 C 0.023663 -0.000916 -0.000244 -0.000244 6 C -0.011963 0.022088 -0.002483 -0.002483 7 C 0.045991 -0.030037 0.009706 0.009706 8 H -0.000478 0.005580 0.000066 0.000066 9 H 0.000109 -0.000072 0.000022 0.000022 10 O -0.000620 -0.000004 -0.000011 -0.000011 11 H 0.000053 0.000001 0.000000 0.000000 12 H -0.006576 0.000020 -0.000012 -0.000012 13 H 0.594223 -0.000088 0.001503 0.001503 14 H -0.000088 0.567007 -0.026441 -0.026441 15 H 0.001503 -0.026441 0.575145 -0.040050 16 H 0.001503 -0.026441 -0.040050 0.575145 Mulliken charges: 1 1 C -0.534879 2 C 0.720303 3 C -0.323961 4 C 0.190884 5 C 0.092584 6 C -0.011526 7 C -0.653104 8 H 0.077488 9 H 0.067213 10 O -0.442691 11 H 0.267474 12 H 0.092189 13 H 0.081515 14 H 0.113088 15 H 0.131712 16 H 0.131712 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.158367 2 C 0.720303 3 C -0.242446 4 C 0.283073 5 C 0.092584 6 C 0.055687 7 C -0.575616 10 O -0.175217 Electronic spatial extent (au): = 1008.5291 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2451 Y= 1.3318 Z= -0.0000 Tot= 1.3541 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0257 YY= -47.6158 ZZ= -51.5789 XY= 3.5296 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3811 YY= -1.2090 ZZ= -5.1721 XY= 3.5296 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.0174 YYY= 0.8463 ZZZ= -0.0000 XYY= -5.8854 XXY= 5.2373 XXZ= -0.0000 XZZ= 1.6515 YZZ= -1.5540 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -701.3003 YYYY= -450.8550 ZZZZ= -66.3764 XXXY= 150.0102 XXXZ= 0.0000 YYYX= 153.8038 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -233.3207 XXZZ= -149.6044 YYZZ= -97.0492 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 44.9901 N-N= 3.426195357924D+02 E-N=-1.492959077079D+03 KE= 3.454429124832D+02 Symmetry A' KE= 3.323860636585D+02 Symmetry A" KE= 1.305684882469D+01 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 -0.001446440 -0.000000000 -0.000126400 2 6 -0.000027933 -0.000000000 0.000133659 3 6 -0.000016387 0.000000000 -0.000102027 4 6 -0.000030087 -0.000000000 0.000079689 5 6 0.000078754 0.000000000 -0.000001427 6 6 -0.000037911 0.000000000 -0.000060127 7 6 -0.000037468 -0.000000000 0.000103983 8 1 0.000013587 0.000000000 -0.000004337 9 1 0.000001871 -0.000000000 0.000005132 10 8 -0.000007745 -0.000000000 -0.000006846 11 1 -0.000003246 -0.000000000 0.000001921 12 1 0.000003362 0.000000000 -0.000011126 13 1 -0.000002605 -0.000000000 0.000003871 14 1 -0.000496835 -0.000000000 0.000385097 15 1 0.001004542 -0.001070642 -0.000200532 16 1 0.001004542 0.001070642 -0.000200532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001446440 RMS 0.000380653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001300306 RMS 0.000253323 Search for a local minimum. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00652 0.01529 0.02069 0.02144 0.02177 Eigenvalues --- 0.02183 0.02184 0.02197 0.02203 0.02214 Eigenvalues --- 0.02231 0.07061 0.07137 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22966 0.24000 0.25000 Eigenvalues --- 0.25000 0.31491 0.34360 0.34360 0.34686 Eigenvalues --- 0.35308 0.35388 0.35444 0.35644 0.42429 Eigenvalues --- 0.42745 0.46315 0.46820 0.47041 0.47614 Eigenvalues --- 0.50689 0.54688 RFO step: Lambda=-4.83025826D-05 EMin= 6.52072146D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00258724 RMS(Int)= 0.00001157 Iteration 2 RMS(Cart)= 0.00001061 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 ClnCor: largest displacement from symmetrization is 3.74D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85086 0.00014 0.00000 0.00045 0.00045 2.85131 R2 2.06188 0.00032 0.00000 0.00093 0.00093 2.06281 R3 2.06727 -0.00033 0.00000 -0.00097 -0.00097 2.06631 R4 2.06727 -0.00033 0.00000 -0.00097 -0.00097 2.06631 R5 2.64363 -0.00004 0.00000 -0.00009 -0.00009 2.64354 R6 2.63178 0.00005 0.00000 0.00011 0.00011 2.63189 R7 2.62034 0.00005 0.00000 0.00009 0.00009 2.62043 R8 2.05050 -0.00000 0.00000 -0.00001 -0.00001 2.05049 R9 2.63258 -0.00004 0.00000 -0.00008 -0.00008 2.63250 R10 2.04642 -0.00000 0.00000 -0.00001 -0.00001 2.04642 R11 2.62686 0.00004 0.00000 0.00009 0.00009 2.62695 R12 2.59176 -0.00001 0.00000 -0.00001 -0.00001 2.59175 R13 2.63218 -0.00004 0.00000 -0.00008 -0.00008 2.63210 R14 2.05177 0.00000 0.00000 0.00000 0.00000 2.05177 R15 2.04960 -0.00001 0.00000 -0.00003 -0.00003 2.04957 R16 1.82110 0.00000 0.00000 0.00001 0.00001 1.82111 A1 1.94159 -0.00050 0.00000 0.00005 0.00005 1.94164 A2 1.94463 0.00032 0.00000 0.00039 0.00038 1.94501 A3 1.94463 0.00032 0.00000 0.00039 0.00038 1.94501 A4 1.87087 0.00058 0.00000 0.00660 0.00659 1.87746 A5 1.87087 0.00058 0.00000 0.00660 0.00659 1.87746 A6 1.88778 -0.00130 0.00000 -0.01397 -0.01398 1.87379 A7 2.11042 -0.00010 0.00000 -0.00042 -0.00042 2.11001 A8 2.12168 0.00010 0.00000 0.00042 0.00042 2.12210 A9 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 A10 2.12472 0.00000 0.00000 0.00002 0.00002 2.12474 A11 2.08395 -0.00000 0.00000 0.00000 0.00000 2.08395 A12 2.07452 -0.00000 0.00000 -0.00002 -0.00002 2.07449 A13 2.08952 -0.00001 0.00000 -0.00003 -0.00003 2.08950 A14 2.11516 -0.00001 0.00000 -0.00006 -0.00006 2.11510 A15 2.07850 0.00001 0.00000 0.00009 0.00009 2.07859 A16 2.08807 0.00000 0.00000 0.00002 0.00002 2.08809 A17 2.05106 0.00001 0.00000 0.00004 0.00004 2.05110 A18 2.14405 -0.00001 0.00000 -0.00006 -0.00006 2.14400 A19 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A20 2.09646 -0.00001 0.00000 -0.00004 -0.00004 2.09642 A21 2.09486 0.00001 0.00000 0.00004 0.00004 2.09489 A22 2.12110 -0.00000 0.00000 -0.00001 -0.00001 2.12109 A23 2.08681 -0.00001 0.00000 -0.00006 -0.00006 2.08675 A24 2.07528 0.00001 0.00000 0.00007 0.00007 2.07535 A25 1.91187 0.00000 0.00000 0.00001 0.00001 1.91188 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.05505 0.00061 0.00000 0.00865 0.00865 -1.04641 D4 2.08654 0.00061 0.00000 0.00865 0.00865 2.09519 D5 1.05505 -0.00061 0.00000 -0.00865 -0.00865 1.04641 D6 -2.08654 -0.00061 0.00000 -0.00865 -0.00865 -2.09519 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001300 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.010437 0.001800 NO RMS Displacement 0.002588 0.001200 NO Predicted change in Energy=-2.414448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001757 0.000000 -0.000155 2 6 0 -0.001584 0.000000 1.508693 3 6 0 1.198915 0.000000 2.226834 4 6 0 1.219506 -0.000000 3.613355 5 6 0 0.020074 -0.000000 4.321855 6 6 0 -1.186331 -0.000000 3.631186 7 6 0 -1.187893 -0.000000 2.238338 8 1 0 -2.137919 -0.000000 1.715097 9 1 0 -2.125740 -0.000000 4.175582 10 8 0 0.093065 -0.000000 5.691407 11 1 0 -0.796665 -0.000000 6.061645 12 1 0 2.154152 -0.000000 4.160296 13 1 0 2.141342 0.000000 1.689053 14 1 0 -1.019192 0.000000 -0.395634 15 1 0 0.507780 0.881012 -0.399911 16 1 0 0.507780 -0.881012 -0.399911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508848 0.000000 3 C 2.530038 1.398901 0.000000 4 C 3.814306 2.433241 1.386673 0.000000 5 C 4.322065 2.813245 2.403909 1.393057 0.000000 6 C 3.819666 2.430761 2.767960 2.405903 1.390121 7 C 2.533331 1.392735 2.386836 2.772407 2.408367 8 H 2.739575 2.146283 3.375846 3.856901 3.384099 9 H 4.684878 3.409448 3.853693 3.392163 2.150794 10 O 5.692351 4.183784 3.636780 2.363719 1.371496 11 H 6.113697 4.621853 4.322975 3.171604 1.921960 12 H 4.685861 3.417338 2.156560 1.082917 2.140184 13 H 2.728791 2.150503 1.085070 2.133710 3.381039 14 H 1.091594 2.159164 3.434726 4.591706 4.830609 15 H 1.093442 2.162962 2.855458 4.170016 4.827951 16 H 1.093442 2.162962 2.855458 4.170016 4.827951 6 7 8 9 10 6 C 0.000000 7 C 1.392849 0.000000 8 H 2.139373 1.084587 0.000000 9 H 1.085752 2.152318 2.460516 0.000000 10 O 2.425153 3.683007 4.559423 2.687159 0.000000 11 H 2.461497 3.843272 4.548785 2.307309 0.963689 12 H 3.382127 3.855281 4.939724 4.279919 2.567562 13 H 3.852958 3.374244 4.279341 4.938706 4.496029 14 H 4.030288 2.639369 2.388877 4.703240 6.187826 15 H 4.460486 3.257583 3.499880 5.352265 6.168656 16 H 4.460486 3.257583 3.499880 5.352265 6.168656 11 12 13 14 15 11 H 0.000000 12 H 3.510334 0.000000 13 H 5.267964 2.471277 0.000000 14 H 6.461112 5.552172 3.786146 0.000000 15 H 6.650523 4.927698 2.794365 1.762908 0.000000 16 H 6.650523 4.927698 2.794365 1.762908 1.762025 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 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 -2.533211 1.382679 -0.000000 2 6 0 -1.206976 0.663150 -0.000000 3 6 0 -1.148076 -0.734510 0.000000 4 6 0 0.060896 -1.413664 0.000000 5 6 0 1.255543 -0.697125 0.000000 6 6 0 1.223606 0.692629 -0.000000 7 6 0 0.000000 1.358074 -0.000000 8 1 0 -0.006997 2.442639 -0.000000 9 1 0 2.150029 1.258843 -0.000000 10 8 0 2.424616 -1.414250 0.000000 11 1 0 3.174263 -0.808673 0.000000 12 1 0 0.096060 -2.496010 0.000000 13 1 0 -2.070123 -1.306530 0.000000 14 1 0 -2.395764 2.465586 -0.000000 15 1 0 -3.127541 1.125375 -0.881012 16 1 0 -3.127541 1.125375 0.881012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5378729 1.4575870 1.1621843 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 204 symmetry adapted cartesian basis functions of A' symmetry. There are 76 symmetry adapted cartesian basis functions of A" symmetry. There are 188 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6159316697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+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= 264 RedAO= T EigKep= 2.64D-06 NBF= 188 76 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 188 76 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385145/Gau-257735.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000225 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -346.894737442 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0042 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 -0.000731141 -0.000000000 0.000070095 2 6 0.000027565 0.000000000 -0.000023917 3 6 -0.000013767 -0.000000000 -0.000000470 4 6 -0.000005445 -0.000000000 0.000013272 5 6 0.000018148 0.000000000 -0.000002033 6 6 0.000000899 0.000000000 -0.000025811 7 6 0.000005859 0.000000000 -0.000023716 8 1 -0.000005617 0.000000000 -0.000005277 9 1 0.000002552 0.000000000 0.000000094 10 8 -0.000005155 -0.000000000 0.000005418 11 1 0.000001051 0.000000000 -0.000000390 12 1 0.000001868 0.000000000 -0.000004015 13 1 0.000008911 -0.000000000 0.000008171 14 1 0.000169161 -0.000000000 0.000177765 15 1 0.000262556 -0.000047533 -0.000094594 16 1 0.000262556 0.000047533 -0.000094594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731141 RMS 0.000126128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226360 RMS 0.000055771 Search for a local minimum. Step number 2 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.81D-05 DEPred=-2.41D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 5.0454D-01 7.2573D-02 Trust test= 1.17D+00 RLast= 2.42D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00652 0.01529 0.02069 0.02144 0.02177 Eigenvalues --- 0.02183 0.02184 0.02197 0.02203 0.02214 Eigenvalues --- 0.02231 0.05937 0.07102 0.15367 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.22000 0.22967 0.24000 0.25000 Eigenvalues --- 0.25077 0.31535 0.34360 0.34492 0.35308 Eigenvalues --- 0.35388 0.35442 0.35644 0.35701 0.42429 Eigenvalues --- 0.42747 0.46318 0.46824 0.47040 0.47617 Eigenvalues --- 0.50689 0.54688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.22711575D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22275 -0.22275 Iteration 1 RMS(Cart)= 0.00048641 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000081 ClnCor: largest displacement from symmetrization is 1.06D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85131 -0.00006 0.00010 -0.00032 -0.00022 2.85109 R2 2.06281 -0.00022 0.00021 -0.00096 -0.00075 2.06206 R3 2.06631 0.00012 -0.00022 0.00061 0.00040 2.06671 R4 2.06631 0.00012 -0.00022 0.00061 0.00040 2.06671 R5 2.64354 0.00000 -0.00002 0.00003 0.00001 2.64355 R6 2.63189 -0.00003 0.00002 -0.00011 -0.00008 2.63181 R7 2.62043 0.00000 0.00002 -0.00001 0.00001 2.62044 R8 2.05049 0.00000 -0.00000 0.00002 0.00001 2.05050 R9 2.63250 -0.00001 -0.00002 -0.00001 -0.00003 2.63247 R10 2.04642 -0.00000 -0.00000 0.00000 -0.00000 2.04641 R11 2.62695 0.00001 0.00002 0.00001 0.00003 2.62698 R12 2.59175 0.00000 -0.00000 0.00001 0.00001 2.59176 R13 2.63210 -0.00001 -0.00002 -0.00002 -0.00004 2.63206 R14 2.05177 -0.00000 0.00000 -0.00001 -0.00001 2.05177 R15 2.04957 0.00001 -0.00001 0.00003 0.00002 2.04960 R16 1.82111 -0.00000 0.00000 -0.00000 -0.00000 1.82111 A1 1.94164 -0.00010 0.00001 -0.00007 -0.00006 1.94158 A2 1.94501 0.00005 0.00009 -0.00003 0.00005 1.94506 A3 1.94501 0.00005 0.00009 -0.00003 0.00005 1.94506 A4 1.87746 0.00011 0.00147 0.00008 0.00155 1.87901 A5 1.87746 0.00011 0.00147 0.00008 0.00155 1.87901 A6 1.87379 -0.00023 -0.00311 -0.00002 -0.00314 1.87065 A7 2.11001 0.00005 -0.00009 0.00032 0.00023 2.11024 A8 2.12210 -0.00006 0.00009 -0.00038 -0.00028 2.12181 A9 2.05108 0.00001 -0.00000 0.00006 0.00005 2.05114 A10 2.12474 -0.00000 0.00000 -0.00001 -0.00001 2.12473 A11 2.08395 0.00001 0.00000 0.00009 0.00009 2.08404 A12 2.07449 -0.00001 -0.00000 -0.00008 -0.00008 2.07441 A13 2.08950 -0.00001 -0.00001 -0.00002 -0.00003 2.08947 A14 2.11510 -0.00000 -0.00001 -0.00001 -0.00002 2.11508 A15 2.07859 0.00001 0.00002 0.00003 0.00005 2.07864 A16 2.08809 -0.00000 0.00000 -0.00001 -0.00001 2.08808 A17 2.05110 0.00001 0.00001 0.00002 0.00003 2.05113 A18 2.14400 -0.00000 -0.00001 -0.00001 -0.00002 2.14398 A19 2.09187 0.00001 0.00000 0.00005 0.00005 2.09192 A20 2.09642 -0.00001 -0.00001 -0.00003 -0.00004 2.09639 A21 2.09489 -0.00000 0.00001 -0.00002 -0.00001 2.09488 A22 2.12109 -0.00001 -0.00000 -0.00005 -0.00005 2.12104 A23 2.08675 0.00000 -0.00001 0.00003 0.00001 2.08676 A24 2.07535 0.00001 0.00002 0.00003 0.00004 2.07539 A25 1.91188 0.00000 0.00000 0.00000 0.00000 1.91188 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04641 0.00011 0.00193 0.00003 0.00196 -1.04445 D4 2.09519 0.00011 0.00193 0.00003 0.00196 2.09715 D5 1.04641 -0.00011 -0.00193 -0.00003 -0.00196 1.04445 D6 -2.09519 -0.00011 -0.00193 -0.00003 -0.00196 -2.09715 D7 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D20 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D21 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D27 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D30 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001885 0.001800 NO RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-1.113558D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002449 0.000000 -0.000035 2 6 0 -0.001801 0.000000 1.508698 3 6 0 1.198766 0.000000 2.226738 4 6 0 1.219463 -0.000000 3.613261 5 6 0 0.020078 -0.000000 4.321813 6 6 0 -1.186367 -0.000000 3.631184 7 6 0 -1.188050 -0.000000 2.238357 8 1 0 -2.138110 -0.000000 1.715153 9 1 0 -2.125732 -0.000000 4.175649 10 8 0 0.093098 -0.000000 5.691369 11 1 0 -0.796622 -0.000000 6.061627 12 1 0 2.154162 -0.000000 4.160109 13 1 0 2.141202 0.000000 1.688958 14 1 0 -1.019661 0.000000 -0.394991 15 1 0 0.508777 0.880165 -0.400080 16 1 0 0.508777 -0.880165 -0.400080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508733 0.000000 3 C 2.530106 1.398907 0.000000 4 C 3.814312 2.433242 1.386677 0.000000 5 C 4.321907 2.813200 2.403881 1.393043 0.000000 6 C 3.819347 2.430667 2.767910 2.405897 1.390136 7 C 2.532993 1.392692 2.386844 2.772449 2.408394 8 H 2.739146 2.146263 3.375865 3.856956 3.384147 9 H 4.684514 3.409357 3.853640 3.392140 2.150783 10 O 5.692206 4.183747 3.636780 2.363733 1.371502 11 H 6.113466 4.621786 4.322956 3.171608 1.921966 12 H 4.685912 3.417332 2.156550 1.082916 2.140202 13 H 2.729091 2.150570 1.085077 2.133669 3.380989 14 H 1.091197 2.158719 3.434367 4.591269 4.830040 15 H 1.093653 2.163056 2.854986 4.169732 4.828021 16 H 1.093653 2.163056 2.854986 4.169732 4.828021 6 7 8 9 10 6 C 0.000000 7 C 1.392827 0.000000 8 H 2.139390 1.084600 0.000000 9 H 1.085748 2.152289 2.460527 0.000000 10 O 2.425159 3.683019 4.559450 2.687120 0.000000 11 H 2.461495 3.843255 4.548784 2.307260 0.963687 12 H 3.382144 3.855323 4.939779 4.279923 2.567634 13 H 3.852915 3.374278 4.279392 4.938659 4.496000 14 H 4.029624 2.638726 2.388228 4.702567 6.187245 15 H 4.460862 3.258107 3.500702 5.352814 6.168730 16 H 4.460862 3.258107 3.500702 5.352814 6.168730 11 12 13 14 15 11 H 0.000000 12 H 3.510399 0.000000 13 H 5.267926 2.471185 0.000000 14 H 6.460469 5.551764 3.786013 0.000000 15 H 6.650746 4.927201 2.793489 1.763757 0.000000 16 H 6.650746 4.927201 2.793489 1.763757 1.760329 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 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 -2.532870 1.383033 -0.000000 2 6 0 -1.206934 0.663192 -0.000000 3 6 0 -1.148101 -0.734477 0.000000 4 6 0 0.060848 -1.413680 0.000000 5 6 0 1.255490 -0.697161 0.000000 6 6 0 1.223555 0.692609 -0.000000 7 6 0 0.000000 1.358102 -0.000000 8 1 0 -0.006990 2.442680 -0.000000 9 1 0 2.149996 1.258786 -0.000000 10 8 0 2.424580 -1.414269 0.000000 11 1 0 3.174218 -0.808681 0.000000 12 1 0 0.095945 -2.496027 0.000000 13 1 0 -2.070129 -1.306540 0.000000 14 1 0 -2.395109 2.465499 -0.000000 15 1 0 -3.128248 1.124359 -0.880165 16 1 0 -3.128248 1.124359 0.880165 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5378543 1.4576653 1.1622172 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 204 symmetry adapted cartesian basis functions of A' symmetry. There are 76 symmetry adapted cartesian basis functions of A" symmetry. There are 188 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6202875294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+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= 264 RedAO= T EigKep= 2.64D-06 NBF= 188 76 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 188 76 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385145/Gau-257735.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000009 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") (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -346.894738589 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0042 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 -0.000072452 -0.000000000 0.000023855 2 6 0.000047838 0.000000000 -0.000019170 3 6 -0.000009962 -0.000000000 0.000007951 4 6 -0.000001859 0.000000000 -0.000001985 5 6 -0.000006461 -0.000000000 0.000000312 6 6 -0.000001092 -0.000000000 0.000004899 7 6 -0.000007494 -0.000000000 -0.000003059 8 1 0.000000345 -0.000000000 0.000001806 9 1 -0.000000289 -0.000000000 0.000002939 10 8 -0.000000852 -0.000000000 0.000002016 11 1 -0.000000247 0.000000000 -0.000000769 12 1 0.000000425 0.000000000 -0.000001496 13 1 0.000000801 -0.000000000 0.000001389 14 1 0.000029233 0.000000000 0.000005107 15 1 0.000011033 0.000014911 -0.000011898 16 1 0.000011033 -0.000014911 -0.000011898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072452 RMS 0.000014896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032640 RMS 0.000007524 Search for a local minimum. Step number 3 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.15D-06 DEPred=-1.11D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.58D-03 DXNew= 5.0454D-01 1.6737D-02 Trust test= 1.03D+00 RLast= 5.58D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00652 0.01529 0.02069 0.02144 0.02177 Eigenvalues --- 0.02183 0.02184 0.02197 0.02203 0.02214 Eigenvalues --- 0.02231 0.05896 0.07095 0.15389 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16035 0.22012 0.22974 0.24012 0.24994 Eigenvalues --- 0.25017 0.31529 0.34360 0.34498 0.35083 Eigenvalues --- 0.35310 0.35388 0.35447 0.35644 0.42432 Eigenvalues --- 0.42761 0.46322 0.46864 0.47048 0.47618 Eigenvalues --- 0.50689 0.54688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.28459720D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10987 -0.13034 0.02047 Iteration 1 RMS(Cart)= 0.00006283 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 2.36D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85109 -0.00001 -0.00003 0.00002 -0.00002 2.85107 R2 2.06206 -0.00003 -0.00010 0.00001 -0.00009 2.06197 R3 2.06671 0.00002 0.00006 0.00000 0.00007 2.06677 R4 2.06671 0.00002 0.00006 0.00000 0.00007 2.06677 R5 2.64355 -0.00000 0.00000 -0.00001 -0.00001 2.64354 R6 2.63181 0.00001 -0.00001 0.00004 0.00003 2.63184 R7 2.62044 0.00000 -0.00000 0.00000 0.00000 2.62044 R8 2.05050 0.00000 0.00000 -0.00000 0.00000 2.05050 R9 2.63247 0.00000 -0.00000 0.00001 0.00001 2.63248 R10 2.04641 -0.00000 -0.00000 -0.00000 -0.00000 2.04641 R11 2.62698 -0.00001 0.00000 -0.00002 -0.00002 2.62696 R12 2.59176 0.00000 0.00000 0.00000 0.00000 2.59177 R13 2.63206 0.00000 -0.00000 0.00001 0.00001 2.63207 R14 2.05177 0.00000 -0.00000 0.00001 0.00001 2.05177 R15 2.04960 -0.00000 0.00000 -0.00001 -0.00000 2.04959 R16 1.82111 -0.00000 -0.00000 -0.00000 -0.00000 1.82110 A1 1.94158 0.00001 -0.00001 0.00006 0.00005 1.94164 A2 1.94506 0.00000 -0.00000 0.00002 0.00002 1.94508 A3 1.94506 0.00000 -0.00000 0.00002 0.00002 1.94508 A4 1.87901 -0.00000 0.00004 -0.00004 -0.00001 1.87900 A5 1.87901 -0.00000 0.00004 -0.00004 -0.00001 1.87900 A6 1.87065 -0.00001 -0.00006 -0.00003 -0.00009 1.87057 A7 2.11024 0.00003 0.00003 0.00011 0.00014 2.11038 A8 2.12181 -0.00003 -0.00004 -0.00007 -0.00011 2.12170 A9 2.05114 -0.00001 0.00001 -0.00004 -0.00003 2.05110 A10 2.12473 0.00000 -0.00000 0.00000 0.00000 2.12473 A11 2.08404 0.00000 0.00001 -0.00000 0.00001 2.08405 A12 2.07441 -0.00000 -0.00001 -0.00000 -0.00001 2.07440 A13 2.08947 0.00001 -0.00000 0.00002 0.00002 2.08949 A14 2.11508 -0.00000 -0.00000 -0.00002 -0.00002 2.11506 A15 2.07864 -0.00000 0.00000 -0.00000 0.00000 2.07864 A16 2.08808 -0.00000 -0.00000 -0.00001 -0.00001 2.08807 A17 2.05113 0.00000 0.00000 0.00001 0.00001 2.05114 A18 2.14398 -0.00000 -0.00000 -0.00000 -0.00000 2.14398 A19 2.09192 -0.00000 0.00001 -0.00002 -0.00001 2.09190 A20 2.09639 -0.00000 -0.00000 -0.00001 -0.00001 2.09637 A21 2.09488 0.00000 -0.00000 0.00003 0.00003 2.09491 A22 2.12104 0.00001 -0.00001 0.00004 0.00003 2.12107 A23 2.08676 -0.00000 0.00000 -0.00001 -0.00000 2.08676 A24 2.07539 -0.00000 0.00000 -0.00003 -0.00003 2.07536 A25 1.91188 -0.00000 0.00000 -0.00001 -0.00001 1.91187 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04445 0.00000 0.00004 0.00000 0.00004 -1.04441 D4 2.09715 0.00000 0.00004 0.00000 0.00004 2.09719 D5 1.04445 -0.00000 -0.00004 -0.00000 -0.00004 1.04441 D6 -2.09715 -0.00000 -0.00004 -0.00000 -0.00004 -2.09719 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000179 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-7.574461D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5087 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3989 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3927 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3867 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0851 -DE/DX = 0.0 ! ! R9 R(4,5) 1.393 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0829 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3901 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3715 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3928 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0857 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0846 -DE/DX = 0.0 ! ! R16 R(10,11) 0.9637 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.2444 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.4437 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.4437 -DE/DX = 0.0 ! ! A4 A(14,1,15) 107.6594 -DE/DX = 0.0 ! ! A5 A(14,1,16) 107.6594 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.1806 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9076 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.571 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.5214 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.7382 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.4068 -DE/DX = 0.0 ! ! A12 A(4,3,13) 118.8551 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.7178 -DE/DX = 0.0 ! ! A14 A(3,4,12) 121.1851 -DE/DX = 0.0 ! ! A15 A(5,4,12) 119.0971 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.638 -DE/DX = 0.0 ! ! A17 A(4,5,10) 117.5211 -DE/DX = 0.0 ! ! A18 A(6,5,10) 122.8409 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.8582 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1141 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.0278 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.5264 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.5625 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.9111 -DE/DX = 0.0 ! ! A25 A(5,10,11) 109.5428 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -59.8423 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 120.1577 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 59.8423 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -120.1577 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,13) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,12) 180.0 -DE/DX = 0.0 ! ! D17 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D21 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(12,4,5,10) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 0.0 -DE/DX = 0.0 ! ! D29 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D31 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002449 0.000000 -0.000035 2 6 0 -0.001801 0.000000 1.508698 3 6 0 1.198766 0.000000 2.226738 4 6 0 1.219463 -0.000000 3.613261 5 6 0 0.020078 -0.000000 4.321813 6 6 0 -1.186367 -0.000000 3.631184 7 6 0 -1.188050 -0.000000 2.238357 8 1 0 -2.138110 -0.000000 1.715153 9 1 0 -2.125732 -0.000000 4.175649 10 8 0 0.093098 -0.000000 5.691369 11 1 0 -0.796622 -0.000000 6.061627 12 1 0 2.154162 -0.000000 4.160109 13 1 0 2.141202 0.000000 1.688958 14 1 0 -1.019661 0.000000 -0.394991 15 1 0 0.508777 0.880165 -0.400080 16 1 0 0.508777 -0.880165 -0.400080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508733 0.000000 3 C 2.530106 1.398907 0.000000 4 C 3.814312 2.433242 1.386677 0.000000 5 C 4.321907 2.813200 2.403881 1.393043 0.000000 6 C 3.819347 2.430667 2.767910 2.405897 1.390136 7 C 2.532993 1.392692 2.386844 2.772449 2.408394 8 H 2.739146 2.146263 3.375865 3.856956 3.384147 9 H 4.684514 3.409357 3.853640 3.392140 2.150783 10 O 5.692206 4.183747 3.636780 2.363733 1.371502 11 H 6.113466 4.621786 4.322956 3.171608 1.921966 12 H 4.685912 3.417332 2.156550 1.082916 2.140202 13 H 2.729091 2.150570 1.085077 2.133669 3.380989 14 H 1.091197 2.158719 3.434367 4.591269 4.830040 15 H 1.093653 2.163056 2.854986 4.169732 4.828021 16 H 1.093653 2.163056 2.854986 4.169732 4.828021 6 7 8 9 10 6 C 0.000000 7 C 1.392827 0.000000 8 H 2.139390 1.084600 0.000000 9 H 1.085748 2.152289 2.460527 0.000000 10 O 2.425159 3.683019 4.559450 2.687120 0.000000 11 H 2.461495 3.843255 4.548784 2.307260 0.963687 12 H 3.382144 3.855323 4.939779 4.279923 2.567634 13 H 3.852915 3.374278 4.279392 4.938659 4.496000 14 H 4.029624 2.638726 2.388228 4.702567 6.187245 15 H 4.460862 3.258107 3.500702 5.352814 6.168730 16 H 4.460862 3.258107 3.500702 5.352814 6.168730 11 12 13 14 15 11 H 0.000000 12 H 3.510399 0.000000 13 H 5.267926 2.471185 0.000000 14 H 6.460469 5.551764 3.786013 0.000000 15 H 6.650746 4.927201 2.793489 1.763757 0.000000 16 H 6.650746 4.927201 2.793489 1.763757 1.760329 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 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 -2.532870 1.383033 -0.000000 2 6 0 -1.206934 0.663192 -0.000000 3 6 0 -1.148101 -0.734477 -0.000000 4 6 0 0.060848 -1.413680 0.000000 5 6 0 1.255490 -0.697161 0.000000 6 6 0 1.223555 0.692609 0.000000 7 6 0 0.000000 1.358102 -0.000000 8 1 0 -0.006990 2.442680 -0.000000 9 1 0 2.149996 1.258786 0.000000 10 8 0 2.424580 -1.414269 0.000000 11 1 0 3.174218 -0.808681 0.000000 12 1 0 0.095945 -2.496027 0.000000 13 1 0 -2.070129 -1.306540 -0.000000 14 1 0 -2.395109 2.465499 -0.000000 15 1 0 -3.128248 1.124359 -0.880165 16 1 0 -3.128248 1.124359 0.880165 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5378543 1.4576653 1.1622172 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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 -- -19.15728 -10.23463 -10.17739 -10.17540 -10.17482 Alpha occ. eigenvalues -- -10.17355 -10.17025 -10.16697 -1.06592 -0.86025 Alpha occ. eigenvalues -- -0.77133 -0.75347 -0.68696 -0.62763 -0.59550 Alpha occ. eigenvalues -- -0.55097 -0.49177 -0.47081 -0.44154 -0.42736 Alpha occ. eigenvalues -- -0.42552 -0.40861 -0.40740 -0.37870 -0.36120 Alpha occ. eigenvalues -- -0.34325 -0.33324 -0.25972 -0.22482 Alpha virt. eigenvalues -- -0.01892 -0.00398 -0.00189 0.00764 0.02351 Alpha virt. eigenvalues -- 0.02860 0.04770 0.05202 0.05941 0.06426 Alpha virt. eigenvalues -- 0.07363 0.07812 0.08713 0.09264 0.11464 Alpha virt. eigenvalues -- 0.11703 0.12101 0.12634 0.13992 0.14339 Alpha virt. eigenvalues -- 0.15381 0.15420 0.16062 0.16914 0.17595 Alpha virt. eigenvalues -- 0.18024 0.18521 0.20018 0.20494 0.20917 Alpha virt. eigenvalues -- 0.21128 0.21493 0.22436 0.22834 0.24137 Alpha virt. eigenvalues -- 0.24679 0.25066 0.25546 0.26188 0.26520 Alpha virt. eigenvalues -- 0.26827 0.29951 0.30246 0.31847 0.33506 Alpha virt. eigenvalues -- 0.35528 0.36204 0.37041 0.38424 0.41130 Alpha virt. eigenvalues -- 0.45807 0.46614 0.49593 0.50185 0.50744 Alpha virt. eigenvalues -- 0.52300 0.52903 0.53520 0.53998 0.54728 Alpha virt. eigenvalues -- 0.55957 0.56398 0.57414 0.58608 0.60275 Alpha virt. eigenvalues -- 0.60303 0.61764 0.63172 0.63486 0.64359 Alpha virt. eigenvalues -- 0.65946 0.67600 0.68230 0.68735 0.70670 Alpha virt. eigenvalues -- 0.71956 0.74543 0.74740 0.76794 0.76947 Alpha virt. eigenvalues -- 0.78068 0.79448 0.81855 0.81930 0.83703 Alpha virt. eigenvalues -- 0.85541 0.86689 0.87535 0.87956 0.88527 Alpha virt. eigenvalues -- 0.94903 0.99013 1.01019 1.01035 1.05508 Alpha virt. eigenvalues -- 1.05982 1.06517 1.07514 1.11454 1.13517 Alpha virt. eigenvalues -- 1.15659 1.19482 1.20299 1.22039 1.22883 Alpha virt. eigenvalues -- 1.24470 1.25836 1.29187 1.31330 1.32484 Alpha virt. eigenvalues -- 1.34265 1.34365 1.36441 1.37481 1.39201 Alpha virt. eigenvalues -- 1.41914 1.46635 1.50571 1.51447 1.55759 Alpha virt. eigenvalues -- 1.60160 1.61784 1.62119 1.62975 1.68075 Alpha virt. eigenvalues -- 1.70268 1.73470 1.77799 1.77959 1.78821 Alpha virt. eigenvalues -- 1.82636 1.89478 1.92740 1.93427 1.99162 Alpha virt. eigenvalues -- 1.99202 2.01718 2.10305 2.17426 2.17571 Alpha virt. eigenvalues -- 2.20184 2.25835 2.29264 2.33924 2.35193 Alpha virt. eigenvalues -- 2.35842 2.37527 2.40531 2.50291 2.57712 Alpha virt. eigenvalues -- 2.58781 2.63870 2.64277 2.65074 2.68660 Alpha virt. eigenvalues -- 2.73566 2.73981 2.75865 2.76890 2.77265 Alpha virt. eigenvalues -- 2.84866 2.85553 2.87128 2.87935 2.89949 Alpha virt. eigenvalues -- 2.95265 3.03234 3.05431 3.05870 3.08093 Alpha virt. eigenvalues -- 3.11146 3.13751 3.13969 3.16888 3.22205 Alpha virt. eigenvalues -- 3.24134 3.28260 3.30134 3.32581 3.35618 Alpha virt. eigenvalues -- 3.36085 3.36853 3.38087 3.41984 3.44127 Alpha virt. eigenvalues -- 3.44770 3.47744 3.48538 3.54325 3.56275 Alpha virt. eigenvalues -- 3.58210 3.58285 3.59681 3.62265 3.64404 Alpha virt. eigenvalues -- 3.64801 3.67678 3.72095 3.73008 3.78384 Alpha virt. eigenvalues -- 3.79060 3.82060 3.83808 3.86587 3.94288 Alpha virt. eigenvalues -- 3.96410 3.97822 4.04551 4.07006 4.10329 Alpha virt. eigenvalues -- 4.18342 4.21645 4.34719 4.46586 4.54089 Alpha virt. eigenvalues -- 4.67889 4.82279 4.85241 5.00523 5.28431 Alpha virt. eigenvalues -- 5.55979 5.96488 6.83691 6.94670 7.02862 Alpha virt. eigenvalues -- 7.28674 7.33947 23.64402 23.94087 24.02083 Alpha virt. eigenvalues -- 24.06130 24.11494 24.14057 24.22643 49.98942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.397939 0.001053 -0.063557 -0.060199 -0.038683 -0.036120 2 C 0.001053 5.029975 0.244066 0.306351 -0.369028 0.266562 3 C -0.063557 0.244066 5.703834 -0.009783 0.288083 -0.460251 4 C -0.060199 0.306351 -0.009783 6.126020 -0.083892 0.060561 5 C -0.038683 -0.369028 0.288083 -0.083892 5.264443 0.174695 6 C -0.036120 0.266562 -0.460251 0.060561 0.174695 5.897705 7 C 0.080208 -0.027803 0.349105 -0.680617 0.436614 -0.223552 8 H -0.001354 -0.080804 0.014157 -0.010171 0.026702 -0.011399 9 H 0.003776 0.038763 -0.007947 -0.010453 -0.145483 0.468959 10 O 0.000261 0.001671 0.002252 -0.292787 0.412557 -0.094722 11 H 0.000556 0.007904 -0.000295 0.079920 -0.005814 -0.065552 12 H 0.001128 0.029909 -0.080036 0.456035 -0.074917 0.029860 13 H 0.002756 -0.057007 0.394356 -0.068774 0.023744 -0.011847 14 H 0.440123 -0.083494 0.014361 0.005368 -0.000884 0.021861 15 H 0.403935 -0.016731 -0.032942 -0.003492 -0.000258 -0.002210 16 H 0.403935 -0.016731 -0.032942 -0.003492 -0.000258 -0.002210 7 8 9 10 11 12 1 C 0.080208 -0.001354 0.003776 0.000261 0.000556 0.001128 2 C -0.027803 -0.080804 0.038763 0.001671 0.007904 0.029909 3 C 0.349105 0.014157 -0.007947 0.002252 -0.000295 -0.080036 4 C -0.680617 -0.010171 -0.010453 -0.292787 0.079920 0.456035 5 C 0.436614 0.026702 -0.145483 0.412557 -0.005814 -0.074917 6 C -0.223552 -0.011399 0.468959 -0.094722 -0.065552 0.029860 7 C 6.314720 0.389238 -0.015644 0.037996 -0.020511 -0.019497 8 H 0.389238 0.598160 -0.006730 -0.000477 -0.000106 0.000106 9 H -0.015644 -0.006730 0.605712 -0.009226 0.011368 -0.000392 10 O 0.037996 -0.000477 -0.009226 8.137665 0.246427 0.001728 11 H -0.020511 -0.000106 0.011368 0.246427 0.479070 -0.000483 12 H -0.019497 0.000106 -0.000392 0.001728 -0.000483 0.570951 13 H 0.045563 -0.000479 0.000109 -0.000620 0.000053 -0.006578 14 H -0.029857 0.005609 -0.000071 -0.000004 0.000001 0.000020 15 H 0.009856 0.000063 0.000021 -0.000010 0.000000 -0.000012 16 H 0.009856 0.000063 0.000021 -0.000010 0.000000 -0.000012 13 14 15 16 1 C 0.002756 0.440123 0.403935 0.403935 2 C -0.057007 -0.083494 -0.016731 -0.016731 3 C 0.394356 0.014361 -0.032942 -0.032942 4 C -0.068774 0.005368 -0.003492 -0.003492 5 C 0.023744 -0.000884 -0.000258 -0.000258 6 C -0.011847 0.021861 -0.002210 -0.002210 7 C 0.045563 -0.029857 0.009856 0.009856 8 H -0.000479 0.005609 0.000063 0.000063 9 H 0.000109 -0.000071 0.000021 0.000021 10 O -0.000620 -0.000004 -0.000010 -0.000010 11 H 0.000053 0.000001 0.000000 0.000000 12 H -0.006578 0.000020 -0.000012 -0.000012 13 H 0.594413 -0.000080 0.001514 0.001514 14 H -0.000080 0.565789 -0.025824 -0.025824 15 H 0.001514 -0.025824 0.575859 -0.041396 16 H 0.001514 -0.025824 -0.041396 0.575859 Mulliken charges: 1 1 C -0.535760 2 C 0.725345 3 C -0.322462 4 C 0.189403 5 C 0.092379 6 C -0.012340 7 C -0.655675 8 H 0.077421 9 H 0.067216 10 O -0.442698 11 H 0.267462 12 H 0.092191 13 H 0.081363 14 H 0.112906 15 H 0.131625 16 H 0.131625 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.159605 2 C 0.725345 3 C -0.241099 4 C 0.281593 5 C 0.092379 6 C 0.054877 7 C -0.578254 10 O -0.175236 Electronic spatial extent (au): = 1008.5466 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2400 Y= 1.3262 Z= 0.0000 Tot= 1.3478 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9892 YY= -47.6157 ZZ= -51.6092 XY= 3.5562 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4155 YY= -1.2110 ZZ= -5.2045 XY= 3.5562 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.7939 YYY= 0.8750 ZZZ= 0.0000 XYY= -5.8461 XXY= 5.1757 XXZ= 0.0000 XZZ= 1.7362 YZZ= -1.6048 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -700.6173 YYYY= -450.3896 ZZZZ= -66.3656 XXXY= 150.1340 XXXZ= -0.0000 YYYX= 153.6554 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -233.5123 XXZZ= -149.8962 YYZZ= -97.0623 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 45.0984 N-N= 3.426202875294D+02 E-N=-1.492960106170D+03 KE= 3.454432707100D+02 Symmetry A' KE= 3.323850641398D+02 Symmetry A" KE= 1.305820657023D+01 B after Tr= 0.002949 -0.000000 -0.000041 Rot= 1.000000 0.000000 0.000162 0.000000 Ang= 0.02 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 O,5,B9,4,A8,3,D7,0 H,10,B10,5,A9,4,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,7,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.50873332 B2=1.39890721 B3=1.38667735 B4=1.39304314 B5=1.39013633 B6=1.39282723 B7=1.08460046 B8=1.08574814 B9=1.37150156 B10=0.96368727 B11=1.08291583 B12=1.08507674 B13=1.09119653 B14=1.09365328 B15=1.09365328 A1=120.90759034 A2=121.73817196 A3=119.71782299 A4=119.63802261 A5=119.85817582 A6=118.9110855 A7=120.11405024 A8=117.52110679 A9=109.54279712 A10=121.18508714 A11=119.40676511 A12=111.24442922 A13=111.44368694 A14=111.44368694 D1=180. D2=0. D3=0. D4=0. D5=180. D6=180. D7=180. D8=180. D9=180. D10=180. D11=180. D12=-59.84234444 D13=59.84234444 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C7H8O1\ESSELMAN\17-May- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C7H8O para cresol Cs conforme r 1\\0,1\C,-0.0024486772,0.0000000006,-0.0000352255\C,-0.0018005242,0. 0000000001,1.5086979597\C,1.1987660612,0.0000000002,2.2267378352\C,1.2 194628176,-0.0000000002,3.613260725\C,0.0200782412,-0.0000000008,4.321 8126577\C,-1.1863671521,-0.0000000009,3.6311835839\C,-1.1880497854,-0. 0000000005,2.2383573675\H,-2.1381103452,-0.0000000006,1.7151527253\H,- 2.1257322924,-0.0000000013,4.1756486082\O,0.0930979862,-0.0000000012,5 .6913690266\H,-0.7966221437,-0.0000000015,6.0616273818\H,2.1541623635, -0.0000000001,4.160109383\H,2.1412016353,0.0000000006,1.6889584076\H,- 1.0196606436,0.0000000004,-0.3949905126\H,0.5087771559,0.8801647256,-0 .4000798605\H,0.5087771564,-0.880164724,-0.400079861\\Version=ES64L-G1 6RevC.01\State=1-A'\HF=-346.8947386\RMSD=2.570e-09\RMSF=1.490e-05\Dipo le=-0.503673,0.,-0.1657542\Quadrupole=2.6043804,-3.8694004,1.26502,0., -3.8183529,0.\PG=CS [SG(C7H6O1),X(H2)]\\@ The archive entry for this job was punched. UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 10 minutes 17.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 39.8 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sun May 17 07:24:56 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/385145/Gau-257735.chk" -------------------------------- C7H8O para cresol Cs conformer 1 -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0024486772,0.0000000006,-0.0000352255 C,0,-0.0018005242,0.0000000001,1.5086979597 C,0,1.1987660612,0.0000000002,2.2267378352 C,0,1.2194628176,-0.0000000002,3.613260725 C,0,0.0200782412,-0.0000000008,4.3218126577 C,0,-1.1863671521,-0.0000000009,3.6311835839 C,0,-1.1880497854,-0.0000000005,2.2383573675 H,0,-2.1381103452,-0.0000000006,1.7151527253 H,0,-2.1257322924,-0.0000000013,4.1756486082 O,0,0.0930979862,-0.0000000012,5.6913690266 H,0,-0.7966221437,-0.0000000015,6.0616273818 H,0,2.1541623635,-0.0000000001,4.160109383 H,0,2.1412016353,0.0000000006,1.6889584076 H,0,-1.0196606436,0.0000000004,-0.3949905126 H,0,0.5087771559,0.8801647256,-0.4000798605 H,0,0.5087771564,-0.880164724,-0.400079861 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5087 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.0912 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3989 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3927 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3867 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0851 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.393 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0829 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3901 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.3715 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3928 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0857 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0846 calculate D2E/DX2 analytically ! ! R16 R(10,11) 0.9637 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 111.2444 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 111.4437 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 111.4437 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 107.6594 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 107.6594 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 107.1806 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.9076 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.571 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.5214 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.7382 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.4068 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 118.8551 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.7178 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 121.1851 calculate D2E/DX2 analytically ! ! A15 A(5,4,12) 119.0971 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.638 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 117.5211 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 122.8409 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.8582 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.1141 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 120.0278 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.5264 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.5625 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 118.9111 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 109.5428 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -59.8423 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 120.1577 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 59.8423 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,7) -120.1577 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,13) 0.0 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,13) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 180.0 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,12) 180.0 calculate D2E/DX2 analytically ! ! D17 D(13,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D18 D(13,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) 180.0 calculate D2E/DX2 analytically ! ! D21 D(12,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 180.0 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,5,10,11) 180.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,10,11) 0.0 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,2) 0.0 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D31 D(9,6,7,2) 180.0 calculate D2E/DX2 analytically ! ! D32 D(9,6,7,8) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002449 0.000000 -0.000035 2 6 0 -0.001801 0.000000 1.508698 3 6 0 1.198766 0.000000 2.226738 4 6 0 1.219463 -0.000000 3.613261 5 6 0 0.020078 -0.000000 4.321813 6 6 0 -1.186367 -0.000000 3.631184 7 6 0 -1.188050 -0.000000 2.238357 8 1 0 -2.138110 -0.000000 1.715153 9 1 0 -2.125732 -0.000000 4.175649 10 8 0 0.093098 -0.000000 5.691369 11 1 0 -0.796622 -0.000000 6.061627 12 1 0 2.154162 -0.000000 4.160109 13 1 0 2.141202 0.000000 1.688958 14 1 0 -1.019661 0.000000 -0.394991 15 1 0 0.508777 0.880165 -0.400080 16 1 0 0.508777 -0.880165 -0.400080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508733 0.000000 3 C 2.530106 1.398907 0.000000 4 C 3.814312 2.433242 1.386677 0.000000 5 C 4.321907 2.813200 2.403881 1.393043 0.000000 6 C 3.819347 2.430667 2.767910 2.405897 1.390136 7 C 2.532993 1.392692 2.386844 2.772449 2.408394 8 H 2.739146 2.146263 3.375865 3.856956 3.384147 9 H 4.684514 3.409357 3.853640 3.392140 2.150783 10 O 5.692206 4.183747 3.636780 2.363733 1.371502 11 H 6.113466 4.621786 4.322956 3.171608 1.921966 12 H 4.685912 3.417332 2.156550 1.082916 2.140202 13 H 2.729091 2.150570 1.085077 2.133669 3.380989 14 H 1.091197 2.158719 3.434367 4.591269 4.830040 15 H 1.093653 2.163056 2.854986 4.169732 4.828021 16 H 1.093653 2.163056 2.854986 4.169732 4.828021 6 7 8 9 10 6 C 0.000000 7 C 1.392827 0.000000 8 H 2.139390 1.084600 0.000000 9 H 1.085748 2.152289 2.460527 0.000000 10 O 2.425159 3.683019 4.559450 2.687120 0.000000 11 H 2.461495 3.843255 4.548784 2.307260 0.963687 12 H 3.382144 3.855323 4.939779 4.279923 2.567634 13 H 3.852915 3.374278 4.279392 4.938659 4.496000 14 H 4.029624 2.638726 2.388228 4.702567 6.187245 15 H 4.460862 3.258107 3.500702 5.352814 6.168730 16 H 4.460862 3.258107 3.500702 5.352814 6.168730 11 12 13 14 15 11 H 0.000000 12 H 3.510399 0.000000 13 H 5.267926 2.471185 0.000000 14 H 6.460469 5.551764 3.786013 0.000000 15 H 6.650746 4.927201 2.793489 1.763757 0.000000 16 H 6.650746 4.927201 2.793489 1.763757 1.760329 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 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 -2.532870 1.383033 0.000000 2 6 0 -1.206934 0.663192 0.000000 3 6 0 -1.148101 -0.734477 0.000000 4 6 0 0.060848 -1.413680 -0.000000 5 6 0 1.255490 -0.697161 -0.000000 6 6 0 1.223555 0.692609 -0.000000 7 6 0 -0.000000 1.358102 0.000000 8 1 0 -0.006990 2.442680 0.000000 9 1 0 2.149996 1.258786 -0.000000 10 8 0 2.424580 -1.414269 -0.000000 11 1 0 3.174218 -0.808681 -0.000000 12 1 0 0.095945 -2.496027 -0.000000 13 1 0 -2.070129 -1.306540 0.000000 14 1 0 -2.395109 2.465499 0.000000 15 1 0 -3.128248 1.124359 -0.880165 16 1 0 -3.128248 1.124359 0.880165 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5378543 1.4576653 1.1622172 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 204 symmetry adapted cartesian basis functions of A' symmetry. There are 76 symmetry adapted cartesian basis functions of A" symmetry. There are 188 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6202875294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+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= 264 RedAO= T EigKep= 2.64D-06 NBF= 188 76 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 188 76 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385145/Gau-257735.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") (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -346.894738589 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 264 NBasis= 264 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 264 NOA= 29 NOB= 29 NVA= 235 NVB= 235 **** Warning!!: The largest alpha MO coefficient is 0.19831633D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=928071429. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 48. 48 vectors produced by pass 0 Test12= 1.42D-14 2.08D-09 XBig12= 1.25D+02 6.80D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.42D-14 2.08D-09 XBig12= 3.04D+01 1.07D+00. 48 vectors produced by pass 2 Test12= 1.42D-14 2.08D-09 XBig12= 3.14D-01 9.82D-02. 48 vectors produced by pass 3 Test12= 1.42D-14 2.08D-09 XBig12= 8.76D-04 4.18D-03. 48 vectors produced by pass 4 Test12= 1.42D-14 2.08D-09 XBig12= 1.84D-06 1.44D-04. 38 vectors produced by pass 5 Test12= 1.42D-14 2.08D-09 XBig12= 2.86D-09 7.60D-06. 13 vectors produced by pass 6 Test12= 1.42D-14 2.08D-09 XBig12= 3.39D-12 2.92D-07. 3 vectors produced by pass 7 Test12= 1.42D-14 2.08D-09 XBig12= 3.77D-15 9.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 294 with 48 vectors. Isotropic polarizability for W= 0.000000 86.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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 -- -19.15728 -10.23463 -10.17739 -10.17540 -10.17482 Alpha occ. eigenvalues -- -10.17355 -10.17025 -10.16697 -1.06592 -0.86025 Alpha occ. eigenvalues -- -0.77133 -0.75347 -0.68696 -0.62763 -0.59550 Alpha occ. eigenvalues -- -0.55097 -0.49177 -0.47081 -0.44154 -0.42736 Alpha occ. eigenvalues -- -0.42552 -0.40861 -0.40740 -0.37870 -0.36120 Alpha occ. eigenvalues -- -0.34325 -0.33324 -0.25972 -0.22482 Alpha virt. eigenvalues -- -0.01892 -0.00398 -0.00189 0.00764 0.02351 Alpha virt. eigenvalues -- 0.02860 0.04770 0.05202 0.05941 0.06426 Alpha virt. eigenvalues -- 0.07363 0.07812 0.08713 0.09264 0.11464 Alpha virt. eigenvalues -- 0.11703 0.12101 0.12634 0.13992 0.14339 Alpha virt. eigenvalues -- 0.15381 0.15420 0.16062 0.16914 0.17595 Alpha virt. eigenvalues -- 0.18024 0.18521 0.20018 0.20494 0.20917 Alpha virt. eigenvalues -- 0.21128 0.21493 0.22436 0.22834 0.24137 Alpha virt. eigenvalues -- 0.24679 0.25066 0.25546 0.26188 0.26520 Alpha virt. eigenvalues -- 0.26827 0.29951 0.30246 0.31847 0.33506 Alpha virt. eigenvalues -- 0.35528 0.36204 0.37041 0.38424 0.41130 Alpha virt. eigenvalues -- 0.45807 0.46614 0.49593 0.50185 0.50744 Alpha virt. eigenvalues -- 0.52300 0.52903 0.53520 0.53998 0.54728 Alpha virt. eigenvalues -- 0.55957 0.56398 0.57414 0.58608 0.60275 Alpha virt. eigenvalues -- 0.60303 0.61764 0.63172 0.63486 0.64359 Alpha virt. eigenvalues -- 0.65946 0.67600 0.68230 0.68735 0.70670 Alpha virt. eigenvalues -- 0.71956 0.74543 0.74740 0.76794 0.76947 Alpha virt. eigenvalues -- 0.78068 0.79448 0.81855 0.81930 0.83703 Alpha virt. eigenvalues -- 0.85541 0.86689 0.87535 0.87956 0.88527 Alpha virt. eigenvalues -- 0.94903 0.99013 1.01019 1.01035 1.05508 Alpha virt. eigenvalues -- 1.05982 1.06517 1.07514 1.11454 1.13517 Alpha virt. eigenvalues -- 1.15659 1.19482 1.20299 1.22039 1.22883 Alpha virt. eigenvalues -- 1.24470 1.25836 1.29187 1.31330 1.32484 Alpha virt. eigenvalues -- 1.34265 1.34365 1.36441 1.37481 1.39201 Alpha virt. eigenvalues -- 1.41914 1.46635 1.50571 1.51447 1.55759 Alpha virt. eigenvalues -- 1.60160 1.61784 1.62119 1.62975 1.68075 Alpha virt. eigenvalues -- 1.70268 1.73470 1.77799 1.77959 1.78821 Alpha virt. eigenvalues -- 1.82636 1.89478 1.92740 1.93427 1.99162 Alpha virt. eigenvalues -- 1.99202 2.01718 2.10305 2.17426 2.17571 Alpha virt. eigenvalues -- 2.20184 2.25835 2.29264 2.33924 2.35193 Alpha virt. eigenvalues -- 2.35842 2.37527 2.40531 2.50291 2.57712 Alpha virt. eigenvalues -- 2.58781 2.63870 2.64277 2.65074 2.68660 Alpha virt. eigenvalues -- 2.73566 2.73981 2.75865 2.76890 2.77265 Alpha virt. eigenvalues -- 2.84866 2.85553 2.87128 2.87935 2.89949 Alpha virt. eigenvalues -- 2.95265 3.03234 3.05431 3.05870 3.08093 Alpha virt. eigenvalues -- 3.11146 3.13751 3.13969 3.16888 3.22205 Alpha virt. eigenvalues -- 3.24134 3.28260 3.30134 3.32581 3.35618 Alpha virt. eigenvalues -- 3.36085 3.36853 3.38087 3.41984 3.44127 Alpha virt. eigenvalues -- 3.44770 3.47744 3.48538 3.54325 3.56275 Alpha virt. eigenvalues -- 3.58210 3.58285 3.59681 3.62265 3.64404 Alpha virt. eigenvalues -- 3.64801 3.67678 3.72095 3.73008 3.78384 Alpha virt. eigenvalues -- 3.79060 3.82060 3.83808 3.86587 3.94288 Alpha virt. eigenvalues -- 3.96410 3.97822 4.04551 4.07006 4.10329 Alpha virt. eigenvalues -- 4.18342 4.21645 4.34719 4.46586 4.54089 Alpha virt. eigenvalues -- 4.67889 4.82279 4.85241 5.00523 5.28431 Alpha virt. eigenvalues -- 5.55979 5.96488 6.83691 6.94670 7.02862 Alpha virt. eigenvalues -- 7.28674 7.33947 23.64402 23.94087 24.02083 Alpha virt. eigenvalues -- 24.06130 24.11494 24.14057 24.22643 49.98942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.397939 0.001053 -0.063556 -0.060199 -0.038683 -0.036120 2 C 0.001053 5.029975 0.244065 0.306351 -0.369028 0.266562 3 C -0.063556 0.244065 5.703834 -0.009783 0.288083 -0.460251 4 C -0.060199 0.306351 -0.009783 6.126021 -0.083892 0.060561 5 C -0.038683 -0.369028 0.288083 -0.083892 5.264443 0.174695 6 C -0.036120 0.266562 -0.460251 0.060561 0.174695 5.897704 7 C 0.080208 -0.027802 0.349105 -0.680617 0.436614 -0.223552 8 H -0.001354 -0.080804 0.014157 -0.010171 0.026702 -0.011399 9 H 0.003776 0.038763 -0.007947 -0.010453 -0.145483 0.468959 10 O 0.000261 0.001671 0.002252 -0.292787 0.412557 -0.094722 11 H 0.000556 0.007904 -0.000295 0.079920 -0.005814 -0.065552 12 H 0.001128 0.029909 -0.080036 0.456034 -0.074917 0.029860 13 H 0.002756 -0.057007 0.394356 -0.068774 0.023744 -0.011847 14 H 0.440123 -0.083494 0.014361 0.005368 -0.000884 0.021861 15 H 0.403935 -0.016731 -0.032942 -0.003492 -0.000258 -0.002210 16 H 0.403935 -0.016731 -0.032942 -0.003492 -0.000258 -0.002210 7 8 9 10 11 12 1 C 0.080208 -0.001354 0.003776 0.000261 0.000556 0.001128 2 C -0.027802 -0.080804 0.038763 0.001671 0.007904 0.029909 3 C 0.349105 0.014157 -0.007947 0.002252 -0.000295 -0.080036 4 C -0.680617 -0.010171 -0.010453 -0.292787 0.079920 0.456034 5 C 0.436614 0.026702 -0.145483 0.412557 -0.005814 -0.074917 6 C -0.223552 -0.011399 0.468959 -0.094722 -0.065552 0.029860 7 C 6.314720 0.389238 -0.015644 0.037996 -0.020511 -0.019497 8 H 0.389238 0.598160 -0.006730 -0.000477 -0.000106 0.000106 9 H -0.015644 -0.006730 0.605712 -0.009226 0.011368 -0.000392 10 O 0.037996 -0.000477 -0.009226 8.137665 0.246427 0.001728 11 H -0.020511 -0.000106 0.011368 0.246427 0.479070 -0.000483 12 H -0.019497 0.000106 -0.000392 0.001728 -0.000483 0.570951 13 H 0.045563 -0.000479 0.000109 -0.000620 0.000053 -0.006578 14 H -0.029857 0.005609 -0.000071 -0.000004 0.000001 0.000020 15 H 0.009856 0.000063 0.000021 -0.000010 0.000000 -0.000012 16 H 0.009856 0.000063 0.000021 -0.000010 0.000000 -0.000012 13 14 15 16 1 C 0.002756 0.440123 0.403935 0.403935 2 C -0.057007 -0.083494 -0.016731 -0.016731 3 C 0.394356 0.014361 -0.032942 -0.032942 4 C -0.068774 0.005368 -0.003492 -0.003492 5 C 0.023744 -0.000884 -0.000258 -0.000258 6 C -0.011847 0.021861 -0.002210 -0.002210 7 C 0.045563 -0.029857 0.009856 0.009856 8 H -0.000479 0.005609 0.000063 0.000063 9 H 0.000109 -0.000071 0.000021 0.000021 10 O -0.000620 -0.000004 -0.000010 -0.000010 11 H 0.000053 0.000001 0.000000 0.000000 12 H -0.006578 0.000020 -0.000012 -0.000012 13 H 0.594413 -0.000080 0.001514 0.001514 14 H -0.000080 0.565789 -0.025824 -0.025824 15 H 0.001514 -0.025824 0.575859 -0.041396 16 H 0.001514 -0.025824 -0.041396 0.575859 Mulliken charges: 1 1 C -0.535760 2 C 0.725345 3 C -0.322462 4 C 0.189402 5 C 0.092379 6 C -0.012339 7 C -0.655675 8 H 0.077421 9 H 0.067216 10 O -0.442698 11 H 0.267462 12 H 0.092191 13 H 0.081363 14 H 0.112906 15 H 0.131625 16 H 0.131625 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.159605 2 C 0.725345 3 C -0.241099 4 C 0.281593 5 C 0.092379 6 C 0.054877 7 C -0.578254 10 O -0.175236 APT charges: 1 1 C 0.097773 2 C -0.034398 3 C 0.026367 4 C -0.129169 5 C 0.559381 6 C -0.137600 7 C 0.008915 8 H 0.027144 9 H 0.022776 10 O -0.725592 11 H 0.276973 12 H 0.049332 13 H 0.027783 14 H -0.013457 15 H -0.028114 16 H -0.028114 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028088 2 C -0.034398 3 C 0.054150 4 C -0.079838 5 C 0.559381 6 C -0.114823 7 C 0.036059 10 O -0.448618 Electronic spatial extent (au): = 1008.5466 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2400 Y= 1.3262 Z= -0.0000 Tot= 1.3478 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9892 YY= -47.6157 ZZ= -51.6092 XY= 3.5562 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4155 YY= -1.2110 ZZ= -5.2045 XY= 3.5562 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.7939 YYY= 0.8750 ZZZ= -0.0000 XYY= -5.8461 XXY= 5.1757 XXZ= -0.0000 XZZ= 1.7362 YZZ= -1.6048 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -700.6173 YYYY= -450.3897 ZZZZ= -66.3656 XXXY= 150.1340 XXXZ= 0.0000 YYYX= 153.6554 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -233.5123 XXZZ= -149.8962 YYZZ= -97.0623 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 45.0984 N-N= 3.426202875294D+02 E-N=-1.492960106088D+03 KE= 3.454432709102D+02 Symmetry A' KE= 3.323850642264D+02 Symmetry A" KE= 1.305820668374D+01 Exact polarizability: 110.088 -8.555 94.823 0.000 -0.000 53.573 Approx polarizability: 166.283 -5.683 154.014 0.000 -0.000 82.250 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.5562 -4.6677 -1.3012 -0.0002 0.0006 0.0007 Low frequencies --- 16.3716 144.2000 301.9015 Diagonal vibrational polarizability: 8.2406738 3.0044923 56.1197858 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 -- 16.2372 144.2000 301.9015 Red. masses -- 1.0536 3.7724 1.0874 Frc consts -- 0.0002 0.0462 0.0584 IR Inten -- 0.1893 1.0027 98.4902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.26 -0.00 -0.00 -0.01 2 6 -0.00 -0.00 0.02 -0.00 -0.00 -0.06 0.00 0.00 0.02 3 6 -0.00 -0.00 0.04 -0.00 -0.00 -0.15 0.00 0.00 0.01 4 6 0.00 -0.00 0.03 0.00 -0.00 -0.13 0.00 0.00 0.01 5 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.03 0.00 0.00 -0.01 6 6 -0.00 -0.00 -0.02 -0.00 -0.00 -0.15 0.00 0.00 -0.03 7 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.16 0.00 0.00 0.01 8 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.16 0.00 0.00 0.01 9 1 -0.00 0.00 -0.03 -0.00 0.00 -0.16 0.00 0.00 -0.10 10 8 0.00 0.00 -0.01 0.00 0.00 0.26 -0.00 -0.00 -0.06 11 1 0.00 0.00 -0.03 -0.00 0.00 0.34 0.00 -0.00 0.99 12 1 0.00 -0.00 0.05 0.00 -0.00 -0.12 -0.00 0.00 0.04 13 1 0.00 -0.00 0.07 -0.00 -0.00 -0.14 0.00 0.00 0.02 14 1 0.00 0.00 0.53 0.00 0.00 0.53 -0.00 -0.00 -0.03 15 1 0.26 0.42 -0.33 -0.12 0.23 0.28 0.02 -0.02 -0.02 16 1 -0.26 -0.42 -0.33 0.12 -0.23 0.28 -0.02 0.02 -0.02 4 5 6 A' A" A" Frequencies -- 307.0732 329.8589 422.1948 Red. masses -- 2.9890 4.3706 2.9328 Frc consts -- 0.1661 0.2802 0.3080 IR Inten -- 1.7903 6.4500 1.7734 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.23 0.00 0.00 0.00 -0.11 -0.00 0.00 0.00 2 6 -0.06 -0.11 -0.00 -0.00 -0.00 0.30 -0.00 -0.00 -0.02 3 6 -0.05 -0.12 -0.00 -0.00 -0.00 0.14 0.00 -0.00 0.21 4 6 -0.00 -0.09 0.00 0.00 -0.00 -0.23 0.00 0.00 -0.20 5 6 -0.02 -0.04 0.00 -0.00 -0.00 -0.19 0.00 0.00 -0.01 6 6 -0.08 -0.05 0.00 -0.00 -0.00 -0.19 0.00 0.00 0.21 7 6 -0.07 -0.11 -0.00 -0.00 -0.00 0.13 -0.00 -0.00 -0.21 8 1 -0.10 -0.11 -0.00 -0.00 -0.00 0.13 -0.00 -0.00 -0.45 9 1 -0.09 -0.02 0.00 -0.00 -0.00 -0.27 -0.00 0.00 0.46 10 8 0.10 0.16 -0.00 0.00 0.00 0.18 -0.00 -0.00 -0.01 11 1 -0.02 0.31 0.00 -0.00 0.00 -0.05 0.00 -0.00 0.17 12 1 0.02 -0.09 0.00 0.00 -0.00 -0.35 0.00 0.00 -0.39 13 1 -0.03 -0.16 -0.00 -0.00 -0.00 0.16 0.00 -0.00 0.48 14 1 0.49 0.18 -0.00 0.00 0.00 -0.37 0.00 0.00 0.02 15 1 0.03 0.44 -0.00 0.26 -0.22 -0.22 -0.03 0.01 0.02 16 1 0.03 0.44 0.00 -0.26 0.22 -0.22 0.03 -0.01 0.02 7 8 9 A' A' A" Frequencies -- 427.7249 467.7910 513.7543 Red. masses -- 3.3142 6.1313 2.3444 Frc consts -- 0.3572 0.7905 0.3646 IR Inten -- 9.3906 2.5970 21.6403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.00 0.33 -0.17 -0.00 0.00 0.00 0.01 2 6 0.07 0.11 0.00 0.22 -0.13 -0.00 0.00 -0.00 0.19 3 6 -0.03 0.12 0.00 -0.03 -0.12 0.00 -0.00 -0.00 -0.07 4 6 -0.13 -0.11 -0.00 -0.08 -0.08 -0.00 -0.00 -0.00 -0.02 5 6 -0.09 -0.16 -0.00 -0.22 0.13 -0.00 -0.00 0.00 0.25 6 6 -0.03 -0.17 0.00 0.02 0.11 -0.00 0.00 0.00 -0.00 7 6 0.11 0.04 -0.00 0.07 0.07 0.00 0.00 0.00 -0.10 8 1 0.27 0.04 -0.00 -0.12 0.07 0.00 -0.00 0.00 -0.49 9 1 0.07 -0.32 0.00 0.11 -0.04 0.00 0.00 -0.00 -0.41 10 8 0.12 0.19 -0.00 -0.29 0.16 0.00 -0.00 0.00 -0.06 11 1 -0.12 0.49 0.00 -0.27 0.14 0.00 -0.00 0.00 -0.08 12 1 -0.32 -0.12 -0.00 0.13 -0.07 0.00 0.00 -0.00 -0.44 13 1 -0.11 0.26 0.00 -0.12 0.03 0.00 -0.00 -0.00 -0.46 14 1 -0.28 -0.05 0.00 0.35 -0.17 0.00 0.00 0.00 -0.05 15 1 0.03 -0.22 0.00 0.33 -0.16 0.00 0.14 -0.07 -0.07 16 1 0.03 -0.22 -0.00 0.33 -0.16 -0.00 -0.14 0.07 -0.07 10 11 12 A' A" A' Frequencies -- 659.6412 707.1073 744.7883 Red. masses -- 6.8481 3.0898 4.4483 Frc consts -- 1.7556 0.9102 1.4538 IR Inten -- 0.4563 0.8208 11.9316 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 0.00 -0.00 -0.03 0.28 -0.14 -0.00 2 6 0.05 0.09 0.00 -0.00 0.00 -0.22 0.01 -0.01 0.00 3 6 0.36 0.03 -0.00 -0.00 0.00 0.16 -0.14 0.09 -0.00 4 6 0.17 -0.30 0.00 -0.00 0.00 -0.13 -0.12 0.14 0.00 5 6 -0.05 -0.09 -0.00 0.00 -0.00 0.23 0.06 -0.03 -0.00 6 6 -0.34 -0.01 0.00 -0.00 0.00 -0.12 -0.19 0.03 0.00 7 6 -0.16 0.33 -0.00 -0.00 0.00 0.16 -0.17 0.08 -0.00 8 1 -0.07 0.33 -0.00 -0.00 0.00 0.25 -0.26 0.07 -0.00 9 1 -0.27 -0.11 0.00 -0.00 0.00 -0.54 -0.29 0.19 0.00 10 8 -0.05 -0.08 0.00 0.00 -0.00 -0.02 0.21 -0.12 0.00 11 1 -0.00 -0.14 -0.00 0.00 -0.00 -0.05 0.18 -0.08 0.00 12 1 0.08 -0.30 0.00 -0.00 0.00 -0.48 -0.31 0.13 0.00 13 1 0.31 0.11 -0.00 -0.00 0.00 0.28 -0.19 0.16 -0.00 14 1 0.12 0.04 -0.00 0.00 -0.00 0.10 0.26 -0.14 0.00 15 1 0.00 0.12 -0.00 -0.21 0.12 0.08 0.29 -0.17 0.00 16 1 0.00 0.12 0.00 0.21 -0.12 0.08 0.29 -0.17 -0.00 13 14 15 A" A" A' Frequencies -- 809.5453 834.0865 852.5037 Red. masses -- 1.3735 1.4636 6.1195 Frc consts -- 0.5304 0.5999 2.6203 IR Inten -- 21.5913 31.5085 9.5122 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.00 -0.00 0.02 -0.12 0.07 0.00 2 6 0.00 -0.00 0.02 0.00 -0.00 0.04 0.07 -0.03 -0.00 3 6 -0.00 -0.00 0.02 -0.00 -0.00 -0.10 -0.24 -0.23 0.00 4 6 -0.00 -0.00 0.02 -0.00 -0.00 -0.12 -0.12 -0.26 0.00 5 6 0.00 -0.00 0.09 -0.00 0.00 0.12 -0.03 0.02 -0.00 6 6 -0.00 0.00 -0.13 0.00 0.00 -0.02 0.16 0.24 0.00 7 6 -0.00 0.00 -0.07 0.00 0.00 -0.01 0.07 0.31 0.00 8 1 -0.00 0.00 0.54 -0.00 0.00 0.11 -0.19 0.32 -0.00 9 1 -0.00 0.00 0.77 0.00 0.00 0.01 0.27 0.08 -0.00 10 8 0.00 -0.00 -0.02 0.00 -0.00 -0.02 0.19 -0.10 0.00 11 1 0.00 -0.00 0.02 0.00 -0.00 -0.05 0.16 -0.06 0.00 12 1 -0.00 -0.00 -0.23 -0.00 -0.00 0.70 0.09 -0.27 -0.00 13 1 -0.00 0.00 -0.10 -0.00 0.00 0.64 -0.39 -0.00 -0.00 14 1 0.00 -0.00 -0.05 0.00 -0.00 -0.07 -0.16 0.07 -0.00 15 1 0.07 -0.03 -0.03 0.12 -0.06 -0.04 -0.13 0.08 0.00 16 1 -0.07 0.03 -0.03 -0.12 0.06 -0.04 -0.13 0.08 -0.00 16 17 18 A" A" A' Frequencies -- 930.4772 962.6882 1005.1515 Red. masses -- 1.3076 1.3367 1.4291 Frc consts -- 0.6670 0.7299 0.8507 IR Inten -- 0.0923 0.2325 0.2571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 0.00 -0.00 0.01 -0.06 -0.13 0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.05 -0.00 3 6 0.00 0.00 -0.03 0.00 0.00 -0.12 0.04 0.07 0.00 4 6 -0.00 0.00 0.04 -0.00 0.00 0.10 -0.03 0.02 -0.00 5 6 0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.02 -0.03 -0.00 6 6 -0.00 -0.00 0.09 -0.00 -0.00 -0.03 0.05 0.03 -0.00 7 6 0.00 -0.00 -0.12 0.00 0.00 0.06 0.02 0.04 0.00 8 1 0.00 -0.00 0.74 0.00 0.00 -0.30 -0.01 0.04 -0.00 9 1 -0.00 -0.00 -0.52 -0.00 -0.00 0.15 0.10 -0.05 0.00 10 8 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 11 1 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.04 0.06 0.00 12 1 -0.00 0.00 -0.26 -0.00 0.00 -0.58 -0.21 0.02 0.00 13 1 0.00 0.00 0.21 -0.00 0.00 0.72 0.02 0.11 -0.00 14 1 0.00 -0.00 -0.08 0.00 -0.00 -0.02 0.67 -0.22 -0.00 15 1 0.12 -0.05 -0.04 0.04 -0.02 -0.01 -0.20 0.39 -0.06 16 1 -0.12 0.05 -0.04 -0.04 0.02 -0.01 -0.20 0.39 0.06 19 20 21 A' A" A' Frequencies -- 1033.6826 1064.8213 1131.2748 Red. masses -- 2.6306 1.4994 1.3098 Frc consts -- 1.6561 1.0017 0.9876 IR Inten -- 0.1769 2.5775 17.3485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.00 0.00 0.15 -0.02 -0.04 -0.00 2 6 0.02 -0.02 -0.00 0.00 0.00 -0.14 0.02 0.03 0.00 3 6 -0.10 -0.13 0.00 0.00 0.00 0.04 -0.07 0.03 -0.00 4 6 0.07 0.19 -0.00 -0.00 -0.00 -0.00 0.04 -0.06 -0.00 5 6 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.04 0.00 6 6 -0.11 -0.16 -0.00 -0.00 0.00 -0.00 -0.08 0.00 -0.00 7 6 0.07 0.18 0.00 -0.00 -0.00 0.04 0.06 -0.05 -0.00 8 1 0.36 0.19 -0.00 -0.00 -0.00 -0.18 0.46 -0.06 0.00 9 1 0.10 -0.50 0.00 -0.00 0.00 0.01 -0.28 0.31 0.00 10 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 11 1 -0.03 0.04 0.00 0.00 -0.00 0.00 0.12 -0.15 -0.00 12 1 0.44 0.21 0.00 -0.00 -0.00 0.00 0.49 -0.05 0.00 13 1 0.05 -0.39 -0.00 -0.00 0.00 -0.15 -0.31 0.40 0.00 14 1 0.11 -0.04 -0.00 -0.00 0.00 -0.32 0.14 -0.06 0.00 15 1 -0.06 0.09 -0.01 0.57 -0.21 -0.18 -0.04 0.09 -0.02 16 1 -0.06 0.09 0.01 -0.57 0.21 -0.18 -0.04 0.09 0.02 22 23 24 A' A' A' Frequencies -- 1187.4790 1197.2035 1229.0603 Red. masses -- 1.5027 1.1476 3.0113 Frc consts -- 1.2485 0.9691 2.6801 IR Inten -- 168.0204 4.7223 5.1775 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 -0.12 0.07 -0.00 2 6 0.02 -0.05 0.00 0.01 -0.01 0.00 0.30 -0.19 0.00 3 6 0.02 0.04 -0.00 0.01 -0.05 -0.00 0.05 -0.02 -0.00 4 6 0.04 0.05 -0.00 -0.03 0.01 -0.00 -0.03 0.10 -0.00 5 6 -0.11 -0.07 0.00 0.02 -0.02 0.00 0.01 0.02 0.00 6 6 -0.01 0.06 -0.00 -0.04 0.04 -0.00 -0.13 -0.03 -0.00 7 6 0.03 -0.02 -0.00 0.06 0.01 -0.00 0.05 -0.03 -0.00 8 1 -0.11 -0.02 0.00 0.49 0.02 0.00 -0.42 -0.05 0.00 9 1 -0.11 0.23 0.00 -0.30 0.47 0.00 -0.17 0.02 0.00 10 8 0.04 -0.09 0.00 -0.01 -0.00 0.00 0.01 0.01 0.00 11 1 -0.55 0.66 -0.00 -0.06 0.06 0.00 0.17 -0.20 -0.00 12 1 0.36 0.07 0.00 -0.48 -0.00 -0.00 -0.38 0.10 0.00 13 1 0.03 0.03 0.00 0.21 -0.38 0.00 -0.20 0.41 0.00 14 1 -0.08 0.03 0.00 -0.01 0.00 0.00 -0.26 0.10 0.00 15 1 -0.01 -0.02 0.01 -0.01 0.00 0.00 -0.18 0.12 0.02 16 1 -0.01 -0.02 -0.01 -0.01 0.00 -0.00 -0.18 0.12 -0.02 25 26 27 A' A' A' Frequencies -- 1276.2779 1330.2473 1363.9260 Red. masses -- 3.4960 3.0778 1.5039 Frc consts -- 3.3551 3.2089 1.6483 IR Inten -- 94.7158 3.5870 26.5294 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.00 -0.05 -0.06 -0.00 0.00 0.02 0.00 2 6 -0.01 -0.01 0.00 0.16 0.24 0.00 -0.01 -0.01 -0.00 3 6 -0.12 -0.01 -0.00 0.06 -0.12 -0.00 0.06 -0.10 0.00 4 6 0.10 -0.00 -0.00 -0.18 0.00 0.00 -0.01 0.02 0.00 5 6 0.29 -0.23 0.00 0.04 0.09 -0.00 0.06 0.10 -0.00 6 6 0.07 -0.05 0.00 0.07 -0.16 -0.00 0.03 -0.02 0.00 7 6 -0.03 0.12 0.00 -0.11 -0.03 -0.00 -0.12 0.01 -0.00 8 1 -0.44 0.13 0.00 -0.37 -0.03 0.00 0.51 0.01 -0.00 9 1 -0.21 0.44 0.00 -0.28 0.40 -0.00 0.15 -0.20 -0.00 10 8 -0.16 0.07 0.00 0.01 -0.02 -0.00 -0.00 -0.04 0.00 11 1 -0.30 0.24 0.00 -0.15 0.19 -0.00 -0.30 0.35 0.00 12 1 -0.09 -0.02 -0.00 0.38 0.02 0.00 -0.29 0.01 -0.00 13 1 -0.31 0.28 0.00 0.15 -0.27 0.00 -0.30 0.49 -0.00 14 1 -0.04 0.00 -0.00 0.17 -0.07 0.00 0.00 0.01 -0.00 15 1 -0.01 0.02 0.01 -0.02 0.21 -0.09 0.01 -0.05 0.01 16 1 -0.01 0.02 -0.01 -0.02 0.21 0.09 0.01 -0.05 -0.01 28 29 30 A' A' A" Frequencies -- 1418.0794 1459.8780 1487.2416 Red. masses -- 1.2430 2.1649 1.0431 Frc consts -- 1.4727 2.7184 1.3593 IR Inten -- 0.3657 10.5461 6.3415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.06 0.00 -0.02 -0.07 0.00 0.00 0.00 -0.05 2 6 0.02 -0.01 -0.00 0.04 0.13 -0.00 0.00 0.00 -0.02 3 6 -0.01 -0.00 0.00 -0.11 -0.01 0.00 -0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.14 -0.06 0.00 0.00 -0.00 0.00 5 6 0.00 -0.01 -0.00 0.05 0.09 -0.00 0.00 0.00 -0.00 6 6 -0.01 0.00 -0.00 -0.11 0.06 -0.00 -0.00 0.00 -0.00 7 6 0.01 0.00 -0.00 0.07 -0.09 -0.00 0.00 -0.00 0.00 8 1 -0.04 0.00 -0.00 -0.23 -0.11 -0.00 -0.00 -0.00 0.01 9 1 -0.01 0.01 -0.00 0.13 -0.36 -0.00 0.00 -0.00 -0.00 10 8 -0.00 0.00 -0.00 -0.01 -0.04 -0.00 -0.00 -0.00 0.00 11 1 0.00 -0.01 -0.00 -0.23 0.25 -0.00 -0.00 0.00 0.00 12 1 -0.03 0.00 0.00 -0.42 -0.09 0.00 -0.00 -0.00 -0.00 13 1 -0.01 -0.00 -0.00 -0.03 -0.17 -0.00 0.00 -0.00 -0.01 14 1 0.53 -0.04 -0.00 -0.17 -0.03 -0.00 0.00 -0.00 0.71 15 1 0.44 -0.30 -0.25 0.17 0.30 -0.22 0.10 -0.48 0.05 16 1 0.44 -0.30 0.25 0.17 0.30 0.22 -0.10 0.48 0.05 31 32 33 A' A' A' Frequencies -- 1503.3155 1549.7206 1631.4120 Red. masses -- 1.1800 2.5839 5.6022 Frc consts -- 1.5712 3.6562 8.7849 IR Inten -- 11.1687 104.5727 17.6126 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 -0.03 0.02 -0.00 0.01 0.02 0.00 2 6 0.02 0.05 0.00 0.16 -0.05 0.00 -0.09 -0.27 -0.00 3 6 -0.04 0.00 -0.00 -0.04 0.12 -0.00 -0.06 0.26 0.00 4 6 0.03 -0.03 -0.00 -0.13 -0.05 -0.00 -0.08 -0.17 0.00 5 6 0.03 0.05 0.00 0.17 -0.07 0.00 0.15 0.35 -0.00 6 6 -0.04 -0.00 0.00 -0.05 0.15 0.00 0.01 -0.25 -0.00 7 6 0.04 -0.02 0.00 -0.13 -0.05 -0.00 0.10 0.12 -0.00 8 1 -0.16 -0.03 0.00 0.44 -0.07 0.00 -0.17 0.12 -0.00 9 1 -0.01 -0.07 0.00 0.30 -0.39 0.00 -0.25 0.15 -0.00 10 8 -0.00 -0.02 0.00 -0.04 0.01 -0.00 -0.01 -0.06 -0.00 11 1 -0.09 0.09 0.00 -0.10 0.10 0.00 -0.28 0.32 -0.00 12 1 -0.11 -0.03 0.00 0.40 -0.05 0.00 0.09 -0.18 0.00 13 1 -0.00 -0.06 0.00 0.28 -0.38 0.00 0.28 -0.28 -0.00 14 1 0.46 -0.04 -0.00 0.02 0.01 -0.00 -0.21 0.04 0.00 15 1 -0.35 -0.34 0.34 -0.07 -0.00 0.03 0.11 0.03 -0.07 16 1 -0.35 -0.34 -0.34 -0.07 -0.00 -0.03 0.11 0.03 0.07 34 35 36 A' A' A" Frequencies -- 1655.3739 3020.5394 3064.8367 Red. masses -- 5.7631 1.0370 1.1006 Frc consts -- 9.3046 5.5744 6.0910 IR Inten -- 28.0920 38.0893 17.5916 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 -0.05 0.01 0.00 -0.00 0.00 -0.09 2 6 -0.22 0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.21 -0.16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 6 -0.31 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 0.22 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 6 -0.21 0.14 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 0.32 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 8 1 -0.41 -0.03 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 9 1 0.06 -0.29 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 10 8 -0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 11 1 -0.11 0.12 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 1 0.37 0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.08 0.33 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 14 1 -0.05 0.00 0.00 -0.07 -0.42 0.00 -0.00 -0.00 -0.02 15 1 0.09 -0.01 -0.04 0.33 0.16 0.52 0.39 0.18 0.56 16 1 0.09 -0.01 0.04 0.33 0.16 -0.52 -0.39 -0.18 0.56 37 38 39 A' A' A' Frequencies -- 3094.5048 3143.9557 3154.4531 Red. masses -- 1.0999 1.0876 1.0887 Frc consts -- 6.2058 6.3340 6.3826 IR Inten -- 17.3384 17.7463 12.7882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.04 0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.00 5 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 -0.06 -0.04 0.00 0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 0.00 0.04 -0.00 0.00 -0.01 -0.00 8 1 0.00 -0.04 -0.00 0.00 -0.43 -0.00 -0.00 0.09 0.00 9 1 0.01 0.00 0.00 0.76 0.47 -0.00 -0.01 -0.00 0.00 10 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 12 1 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.24 -0.00 13 1 -0.01 -0.00 -0.00 0.04 0.02 0.00 0.82 0.51 -0.00 14 1 0.12 0.89 -0.00 -0.00 -0.02 0.00 0.00 0.01 -0.00 15 1 0.15 0.06 0.25 -0.00 -0.00 -0.00 0.01 0.00 0.01 16 1 0.15 0.06 -0.25 -0.00 -0.00 0.00 0.01 0.00 -0.01 40 41 42 A' A' A' Frequencies -- 3164.6826 3187.5645 3829.0856 Red. masses -- 1.0930 1.0928 1.0660 Frc consts -- 6.4494 6.5420 9.2086 IR Inten -- 14.2412 5.3274 62.2817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.01 0.00 0.00 -0.08 -0.00 0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.03 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 6 0.00 -0.08 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 1 -0.01 0.89 0.00 0.00 -0.04 0.00 0.00 -0.00 -0.00 9 1 0.37 0.22 0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 10 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.04 -0.00 11 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.79 0.62 0.00 12 1 -0.00 0.06 0.00 -0.02 0.97 -0.00 0.00 0.00 0.00 13 1 -0.05 -0.03 -0.00 0.21 0.12 -0.00 0.00 0.00 -0.00 14 1 0.00 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 108.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 325.891782 1238.103994 1552.843313 X 0.875793 0.482687 0.000000 Y -0.482687 0.875793 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26578 0.06996 0.05578 Rotational constants (GHZ): 5.53785 1.45767 1.16222 Zero-point vibrational energy 344616.3 (Joules/Mol) 82.36527 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.36 207.47 434.37 441.81 474.59 (Kelvin) 607.44 615.40 673.05 739.18 949.08 1017.37 1071.58 1164.76 1200.06 1226.56 1338.75 1385.09 1446.19 1487.24 1532.04 1627.65 1708.52 1722.51 1768.34 1836.28 1913.93 1962.39 2040.30 2100.44 2139.81 2162.94 2229.70 2347.24 2381.71 4345.88 4409.62 4452.30 4523.45 4538.55 4553.27 4586.19 5509.20 Zero-point correction= 0.131257 (Hartree/Particle) Thermal correction to Energy= 0.138767 Thermal correction to Enthalpy= 0.139711 Thermal correction to Gibbs Free Energy= 0.098324 Sum of electronic and zero-point Energies= -346.763481 Sum of electronic and thermal Energies= -346.755972 Sum of electronic and thermal Enthalpies= -346.755028 Sum of electronic and thermal Free Energies= -346.796415 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.077 28.116 87.107 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.949 Rotational 0.889 2.981 27.929 Vibrational 85.300 22.154 19.229 Vibration 1 0.593 1.986 7.048 Vibration 2 0.616 1.909 2.747 Vibration 3 0.694 1.670 1.406 Vibration 4 0.697 1.660 1.378 Vibration 5 0.713 1.616 1.261 Vibration 6 0.785 1.422 0.885 Vibration 7 0.789 1.410 0.866 Vibration 8 0.825 1.322 0.744 Vibration 9 0.869 1.220 0.625 Q Log10(Q) Ln(Q) Total Bot 0.594711D-45 -45.225694 -104.136009 Total V=0 0.140756D+16 15.148468 34.880637 Vib (Bot) 0.475385D-58 -58.322955 -134.293567 Vib (Bot) 1 0.127590D+02 1.105818 2.546240 Vib (Bot) 2 0.140847D+01 0.148749 0.342507 Vib (Bot) 3 0.629253D+00 -0.201175 -0.463222 Vib (Bot) 4 0.616832D+00 -0.209833 -0.483158 Vib (Bot) 5 0.566491D+00 -0.246807 -0.568293 Vib (Bot) 6 0.415197D+00 -0.381745 -0.879001 Vib (Bot) 7 0.408083D+00 -0.389251 -0.896284 Vib (Bot) 8 0.361246D+00 -0.442197 -1.018197 Vib (Bot) 9 0.315980D+00 -0.500341 -1.152077 Vib (V=0) 0.112514D+03 2.051207 4.723079 Vib (V=0) 1 0.132688D+02 1.122833 2.585418 Vib (V=0) 2 0.199459D+01 0.299854 0.690438 Vib (V=0) 3 0.130372D+01 0.115183 0.265219 Vib (V=0) 4 0.129403D+01 0.111944 0.257761 Vib (V=0) 5 0.125559D+01 0.098847 0.227604 Vib (V=0) 6 0.114991D+01 0.060666 0.139688 Vib (V=0) 7 0.114539D+01 0.058954 0.135748 Vib (V=0) 8 0.111685D+01 0.047993 0.110508 Vib (V=0) 9 0.109148D+01 0.038014 0.087530 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441506D+08 7.644936 17.603116 Rotational 0.283351D+06 5.452325 12.554442 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072438 -0.000000000 0.000023853 2 6 0.000047798 0.000000000 -0.000019103 3 6 -0.000009980 -0.000000000 0.000007900 4 6 -0.000001861 0.000000000 -0.000001976 5 6 -0.000006544 -0.000000000 0.000000238 6 6 -0.000001120 -0.000000000 0.000004850 7 6 -0.000007466 -0.000000000 -0.000003002 8 1 0.000000368 -0.000000000 0.000001815 9 1 -0.000000242 -0.000000000 0.000002919 10 8 -0.000000850 -0.000000000 0.000002060 11 1 -0.000000241 0.000000000 -0.000000767 12 1 0.000000467 0.000000000 -0.000001473 13 1 0.000000813 -0.000000000 0.000001386 14 1 0.000029226 0.000000000 0.000005103 15 1 0.000011035 0.000014912 -0.000011901 16 1 0.000011035 -0.000014912 -0.000011901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072438 RMS 0.000014890 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032624 RMS 0.000007522 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 --- 0.00002 0.00452 0.01518 0.01597 0.01714 Eigenvalues --- 0.01940 0.02147 0.02356 0.02640 0.02809 Eigenvalues --- 0.02928 0.05732 0.05872 0.10851 0.11381 Eigenvalues --- 0.11866 0.12038 0.12674 0.14026 0.14647 Eigenvalues --- 0.16435 0.17796 0.18868 0.19370 0.19668 Eigenvalues --- 0.22193 0.29941 0.30763 0.32680 0.33292 Eigenvalues --- 0.34187 0.34891 0.35219 0.35460 0.35756 Eigenvalues --- 0.37432 0.40591 0.44050 0.45808 0.46479 Eigenvalues --- 0.50942 0.52881 Angle between quadratic step and forces= 23.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008766 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.07D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85109 -0.00001 0.00000 -0.00004 -0.00004 2.85105 R2 2.06206 -0.00003 0.00000 -0.00009 -0.00009 2.06197 R3 2.06671 0.00002 0.00000 0.00007 0.00007 2.06678 R4 2.06671 0.00002 0.00000 0.00007 0.00007 2.06678 R5 2.64355 -0.00000 0.00000 -0.00003 -0.00003 2.64352 R6 2.63181 0.00001 0.00000 0.00005 0.00005 2.63186 R7 2.62044 0.00000 0.00000 0.00001 0.00001 2.62045 R8 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R9 2.63247 0.00000 0.00000 -0.00000 -0.00000 2.63247 R10 2.04641 -0.00000 0.00000 -0.00000 -0.00000 2.04641 R11 2.62698 -0.00001 0.00000 -0.00001 -0.00001 2.62697 R12 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R13 2.63206 0.00000 0.00000 0.00000 0.00000 2.63206 R14 2.05177 0.00000 0.00000 0.00000 0.00000 2.05177 R15 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04959 R16 1.82111 -0.00000 0.00000 -0.00000 -0.00000 1.82110 A1 1.94158 0.00001 0.00000 0.00004 0.00004 1.94163 A2 1.94506 0.00000 0.00000 0.00004 0.00004 1.94510 A3 1.94506 0.00000 0.00000 0.00004 0.00004 1.94510 A4 1.87901 -0.00000 0.00000 -0.00002 -0.00002 1.87899 A5 1.87901 -0.00000 0.00000 -0.00002 -0.00002 1.87899 A6 1.87065 -0.00001 0.00000 -0.00009 -0.00009 1.87056 A7 2.11024 0.00003 0.00000 0.00019 0.00019 2.11042 A8 2.12181 -0.00003 0.00000 -0.00015 -0.00015 2.12166 A9 2.05114 -0.00001 0.00000 -0.00004 -0.00004 2.05110 A10 2.12473 0.00000 0.00000 0.00000 0.00000 2.12474 A11 2.08404 0.00000 0.00000 0.00002 0.00002 2.08406 A12 2.07441 -0.00000 0.00000 -0.00002 -0.00002 2.07439 A13 2.08947 0.00001 0.00000 0.00003 0.00003 2.08950 A14 2.11508 -0.00000 0.00000 -0.00003 -0.00003 2.11504 A15 2.07864 -0.00000 0.00000 0.00001 0.00001 2.07864 A16 2.08808 -0.00000 0.00000 -0.00001 -0.00001 2.08807 A17 2.05113 0.00000 0.00000 0.00001 0.00001 2.05114 A18 2.14398 -0.00000 0.00000 0.00000 0.00000 2.14398 A19 2.09192 -0.00000 0.00000 -0.00002 -0.00002 2.09190 A20 2.09639 -0.00000 0.00000 -0.00001 -0.00001 2.09638 A21 2.09488 0.00000 0.00000 0.00003 0.00003 2.09491 A22 2.12104 0.00001 0.00000 0.00003 0.00003 2.12107 A23 2.08676 -0.00000 0.00000 -0.00001 -0.00001 2.08675 A24 2.07539 -0.00000 0.00000 -0.00003 -0.00003 2.07536 A25 1.91188 -0.00000 0.00000 -0.00001 -0.00001 1.91187 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04445 0.00000 0.00000 0.00003 0.00003 -1.04441 D4 2.09715 0.00000 0.00000 0.00003 0.00003 2.09718 D5 1.04445 -0.00000 0.00000 -0.00003 -0.00003 1.04441 D6 -2.09715 -0.00000 0.00000 -0.00003 -0.00003 -2.09718 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D20 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000230 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-9.798860D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5087 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3989 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3927 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3867 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0851 -DE/DX = 0.0 ! ! R9 R(4,5) 1.393 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0829 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3901 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3715 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3928 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0857 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0846 -DE/DX = 0.0 ! ! R16 R(10,11) 0.9637 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.2444 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.4437 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.4437 -DE/DX = 0.0 ! ! A4 A(14,1,15) 107.6594 -DE/DX = 0.0 ! ! A5 A(14,1,16) 107.6594 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.1806 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9076 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.571 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.5214 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.7382 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.4068 -DE/DX = 0.0 ! ! A12 A(4,3,13) 118.8551 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.7178 -DE/DX = 0.0 ! ! A14 A(3,4,12) 121.1851 -DE/DX = 0.0 ! ! A15 A(5,4,12) 119.0971 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.638 -DE/DX = 0.0 ! ! A17 A(4,5,10) 117.5211 -DE/DX = 0.0 ! ! A18 A(6,5,10) 122.8409 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.8582 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1141 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.0278 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.5264 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.5625 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.9111 -DE/DX = 0.0 ! ! A25 A(5,10,11) 109.5428 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -59.8423 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 120.1577 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 59.8423 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -120.1577 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,13) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,12) 180.0 -DE/DX = 0.0 ! ! D17 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D21 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(12,4,5,10) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 0.0 -DE/DX = 0.0 ! ! D29 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D31 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.530248D+00 0.134776D+01 0.449563D+01 x -0.503675D+00 -0.128021D+01 -0.427033D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.165755D+00 -0.421306D+00 -0.140533D+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 0.861611D+02 0.127678D+02 0.142061D+02 aniso 0.527621D+02 0.781853D+01 0.869929D+01 xx 0.911224D+02 0.135029D+02 0.150240D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.535726D+02 0.793864D+01 0.883293D+01 zx -0.173112D+01 -0.256526D+00 -0.285424D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.113788D+03 0.168617D+02 0.187612D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00138326 -0.00000000 0.00441624 6 -2.70921157 0.00000000 -0.88799393 6 -3.28890491 0.00000000 -3.46720315 6 -5.76551967 0.00000000 -4.32340833 6 -7.74589358 0.00000000 -2.58904459 6 -7.21887603 0.00000000 -0.01547503 6 -4.71971453 0.00000000 0.81032289 1 -4.34177474 0.00000000 2.82477388 1 -8.75111009 0.00000000 1.34907805 8 -10.16114454 0.00000000 -3.52914820 1 -11.35134701 0.00000000 -2.15080081 1 -6.19497516 0.00000000 -6.32425306 1 -1.76685787 -0.00000000 -4.84121708 1 0.10667792 -0.00000000 2.06364544 1 1.01870015 -1.66327028 -0.67692958 1 1.01870015 1.66327027 -0.67692958 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.530248D+00 0.134776D+01 0.449563D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.530248D+00 0.134776D+01 0.449563D+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 0.861611D+02 0.127678D+02 0.142061D+02 aniso 0.527621D+02 0.781853D+01 0.869929D+01 xx 0.112602D+03 0.166858D+02 0.185655D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.535726D+02 0.793864D+01 0.883293D+01 zx 0.533750D+01 0.790936D+00 0.880035D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.923092D+02 0.136788D+02 0.152197D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C7H8O1\ESSELMAN\17-May- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C7H8O para cresol Cs conformer 1\\0,1\C,-0.0024486772,0.0 000000006,-0.0000352255\C,-0.0018005242,0.0000000001,1.5086979597\C,1. 1987660612,0.0000000002,2.2267378352\C,1.2194628176,-0.0000000002,3.61 3260725\C,0.0200782412,-0.0000000008,4.3218126577\C,-1.1863671521,-0.0 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THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 0 hours 22 minutes 53.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 26.8 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sun May 17 07:26:23 2026.