Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe /tmp/webmo-5066/117595/Gau-5788.inp -scrdir=/tmp/webmo-5066/117595/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5789. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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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 09, 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, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 14-Feb-2013 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- C7H8O anisole ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C O 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 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 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 1.5 B2 1.5 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.08995 B14 1.09 B15 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 109.4721 A13 109.47122 A14 109.47122 D1 0. D2 -180. D3 0. D4 0. D5 0. D6 -180. D7 180. D8 -180. D9 -180. D10 180. D11 180. D12 -60.5662 D13 60.5662 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,14) 1.09 estimate D2E/DX2 ! ! R3 R(1,15) 1.09 estimate D2E/DX2 ! ! R4 R(1,16) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,8) 1.4245 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,13) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,12) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,11) 1.09 estimate D2E/DX2 ! ! R14 R(7,8) 1.4245 estimate D2E/DX2 ! ! R15 R(7,10) 1.09 estimate D2E/DX2 ! ! R16 R(8,9) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(14,1,15) 109.0083 estimate D2E/DX2 ! ! A5 A(14,1,16) 109.0083 estimate D2E/DX2 ! ! A6 A(15,1,16) 110.3931 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A9 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A12 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A13 A(5,4,13) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A15 A(4,5,12) 120.0 estimate D2E/DX2 ! ! A16 A(6,5,12) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A19 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A21 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A22 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A23 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A24 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.0 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,3) -60.5662 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 60.5662 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,12) -180.0 estimate D2E/DX2 ! ! D16 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D17 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D20 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D24 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D26 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D27 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D28 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D29 D(10,7,8,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 80 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 8 0 0.000000 0.000000 1.500000 3 6 0 1.299038 0.000000 2.250000 4 6 0 2.532691 0.000000 1.537750 5 6 0 3.766344 0.000000 2.250000 6 6 0 3.766344 0.000000 3.674500 7 6 0 2.532691 0.000000 4.386750 8 6 0 1.299038 0.000000 3.674500 9 1 0 0.355070 0.000000 4.219500 10 1 0 2.532691 0.000000 5.476750 11 1 0 4.710312 0.000000 4.219500 12 1 0 4.710312 0.000000 1.705000 13 1 0 2.532691 0.000000 0.447750 14 1 0 -1.027617 0.000000 -0.363318 15 1 0 0.505011 0.895015 -0.363333 16 1 0 0.505011 -0.895015 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.500000 0.000000 3 C 2.598076 1.500000 0.000000 4 C 2.962972 2.532973 1.424500 0.000000 5 C 4.387237 3.840293 2.467306 1.424500 0.000000 6 C 5.261872 4.349000 2.849000 2.467306 1.424500 7 C 5.065383 3.840293 2.467306 2.849000 2.467306 8 C 3.897365 2.532973 1.424500 2.467306 2.849000 9 H 4.234413 2.742582 2.184034 3.454536 3.939000 10 H 6.034013 4.714771 3.454536 3.939000 3.454536 11 H 6.323861 5.439000 3.939000 3.454536 2.184034 12 H 5.009398 4.714771 3.454536 2.184034 1.090000 13 H 2.571965 2.742582 2.184034 1.090000 2.184034 14 H 1.089953 2.127898 3.498965 4.036069 5.459991 15 H 1.090000 2.127933 2.874203 2.920044 4.273975 16 H 1.090000 2.127933 2.874203 2.920044 4.273975 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 H 1.090000 2.184034 3.454536 4.355242 2.514500 12 H 2.184034 3.454536 3.939000 5.029000 4.355242 13 H 3.454536 3.939000 3.454536 4.355242 5.029000 14 H 6.267858 5.936239 4.660182 4.786861 6.839750 15 H 5.267015 5.241739 4.211369 4.671819 6.246528 16 H 5.267015 5.241739 4.211369 4.671819 6.246528 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 14 H 7.343436 6.099326 3.651524 0.000000 15 H 6.283945 4.771123 2.360169 1.774825 0.000000 16 H 6.283945 4.771123 2.360169 1.774825 1.790031 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 -1.081340 2.734634 0.000000 2 8 0 0.217698 1.984634 0.000000 3 6 0 0.217698 0.484634 0.000000 4 6 0 -1.015955 -0.227616 0.000000 5 6 0 -1.015955 -1.652116 0.000000 6 6 0 0.217698 -2.364366 0.000000 7 6 0 1.451351 -1.652116 0.000000 8 6 0 1.451351 -0.227616 0.000000 9 1 0 2.395319 0.317384 0.000000 10 1 0 2.395319 -2.197116 0.000000 11 1 0 0.217698 -3.454366 0.000000 12 1 0 -1.959923 -2.197116 0.000000 13 1 0 -1.959923 0.317384 0.000000 14 1 0 -0.882173 3.806235 0.000000 15 1 0 -1.648501 2.478948 -0.895015 16 1 0 -1.648501 2.478948 0.895015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8206665 1.4296740 1.1104812 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2808143042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 102 34 NBsUse= 136 1.00D-06 NBFU= 102 34 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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') 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.749765464 A.U. after 14 cycles Convg = 0.6018D-08 -V/T = 2.0118 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16393 -10.25581 -10.23971 -10.19915 -10.19882 Alpha occ. eigenvalues -- -10.19650 -10.19571 -10.19185 -0.99483 -0.83442 Alpha occ. eigenvalues -- -0.73952 -0.73500 -0.68637 -0.60231 -0.58401 Alpha occ. eigenvalues -- -0.51475 -0.47248 -0.45598 -0.44768 -0.44302 Alpha occ. eigenvalues -- -0.42165 -0.40999 -0.36396 -0.36319 -0.35150 Alpha occ. eigenvalues -- -0.31272 -0.30063 -0.24619 -0.21931 Alpha virt. eigenvalues -- -0.00594 0.00540 0.06780 0.10047 0.11336 Alpha virt. eigenvalues -- 0.14654 0.15315 0.15665 0.15866 0.16847 Alpha virt. eigenvalues -- 0.18187 0.19367 0.20649 0.28851 0.29325 Alpha virt. eigenvalues -- 0.32327 0.32526 0.46671 0.49460 0.50651 Alpha virt. eigenvalues -- 0.52520 0.54643 0.55488 0.55554 0.57729 Alpha virt. eigenvalues -- 0.58645 0.60361 0.60616 0.61217 0.61520 Alpha virt. eigenvalues -- 0.62669 0.66484 0.67893 0.74593 0.75472 Alpha virt. eigenvalues -- 0.82354 0.83808 0.84351 0.85053 0.86932 Alpha virt. eigenvalues -- 0.87059 0.90707 0.91853 0.92954 0.94209 Alpha virt. eigenvalues -- 0.96697 1.01539 1.04076 1.05256 1.08075 Alpha virt. eigenvalues -- 1.10550 1.15514 1.17628 1.25493 1.26532 Alpha virt. eigenvalues -- 1.30681 1.37122 1.43041 1.43771 1.44188 Alpha virt. eigenvalues -- 1.46415 1.48995 1.50830 1.54088 1.67219 Alpha virt. eigenvalues -- 1.71307 1.76014 1.78331 1.84564 1.88964 Alpha virt. eigenvalues -- 1.92040 1.93697 1.94048 1.96112 2.01693 Alpha virt. eigenvalues -- 2.02312 2.10083 2.10836 2.11151 2.14227 Alpha virt. eigenvalues -- 2.18534 2.21410 2.25293 2.27855 2.30360 Alpha virt. eigenvalues -- 2.32167 2.43455 2.44102 2.55894 2.58321 Alpha virt. eigenvalues -- 2.60315 2.64729 2.69083 2.70505 2.73028 Alpha virt. eigenvalues -- 2.81473 2.93901 3.05295 3.33440 4.01672 Alpha virt. eigenvalues -- 4.05642 4.10678 4.14004 4.27987 4.32293 Alpha virt. eigenvalues -- 4.37622 4.69015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892307 0.229529 -0.025274 -0.005214 0.000269 0.000001 2 O 0.229529 8.264620 0.238991 -0.044160 0.003275 0.000010 3 C -0.025274 0.238991 4.562289 0.471252 -0.005300 -0.034550 4 C -0.005214 -0.044160 0.471252 5.068983 0.491782 -0.033106 5 C 0.000269 0.003275 -0.005300 0.491782 4.891392 0.539610 6 C 0.000001 0.000010 -0.034550 -0.033106 0.539610 4.877889 7 C -0.000073 0.002116 -0.014507 -0.036388 -0.027575 0.534350 8 C 0.001984 -0.038796 0.527671 -0.058672 -0.034533 -0.034721 9 H -0.000131 -0.000250 -0.036153 0.006193 -0.000008 0.004473 10 H 0.000001 -0.000027 0.003405 0.000402 0.004213 -0.040573 11 H 0.000000 0.000001 0.000529 0.004364 -0.041211 0.358778 12 H -0.000005 -0.000032 0.002965 -0.038155 0.357739 -0.039753 13 H 0.005034 -0.008763 -0.044726 0.354890 -0.043144 0.004150 14 H 0.382270 -0.024686 0.002213 0.000216 0.000002 0.000000 15 H 0.362628 -0.032113 -0.003736 0.002503 -0.000136 -0.000002 16 H 0.362628 -0.032113 -0.003736 0.002503 -0.000136 -0.000002 7 8 9 10 11 12 1 C -0.000073 0.001984 -0.000131 0.000001 0.000000 -0.000005 2 O 0.002116 -0.038796 -0.000250 -0.000027 0.000001 -0.000032 3 C -0.014507 0.527671 -0.036153 0.003405 0.000529 0.002965 4 C -0.036388 -0.058672 0.006193 0.000402 0.004364 -0.038155 5 C -0.027575 -0.034533 -0.000008 0.004213 -0.041211 0.357739 6 C 0.534350 -0.034721 0.004473 -0.040573 0.358778 -0.039753 7 C 4.872966 0.522315 -0.043273 0.360527 -0.041416 0.004101 8 C 0.522315 4.967359 0.348415 -0.039218 0.004178 0.000480 9 H -0.043273 0.348415 0.580919 -0.005247 -0.000137 0.000011 10 H 0.360527 -0.039218 -0.005247 0.582699 -0.004567 -0.000163 11 H -0.041416 0.004178 -0.000137 -0.004567 0.594332 -0.004594 12 H 0.004101 0.000480 0.000011 -0.000163 -0.004594 0.586801 13 H 0.000344 0.004551 -0.000124 0.000010 -0.000144 -0.004774 14 H 0.000001 -0.000038 -0.000012 0.000000 0.000000 0.000000 15 H -0.000002 0.000031 0.000017 0.000000 0.000000 0.000002 16 H -0.000002 0.000031 0.000017 0.000000 0.000000 0.000002 13 14 15 16 1 C 0.005034 0.382270 0.362628 0.362628 2 O -0.008763 -0.024686 -0.032113 -0.032113 3 C -0.044726 0.002213 -0.003736 -0.003736 4 C 0.354890 0.000216 0.002503 0.002503 5 C -0.043144 0.000002 -0.000136 -0.000136 6 C 0.004150 0.000000 -0.000002 -0.000002 7 C 0.000344 0.000001 -0.000002 -0.000002 8 C 0.004551 -0.000038 0.000031 0.000031 9 H -0.000124 -0.000012 0.000017 0.000017 10 H 0.000010 0.000000 0.000000 0.000000 11 H -0.000144 0.000000 0.000000 0.000000 12 H -0.004774 0.000000 0.000002 0.000002 13 H 0.595349 -0.000141 0.002537 0.002537 14 H -0.000141 0.534362 -0.034014 -0.034014 15 H 0.002537 -0.034014 0.590477 -0.045316 16 H 0.002537 -0.034014 -0.045316 0.590477 Mulliken atomic charges: 1 1 C -0.205953 2 O -0.557602 3 C 0.358668 4 C -0.187393 5 C -0.136237 6 C -0.136555 7 C -0.133483 8 C -0.171036 9 H 0.145291 10 H 0.138537 11 H 0.129886 12 H 0.135375 13 H 0.132413 14 H 0.173840 15 H 0.157124 16 H 0.157124 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.282136 2 O -0.557602 3 C 0.358668 4 C -0.054980 5 C -0.000863 6 C -0.006669 7 C 0.005055 8 C -0.025746 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1048.4500 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3856 Y= -0.0115 Z= 0.0000 Tot= 1.3856 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4461 YY= -41.0320 ZZ= -50.4578 XY= -4.6144 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8659 YY= 3.2799 ZZ= -6.1458 XY= -4.6144 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4877 YYY= 14.4856 ZZZ= 0.0000 XYY= -11.3621 XXY= 2.1290 XXZ= 0.0000 XZZ= -1.5559 YZZ= 7.5953 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -355.5196 YYYY= -840.1675 ZZZZ= -57.4143 XXXY= 79.3410 XXXZ= 0.0000 YYYX= 47.9468 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -202.7868 XXZZ= -78.3888 YYZZ= -178.2552 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 27.6925 N-N= 3.342808143042D+02 E-N=-1.473769806684D+03 KE= 3.427046003411D+02 Symmetry A' KE= 3.297212655209D+02 Symmetry A" KE= 1.298333482017D+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 0.017272735 0.000000000 0.039169078 2 8 0.034716246 0.000000000 0.010508935 3 6 -0.019104570 0.000000000 -0.036532328 4 6 0.001097100 0.000000000 0.018613502 5 6 -0.021862602 0.000000000 0.014889322 6 6 -0.016245327 0.000000000 -0.010783126 7 6 0.000380847 0.000000000 -0.029102981 8 6 0.007245518 0.000000000 -0.009198777 9 1 0.001842632 0.000000000 -0.003300819 10 1 -0.001441005 0.000000000 -0.003203220 11 1 -0.002414616 0.000000000 -0.001439890 12 1 -0.002867848 0.000000000 0.000742858 13 1 0.000811469 0.000000000 0.004403436 14 1 -0.003756079 0.000000000 0.010223998 15 1 0.002162749 0.002240668 -0.002494993 16 1 0.002162749 -0.002240668 -0.002494993 ------------------------------------------------------------------- Cartesian Forces: Max 0.039169078 RMS 0.012477828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.072976854 RMS 0.013875355 Search for a local minimum. Step number 1 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.00369 0.01511 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.09954 0.10021 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.23483 0.25000 Eigenvalues --- 0.25000 0.32377 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34818 0.38396 0.38584 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 RFO step: Lambda=-3.70219145D-02 EMin= 3.68972013D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.921 Iteration 1 RMS(Cart)= 0.09955801 RMS(Int)= 0.00104174 Iteration 2 RMS(Cart)= 0.00112642 RMS(Int)= 0.00010780 Iteration 3 RMS(Cart)= 0.00000426 RMS(Int)= 0.00010778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010778 ClnCor: largest displacement from symmetrization is 3.53D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.04440 0.00000 -0.11338 -0.11338 2.72121 R2 2.05971 0.00013 0.00000 0.00032 0.00032 2.06003 R3 2.05980 0.00368 0.00000 0.00879 0.00879 2.06859 R4 2.05980 0.00368 0.00000 0.00879 0.00879 2.06859 R5 2.83459 -0.07298 0.00000 -0.18637 -0.18637 2.64822 R6 2.69191 -0.02508 0.00000 -0.05074 -0.05071 2.64120 R7 2.69191 -0.03097 0.00000 -0.06286 -0.06284 2.62908 R8 2.69191 -0.02564 0.00000 -0.05174 -0.05175 2.64017 R9 2.05980 -0.00440 0.00000 -0.01054 -0.01054 2.04927 R10 2.69191 -0.02606 0.00000 -0.05264 -0.05267 2.63925 R11 2.05980 -0.00286 0.00000 -0.00683 -0.00683 2.05297 R12 2.69191 -0.02407 0.00000 -0.04880 -0.04882 2.64309 R13 2.05980 -0.00281 0.00000 -0.00673 -0.00673 2.05308 R14 2.69191 -0.02730 0.00000 -0.05550 -0.05549 2.63642 R15 2.05980 -0.00320 0.00000 -0.00766 -0.00766 2.05214 R16 2.05980 -0.00325 0.00000 -0.00776 -0.00776 2.05204 A1 1.91063 -0.01800 0.00000 -0.08768 -0.08773 1.82290 A2 1.91063 0.00470 0.00000 0.02376 0.02344 1.93407 A3 1.91063 0.00470 0.00000 0.02376 0.02344 1.93407 A4 1.90255 0.00447 0.00000 0.01735 0.01730 1.91985 A5 1.90255 0.00447 0.00000 0.01735 0.01730 1.91985 A6 1.92672 -0.00057 0.00000 0.00426 0.00372 1.93044 A7 2.09440 -0.02638 0.00000 -0.08470 -0.08470 2.00970 A8 2.09440 0.01368 0.00000 0.04380 0.04378 2.13817 A9 2.09440 -0.02021 0.00000 -0.06499 -0.06502 2.02938 A10 2.09440 0.00653 0.00000 0.02119 0.02124 2.11563 A11 2.09440 -0.00409 0.00000 -0.01378 -0.01377 2.08063 A12 2.09440 0.00288 0.00000 0.01081 0.01080 2.10519 A13 2.09440 0.00121 0.00000 0.00298 0.00297 2.09736 A14 2.09440 0.00090 0.00000 0.00426 0.00423 2.09863 A15 2.09440 -0.00126 0.00000 -0.00593 -0.00591 2.08848 A16 2.09440 0.00036 0.00000 0.00166 0.00168 2.09607 A17 2.09440 -0.00170 0.00000 -0.00554 -0.00559 2.08881 A18 2.09440 0.00081 0.00000 0.00259 0.00262 2.09701 A19 2.09440 0.00089 0.00000 0.00294 0.00297 2.09736 A20 2.09440 0.00301 0.00000 0.01073 0.01071 2.10511 A21 2.09440 -0.00002 0.00000 0.00159 0.00160 2.09599 A22 2.09440 -0.00299 0.00000 -0.01232 -0.01231 2.08208 A23 2.09440 -0.00465 0.00000 -0.01686 -0.01683 2.07756 A24 2.09440 0.00033 0.00000 -0.00091 -0.00093 2.09347 A25 2.09440 0.00432 0.00000 0.01777 0.01776 2.11215 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05708 -0.00260 0.00000 -0.01751 -0.01790 -1.07498 D3 1.05708 0.00260 0.00000 0.01751 0.01790 1.07498 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.072977 0.000450 NO RMS Force 0.013875 0.000300 NO Maximum Displacement 0.343513 0.001800 NO RMS Displacement 0.099461 0.001200 NO Predicted change in Energy=-2.007593D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106901 0.000000 0.129090 2 8 0 0.053856 0.000000 1.568114 3 6 0 1.299610 0.000000 2.209947 4 6 0 2.507166 0.000000 1.506192 5 6 0 3.710274 0.000000 2.216446 6 6 0 3.702647 0.000000 3.613056 7 6 0 2.483716 0.000000 4.298964 8 6 0 1.275728 0.000000 3.600990 9 1 0 0.325649 0.000000 4.126834 10 1 0 2.469982 0.000000 5.384822 11 1 0 4.639112 0.000000 4.163860 12 1 0 4.653158 0.000000 1.676816 13 1 0 2.514461 0.000000 0.421792 14 1 0 -0.938025 0.000000 -0.181538 15 1 0 0.607698 0.899996 -0.241685 16 1 0 0.607698 -0.899996 -0.241685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440001 0.000000 3 C 2.398441 1.401375 0.000000 4 C 2.767251 2.454091 1.397663 0.000000 5 C 4.164295 3.713453 2.410674 1.397116 0.000000 6 C 5.006736 4.182758 2.782679 2.422406 1.396631 7 C 4.799697 3.655375 2.401270 2.792870 2.416883 8 C 3.663365 2.371826 1.391248 2.429942 2.800710 9 H 4.003724 2.573115 2.150129 3.409806 3.886549 10 H 5.762540 4.517182 3.383726 3.878808 3.402489 11 H 6.067974 5.269011 3.869116 3.407110 2.157582 12 H 4.802490 4.600587 3.395662 2.152765 1.086384 13 H 2.425287 2.714522 2.161796 1.084424 2.156561 14 H 1.090120 2.011246 3.275089 3.836375 5.230394 15 H 1.094653 2.095735 2.701709 2.733687 4.059358 16 H 1.094653 2.095735 2.701709 2.733687 4.059358 6 7 8 9 10 6 C 0.000000 7 C 1.398664 0.000000 8 C 2.426949 1.395135 0.000000 9 H 3.415857 2.164921 1.085892 0.000000 10 H 2.158383 1.085946 2.146695 2.486101 0.000000 11 H 1.086441 2.159626 3.410158 4.313622 2.489151 12 H 2.156965 3.403254 3.887092 4.972919 4.302972 13 H 3.405283 3.877293 3.412002 4.303281 4.963229 14 H 5.994562 5.637660 4.382719 4.489871 6.526782 15 H 5.024712 4.994690 4.002800 4.469172 5.994637 16 H 5.024712 4.994690 4.002800 4.469172 5.994637 11 12 13 14 15 11 H 0.000000 12 H 2.487084 0.000000 13 H 4.303164 2.479741 0.000000 14 H 7.070145 5.891928 3.504806 0.000000 15 H 6.039133 4.566880 2.210416 1.789656 0.000000 16 H 6.039133 4.566880 2.210416 1.789656 1.799993 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 -1.863708 2.041487 0.000000 2 8 0 -0.434678 1.864071 0.000000 3 6 0 0.000000 0.531815 0.000000 4 6 0 -0.887545 -0.547873 0.000000 5 6 0 -0.378515 -1.848957 0.000000 6 6 0 1.001393 -2.064435 0.000000 7 6 0 1.873137 -0.970669 0.000000 8 6 0 1.377008 0.333271 0.000000 9 1 0 2.047811 1.187193 0.000000 10 1 0 2.947256 -1.130499 0.000000 11 1 0 1.395597 -3.076837 0.000000 12 1 0 -1.061779 -2.693576 0.000000 13 1 0 -1.959196 -0.381920 0.000000 14 1 0 -2.003499 3.122606 0.000000 15 1 0 -2.309692 1.606321 -0.899996 16 1 0 -2.309692 1.606321 0.899996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9549012 1.5753038 1.2045908 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8360988219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 102 34 NBsUse= 136 1.00D-06 NBFU= 102 34 Initial guess read from the read-write file. 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') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.769409777 A.U. after 15 cycles Convg = 0.3327D-08 -V/T = 2.0097 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 -0.007639222 0.000000000 0.015917181 2 8 0.021285457 0.000000000 -0.001006455 3 6 -0.021673123 0.000000000 -0.018066390 4 6 0.003426021 0.000000000 0.001108195 5 6 -0.001659691 0.000000000 0.003717615 6 6 0.001432264 0.000000000 -0.000751354 7 6 -0.001372514 0.000000000 -0.001891953 8 6 0.004206256 0.000000000 0.007582285 9 1 -0.000368251 0.000000000 -0.001671291 10 1 0.000163479 0.000000000 0.000608269 11 1 -0.000104758 0.000000000 0.000014380 12 1 0.000073326 0.000000000 -0.000413930 13 1 0.001855803 0.000000000 0.001739694 14 1 -0.000291338 0.000000000 -0.002443972 15 1 0.000333145 0.000209770 -0.002221137 16 1 0.000333145 -0.000209770 -0.002221137 ------------------------------------------------------------------- Cartesian Forces: Max 0.021673123 RMS 0.005952834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017890745 RMS 0.003858507 Search for a local minimum. Step number 2 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.96D-02 DEPred=-2.01D-02 R= 9.79D-01 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0302D-01 Trust test= 9.79D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.01517 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.09765 0.10472 0.15786 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16460 0.21438 0.22020 0.22411 0.23665 Eigenvalues --- 0.26205 0.32354 0.32629 0.34793 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34817 Eigenvalues --- 0.34881 0.38300 0.38600 0.41733 0.41790 Eigenvalues --- 0.41790 0.48817 RFO step: Lambda=-4.07635329D-03 EMin= 3.68972013D-03 Quartic linear search produced a step of 0.07553. Iteration 1 RMS(Cart)= 0.07055575 RMS(Int)= 0.00194905 Iteration 2 RMS(Cart)= 0.00296907 RMS(Int)= 0.00003575 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00003566 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003566 ClnCor: largest displacement from symmetrization is 2.52D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72121 -0.00928 -0.00856 -0.03185 -0.04041 2.68080 R2 2.06003 0.00097 0.00002 0.00297 0.00300 2.06303 R3 2.06859 0.00108 0.00066 0.00342 0.00408 2.07268 R4 2.06859 0.00108 0.00066 0.00342 0.00408 2.07268 R5 2.64822 -0.01615 -0.01408 -0.05525 -0.06933 2.57889 R6 2.64120 0.00300 -0.00383 0.00719 0.00338 2.64458 R7 2.62908 0.00600 -0.00475 0.01453 0.00980 2.63888 R8 2.64017 0.00105 -0.00391 0.00176 -0.00214 2.63802 R9 2.04927 -0.00173 -0.00080 -0.00542 -0.00622 2.04305 R10 2.63925 -0.00214 -0.00398 -0.00692 -0.01091 2.62833 R11 2.05297 0.00027 -0.00052 0.00072 0.00020 2.05317 R12 2.64309 -0.00138 -0.00369 -0.00496 -0.00867 2.63442 R13 2.05308 -0.00008 -0.00051 -0.00035 -0.00086 2.05221 R14 2.63642 -0.00168 -0.00419 -0.00540 -0.00960 2.62683 R15 2.05214 0.00061 -0.00058 0.00174 0.00116 2.05330 R16 2.05204 -0.00049 -0.00059 -0.00160 -0.00218 2.04986 A1 1.82290 0.00270 -0.00663 0.01990 0.01316 1.83607 A2 1.93407 0.00195 0.00177 0.01196 0.01361 1.94768 A3 1.93407 0.00195 0.00177 0.01196 0.01361 1.94768 A4 1.91985 -0.00203 0.00131 -0.01272 -0.01153 1.90833 A5 1.91985 -0.00203 0.00131 -0.01272 -0.01153 1.90833 A6 1.93044 -0.00234 0.00028 -0.01675 -0.01660 1.91385 A7 2.00970 0.01789 -0.00640 0.07529 0.06889 2.07859 A8 2.13817 0.01266 0.00331 0.05312 0.05641 2.19458 A9 2.02938 -0.00707 -0.00491 -0.03078 -0.03571 1.99367 A10 2.11563 -0.00559 0.00160 -0.02234 -0.02070 2.09494 A11 2.08063 0.00039 -0.00104 0.00250 0.00149 2.08212 A12 2.10519 0.00172 0.00082 0.01123 0.01203 2.11722 A13 2.09736 -0.00211 0.00022 -0.01373 -0.01352 2.08384 A14 2.09863 0.00276 0.00032 0.01196 0.01228 2.11090 A15 2.08848 -0.00171 -0.00045 -0.00807 -0.00851 2.07997 A16 2.09607 -0.00105 0.00013 -0.00390 -0.00377 2.09231 A17 2.08881 -0.00111 -0.00042 -0.00772 -0.00818 2.08063 A18 2.09701 0.00063 0.00020 0.00433 0.00455 2.10156 A19 2.09736 0.00048 0.00022 0.00339 0.00363 2.10099 A20 2.10511 0.00029 0.00081 -0.00024 0.00053 2.10564 A21 2.09599 -0.00032 0.00012 -0.00111 -0.00098 2.09502 A22 2.08208 0.00003 -0.00093 0.00136 0.00044 2.08253 A23 2.07756 0.00325 -0.00127 0.01583 0.01457 2.09213 A24 2.09347 -0.00331 -0.00007 -0.01881 -0.01888 2.07459 A25 2.11215 0.00006 0.00134 0.00297 0.00431 2.11646 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07498 0.00013 -0.00135 0.00231 0.00095 -1.07402 D3 1.07498 -0.00013 0.00135 -0.00231 -0.00095 1.07402 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.017891 0.000450 NO RMS Force 0.003859 0.000300 NO Maximum Displacement 0.224817 0.001800 NO RMS Displacement 0.070034 0.001200 NO Predicted change in Energy=-2.263066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040621 0.000000 0.144268 2 8 0 0.114689 0.000000 1.560950 3 6 0 1.340201 0.000000 2.161363 4 6 0 2.574025 0.000000 1.500951 5 6 0 3.750797 0.000000 2.251935 6 6 0 3.711984 0.000000 3.642248 7 6 0 2.476687 0.000000 4.288383 8 6 0 1.294563 0.000000 3.557053 9 1 0 0.327990 0.000000 4.049384 10 1 0 2.430744 0.000000 5.373971 11 1 0 4.632855 0.000000 4.217887 12 1 0 4.707594 0.000000 1.737152 13 1 0 2.633429 0.000000 0.421451 14 1 0 -1.026405 0.000000 -0.086550 15 1 0 0.504928 0.896562 -0.284214 16 1 0 0.504928 -0.896562 -0.284214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418617 0.000000 3 C 2.399496 1.364689 0.000000 4 C 2.873800 2.460068 1.399453 0.000000 5 C 4.267044 3.701181 2.412297 1.395982 0.000000 6 C 5.070973 4.155999 2.796135 2.424892 1.390855 7 C 4.807089 3.608036 2.411600 2.789131 2.402181 8 C 3.635859 2.318735 1.396435 2.421689 2.781441 9 H 3.915675 2.497559 2.142240 3.396938 3.866062 10 H 5.749998 4.461305 3.392658 3.875669 3.389639 11 H 6.138647 5.241482 3.882121 3.408888 2.154761 12 H 4.931320 4.596284 3.394009 2.146604 1.086491 13 H 2.607581 2.764508 2.167887 1.081133 2.144570 14 H 1.091706 2.004084 3.264037 3.934878 5.318850 15 H 1.096814 2.088238 2.735389 2.876074 4.215630 16 H 1.096814 2.088238 2.735389 2.876074 4.215630 6 7 8 9 10 6 C 0.000000 7 C 1.394076 0.000000 8 C 2.418921 1.390058 0.000000 9 H 3.408398 2.161949 1.084737 0.000000 10 H 2.154168 1.086560 2.142918 2.485177 0.000000 11 H 1.085985 2.157320 3.403071 4.308162 2.487131 12 H 2.149565 3.389059 3.867922 4.952510 4.290746 13 H 3.396588 3.870107 3.409481 4.298481 4.956665 14 H 6.029616 5.604614 4.320039 4.352049 6.462907 15 H 5.148410 5.059674 4.022770 4.428905 6.043810 16 H 5.148410 5.059674 4.022770 4.428905 6.043810 11 12 13 14 15 11 H 0.000000 12 H 2.481860 0.000000 13 H 4.290761 2.456264 0.000000 14 H 7.110232 6.017030 3.694922 0.000000 15 H 6.173533 4.748910 2.415015 1.785463 0.000000 16 H 6.173533 4.748910 2.415015 1.785463 1.793123 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 -1.625091 2.282664 0.000000 2 8 0 -0.272652 1.854432 0.000000 3 6 0 0.000000 0.517257 0.000000 4 6 0 -0.949682 -0.510640 0.000000 5 6 0 -0.519039 -1.838539 0.000000 6 6 0 0.836289 -2.150887 0.000000 7 6 0 1.772523 -1.117972 0.000000 8 6 0 1.362249 0.210160 0.000000 9 1 0 2.081998 1.021712 0.000000 10 1 0 2.834730 -1.346727 0.000000 11 1 0 1.161636 -3.186992 0.000000 12 1 0 -1.258057 -2.634978 0.000000 13 1 0 -2.009384 -0.296444 0.000000 14 1 0 -1.579931 3.373436 0.000000 15 1 0 -2.156637 1.941142 -0.896562 16 1 0 -2.156637 1.941142 0.896562 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0674560 1.5557624 1.1994759 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4384364624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 102 34 NBsUse= 136 1.00D-06 NBFU= 102 34 Initial guess read from the read-write file. 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') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.770989846 A.U. after 13 cycles Convg = 0.9413D-08 -V/T = 2.0094 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 -0.000806478 0.000000000 0.002724344 2 8 -0.000977710 0.000000000 -0.003405677 3 6 -0.002428075 0.000000000 -0.001292198 4 6 -0.002031714 0.000000000 -0.000692370 5 6 0.001798941 0.000000000 -0.000294381 6 6 0.003540703 0.000000000 0.000307208 7 6 -0.003024479 0.000000000 0.002777736 8 6 0.003292673 0.000000000 0.006010952 9 1 -0.000747977 0.000000000 -0.000449112 10 1 -0.000063385 0.000000000 0.000411040 11 1 0.000203529 0.000000000 -0.000007666 12 1 0.000157151 0.000000000 -0.000613048 13 1 -0.000843259 0.000000000 -0.002657042 14 1 0.000235863 0.000000000 -0.001374562 15 1 0.000847109 0.000288290 -0.000722612 16 1 0.000847109 -0.000288290 -0.000722612 ------------------------------------------------------------------- Cartesian Forces: Max 0.006010952 RMS 0.001622291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007375604 RMS 0.001846953 Search for a local minimum. Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.58D-03 DEPred=-2.26D-03 R= 6.98D-01 SS= 1.41D+00 RLast= 1.37D-01 DXNew= 8.4853D-01 4.1243D-01 Trust test= 6.98D-01 RLast= 1.37D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.01510 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.09601 0.10336 0.15252 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16076 Eigenvalues --- 0.16366 0.21597 0.22020 0.22941 0.25254 Eigenvalues --- 0.28878 0.32331 0.33469 0.34791 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34817 0.34868 Eigenvalues --- 0.35913 0.38321 0.39421 0.41780 0.41790 Eigenvalues --- 0.42544 0.50249 RFO step: Lambda=-3.75515942D-04 EMin= 3.68972013D-03 Quartic linear search produced a step of -0.21155. Iteration 1 RMS(Cart)= 0.02576370 RMS(Int)= 0.00023329 Iteration 2 RMS(Cart)= 0.00043254 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000220 ClnCor: largest displacement from symmetrization is 3.84D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68080 0.00005 0.00855 -0.01028 -0.00173 2.67906 R2 2.06303 0.00006 -0.00063 0.00088 0.00024 2.06327 R3 2.07268 0.00088 -0.00086 0.00298 0.00211 2.07479 R4 2.07268 0.00088 -0.00086 0.00298 0.00211 2.07479 R5 2.57889 0.00140 0.01467 -0.01447 0.00019 2.57908 R6 2.64458 -0.00012 -0.00072 0.00044 -0.00028 2.64430 R7 2.63888 0.00627 -0.00207 0.01392 0.01185 2.65073 R8 2.63802 0.00255 0.00045 0.00396 0.00441 2.64244 R9 2.04305 0.00261 0.00132 0.00418 0.00550 2.04854 R10 2.62833 0.00268 0.00231 0.00213 0.00444 2.63277 R11 2.05317 0.00043 -0.00004 0.00098 0.00094 2.05411 R12 2.63442 0.00447 0.00183 0.00613 0.00797 2.64239 R13 2.05221 0.00017 0.00018 0.00014 0.00032 2.05254 R14 2.62683 0.00103 0.00203 -0.00042 0.00162 2.62844 R15 2.05330 0.00041 -0.00025 0.00119 0.00094 2.05424 R16 2.04986 0.00046 0.00046 0.00046 0.00092 2.05078 A1 1.83607 0.00238 -0.00278 0.01515 0.01236 1.84843 A2 1.94768 -0.00007 -0.00288 0.00247 -0.00040 1.94728 A3 1.94768 -0.00007 -0.00288 0.00247 -0.00040 1.94728 A4 1.90833 -0.00050 0.00244 -0.00356 -0.00112 1.90721 A5 1.90833 -0.00050 0.00244 -0.00356 -0.00112 1.90721 A6 1.91385 -0.00114 0.00351 -0.01215 -0.00863 1.90521 A7 2.07859 -0.00605 -0.01457 -0.00197 -0.01655 2.06204 A8 2.19458 -0.00699 -0.01193 -0.00717 -0.01910 2.17548 A9 1.99367 0.00738 0.00755 0.01357 0.02113 2.01480 A10 2.09494 -0.00039 0.00438 -0.00640 -0.00203 2.09290 A11 2.08212 0.00048 -0.00032 0.00139 0.00107 2.08319 A12 2.11722 -0.00124 -0.00254 -0.00235 -0.00489 2.11233 A13 2.08384 0.00077 0.00286 0.00096 0.00382 2.08766 A14 2.11090 0.00033 -0.00260 0.00388 0.00128 2.11219 A15 2.07997 -0.00064 0.00180 -0.00484 -0.00304 2.07693 A16 2.09231 0.00031 0.00080 0.00096 0.00176 2.09407 A17 2.08063 -0.00009 0.00173 -0.00218 -0.00044 2.08019 A18 2.10156 -0.00007 -0.00096 0.00066 -0.00031 2.10125 A19 2.10099 0.00016 -0.00077 0.00152 0.00075 2.10174 A20 2.10564 -0.00072 -0.00011 -0.00183 -0.00193 2.10371 A21 2.09502 0.00041 0.00021 0.00107 0.00127 2.09629 A22 2.08253 0.00031 -0.00009 0.00076 0.00066 2.08319 A23 2.09213 0.00039 -0.00308 0.00513 0.00205 2.09418 A24 2.07459 -0.00096 0.00399 -0.00917 -0.00518 2.06941 A25 2.11646 0.00057 -0.00091 0.00404 0.00313 2.11959 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07402 0.00079 -0.00020 0.00609 0.00589 -1.06813 D3 1.07402 -0.00079 0.00020 -0.00609 -0.00589 1.06813 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007376 0.000450 NO RMS Force 0.001847 0.000300 NO Maximum Displacement 0.081434 0.001800 NO RMS Displacement 0.026011 0.001200 NO Predicted change in Energy=-3.061826D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062146 0.000000 0.145119 2 8 0 0.099525 0.000000 1.562326 3 6 0 1.319481 0.000000 2.174178 4 6 0 2.546657 0.000000 1.501801 5 6 0 3.733488 0.000000 2.241208 6 6 0 3.711511 0.000000 3.634238 7 6 0 2.480143 0.000000 4.296773 8 6 0 1.290204 0.000000 3.576577 9 1 0 0.326484 0.000000 4.075536 10 1 0 2.445504 0.000000 5.383278 11 1 0 4.639618 0.000000 4.198465 12 1 0 4.683476 0.000000 1.712945 13 1 0 2.590336 0.000000 0.418640 14 1 0 -0.995403 0.000000 -0.126342 15 1 0 0.543230 0.894738 -0.271364 16 1 0 0.543230 -0.894738 -0.271364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417700 0.000000 3 C 2.387042 1.364791 0.000000 4 C 2.830791 2.447880 1.399304 0.000000 5 C 4.227569 3.696832 2.414938 1.398317 0.000000 6 C 5.048941 4.164043 2.802424 2.429850 1.393204 7 C 4.804471 3.625540 2.419204 2.795763 2.407535 8 C 3.644589 2.339855 1.402705 2.425566 2.784394 9 H 3.939296 2.523437 2.145043 3.399012 3.869424 10 H 5.754885 4.483669 3.400920 3.882795 3.395808 11 H 6.114152 5.249921 3.888579 3.413573 2.156833 12 H 4.880038 4.586425 3.395468 2.147226 1.086986 13 H 2.542942 2.740831 2.167252 1.084041 2.151406 14 H 1.091834 2.012577 3.263599 3.898338 5.288450 15 H 1.097933 2.088026 2.717314 2.821062 4.158283 16 H 1.097933 2.088026 2.717314 2.821062 4.158283 6 7 8 9 10 6 C 0.000000 7 C 1.398292 0.000000 8 C 2.421993 1.390912 0.000000 9 H 3.413671 2.164992 1.085226 0.000000 10 H 2.159147 1.087057 2.144502 2.490067 0.000000 11 H 1.086156 2.161711 3.406658 4.314885 2.493575 12 H 2.153156 3.395710 3.871359 4.956331 4.298822 13 H 3.405451 3.879698 3.415100 4.300920 4.966750 14 H 6.024699 5.625244 4.351506 4.404902 6.495826 15 H 5.108061 5.041832 4.020594 4.443319 6.032759 16 H 5.108061 5.041832 4.020594 4.443319 6.032759 11 12 13 14 15 11 H 0.000000 12 H 2.485907 0.000000 13 H 4.299608 2.460988 0.000000 14 H 7.103338 5.969309 3.626917 0.000000 15 H 6.128648 4.677572 2.338226 1.785772 0.000000 16 H 6.128648 4.677572 2.338226 1.785772 1.789475 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 -1.692535 2.212519 0.000000 2 8 0 -0.320415 1.855926 0.000000 3 6 0 0.000000 0.529280 0.000000 4 6 0 -0.932240 -0.514261 0.000000 5 6 0 -0.480084 -1.837457 0.000000 6 6 0 0.881894 -2.130765 0.000000 7 6 0 1.805495 -1.080917 0.000000 8 6 0 1.372755 0.240966 0.000000 9 1 0 2.076541 1.067041 0.000000 10 1 0 2.871734 -1.292641 0.000000 11 1 0 1.221853 -3.162348 0.000000 12 1 0 -1.209313 -2.643536 0.000000 13 1 0 -1.997264 -0.312099 0.000000 14 1 0 -1.718053 3.304055 0.000000 15 1 0 -2.206939 1.837967 -0.894738 16 1 0 -2.206939 1.837967 0.894738 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0379563 1.5622635 1.2016281 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3445074505 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 102 34 NBsUse= 136 1.00D-06 NBFU= 102 34 Initial guess read from the read-write file. 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') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.771307243 A.U. after 12 cycles Convg = 0.4801D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000574660 0.000000000 0.000365769 2 8 -0.001298720 0.000000000 -0.001081395 3 6 0.000149603 0.000000000 0.001034725 4 6 0.000227067 0.000000000 -0.000028924 5 6 0.000581015 0.000000000 0.000419644 6 6 0.000770799 0.000000000 -0.000686565 7 6 -0.001232715 0.000000000 0.000056471 8 6 0.001331125 0.000000000 0.000813130 9 1 -0.000352856 0.000000000 -0.000088766 10 1 -0.000025282 0.000000000 -0.000056444 11 1 -0.000009315 0.000000000 -0.000038329 12 1 0.000040771 0.000000000 -0.000107856 13 1 0.000053629 0.000000000 -0.000007377 14 1 0.000131201 0.000000000 -0.000104399 15 1 0.000104169 0.000093159 -0.000244843 16 1 0.000104169 -0.000093159 -0.000244843 ------------------------------------------------------------------- Cartesian Forces: Max 0.001331125 RMS 0.000464167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001951495 RMS 0.000332084 Search for a local minimum. Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.17D-04 DEPred=-3.06D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 4.22D-02 DXNew= 8.4853D-01 1.2659D-01 Trust test= 1.04D+00 RLast= 4.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.01510 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.09640 0.10251 0.14976 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16074 Eigenvalues --- 0.16469 0.21881 0.22046 0.22725 0.25362 Eigenvalues --- 0.28400 0.32095 0.34455 0.34674 0.34807 Eigenvalues --- 0.34813 0.34813 0.34813 0.34817 0.34881 Eigenvalues --- 0.36276 0.38341 0.40101 0.40859 0.41789 Eigenvalues --- 0.45074 0.48393 RFO step: Lambda=-2.17676479D-05 EMin= 3.68972013D-03 Quartic linear search produced a step of 0.04442. Iteration 1 RMS(Cart)= 0.00193019 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 ClnCor: largest displacement from symmetrization is 2.88D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67906 0.00024 -0.00008 0.00048 0.00040 2.67947 R2 2.06327 -0.00010 0.00001 -0.00033 -0.00032 2.06295 R3 2.07479 0.00022 0.00009 0.00059 0.00069 2.07548 R4 2.07479 0.00022 0.00009 0.00059 0.00069 2.07548 R5 2.57908 0.00195 0.00001 0.00560 0.00561 2.58469 R6 2.64430 0.00072 -0.00001 0.00150 0.00149 2.64579 R7 2.65073 0.00036 0.00053 0.00012 0.00064 2.65137 R8 2.64244 0.00040 0.00020 0.00062 0.00081 2.64325 R9 2.04854 0.00001 0.00024 -0.00014 0.00010 2.04864 R10 2.63277 -0.00036 0.00020 -0.00120 -0.00100 2.63177 R11 2.05411 0.00009 0.00004 0.00019 0.00023 2.05433 R12 2.64239 0.00094 0.00035 0.00186 0.00221 2.64460 R13 2.05254 -0.00003 0.00001 -0.00012 -0.00011 2.05243 R14 2.62844 -0.00051 0.00007 -0.00154 -0.00147 2.62697 R15 2.05424 -0.00005 0.00004 -0.00024 -0.00020 2.05404 R16 2.05078 0.00027 0.00004 0.00075 0.00079 2.05157 A1 1.84843 0.00015 0.00055 -0.00011 0.00043 1.84886 A2 1.94728 0.00017 -0.00002 0.00118 0.00116 1.94844 A3 1.94728 0.00017 -0.00002 0.00118 0.00116 1.94844 A4 1.90721 -0.00013 -0.00005 -0.00052 -0.00057 1.90663 A5 1.90721 -0.00013 -0.00005 -0.00052 -0.00057 1.90663 A6 1.90521 -0.00024 -0.00038 -0.00122 -0.00161 1.90361 A7 2.06204 0.00057 -0.00074 0.00170 0.00096 2.06301 A8 2.17548 -0.00013 -0.00085 -0.00014 -0.00099 2.17449 A9 2.01480 0.00060 0.00094 0.00171 0.00265 2.01745 A10 2.09290 -0.00047 -0.00009 -0.00157 -0.00166 2.09125 A11 2.08319 0.00035 0.00005 0.00154 0.00159 2.08478 A12 2.11233 -0.00012 -0.00022 -0.00036 -0.00058 2.11176 A13 2.08766 -0.00023 0.00017 -0.00118 -0.00101 2.08665 A14 2.11219 -0.00019 0.00006 -0.00097 -0.00091 2.11128 A15 2.07693 0.00002 -0.00014 0.00007 -0.00006 2.07687 A16 2.09407 0.00017 0.00008 0.00089 0.00097 2.09504 A17 2.08019 -0.00003 -0.00002 -0.00016 -0.00018 2.08001 A18 2.10125 -0.00001 -0.00001 -0.00006 -0.00007 2.10118 A19 2.10174 0.00004 0.00003 0.00022 0.00025 2.10199 A20 2.10371 0.00017 -0.00009 0.00074 0.00066 2.10437 A21 2.09629 -0.00005 0.00006 -0.00011 -0.00005 2.09623 A22 2.08319 -0.00012 0.00003 -0.00063 -0.00060 2.08258 A23 2.09418 0.00018 0.00009 0.00041 0.00050 2.09469 A24 2.06941 -0.00034 -0.00023 -0.00168 -0.00191 2.06751 A25 2.11959 0.00016 0.00014 0.00126 0.00140 2.12099 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06813 0.00003 0.00026 -0.00006 0.00020 -1.06793 D3 1.06813 -0.00003 -0.00026 0.00006 -0.00020 1.06793 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001951 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.005380 0.001800 NO RMS Displacement 0.001930 0.001200 NO Predicted change in Energy=-1.140009D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060512 0.000000 0.143323 2 8 0 0.097091 0.000000 1.560764 3 6 0 1.318758 0.000000 2.175820 4 6 0 2.546991 0.000000 1.503732 5 6 0 3.734961 0.000000 2.242125 6 6 0 3.713178 0.000000 3.634630 7 6 0 2.480747 0.000000 4.297661 8 6 0 1.291035 0.000000 3.578591 9 1 0 0.326550 0.000000 4.076980 10 1 0 2.446116 0.000000 5.384062 11 1 0 4.641352 0.000000 4.198636 12 1 0 4.684470 0.000000 1.712754 13 1 0 2.590635 0.000000 0.420516 14 1 0 -0.996600 0.000000 -0.129156 15 1 0 0.541918 0.894521 -0.274211 16 1 0 0.541918 -0.894521 -0.274211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417913 0.000000 3 C 2.390445 1.367759 0.000000 4 C 2.834306 2.450564 1.400092 0.000000 5 C 4.231613 3.701128 2.417113 1.398748 0.000000 6 C 5.052840 4.168574 2.803814 2.429139 1.392675 7 C 4.807917 3.629383 2.419179 2.794714 2.407962 8 C 3.649008 2.344596 1.403045 2.425379 2.785482 9 H 3.942643 2.526657 2.144501 3.398818 3.870912 10 H 5.758164 4.487263 3.400552 3.881641 3.396010 11 H 6.117979 5.254397 3.889912 3.413042 2.156265 12 H 4.883042 4.589896 3.397418 2.147675 1.087107 13 H 2.545262 2.741885 2.167664 1.084095 2.151218 14 H 1.091665 2.012956 3.267078 3.901713 5.292509 15 H 1.098296 2.089300 2.721452 2.825167 4.162648 16 H 1.098296 2.089300 2.721452 2.825167 4.162648 6 7 8 9 10 6 C 0.000000 7 C 1.399463 0.000000 8 C 2.422791 1.390135 0.000000 9 H 3.415396 2.165471 1.085644 0.000000 10 H 2.160083 1.086953 2.143347 2.490186 0.000000 11 H 1.086098 2.162874 3.407210 4.316518 2.494854 12 H 2.153372 3.396783 3.872563 4.957926 4.299852 13 H 3.404501 3.878702 3.415026 4.300676 4.965649 14 H 6.028939 5.629268 4.356681 4.409343 6.499837 15 H 5.112348 5.045913 4.025597 4.447405 6.036737 16 H 5.112348 5.045913 4.025597 4.447405 6.036737 11 12 13 14 15 11 H 0.000000 12 H 2.486255 0.000000 13 H 4.298794 2.460492 0.000000 14 H 7.107482 5.972202 3.629105 0.000000 15 H 6.132854 4.680699 2.340953 1.785566 0.000000 16 H 6.132854 4.680699 2.340953 1.785566 1.789042 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 -1.700216 2.209944 0.000000 2 8 0 -0.326732 1.857779 0.000000 3 6 0 0.000000 0.529618 0.000000 4 6 0 -0.929379 -0.517528 0.000000 5 6 0 -0.474900 -1.840383 0.000000 6 6 0 0.887309 -2.130092 0.000000 7 6 0 1.808796 -1.076832 0.000000 8 6 0 1.373542 0.243406 0.000000 9 1 0 2.074713 1.072250 0.000000 10 1 0 2.875499 -1.285666 0.000000 11 1 0 1.229815 -3.160771 0.000000 12 1 0 -1.202927 -2.647710 0.000000 13 1 0 -1.994990 -0.318191 0.000000 14 1 0 -1.729765 3.301209 0.000000 15 1 0 -2.214703 1.833928 -0.894521 16 1 0 -2.214703 1.833928 0.894521 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0353930 1.5594364 1.1998050 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1515398850 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 102 34 NBsUse= 136 1.00D-06 NBFU= 102 34 Initial guess read from the read-write file. 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') 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) = -346.771315568 A.U. after 9 cycles Convg = 0.6110D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012791 0.000000000 0.000255106 2 8 0.000492796 0.000000000 0.000190424 3 6 -0.000193529 0.000000000 -0.000342416 4 6 -0.000300387 0.000000000 -0.000029894 5 6 0.000072459 0.000000000 0.000065764 6 6 0.000034052 0.000000000 -0.000035368 7 6 -0.000058645 0.000000000 0.000010629 8 6 -0.000010952 0.000000000 -0.000063178 9 1 -0.000033831 0.000000000 -0.000007168 10 1 0.000039549 0.000000000 0.000009704 11 1 -0.000029836 0.000000000 0.000055754 12 1 -0.000040464 0.000000000 -0.000040180 13 1 -0.000007498 0.000000000 -0.000014694 14 1 -0.000010322 0.000000000 -0.000016682 15 1 0.000016909 0.000004563 -0.000018901 16 1 0.000016909 -0.000004563 -0.000018901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492796 RMS 0.000113827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000655263 RMS 0.000094836 Search for a local minimum. Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.32D-06 DEPred=-1.14D-05 R= 7.30D-01 SS= 1.41D+00 RLast= 8.66D-03 DXNew= 8.4853D-01 2.5991D-02 Trust test= 7.30D-01 RLast= 8.66D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00369 0.00369 0.01509 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.09574 0.10243 0.13925 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.16078 Eigenvalues --- 0.16528 0.21919 0.22124 0.22464 0.25276 Eigenvalues --- 0.30324 0.32235 0.34246 0.34765 0.34808 Eigenvalues --- 0.34813 0.34813 0.34816 0.34854 0.35180 Eigenvalues --- 0.36428 0.38346 0.39575 0.40906 0.41900 Eigenvalues --- 0.47213 0.52492 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.58177066D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83027 0.16973 Iteration 1 RMS(Cart)= 0.00048598 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.30D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67947 -0.00019 -0.00007 -0.00050 -0.00057 2.67890 R2 2.06295 0.00001 0.00005 -0.00003 0.00003 2.06297 R3 2.07548 0.00002 -0.00012 0.00022 0.00010 2.07558 R4 2.07548 0.00002 -0.00012 0.00022 0.00010 2.07558 R5 2.58469 -0.00066 -0.00095 -0.00062 -0.00158 2.58311 R6 2.64579 -0.00025 -0.00025 -0.00014 -0.00039 2.64540 R7 2.65137 -0.00007 -0.00011 0.00008 -0.00003 2.65134 R8 2.64325 0.00008 -0.00014 0.00038 0.00024 2.64349 R9 2.04864 0.00001 -0.00002 0.00004 0.00003 2.04867 R10 2.63177 0.00005 0.00017 -0.00011 0.00006 2.63183 R11 2.05433 -0.00002 -0.00004 0.00002 -0.00002 2.05431 R12 2.64460 0.00000 -0.00038 0.00052 0.00015 2.64475 R13 2.05243 0.00000 0.00002 -0.00002 0.00000 2.05243 R14 2.62697 -0.00003 0.00025 -0.00040 -0.00015 2.62682 R15 2.05404 0.00001 0.00003 -0.00001 0.00002 2.05407 R16 2.05157 0.00003 -0.00013 0.00024 0.00011 2.05168 A1 1.84886 0.00003 -0.00007 0.00050 0.00042 1.84929 A2 1.94844 0.00001 -0.00020 0.00030 0.00011 1.94855 A3 1.94844 0.00001 -0.00020 0.00030 0.00011 1.94855 A4 1.90663 -0.00001 0.00010 -0.00020 -0.00011 1.90653 A5 1.90663 -0.00001 0.00010 -0.00020 -0.00011 1.90653 A6 1.90361 -0.00003 0.00027 -0.00068 -0.00041 1.90320 A7 2.06301 -0.00015 -0.00016 0.00006 -0.00010 2.06290 A8 2.17449 -0.00002 0.00017 -0.00010 0.00007 2.17457 A9 2.01745 -0.00011 -0.00045 0.00018 -0.00027 2.01718 A10 2.09125 0.00013 0.00028 -0.00009 0.00020 2.09144 A11 2.08478 -0.00006 -0.00027 0.00014 -0.00013 2.08465 A12 2.11176 0.00002 0.00010 0.00000 0.00009 2.11185 A13 2.08665 0.00004 0.00017 -0.00013 0.00004 2.08669 A14 2.11128 -0.00001 0.00015 -0.00014 0.00001 2.11129 A15 2.07687 -0.00005 0.00001 -0.00033 -0.00032 2.07655 A16 2.09504 0.00006 -0.00016 0.00047 0.00031 2.09534 A17 2.08001 -0.00001 0.00003 -0.00005 -0.00002 2.07999 A18 2.10118 0.00008 0.00001 0.00036 0.00038 2.10156 A19 2.10199 -0.00006 -0.00004 -0.00031 -0.00035 2.10164 A20 2.10437 -0.00004 -0.00011 0.00003 -0.00008 2.10428 A21 2.09623 -0.00002 0.00001 -0.00015 -0.00015 2.09609 A22 2.08258 0.00005 0.00010 0.00013 0.00023 2.08281 A23 2.09469 -0.00001 -0.00009 0.00012 0.00003 2.09472 A24 2.06751 -0.00002 0.00032 -0.00061 -0.00029 2.06722 A25 2.12099 0.00003 -0.00024 0.00049 0.00025 2.12124 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06793 0.00001 -0.00003 0.00022 0.00019 -1.06774 D3 1.06793 -0.00001 0.00003 -0.00022 -0.00019 1.06774 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.001408 0.001800 YES RMS Displacement 0.000486 0.001200 YES Predicted change in Energy=-7.547560D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060930 0.000000 0.144068 2 8 0 0.097666 0.000000 1.561202 3 6 0 1.318723 0.000000 2.175614 4 6 0 2.546674 0.000000 1.503446 5 6 0 3.734761 0.000000 2.241889 6 6 0 3.713014 0.000000 3.634426 7 6 0 2.480516 0.000000 4.297496 8 6 0 1.290933 0.000000 3.578370 9 1 0 0.326229 0.000000 4.076461 10 1 0 2.446045 0.000000 5.383915 11 1 0 4.640992 0.000000 4.198758 12 1 0 4.684084 0.000000 1.712209 13 1 0 2.590261 0.000000 0.420213 14 1 0 -0.996112 0.000000 -0.128738 15 1 0 0.542456 0.894434 -0.273656 16 1 0 0.542456 -0.894434 -0.273656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417610 0.000000 3 C 2.389398 1.366925 0.000000 4 C 2.833166 2.449689 1.399884 0.000000 5 C 4.230590 3.700243 2.416947 1.398874 0.000000 6 C 5.051764 4.167614 2.803705 2.429285 1.392706 7 C 4.806804 3.628399 2.419121 2.794833 2.408039 8 C 3.647922 2.343684 1.403031 2.425323 2.785404 9 H 3.941332 2.525623 2.144356 3.398644 3.870884 10 H 5.757150 4.486427 3.400596 3.881774 3.396044 11 H 6.116983 5.253429 3.889805 3.413337 2.156522 12 H 4.881866 4.588904 3.397117 2.147581 1.087095 13 H 2.544361 2.741330 2.167543 1.084109 2.151368 14 H 1.091678 2.013019 3.266267 3.900687 5.291600 15 H 1.098350 2.089151 2.720575 2.824003 4.161585 16 H 1.098350 2.089151 2.720575 2.824003 4.161585 6 7 8 9 10 6 C 0.000000 7 C 1.399541 0.000000 8 C 2.422730 1.390054 0.000000 9 H 3.415510 2.165597 1.085702 0.000000 10 H 2.160075 1.086966 2.143427 2.490594 0.000000 11 H 1.086100 2.162731 3.407019 4.316496 2.494472 12 H 2.153577 3.396972 3.872471 4.957882 4.300029 13 H 3.404664 3.878835 3.414997 4.300464 4.965796 14 H 6.028040 5.628365 4.355826 4.408206 6.499061 15 H 5.111316 5.044950 4.024715 4.446379 6.035874 16 H 5.111316 5.044950 4.024715 4.446379 6.035874 11 12 13 14 15 11 H 0.000000 12 H 2.486922 0.000000 13 H 4.299173 2.460355 0.000000 14 H 7.106628 5.971073 3.628143 0.000000 15 H 6.131924 4.679397 2.339866 1.785555 0.000000 16 H 6.131924 4.679397 2.339866 1.785555 1.788869 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 -1.698778 2.210004 0.000000 2 8 0 -0.325757 1.857255 0.000000 3 6 0 0.000000 0.529713 0.000000 4 6 0 -0.929775 -0.516801 0.000000 5 6 0 -0.475755 -1.839947 0.000000 6 6 0 0.886371 -2.130194 0.000000 7 6 0 1.808295 -1.077213 0.000000 8 6 0 1.373437 0.243070 0.000000 9 1 0 2.074670 1.071939 0.000000 10 1 0 2.874904 -1.286595 0.000000 11 1 0 1.228864 -3.160880 0.000000 12 1 0 -1.204336 -2.646759 0.000000 13 1 0 -1.995317 -0.317017 0.000000 14 1 0 -1.728264 3.301284 0.000000 15 1 0 -2.213614 1.834100 -0.894434 16 1 0 -2.213614 1.834100 0.894434 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0357209 1.5601545 1.2002469 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1975981370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 102 34 NBsUse= 136 1.00D-06 NBFU= 102 34 Initial guess read from the read-write file. 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') 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) = -346.771316426 A.U. after 8 cycles Convg = 0.2979D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002245 0.000000000 -0.000003081 2 8 -0.000032920 0.000000000 -0.000015970 3 6 0.000104291 0.000000000 -0.000031341 4 6 -0.000064480 0.000000000 -0.000008954 5 6 0.000019247 0.000000000 0.000047582 6 6 -0.000000377 0.000000000 -0.000050137 7 6 -0.000003912 0.000000000 0.000004703 8 6 -0.000018663 0.000000000 0.000024006 9 1 0.000009957 0.000000000 -0.000005035 10 1 0.000025473 0.000000000 0.000000157 11 1 -0.000009135 0.000000000 0.000017212 12 1 -0.000014836 0.000000000 -0.000010948 13 1 0.000006474 0.000000000 0.000006364 14 1 -0.000008533 0.000000000 0.000010286 15 1 -0.000005170 -0.000000204 0.000007578 16 1 -0.000005170 0.000000204 0.000007578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104291 RMS 0.000023041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000048572 RMS 0.000012998 Search for a local minimum. Step number 6 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.58D-07 DEPred=-7.55D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.10D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00369 0.00369 0.01509 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.09591 0.10239 0.13502 0.15690 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16073 Eigenvalues --- 0.16640 0.21940 0.22042 0.22680 0.25341 Eigenvalues --- 0.29323 0.32214 0.34383 0.34772 0.34804 Eigenvalues --- 0.34813 0.34813 0.34816 0.34882 0.35114 Eigenvalues --- 0.36879 0.38310 0.39487 0.41480 0.42096 Eigenvalues --- 0.47844 0.54296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.21462415D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97509 0.01609 0.00881 Iteration 1 RMS(Cart)= 0.00011759 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.52D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67890 -0.00001 0.00001 -0.00006 -0.00005 2.67885 R2 2.06297 0.00000 0.00000 0.00001 0.00001 2.06298 R3 2.07558 0.00000 -0.00001 0.00000 0.00000 2.07558 R4 2.07558 0.00000 -0.00001 0.00000 0.00000 2.07558 R5 2.58311 0.00004 -0.00001 0.00008 0.00007 2.58319 R6 2.64540 -0.00005 0.00000 -0.00013 -0.00013 2.64527 R7 2.65134 0.00002 0.00000 0.00006 0.00005 2.65140 R8 2.64349 0.00002 -0.00001 0.00006 0.00005 2.64354 R9 2.04867 -0.00001 0.00000 -0.00001 -0.00001 2.04866 R10 2.63183 -0.00002 0.00001 -0.00006 -0.00005 2.63178 R11 2.05431 -0.00001 0.00000 -0.00002 -0.00003 2.05429 R12 2.64475 -0.00002 -0.00002 -0.00001 -0.00003 2.64472 R13 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R14 2.62682 0.00000 0.00002 -0.00002 -0.00001 2.62682 R15 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R16 2.05168 -0.00001 -0.00001 -0.00001 -0.00002 2.05166 A1 1.84929 -0.00001 -0.00001 -0.00003 -0.00005 1.84924 A2 1.94855 0.00000 -0.00001 -0.00001 -0.00002 1.94852 A3 1.94855 0.00000 -0.00001 -0.00001 -0.00002 1.94852 A4 1.90653 0.00001 0.00001 0.00002 0.00003 1.90655 A5 1.90653 0.00001 0.00001 0.00002 0.00003 1.90655 A6 1.90320 0.00001 0.00002 0.00001 0.00004 1.90323 A7 2.06290 0.00003 -0.00001 0.00007 0.00007 2.06297 A8 2.17457 0.00002 0.00001 0.00005 0.00006 2.17463 A9 2.01718 -0.00003 -0.00002 -0.00010 -0.00012 2.01706 A10 2.09144 0.00001 0.00001 0.00005 0.00006 2.09150 A11 2.08465 -0.00001 -0.00001 -0.00005 -0.00006 2.08459 A12 2.11185 0.00002 0.00000 0.00008 0.00008 2.11193 A13 2.08669 0.00000 0.00001 -0.00003 -0.00002 2.08666 A14 2.11129 0.00001 0.00001 0.00001 0.00002 2.11131 A15 2.07655 -0.00002 0.00001 -0.00011 -0.00010 2.07645 A16 2.09534 0.00001 -0.00002 0.00010 0.00008 2.09542 A17 2.07999 0.00001 0.00000 0.00003 0.00003 2.08002 A18 2.10156 0.00002 -0.00001 0.00016 0.00015 2.10171 A19 2.10164 -0.00003 0.00001 -0.00019 -0.00018 2.10146 A20 2.10428 -0.00001 0.00000 -0.00003 -0.00004 2.10425 A21 2.09609 -0.00002 0.00000 -0.00012 -0.00012 2.09597 A22 2.08281 0.00002 0.00000 0.00015 0.00015 2.08297 A23 2.09472 -0.00001 -0.00001 -0.00002 -0.00002 2.09470 A24 2.06722 0.00000 0.00002 -0.00004 -0.00002 2.06720 A25 2.12124 0.00001 -0.00002 0.00006 0.00004 2.12128 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06774 0.00000 -0.00001 0.00000 -0.00001 -1.06775 D3 1.06774 0.00000 0.00001 0.00000 0.00001 1.06775 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000396 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-2.184934D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4176 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0984 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0984 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3669 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3999 -DE/DX = 0.0 ! ! R7 R(3,8) 1.403 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3989 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0841 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3927 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3995 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3901 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,14) 105.9563 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.6435 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.6435 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.2359 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.2359 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.045 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1956 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.5935 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.5757 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.8308 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.4416 -DE/DX = 0.0 ! ! A12 A(3,4,13) 121.0001 -DE/DX = 0.0 ! ! A13 A(5,4,13) 119.5583 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.9679 -DE/DX = 0.0 ! ! A15 A(4,5,12) 118.9778 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0543 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1745 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4104 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4152 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5665 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0971 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3365 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.0188 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.4429 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5382 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) -61.1769 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 61.1769 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060930 0.000000 0.144068 2 8 0 0.097666 0.000000 1.561202 3 6 0 1.318723 0.000000 2.175614 4 6 0 2.546674 0.000000 1.503446 5 6 0 3.734761 0.000000 2.241889 6 6 0 3.713014 0.000000 3.634426 7 6 0 2.480516 0.000000 4.297496 8 6 0 1.290933 0.000000 3.578370 9 1 0 0.326229 0.000000 4.076461 10 1 0 2.446045 0.000000 5.383915 11 1 0 4.640992 0.000000 4.198758 12 1 0 4.684084 0.000000 1.712209 13 1 0 2.590261 0.000000 0.420213 14 1 0 -0.996112 0.000000 -0.128738 15 1 0 0.542456 0.894434 -0.273656 16 1 0 0.542456 -0.894434 -0.273656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417610 0.000000 3 C 2.389398 1.366925 0.000000 4 C 2.833166 2.449689 1.399884 0.000000 5 C 4.230590 3.700243 2.416947 1.398874 0.000000 6 C 5.051764 4.167614 2.803705 2.429285 1.392706 7 C 4.806804 3.628399 2.419121 2.794833 2.408039 8 C 3.647922 2.343684 1.403031 2.425323 2.785404 9 H 3.941332 2.525623 2.144356 3.398644 3.870884 10 H 5.757150 4.486427 3.400596 3.881774 3.396044 11 H 6.116983 5.253429 3.889805 3.413337 2.156522 12 H 4.881866 4.588904 3.397117 2.147581 1.087095 13 H 2.544361 2.741330 2.167543 1.084109 2.151368 14 H 1.091678 2.013019 3.266267 3.900687 5.291600 15 H 1.098350 2.089151 2.720575 2.824003 4.161585 16 H 1.098350 2.089151 2.720575 2.824003 4.161585 6 7 8 9 10 6 C 0.000000 7 C 1.399541 0.000000 8 C 2.422730 1.390054 0.000000 9 H 3.415510 2.165597 1.085702 0.000000 10 H 2.160075 1.086966 2.143427 2.490594 0.000000 11 H 1.086100 2.162731 3.407019 4.316496 2.494472 12 H 2.153577 3.396972 3.872471 4.957882 4.300029 13 H 3.404664 3.878835 3.414997 4.300464 4.965796 14 H 6.028040 5.628365 4.355826 4.408206 6.499061 15 H 5.111316 5.044950 4.024715 4.446379 6.035874 16 H 5.111316 5.044950 4.024715 4.446379 6.035874 11 12 13 14 15 11 H 0.000000 12 H 2.486922 0.000000 13 H 4.299173 2.460355 0.000000 14 H 7.106628 5.971073 3.628143 0.000000 15 H 6.131924 4.679397 2.339866 1.785555 0.000000 16 H 6.131924 4.679397 2.339866 1.785555 1.788869 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 -1.698778 2.210004 0.000000 2 8 0 -0.325757 1.857255 0.000000 3 6 0 0.000000 0.529713 0.000000 4 6 0 -0.929775 -0.516801 0.000000 5 6 0 -0.475755 -1.839947 0.000000 6 6 0 0.886371 -2.130194 0.000000 7 6 0 1.808295 -1.077213 0.000000 8 6 0 1.373437 0.243070 0.000000 9 1 0 2.074670 1.071939 0.000000 10 1 0 2.874904 -1.286595 0.000000 11 1 0 1.228864 -3.160880 0.000000 12 1 0 -1.204336 -2.646759 0.000000 13 1 0 -1.995317 -0.317017 0.000000 14 1 0 -1.728264 3.301284 0.000000 15 1 0 -2.213614 1.834100 -0.894434 16 1 0 -2.213614 1.834100 0.894434 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0357209 1.5601545 1.2002469 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17469 -10.24327 -10.23953 -10.18755 -10.18626 Alpha occ. eigenvalues -- -10.18413 -10.18002 -10.17898 -1.06039 -0.84360 Alpha occ. eigenvalues -- -0.75151 -0.73981 -0.69125 -0.60415 -0.58555 Alpha occ. eigenvalues -- -0.53164 -0.48103 -0.47292 -0.46590 -0.44241 Alpha occ. eigenvalues -- -0.41857 -0.40877 -0.37241 -0.36240 -0.35278 Alpha occ. eigenvalues -- -0.32222 -0.31490 -0.24605 -0.21515 Alpha virt. eigenvalues -- 0.00402 0.01799 0.09142 0.10823 0.13253 Alpha virt. eigenvalues -- 0.14874 0.15682 0.16643 0.16895 0.17364 Alpha virt. eigenvalues -- 0.19110 0.20215 0.25698 0.30471 0.30851 Alpha virt. eigenvalues -- 0.34389 0.36204 0.46885 0.50518 0.52364 Alpha virt. eigenvalues -- 0.52416 0.55499 0.55567 0.58107 0.59661 Alpha virt. eigenvalues -- 0.60392 0.60956 0.61830 0.61897 0.62392 Alpha virt. eigenvalues -- 0.64118 0.66933 0.68577 0.74538 0.76023 Alpha virt. eigenvalues -- 0.83654 0.84315 0.84732 0.85267 0.85886 Alpha virt. eigenvalues -- 0.87021 0.91324 0.92227 0.93970 0.94966 Alpha virt. eigenvalues -- 0.96951 1.02787 1.04863 1.04968 1.09978 Alpha virt. eigenvalues -- 1.10849 1.17742 1.20841 1.25603 1.29193 Alpha virt. eigenvalues -- 1.32720 1.36877 1.42596 1.44497 1.45899 Alpha virt. eigenvalues -- 1.46138 1.49601 1.51725 1.52865 1.68785 Alpha virt. eigenvalues -- 1.76690 1.82185 1.83207 1.87668 1.89769 Alpha virt. eigenvalues -- 1.96182 1.96994 1.98113 2.01799 2.07084 Alpha virt. eigenvalues -- 2.08886 2.10339 2.14162 2.15455 2.15732 Alpha virt. eigenvalues -- 2.23530 2.24332 2.27460 2.31375 2.35430 Alpha virt. eigenvalues -- 2.37008 2.51774 2.54602 2.59447 2.62632 Alpha virt. eigenvalues -- 2.66517 2.67283 2.73233 2.74646 2.78763 Alpha virt. eigenvalues -- 2.88889 2.98865 3.17218 3.42688 4.05273 Alpha virt. eigenvalues -- 4.09513 4.12021 4.20317 4.30699 4.34484 Alpha virt. eigenvalues -- 4.44013 4.74296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892575 0.249649 -0.042998 -0.006569 0.000286 0.000006 2 O 0.249649 8.200650 0.278352 -0.061644 0.003833 0.000191 3 C -0.042998 0.278352 4.503956 0.477709 0.001570 -0.039311 4 C -0.006569 -0.061644 0.477709 5.095668 0.503079 -0.037159 5 C 0.000286 0.003833 0.001570 0.503079 4.856422 0.558136 6 C 0.000006 0.000191 -0.039311 -0.037159 0.558136 4.863856 7 C -0.000134 0.003058 -0.012634 -0.040209 -0.026198 0.541785 8 C 0.004215 -0.054265 0.541524 -0.071509 -0.037746 -0.037863 9 H -0.000213 -0.000024 -0.037773 0.007565 -0.000001 0.005042 10 H 0.000003 -0.000060 0.004313 0.000507 0.005010 -0.043868 11 H 0.000000 0.000002 0.000617 0.005066 -0.043164 0.360026 12 H -0.000008 -0.000051 0.003191 -0.039958 0.356617 -0.041634 13 H 0.006246 -0.008004 -0.046966 0.353735 -0.040788 0.004497 14 H 0.386167 -0.033723 0.003221 0.000261 0.000001 0.000000 15 H 0.362428 -0.035671 -0.004349 0.004704 -0.000154 -0.000007 16 H 0.362428 -0.035671 -0.004349 0.004704 -0.000154 -0.000007 7 8 9 10 11 12 1 C -0.000134 0.004215 -0.000213 0.000003 0.000000 -0.000008 2 O 0.003058 -0.054265 -0.000024 -0.000060 0.000002 -0.000051 3 C -0.012634 0.541524 -0.037773 0.004313 0.000617 0.003191 4 C -0.040209 -0.071509 0.007565 0.000507 0.005066 -0.039958 5 C -0.026198 -0.037746 -0.000001 0.005010 -0.043164 0.356617 6 C 0.541785 -0.037863 0.005042 -0.043868 0.360026 -0.041634 7 C 4.848871 0.541691 -0.043552 0.358733 -0.043589 0.004703 8 C 0.541691 4.971483 0.345302 -0.041324 0.004611 0.000777 9 H -0.043552 0.345302 0.594276 -0.006499 -0.000154 0.000015 10 H 0.358733 -0.041324 -0.006499 0.599758 -0.005552 -0.000202 11 H -0.043589 0.004611 -0.000154 -0.005552 0.603475 -0.005585 12 H 0.004703 0.000777 0.000015 -0.000202 -0.005585 0.599909 13 H 0.000498 0.004664 -0.000162 0.000015 -0.000171 -0.005872 14 H 0.000003 -0.000118 -0.000031 0.000000 0.000000 0.000000 15 H 0.000000 0.000046 0.000030 0.000000 0.000000 0.000003 16 H 0.000000 0.000046 0.000030 0.000000 0.000000 0.000003 13 14 15 16 1 C 0.006246 0.386167 0.362428 0.362428 2 O -0.008004 -0.033723 -0.035671 -0.035671 3 C -0.046966 0.003221 -0.004349 -0.004349 4 C 0.353735 0.000261 0.004704 0.004704 5 C -0.040788 0.000001 -0.000154 -0.000154 6 C 0.004497 0.000000 -0.000007 -0.000007 7 C 0.000498 0.000003 0.000000 0.000000 8 C 0.004664 -0.000118 0.000046 0.000046 9 H -0.000162 -0.000031 0.000030 0.000030 10 H 0.000015 0.000000 0.000000 0.000000 11 H -0.000171 0.000000 0.000000 0.000000 12 H -0.005872 0.000000 0.000003 0.000003 13 H 0.599659 -0.000096 0.001785 0.001785 14 H -0.000096 0.539747 -0.032044 -0.032044 15 H 0.001785 -0.032044 0.602322 -0.050126 16 H 0.001785 -0.032044 -0.050126 0.602322 Mulliken atomic charges: 1 1 C -0.214081 2 O -0.506622 3 C 0.373928 4 C -0.195952 5 C -0.136747 6 C -0.133689 7 C -0.133028 8 C -0.171534 9 H 0.136149 10 H 0.129167 11 H 0.124419 12 H 0.128094 13 H 0.129176 14 H 0.168654 15 H 0.151032 16 H 0.151032 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.256638 2 O -0.506622 3 C 0.373928 4 C -0.066776 5 C -0.008652 6 C -0.009270 7 C -0.003862 8 C -0.035385 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 980.9743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3047 Y= 0.1118 Z= 0.0000 Tot= 1.3095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3852 YY= -43.4869 ZZ= -50.0067 XY= -3.1385 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2411 YY= 1.1393 ZZ= -5.3804 XY= -3.1385 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9792 YYY= 6.3284 ZZZ= 0.0000 XYY= -8.0395 XXY= 6.9233 XXZ= 0.0000 XZZ= -3.1823 YZZ= 6.6640 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -456.8930 YYYY= -701.5192 ZZZZ= -56.8953 XXXY= 119.8638 XXXZ= 0.0000 YYYX= 106.2285 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0205 XXZZ= -95.7421 YYZZ= -144.4322 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 44.9651 N-N= 3.451975981370D+02 E-N=-1.496081083608D+03 KE= 3.434761086958D+02 Symmetry A' KE= 3.304675525563D+02 Symmetry A" KE= 1.300855613950D+01 B after Tr= -0.008723 0.000000 0.014087 Rot= 1.000000 0.000000 0.000612 0.000000 Ang= 0.07 deg. Final structure in terms of initial Z-matrix: C O,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 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,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=1.41761025 B2=1.36692484 B3=1.39988354 B4=1.3988744 B5=1.39270638 B6=1.39954052 B7=1.40303051 B8=1.08570213 B9=1.08696617 B10=1.08610008 B11=1.08709501 B12=1.08410927 B13=1.09167804 B14=1.09835003 B15=1.09835003 A1=118.19557387 A2=124.59347519 A3=119.44156301 A4=120.96787247 A5=119.17445115 A6=119.83079003 A7=118.44291917 A8=120.0970669 A9=120.41036639 A10=120.05430181 A11=119.55833234 A12=105.95625286 A13=111.64350534 A14=111.64350534 D1=0. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=180. D11=180. D12=-61.17692286 D13=61.17692286 1\1\GINC-COMPUTE-0-42\FOpt\RB3LYP\6-31G(d)\C7H8O1\BESSELMAN\14-Feb-201 3\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H8O anisole\\0,1\ C,0.0581209875,0.0000000024,0.1463118568\O,0.094856465,-0.0000000019,1 .5634460469\C,1.3159136725,-0.0000000022,2.177858623\C,2.5438647072,0. 0000000014,1.5056903641\C,3.7319520452,0.0000000006,2.2441333562\C,3.7 102050871,-0.0000000037,3.6366699408\C,2.4777069035,-0.0000000073,4.29 97399828\C,1.2881239084,-0.0000000066,3.580613895\H,0.323419737,-0.000 0000093,4.0787052266\H,2.4432360651,-0.0000000107,5.3861594257\H,4.638 1829526,-0.0000000043,4.201001806\H,4.6812750186,0.0000000034,1.714452 8343\H,2.5874521894,0.0000000047,0.4224576827\H,-0.9989211119,0.000000 002,-0.1264938406\H,0.5396466967,0.8944344757,-0.2714114346\H,0.539646 699,-0.894434467,-0.2714114401\\Version=EM64L-G09RevC.01\State=1-A'\HF =-346.7713164\RMSD=2.979e-09\RMSF=2.304e-05\Dipole=0.07192,0.,-0.51015 39\Quadrupole=-0.054897,-4.0002194,4.0551164,0.,1.5972909,0.\PG=CS [SG (C7H6O1),X(H2)]\\@ IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 3 minutes 23.2 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 14 18:37:59 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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: /tmp/webmo-5066/117595/Gau-5789.chk ------------- C7H8O anisole ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0609302496,0.0000000024,0.1440675716 O,0,0.0976657271,-0.000000002,1.5612017617 C,0,1.3187229346,-0.0000000023,2.1756143378 C,0,2.5466739693,0.0000000013,1.5034460789 C,0,3.7347613074,0.0000000005,2.2418890709 C,0,3.7130143492,-0.0000000038,3.6344256555 C,0,2.4805161656,-0.0000000074,4.2974956976 C,0,1.2909331705,-0.0000000067,3.5783696097 H,0,0.3262289991,-0.0000000094,4.0764609414 H,0,2.4460453272,-0.0000000108,5.3839151405 H,0,4.6409922147,-0.0000000044,4.1987575208 H,0,4.6840842808,0.0000000033,1.712208549 H,0,2.5902614515,0.0000000047,0.4202133975 H,0,-0.9961118497,0.0000000019,-0.1287381258 H,0,0.5424559589,0.8944344756,-0.2736557198 H,0,0.5424559611,-0.8944344671,-0.2736557253 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4176 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.0917 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0984 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0984 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3669 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3999 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.403 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3989 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0841 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3927 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3995 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0861 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3901 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.087 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0857 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 105.9563 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 111.6435 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 111.6435 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 109.2359 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 109.2359 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 109.045 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.1956 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.5935 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 115.5757 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.8308 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.4416 calculate D2E/DX2 analytically ! ! A12 A(3,4,13) 121.0001 calculate D2E/DX2 analytically ! ! A13 A(5,4,13) 119.5583 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.9679 calculate D2E/DX2 analytically ! ! A15 A(4,5,12) 118.9778 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 120.0543 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 119.1745 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 120.4104 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 120.4152 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.5665 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 120.0971 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.3365 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.0188 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 118.4429 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.5382 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,3) -61.1769 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 61.1769 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D16 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D17 D(13,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D20 D(12,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D21 D(12,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D28 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D29 D(10,7,8,9) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.060930 0.000000 0.144068 2 8 0 0.097666 0.000000 1.561202 3 6 0 1.318723 0.000000 2.175614 4 6 0 2.546674 0.000000 1.503446 5 6 0 3.734761 0.000000 2.241889 6 6 0 3.713014 0.000000 3.634426 7 6 0 2.480516 0.000000 4.297496 8 6 0 1.290933 0.000000 3.578370 9 1 0 0.326229 0.000000 4.076461 10 1 0 2.446045 0.000000 5.383915 11 1 0 4.640992 0.000000 4.198758 12 1 0 4.684084 0.000000 1.712209 13 1 0 2.590261 0.000000 0.420213 14 1 0 -0.996112 0.000000 -0.128738 15 1 0 0.542456 0.894434 -0.273656 16 1 0 0.542456 -0.894434 -0.273656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417610 0.000000 3 C 2.389398 1.366925 0.000000 4 C 2.833166 2.449689 1.399884 0.000000 5 C 4.230590 3.700243 2.416947 1.398874 0.000000 6 C 5.051764 4.167614 2.803705 2.429285 1.392706 7 C 4.806804 3.628399 2.419121 2.794833 2.408039 8 C 3.647922 2.343684 1.403031 2.425323 2.785404 9 H 3.941332 2.525623 2.144356 3.398644 3.870884 10 H 5.757150 4.486427 3.400596 3.881774 3.396044 11 H 6.116983 5.253429 3.889805 3.413337 2.156522 12 H 4.881866 4.588904 3.397117 2.147581 1.087095 13 H 2.544361 2.741330 2.167543 1.084109 2.151368 14 H 1.091678 2.013019 3.266267 3.900687 5.291600 15 H 1.098350 2.089151 2.720575 2.824003 4.161585 16 H 1.098350 2.089151 2.720575 2.824003 4.161585 6 7 8 9 10 6 C 0.000000 7 C 1.399541 0.000000 8 C 2.422730 1.390054 0.000000 9 H 3.415510 2.165597 1.085702 0.000000 10 H 2.160075 1.086966 2.143427 2.490594 0.000000 11 H 1.086100 2.162731 3.407019 4.316496 2.494472 12 H 2.153577 3.396972 3.872471 4.957882 4.300029 13 H 3.404664 3.878835 3.414997 4.300464 4.965796 14 H 6.028040 5.628365 4.355826 4.408206 6.499061 15 H 5.111316 5.044950 4.024715 4.446379 6.035874 16 H 5.111316 5.044950 4.024715 4.446379 6.035874 11 12 13 14 15 11 H 0.000000 12 H 2.486922 0.000000 13 H 4.299173 2.460355 0.000000 14 H 7.106628 5.971073 3.628143 0.000000 15 H 6.131924 4.679397 2.339866 1.785555 0.000000 16 H 6.131924 4.679397 2.339866 1.785555 1.788869 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 -1.698778 2.210004 0.000000 2 8 0 -0.325757 1.857255 0.000000 3 6 0 0.000000 0.529713 0.000000 4 6 0 -0.929775 -0.516801 0.000000 5 6 0 -0.475755 -1.839947 0.000000 6 6 0 0.886371 -2.130194 0.000000 7 6 0 1.808295 -1.077213 0.000000 8 6 0 1.373437 0.243070 0.000000 9 1 0 2.074670 1.071939 0.000000 10 1 0 2.874904 -1.286595 0.000000 11 1 0 1.228864 -3.160880 0.000000 12 1 0 -1.204336 -2.646759 0.000000 13 1 0 -1.995317 -0.317017 0.000000 14 1 0 -1.728264 3.301284 0.000000 15 1 0 -2.213614 1.834100 -0.894434 16 1 0 -2.213614 1.834100 0.894434 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0357209 1.5601545 1.2002469 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1975981370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 102 34 NBsUse= 136 1.00D-06 NBFU= 102 34 Initial guess read from the checkpoint file: /tmp/webmo-5066/117595/Gau-5789.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') 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) = -346.771316426 A.U. after 1 cycles Convg = 0.2791D-08 -V/T = 2.0096 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=4. 48 vectors produced by pass 0 Test12= 6.46D-15 2.08D-09 XBig12= 1.10D+02 6.82D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.46D-15 2.08D-09 XBig12= 2.20D+01 8.83D-01. 48 vectors produced by pass 2 Test12= 6.46D-15 2.08D-09 XBig12= 1.90D-01 8.23D-02. 48 vectors produced by pass 3 Test12= 6.46D-15 2.08D-09 XBig12= 4.23D-04 2.84D-03. 48 vectors produced by pass 4 Test12= 6.46D-15 2.08D-09 XBig12= 4.23D-07 8.35D-05. 29 vectors produced by pass 5 Test12= 6.46D-15 2.08D-09 XBig12= 2.87D-10 1.94D-06. 3 vectors produced by pass 6 Test12= 6.46D-15 2.08D-09 XBig12= 1.56D-13 4.60D-08. Inverted reduced A of dimension 272 with in-core refinement. Isotropic polarizability for W= 0.000000 71.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17469 -10.24327 -10.23953 -10.18755 -10.18626 Alpha occ. eigenvalues -- -10.18413 -10.18002 -10.17898 -1.06039 -0.84360 Alpha occ. eigenvalues -- -0.75151 -0.73981 -0.69125 -0.60415 -0.58555 Alpha occ. eigenvalues -- -0.53164 -0.48103 -0.47292 -0.46590 -0.44241 Alpha occ. eigenvalues -- -0.41857 -0.40877 -0.37241 -0.36240 -0.35278 Alpha occ. eigenvalues -- -0.32222 -0.31490 -0.24605 -0.21515 Alpha virt. eigenvalues -- 0.00402 0.01799 0.09142 0.10823 0.13253 Alpha virt. eigenvalues -- 0.14874 0.15682 0.16643 0.16895 0.17364 Alpha virt. eigenvalues -- 0.19110 0.20215 0.25698 0.30471 0.30851 Alpha virt. eigenvalues -- 0.34389 0.36204 0.46885 0.50518 0.52364 Alpha virt. eigenvalues -- 0.52416 0.55499 0.55567 0.58107 0.59661 Alpha virt. eigenvalues -- 0.60392 0.60956 0.61830 0.61897 0.62392 Alpha virt. eigenvalues -- 0.64118 0.66933 0.68577 0.74538 0.76023 Alpha virt. eigenvalues -- 0.83654 0.84315 0.84732 0.85267 0.85886 Alpha virt. eigenvalues -- 0.87021 0.91324 0.92227 0.93970 0.94966 Alpha virt. eigenvalues -- 0.96951 1.02787 1.04863 1.04968 1.09978 Alpha virt. eigenvalues -- 1.10849 1.17742 1.20841 1.25603 1.29193 Alpha virt. eigenvalues -- 1.32720 1.36877 1.42596 1.44497 1.45899 Alpha virt. eigenvalues -- 1.46138 1.49601 1.51725 1.52865 1.68785 Alpha virt. eigenvalues -- 1.76690 1.82185 1.83207 1.87668 1.89769 Alpha virt. eigenvalues -- 1.96182 1.96994 1.98113 2.01799 2.07084 Alpha virt. eigenvalues -- 2.08886 2.10339 2.14162 2.15455 2.15732 Alpha virt. eigenvalues -- 2.23530 2.24332 2.27460 2.31375 2.35430 Alpha virt. eigenvalues -- 2.37008 2.51774 2.54602 2.59447 2.62632 Alpha virt. eigenvalues -- 2.66517 2.67283 2.73233 2.74646 2.78763 Alpha virt. eigenvalues -- 2.88889 2.98865 3.17218 3.42688 4.05273 Alpha virt. eigenvalues -- 4.09513 4.12021 4.20317 4.30699 4.34484 Alpha virt. eigenvalues -- 4.44013 4.74296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892576 0.249649 -0.042998 -0.006569 0.000286 0.000006 2 O 0.249649 8.200650 0.278352 -0.061644 0.003833 0.000191 3 C -0.042998 0.278352 4.503956 0.477709 0.001570 -0.039311 4 C -0.006569 -0.061644 0.477709 5.095668 0.503079 -0.037159 5 C 0.000286 0.003833 0.001570 0.503079 4.856421 0.558136 6 C 0.000006 0.000191 -0.039311 -0.037159 0.558136 4.863856 7 C -0.000134 0.003058 -0.012634 -0.040209 -0.026198 0.541785 8 C 0.004215 -0.054265 0.541524 -0.071509 -0.037746 -0.037863 9 H -0.000213 -0.000024 -0.037773 0.007565 -0.000001 0.005042 10 H 0.000003 -0.000060 0.004313 0.000507 0.005010 -0.043868 11 H 0.000000 0.000002 0.000617 0.005066 -0.043164 0.360026 12 H -0.000008 -0.000051 0.003191 -0.039958 0.356617 -0.041634 13 H 0.006246 -0.008004 -0.046966 0.353735 -0.040788 0.004497 14 H 0.386167 -0.033723 0.003221 0.000261 0.000001 0.000000 15 H 0.362428 -0.035671 -0.004349 0.004704 -0.000154 -0.000007 16 H 0.362428 -0.035671 -0.004349 0.004704 -0.000154 -0.000007 7 8 9 10 11 12 1 C -0.000134 0.004215 -0.000213 0.000003 0.000000 -0.000008 2 O 0.003058 -0.054265 -0.000024 -0.000060 0.000002 -0.000051 3 C -0.012634 0.541524 -0.037773 0.004313 0.000617 0.003191 4 C -0.040209 -0.071509 0.007565 0.000507 0.005066 -0.039958 5 C -0.026198 -0.037746 -0.000001 0.005010 -0.043164 0.356617 6 C 0.541785 -0.037863 0.005042 -0.043868 0.360026 -0.041634 7 C 4.848871 0.541692 -0.043552 0.358733 -0.043589 0.004703 8 C 0.541692 4.971483 0.345302 -0.041324 0.004611 0.000777 9 H -0.043552 0.345302 0.594276 -0.006499 -0.000154 0.000015 10 H 0.358733 -0.041324 -0.006499 0.599758 -0.005552 -0.000202 11 H -0.043589 0.004611 -0.000154 -0.005552 0.603475 -0.005585 12 H 0.004703 0.000777 0.000015 -0.000202 -0.005585 0.599909 13 H 0.000498 0.004664 -0.000162 0.000015 -0.000171 -0.005872 14 H 0.000003 -0.000118 -0.000031 0.000000 0.000000 0.000000 15 H 0.000000 0.000046 0.000030 0.000000 0.000000 0.000003 16 H 0.000000 0.000046 0.000030 0.000000 0.000000 0.000003 13 14 15 16 1 C 0.006246 0.386167 0.362428 0.362428 2 O -0.008004 -0.033723 -0.035671 -0.035671 3 C -0.046966 0.003221 -0.004349 -0.004349 4 C 0.353735 0.000261 0.004704 0.004704 5 C -0.040788 0.000001 -0.000154 -0.000154 6 C 0.004497 0.000000 -0.000007 -0.000007 7 C 0.000498 0.000003 0.000000 0.000000 8 C 0.004664 -0.000118 0.000046 0.000046 9 H -0.000162 -0.000031 0.000030 0.000030 10 H 0.000015 0.000000 0.000000 0.000000 11 H -0.000171 0.000000 0.000000 0.000000 12 H -0.005872 0.000000 0.000003 0.000003 13 H 0.599659 -0.000096 0.001785 0.001785 14 H -0.000096 0.539747 -0.032044 -0.032044 15 H 0.001785 -0.032044 0.602322 -0.050126 16 H 0.001785 -0.032044 -0.050126 0.602322 Mulliken atomic charges: 1 1 C -0.214081 2 O -0.506622 3 C 0.373928 4 C -0.195951 5 C -0.136746 6 C -0.133689 7 C -0.133029 8 C -0.171533 9 H 0.136149 10 H 0.129167 11 H 0.124419 12 H 0.128094 13 H 0.129176 14 H 0.168654 15 H 0.151032 16 H 0.151032 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.256638 2 O -0.506622 3 C 0.373928 4 C -0.066776 5 C -0.008652 6 C -0.009270 7 C -0.003862 8 C -0.035385 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.549157 2 O -0.861931 3 C 0.592740 4 C -0.163882 5 C 0.072820 6 C -0.125539 7 C 0.076263 8 C -0.142213 9 H 0.039156 10 H 0.012919 11 H 0.015553 12 H 0.011373 13 H 0.035374 14 H -0.013465 15 H -0.049162 16 H -0.049162 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.437369 2 O -0.861931 3 C 0.592740 4 C -0.128508 5 C 0.084193 6 C -0.109986 7 C 0.089181 8 C -0.103057 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 980.9743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3047 Y= 0.1118 Z= 0.0000 Tot= 1.3095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3852 YY= -43.4869 ZZ= -50.0067 XY= -3.1385 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2411 YY= 1.1393 ZZ= -5.3804 XY= -3.1385 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9792 YYY= 6.3284 ZZZ= 0.0000 XYY= -8.0395 XXY= 6.9233 XXZ= 0.0000 XZZ= -3.1823 YZZ= 6.6640 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -456.8930 YYYY= -701.5192 ZZZZ= -56.8953 XXXY= 119.8638 XXXZ= 0.0000 YYYX= 106.2285 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0205 XXZZ= -95.7421 YYZZ= -144.4322 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 44.9651 N-N= 3.451975981370D+02 E-N=-1.496081083221D+03 KE= 3.434761085746D+02 Symmetry A' KE= 3.304675523734D+02 Symmetry A" KE= 1.300855620114D+01 Exact polarizability: 86.565 -9.991 95.408 0.000 0.000 32.947 Approx polarizability: 137.901 -6.227 149.697 0.000 0.000 47.996 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 --- -0.0014 -0.0013 -0.0011 5.0745 7.2726 7.9507 Low frequencies --- 93.3311 213.8274 259.6866 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 -- 93.3304 213.8274 259.6865 Red. masses -- 3.1512 1.8109 3.0455 Frc consts -- 0.0162 0.0488 0.1210 IR Inten -- 4.4455 0.3495 2.3843 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.26 0.00 0.00 0.00 0.08 0.29 0.00 2 8 0.00 0.00 -0.20 0.00 0.00 0.13 -0.02 -0.06 0.00 3 6 0.00 0.00 -0.13 0.00 0.00 -0.06 -0.12 -0.08 0.00 4 6 0.00 0.00 -0.16 0.00 0.00 -0.10 -0.06 -0.14 0.00 5 6 0.00 0.00 -0.04 0.00 0.00 0.03 0.08 -0.12 0.00 6 6 0.00 0.00 0.11 0.00 0.00 0.13 0.10 -0.02 0.00 7 6 0.00 0.00 0.12 0.00 0.00 -0.02 0.02 0.05 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.13 -0.11 0.00 0.00 9 1 0.00 0.00 0.02 0.00 0.00 -0.19 -0.19 0.07 0.00 10 1 0.00 0.00 0.24 0.00 0.00 -0.02 0.04 0.15 0.00 11 1 0.00 0.00 0.21 0.00 0.00 0.27 0.17 0.01 0.00 12 1 0.00 0.00 -0.06 0.00 0.00 0.07 0.15 -0.18 0.00 13 1 0.00 0.00 -0.27 0.00 0.00 -0.16 -0.08 -0.21 0.00 14 1 0.00 0.00 0.39 0.00 0.00 0.48 0.38 0.30 0.00 15 1 -0.29 0.10 0.39 0.20 0.40 -0.29 -0.03 0.44 0.00 16 1 0.29 -0.10 0.39 -0.20 -0.40 -0.29 -0.03 0.44 0.00 4 5 6 A" A" A' Frequencies -- 280.2033 425.2872 448.2262 Red. masses -- 1.6113 3.1183 4.6790 Frc consts -- 0.0745 0.3323 0.5539 IR Inten -- 0.6488 0.0049 0.8787 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.25 -0.20 0.00 2 8 0.00 0.00 0.13 0.00 0.00 0.00 0.20 -0.09 0.00 3 6 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.11 -0.11 0.00 4 6 0.00 0.00 -0.10 0.00 0.00 0.23 -0.21 -0.03 0.00 5 6 0.00 0.00 -0.03 0.00 0.00 -0.21 -0.06 0.02 0.00 6 6 0.00 0.00 0.09 0.00 0.00 -0.01 -0.02 0.19 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.22 -0.01 0.19 0.00 8 6 0.00 0.00 -0.10 0.00 0.00 -0.22 -0.12 0.09 0.00 9 1 0.00 0.00 -0.14 0.00 0.00 -0.42 -0.31 0.24 0.00 10 1 0.00 0.00 0.03 0.00 0.00 0.46 -0.01 0.21 0.00 11 1 0.00 0.00 0.22 0.00 0.00 -0.03 0.04 0.22 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.45 0.06 -0.09 0.00 13 1 0.00 0.00 -0.10 0.00 0.00 0.44 -0.21 -0.06 0.00 14 1 0.00 0.00 -0.57 0.00 0.00 0.08 0.09 -0.21 0.00 15 1 -0.05 -0.46 0.24 0.02 0.05 -0.04 0.29 -0.28 0.00 16 1 0.05 0.46 0.24 -0.02 -0.05 -0.04 0.29 -0.28 0.00 7 8 9 A" A' A' Frequencies -- 522.1473 560.9327 629.7944 Red. masses -- 2.8799 5.0374 6.4193 Frc consts -- 0.4626 0.9339 1.5002 IR Inten -- 4.1442 5.8749 0.3674 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.03 -0.05 0.00 -0.05 0.00 0.00 2 8 0.00 0.00 -0.09 0.14 0.32 0.00 -0.03 -0.03 0.00 3 6 0.00 0.00 0.29 -0.14 0.16 0.00 -0.12 -0.05 0.00 4 6 0.00 0.00 0.02 0.00 -0.04 0.00 -0.26 0.17 0.00 5 6 0.00 0.00 -0.14 0.14 -0.07 0.00 0.14 0.33 0.00 6 6 0.00 0.00 0.19 0.11 -0.20 0.00 0.12 0.05 0.00 7 6 0.00 0.00 -0.13 -0.10 -0.05 0.00 0.32 -0.17 0.00 8 6 0.00 0.00 0.01 -0.23 -0.08 0.00 -0.09 -0.29 0.00 9 1 0.00 0.00 -0.38 -0.16 -0.14 0.00 -0.21 -0.18 0.00 10 1 0.00 0.00 -0.50 -0.05 0.19 0.00 0.35 -0.04 0.00 11 1 0.00 0.00 0.20 0.15 -0.19 0.00 -0.30 -0.09 0.00 12 1 0.00 0.00 -0.51 0.08 -0.02 0.00 0.25 0.23 0.00 13 1 0.00 0.00 -0.36 -0.05 -0.33 0.00 -0.28 0.01 0.00 14 1 0.00 0.00 0.03 -0.42 -0.06 0.00 -0.01 0.00 0.00 15 1 -0.05 0.03 0.00 0.20 -0.28 0.01 -0.06 0.02 0.00 16 1 0.05 -0.03 0.00 0.20 -0.28 -0.01 -0.06 0.02 0.00 10 11 12 A" A" A' Frequencies -- 703.1479 767.8466 803.2264 Red. masses -- 2.3474 1.5905 5.1996 Frc consts -- 0.6838 0.5525 1.9765 IR Inten -- 10.8118 56.3805 14.3019 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 -0.13 0.07 0.00 2 8 0.00 0.00 -0.01 0.00 0.00 0.03 0.08 0.24 0.00 3 6 0.00 0.00 0.15 0.00 0.00 -0.17 0.02 -0.06 0.00 4 6 0.00 0.00 -0.10 0.00 0.00 0.07 -0.17 -0.15 0.00 5 6 0.00 0.00 0.17 0.00 0.00 0.03 -0.18 -0.22 0.00 6 6 0.00 0.00 -0.13 0.00 0.00 0.10 -0.05 0.18 0.00 7 6 0.00 0.00 0.17 0.00 0.00 0.02 0.26 -0.04 0.00 8 6 0.00 0.00 -0.11 0.00 0.00 0.06 0.18 -0.03 0.00 9 1 0.00 0.00 -0.52 0.00 0.00 -0.10 0.09 0.06 0.00 10 1 0.00 0.00 -0.05 0.00 0.00 -0.45 0.20 -0.34 0.00 11 1 0.00 0.00 -0.52 0.00 0.00 -0.66 -0.03 0.18 0.00 12 1 0.00 0.00 -0.06 0.00 0.00 -0.52 0.07 -0.45 0.00 13 1 0.00 0.00 -0.57 0.00 0.00 -0.19 -0.16 -0.07 0.00 14 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.43 0.06 0.00 15 1 -0.02 -0.01 0.01 0.01 -0.01 0.01 -0.02 -0.08 0.01 16 1 0.02 0.01 0.01 -0.01 0.01 0.01 -0.02 -0.08 -0.01 13 14 15 A" A" A" Frequencies -- 831.5329 893.0135 956.0923 Red. masses -- 1.2472 1.4565 1.3199 Frc consts -- 0.5081 0.6843 0.7109 IR Inten -- 0.0050 7.6312 0.0385 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 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.01 4 6 0.00 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 0.06 5 6 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.11 6 6 0.00 0.00 0.01 0.00 0.00 0.09 0.00 0.00 0.03 7 6 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 0.08 8 6 0.00 0.00 0.08 0.00 0.00 -0.10 0.00 0.00 -0.08 9 1 0.00 0.00 -0.52 0.00 0.00 0.57 0.00 0.00 0.42 10 1 0.00 0.00 -0.42 0.00 0.00 0.12 0.00 0.00 -0.47 11 1 0.00 0.00 -0.11 0.00 0.00 -0.56 0.00 0.00 -0.18 12 1 0.00 0.00 0.34 0.00 0.00 -0.17 0.00 0.00 0.65 13 1 0.00 0.00 0.63 0.00 0.00 0.53 0.00 0.00 -0.34 14 1 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 -0.01 15 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 17 18 A" A' A' Frequencies -- 982.3554 1013.2746 1051.6433 Red. masses -- 1.2256 5.7457 2.5268 Frc consts -- 0.6969 3.4758 1.6465 IR Inten -- 0.3161 0.6666 2.3764 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.08 -0.03 0.00 2 8 0.00 0.00 0.00 0.03 0.00 0.00 -0.07 0.01 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.04 0.00 4 6 0.00 0.00 0.02 0.39 -0.04 0.00 0.03 0.07 0.00 5 6 0.00 0.00 -0.06 -0.07 -0.05 0.00 -0.16 -0.09 0.00 6 6 0.00 0.00 0.08 -0.10 0.32 0.00 0.03 -0.17 0.00 7 6 0.00 0.00 -0.09 0.08 0.00 0.00 0.21 0.02 0.00 8 6 0.00 0.00 0.04 -0.29 -0.26 0.00 -0.05 0.06 0.00 9 1 0.00 0.00 -0.34 -0.43 -0.16 0.00 -0.37 0.34 0.00 10 1 0.00 0.00 0.61 0.08 0.09 0.00 0.29 0.33 0.00 11 1 0.00 0.00 -0.51 -0.09 0.33 0.00 -0.03 -0.20 0.00 12 1 0.00 0.00 0.44 -0.11 0.01 0.00 -0.46 0.16 0.00 13 1 0.00 0.00 -0.19 0.43 0.14 0.00 0.08 0.35 0.00 14 1 0.00 0.00 -0.01 0.02 0.00 0.00 0.08 -0.03 0.00 15 1 0.00 0.00 0.00 -0.04 0.03 0.00 0.05 -0.01 0.00 16 1 0.00 0.00 0.00 -0.04 0.03 0.00 0.05 -0.01 0.00 19 20 21 A' A' A" Frequencies -- 1083.0328 1113.7858 1185.3891 Red. masses -- 4.1461 1.5355 1.2708 Frc consts -- 2.8653 1.1223 1.0521 IR Inten -- 49.7057 8.8962 0.7312 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.07 0.00 -0.02 0.03 0.00 0.00 0.00 -0.14 2 8 -0.29 0.06 0.00 0.03 0.00 0.00 0.00 0.00 0.06 3 6 -0.08 0.16 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 4 6 0.02 -0.06 0.00 0.07 -0.09 0.00 0.00 0.00 0.00 5 6 0.03 -0.03 0.00 0.06 0.08 0.00 0.00 0.00 0.00 6 6 -0.05 0.10 0.00 -0.09 -0.02 0.00 0.00 0.00 0.00 7 6 0.04 -0.08 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 8 6 0.04 0.00 0.00 0.01 0.10 0.00 0.00 0.00 0.00 9 1 0.30 -0.21 0.00 -0.36 0.42 0.00 0.00 0.00 0.01 10 1 -0.02 -0.42 0.00 -0.01 -0.29 0.00 0.00 0.00 0.00 11 1 -0.19 0.06 0.00 -0.52 -0.17 0.00 0.00 0.00 0.00 12 1 0.20 -0.17 0.00 -0.08 0.21 0.00 0.00 0.00 0.00 13 1 -0.05 -0.40 0.00 0.01 -0.44 0.00 0.00 0.00 0.02 14 1 0.19 -0.06 0.00 -0.12 0.03 0.00 0.00 0.00 0.27 15 1 0.25 -0.08 0.02 0.02 -0.05 0.01 -0.64 0.12 0.18 16 1 0.25 -0.08 -0.02 0.02 -0.05 -0.01 0.64 -0.12 0.18 22 23 24 A' A' A' Frequencies -- 1189.2011 1207.4718 1218.3605 Red. masses -- 1.1015 1.1430 1.3955 Frc consts -- 0.9178 0.9818 1.2205 IR Inten -- 2.4294 11.6330 6.7921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.03 0.00 -0.06 -0.13 0.00 2 8 0.01 -0.01 0.00 0.01 -0.02 0.00 0.05 0.04 0.00 3 6 0.00 0.01 0.00 -0.02 0.01 0.00 0.00 0.08 0.00 4 6 0.01 -0.01 0.00 0.00 -0.06 0.00 -0.02 -0.02 0.00 5 6 0.02 -0.02 0.00 -0.05 0.04 0.00 -0.02 -0.01 0.00 6 6 -0.06 -0.02 0.00 0.01 0.01 0.00 0.00 0.01 0.00 7 6 0.02 0.06 0.00 0.02 0.03 0.00 0.02 -0.01 0.00 8 6 0.01 -0.01 0.00 0.03 -0.03 0.00 -0.01 0.02 0.00 9 1 0.26 -0.22 0.00 0.31 -0.27 0.00 0.03 -0.01 0.00 10 1 0.12 0.58 0.00 0.07 0.27 0.00 0.02 -0.02 0.00 11 1 -0.62 -0.20 0.00 0.17 0.06 0.00 -0.06 -0.02 0.00 12 1 0.23 -0.21 0.00 -0.49 0.43 0.00 -0.03 -0.01 0.00 13 1 0.01 0.02 0.00 -0.08 -0.51 0.00 -0.07 -0.29 0.00 14 1 -0.02 0.01 0.00 -0.09 0.03 0.00 0.72 -0.11 0.00 15 1 0.01 -0.01 0.00 0.04 -0.06 0.01 -0.24 0.33 -0.08 16 1 0.01 -0.01 0.00 0.04 -0.06 -0.01 -0.24 0.33 0.08 25 26 27 A' A' A' Frequencies -- 1296.5578 1351.1218 1374.2816 Red. masses -- 4.4178 1.9020 2.7241 Frc consts -- 4.3756 2.0457 3.0312 IR Inten -- 222.1156 18.6579 19.0855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.09 0.00 -0.01 0.04 0.00 -0.02 0.02 0.00 2 8 0.13 -0.23 0.00 -0.01 -0.06 0.00 0.04 -0.05 0.00 3 6 -0.20 0.29 0.00 0.18 0.11 0.00 0.06 0.08 0.00 4 6 0.04 0.16 0.00 -0.03 -0.01 0.00 -0.03 -0.17 0.00 5 6 0.01 -0.14 0.00 -0.10 0.05 0.00 -0.09 0.06 0.00 6 6 -0.06 -0.02 0.00 0.03 0.01 0.00 0.20 0.05 0.00 7 6 0.11 0.03 0.00 -0.03 -0.11 0.00 0.01 -0.10 0.00 8 6 0.00 0.03 0.00 -0.04 0.00 0.00 -0.16 0.16 0.00 9 1 0.20 -0.12 0.00 -0.35 0.27 0.00 0.39 -0.31 0.00 10 1 0.01 -0.55 0.00 0.07 0.41 0.00 -0.03 -0.33 0.00 11 1 0.07 0.02 0.00 0.15 0.05 0.00 -0.42 -0.16 0.00 12 1 0.15 -0.28 0.00 0.32 -0.34 0.00 -0.11 0.08 0.00 13 1 -0.05 -0.23 0.00 -0.13 -0.50 0.00 0.09 0.48 0.00 14 1 -0.06 0.07 0.00 -0.07 0.04 0.00 -0.10 0.02 0.00 15 1 0.17 -0.26 0.01 0.07 -0.11 0.03 0.03 -0.04 0.00 16 1 0.17 -0.26 -0.01 0.07 -0.11 -0.03 0.03 -0.04 0.00 28 29 30 A' A' A" Frequencies -- 1497.8963 1506.1945 1521.2140 Red. masses -- 1.2882 1.9945 1.0480 Frc consts -- 1.7029 2.6659 1.4289 IR Inten -- 13.5093 6.2217 5.1405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.04 0.00 0.06 0.00 0.00 0.00 0.00 -0.06 2 8 -0.03 0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 3 6 0.04 0.01 0.00 0.13 0.03 0.00 0.00 0.00 0.00 4 6 -0.04 -0.02 0.00 -0.06 0.10 0.00 0.00 0.00 0.00 5 6 0.04 -0.04 0.00 0.02 -0.13 0.00 0.00 0.00 0.00 6 6 0.04 0.03 0.00 0.11 0.04 0.00 0.00 0.00 0.00 7 6 -0.04 0.02 0.00 -0.04 0.12 0.00 0.00 0.00 0.00 8 6 0.03 -0.06 0.00 -0.02 -0.09 0.00 0.00 0.00 0.00 9 1 -0.15 0.10 0.00 -0.17 0.01 0.00 0.00 0.00 0.00 10 1 -0.05 0.01 0.00 -0.14 -0.32 0.00 0.00 0.00 0.00 11 1 -0.19 -0.04 0.00 -0.52 -0.17 0.00 0.00 0.00 0.00 12 1 -0.18 0.16 0.00 -0.28 0.13 0.00 0.00 0.00 0.00 13 1 -0.02 0.13 0.00 -0.14 -0.27 0.00 0.00 0.00 -0.03 14 1 0.58 0.05 0.00 -0.26 0.00 0.00 0.00 0.00 0.72 15 1 0.38 -0.30 -0.11 -0.27 0.05 0.15 0.16 -0.45 0.07 16 1 0.38 -0.30 0.11 -0.27 0.05 -0.15 -0.16 0.45 0.07 31 32 33 A' A' A' Frequencies -- 1535.0121 1551.8283 1645.3271 Red. masses -- 1.0918 2.1087 5.8684 Frc consts -- 1.5157 2.9919 9.3600 IR Inten -- 45.2055 59.8834 17.6791 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 -0.04 0.00 0.00 0.01 0.01 0.00 2 8 0.00 0.02 0.00 -0.03 0.04 0.00 -0.02 -0.03 0.00 3 6 0.00 -0.03 0.00 0.07 -0.14 0.00 0.29 0.17 0.00 4 6 0.02 0.00 0.00 0.05 0.08 0.00 -0.16 -0.22 0.00 5 6 -0.02 0.02 0.00 -0.11 0.06 0.00 0.19 0.04 0.00 6 6 -0.01 -0.02 0.00 0.03 -0.09 0.00 -0.32 -0.13 0.00 7 6 0.02 0.01 0.00 0.06 0.14 0.00 0.16 0.21 0.00 8 6 -0.02 0.02 0.00 -0.10 0.01 0.00 -0.16 -0.05 0.00 9 1 0.07 -0.06 0.00 0.22 -0.28 0.00 -0.02 -0.19 0.00 10 1 0.01 -0.04 0.00 -0.05 -0.44 0.00 0.07 -0.30 0.00 11 1 0.07 0.00 0.00 0.03 -0.11 0.00 0.42 0.11 0.00 12 1 0.07 -0.06 0.00 0.27 -0.29 0.00 0.00 0.23 0.00 13 1 0.01 -0.02 0.00 -0.03 -0.41 0.00 -0.05 0.41 0.00 14 1 0.37 0.04 0.00 0.13 0.01 0.00 -0.09 0.01 0.00 15 1 -0.34 -0.40 0.37 0.28 0.01 -0.18 -0.02 0.01 0.02 16 1 -0.34 -0.40 -0.37 0.28 0.01 0.18 -0.02 0.01 -0.02 34 35 36 A' A' A" Frequencies -- 1666.4507 3023.7522 3081.4654 Red. masses -- 5.5660 1.0349 1.1066 Frc consts -- 9.1071 5.5750 6.1910 IR Inten -- 68.8638 52.3639 46.3155 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.05 -0.01 0.00 0.00 0.00 0.09 2 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.14 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.06 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.21 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.13 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.06 0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.21 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.35 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.07 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.29 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.16 0.27 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 14 1 -0.07 -0.02 0.00 0.00 -0.29 0.00 0.00 0.00 0.02 15 1 -0.11 0.04 0.06 0.30 0.23 0.56 -0.32 -0.26 -0.57 16 1 -0.11 0.04 -0.06 0.30 0.23 -0.56 0.32 0.26 -0.57 37 38 39 A' A' A' Frequencies -- 3155.8815 3182.9678 3190.6429 Red. masses -- 1.0995 1.0851 1.0893 Frc consts -- 6.4519 6.4771 6.5339 IR Inten -- 27.1238 1.9154 16.2333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.04 -0.04 0.00 6 6 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.04 0.01 0.00 -0.06 0.01 0.00 8 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 9 1 0.00 0.00 0.00 -0.10 -0.12 0.00 -0.16 -0.18 0.00 10 1 0.00 0.00 0.00 0.50 -0.10 0.00 0.70 -0.14 0.00 11 1 0.00 0.00 0.00 -0.16 0.49 0.00 -0.02 0.04 0.00 12 1 0.01 0.01 0.00 -0.43 -0.48 0.00 0.42 0.47 0.00 13 1 -0.03 0.01 0.00 0.14 -0.02 0.00 -0.14 0.02 0.00 14 1 -0.01 0.96 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 15 1 0.08 0.05 0.16 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.08 0.05 -0.16 0.00 0.00 0.00 0.00 0.00 0.01 40 41 42 A' A' A' Frequencies -- 3207.4159 3216.1503 3225.3615 Red. masses -- 1.0931 1.0952 1.0921 Frc consts -- 6.6254 6.6742 6.6940 IR Inten -- 30.4889 11.6877 8.7459 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.08 -0.02 0.00 5 6 -0.02 -0.02 0.00 0.01 0.01 0.00 0.02 0.02 0.00 6 6 0.02 -0.07 0.00 -0.01 0.03 0.00 -0.01 0.01 0.00 7 6 0.02 0.00 0.00 -0.04 0.01 0.00 -0.01 0.00 0.00 8 6 -0.03 -0.03 0.00 -0.05 -0.06 0.00 0.00 0.00 0.00 9 1 0.31 0.35 0.00 0.54 0.63 0.00 0.02 0.03 0.00 10 1 -0.20 0.03 0.00 0.41 -0.08 0.00 0.07 -0.01 0.00 11 1 -0.25 0.74 0.00 0.10 -0.30 0.00 0.04 -0.12 0.00 12 1 0.21 0.23 0.00 -0.07 -0.07 0.00 -0.17 -0.19 0.00 13 1 -0.19 0.03 0.00 0.13 -0.03 0.00 -0.93 0.18 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 358.387851156.770801503.64164 X -0.49343 0.86979 0.00000 Y 0.86979 0.49343 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24168 0.07488 0.05760 Rotational constants (GHZ): 5.03572 1.56015 1.20025 Zero-point vibrational energy 350878.7 (Joules/Mol) 83.86201 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 134.28 307.65 373.63 403.15 611.89 (Kelvin) 644.90 751.25 807.06 906.13 1011.67 1104.76 1155.66 1196.39 1284.85 1375.60 1413.39 1457.87 1513.08 1558.24 1602.49 1705.51 1710.99 1737.28 1752.95 1865.46 1943.96 1977.28 2155.14 2167.08 2188.68 2208.54 2232.73 2367.26 2397.65 4350.50 4433.54 4540.60 4579.57 4590.62 4614.75 4627.32 4640.57 Zero-point correction= 0.133643 (Hartree/Particle) Thermal correction to Energy= 0.140491 Thermal correction to Enthalpy= 0.141435 Thermal correction to Gibbs Free Energy= 0.102595 Sum of electronic and zero-point Energies= -346.637674 Sum of electronic and thermal Energies= -346.630826 Sum of electronic and thermal Enthalpies= -346.629881 Sum of electronic and thermal Free Energies= -346.668721 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.159 26.261 81.745 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.949 Rotational 0.889 2.981 27.924 Vibrational 86.382 20.299 13.872 Vibration 1 0.602 1.954 3.589 Vibration 2 0.644 1.820 2.011 Vibration 3 0.668 1.746 1.664 Vibration 4 0.680 1.710 1.532 Vibration 5 0.787 1.415 0.874 Vibration 6 0.807 1.365 0.801 Vibration 7 0.877 1.201 0.605 Vibration 8 0.917 1.116 0.522 Q Log10(Q) Ln(Q) Total Bot 0.644944D-47 -47.190478 -108.660092 Total V=0 0.190867D+15 14.280730 32.882596 Vib (Bot) 0.516851D-60 -60.286635 -138.815107 Vib (Bot) 1 0.220168D+01 0.342754 0.789221 Vib (Bot) 2 0.927427D+00 -0.032720 -0.075341 Vib (Bot) 3 0.748062D+00 -0.126062 -0.290269 Vib (Bot) 4 0.686077D+00 -0.163627 -0.376765 Vib (Bot) 5 0.411199D+00 -0.385948 -0.888679 Vib (Bot) 6 0.383141D+00 -0.416641 -0.959352 Vib (Bot) 7 0.308526D+00 -0.510709 -1.175950 Vib (Bot) 8 0.276827D+00 -0.557792 -1.284363 Vib (V=0) 0.152958D+02 1.184573 2.727581 Vib (V=0) 1 0.275774D+01 0.440553 1.014412 Vib (V=0) 2 0.155362D+01 0.191346 0.440589 Vib (V=0) 3 0.139978D+01 0.146059 0.336312 Vib (V=0) 4 0.134894D+01 0.129993 0.299320 Vib (V=0) 5 0.114737D+01 0.059702 0.137470 Vib (V=0) 6 0.112992D+01 0.053047 0.122145 Vib (V=0) 7 0.108753D+01 0.036440 0.083906 Vib (V=0) 8 0.107152D+01 0.030000 0.069077 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441507D+08 7.644938 17.603120 Rotational 0.282630D+06 5.451219 12.551895 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002243 0.000000000 -0.000003090 2 8 -0.000032979 0.000000000 -0.000015969 3 6 0.000104382 0.000000000 -0.000031346 4 6 -0.000064404 0.000000000 -0.000008903 5 6 0.000019190 0.000000000 0.000047600 6 6 -0.000000363 0.000000000 -0.000050251 7 6 -0.000003929 0.000000000 0.000004686 8 6 -0.000018679 0.000000000 0.000024031 9 1 0.000009955 0.000000000 -0.000005035 10 1 0.000025472 0.000000000 0.000000176 11 1 -0.000009134 0.000000000 0.000017227 12 1 -0.000014856 0.000000000 -0.000010933 13 1 0.000006460 0.000000000 0.000006369 14 1 -0.000008540 0.000000000 0.000010286 15 1 -0.000005166 -0.000000198 0.000007577 16 1 -0.000005166 0.000000198 0.000007577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104382 RMS 0.000023053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048588 RMS 0.000013003 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 --- 0.00407 0.01416 0.01696 0.01751 0.01886 Eigenvalues --- 0.02217 0.02311 0.02536 0.02801 0.02869 Eigenvalues --- 0.03213 0.09068 0.09151 0.10888 0.11335 Eigenvalues --- 0.11725 0.12466 0.12814 0.13540 0.18087 Eigenvalues --- 0.18770 0.19064 0.19283 0.19809 0.22137 Eigenvalues --- 0.27970 0.32884 0.32888 0.33557 0.34798 Eigenvalues --- 0.35745 0.35846 0.36185 0.36452 0.36769 Eigenvalues --- 0.38028 0.39964 0.41996 0.46625 0.47697 Eigenvalues --- 0.50356 0.53972 Angle between quadratic step and forces= 30.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013161 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.32D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67890 -0.00001 0.00000 -0.00003 -0.00003 2.67887 R2 2.06297 0.00000 0.00000 0.00001 0.00001 2.06298 R3 2.07558 0.00000 0.00000 -0.00001 -0.00001 2.07557 R4 2.07558 0.00000 0.00000 -0.00001 -0.00001 2.07557 R5 2.58311 0.00004 0.00000 0.00011 0.00011 2.58322 R6 2.64540 -0.00005 0.00000 -0.00017 -0.00017 2.64523 R7 2.65134 0.00002 0.00000 0.00008 0.00008 2.65143 R8 2.64349 0.00002 0.00000 0.00009 0.00009 2.64358 R9 2.04867 -0.00001 0.00000 -0.00002 -0.00002 2.04865 R10 2.63183 -0.00002 0.00000 -0.00011 -0.00011 2.63173 R11 2.05431 -0.00001 0.00000 -0.00002 -0.00002 2.05429 R12 2.64475 -0.00002 0.00000 0.00002 0.00002 2.64477 R13 2.05243 0.00000 0.00000 0.00001 0.00001 2.05244 R14 2.62682 0.00000 0.00000 -0.00004 -0.00004 2.62678 R15 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R16 2.05168 -0.00001 0.00000 -0.00003 -0.00003 2.05165 A1 1.84929 -0.00001 0.00000 -0.00005 -0.00005 1.84924 A2 1.94855 0.00000 0.00000 -0.00002 -0.00002 1.94853 A3 1.94855 0.00000 0.00000 -0.00002 -0.00002 1.94853 A4 1.90653 0.00001 0.00000 0.00002 0.00002 1.90655 A5 1.90653 0.00001 0.00000 0.00002 0.00002 1.90655 A6 1.90320 0.00001 0.00000 0.00004 0.00004 1.90323 A7 2.06290 0.00003 0.00000 0.00004 0.00004 2.06294 A8 2.17457 0.00002 0.00000 0.00007 0.00007 2.17464 A9 2.01718 -0.00003 0.00000 -0.00017 -0.00017 2.01701 A10 2.09144 0.00001 0.00000 0.00010 0.00010 2.09154 A11 2.08465 -0.00001 0.00000 -0.00006 -0.00006 2.08459 A12 2.11185 0.00002 0.00000 0.00012 0.00012 2.11197 A13 2.08669 0.00000 0.00000 -0.00006 -0.00006 2.08663 A14 2.11129 0.00001 0.00000 0.00000 0.00000 2.11129 A15 2.07655 -0.00002 0.00000 -0.00013 -0.00013 2.07643 A16 2.09534 0.00001 0.00000 0.00012 0.00012 2.09547 A17 2.07999 0.00001 0.00000 0.00005 0.00005 2.08004 A18 2.10156 0.00002 0.00000 0.00020 0.00020 2.10175 A19 2.10164 -0.00003 0.00000 -0.00025 -0.00025 2.10140 A20 2.10428 -0.00001 0.00000 -0.00003 -0.00003 2.10425 A21 2.09609 -0.00002 0.00000 -0.00018 -0.00018 2.09591 A22 2.08281 0.00002 0.00000 0.00021 0.00021 2.08302 A23 2.09472 -0.00001 0.00000 -0.00006 -0.00006 2.09467 A24 2.06722 0.00000 0.00000 -0.00004 -0.00004 2.06718 A25 2.12124 0.00001 0.00000 0.00010 0.00010 2.12134 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06774 0.00000 0.00000 -0.00001 -0.00001 -1.06775 D3 1.06774 0.00000 0.00000 0.00001 0.00001 1.06775 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000460 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-2.847073D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4176 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0984 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0984 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3669 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3999 -DE/DX = 0.0 ! ! R7 R(3,8) 1.403 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3989 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0841 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3927 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3995 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3901 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,14) 105.9563 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.6435 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.6435 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.2359 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.2359 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.045 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1956 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.5935 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.5757 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.8308 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.4416 -DE/DX = 0.0 ! ! A12 A(3,4,13) 121.0001 -DE/DX = 0.0 ! ! A13 A(5,4,13) 119.5583 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.9679 -DE/DX = 0.0 ! ! A15 A(4,5,12) 118.9778 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0543 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1745 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4104 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4152 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5665 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0971 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3365 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.0188 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.4429 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5382 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) -61.1769 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 61.1769 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 4 minutes 31.9 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 14 18:42:31 2013.