Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324319/Gau-2291.inp" -scrdir="/scratch/webmo-13362/324319/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2292. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.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, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 27-Jan-2019 ****************************************** -------------------------------------------- #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=15,26=3/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- 1-Phenylethanone ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54 B2 1.54 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 1.275 B14 1.09 B15 1.09 B16 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 120. A13 109.47122 A14 109.47122 A15 109.47122 D1 180. D2 -180. D3 0. D4 0. D5 0. D6 -180. D7 180. D8 -180. D9 180. D10 180. D11 180. D12 180. D13 -60. D14 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,15) 1.09 estimate D2E/DX2 ! ! R3 R(1,16) 1.09 estimate D2E/DX2 ! ! R4 R(1,17) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,14) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.4245 estimate D2E/DX2 ! ! R8 R(3,8) 1.4245 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,13) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(5,12) 1.09 estimate D2E/DX2 ! ! R13 R(6,7) 1.4245 estimate D2E/DX2 ! ! R14 R(6,11) 1.09 estimate D2E/DX2 ! ! R15 R(7,8) 1.4245 estimate D2E/DX2 ! ! R16 R(7,10) 1.09 estimate D2E/DX2 ! ! R17 R(8,9) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(15,1,16) 109.4712 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,14) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,13) 120.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,12) 120.0 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.0 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A26 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A27 A(7,8,9) 120.0 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 120.0 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(17,1,2,14) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(14,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(14,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D16 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D17 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D18 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D21 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D25 D(12,5,6,7) -180.0 estimate D2E/DX2 ! ! D26 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D29 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D30 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,9) -180.0 estimate D2E/DX2 ! ! D33 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D34 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= 88 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.333679 0.000000 2.310000 4 6 0 1.333679 0.000000 3.734500 5 6 0 2.567332 0.000000 4.446750 6 6 0 3.800985 0.000000 3.734500 7 6 0 3.800985 0.000000 2.310000 8 6 0 2.567332 0.000000 1.597750 9 1 0 2.567332 0.000000 0.507750 10 1 0 4.744953 0.000000 1.765000 11 1 0 4.744953 0.000000 4.279500 12 1 0 2.567332 0.000000 5.536750 13 1 0 0.389711 0.000000 4.279500 14 8 0 -1.104182 0.000000 2.177500 15 1 0 -1.027662 0.000000 -0.363333 16 1 0 0.513831 0.889981 -0.363333 17 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 C 3.965500 2.567982 1.424500 0.000000 5 C 5.134665 3.878194 2.467306 1.424500 0.000000 6 C 5.328600 4.389000 2.849000 2.467306 1.424500 7 C 4.447875 3.878194 2.467306 2.849000 2.467306 8 C 3.023905 2.567982 1.424500 2.467306 2.849000 9 H 2.617060 2.767081 2.184034 3.454536 3.939000 10 H 5.062589 4.750285 3.454536 3.939000 3.454536 11 H 6.389734 5.479000 3.939000 3.454536 2.184034 12 H 6.103015 4.750285 3.454536 2.184034 1.090000 13 H 4.297208 2.767081 2.184034 1.090000 2.184034 14 O 2.441460 1.275000 2.441460 2.892649 4.316192 15 H 1.090000 2.163046 3.566881 4.729500 6.005072 16 H 1.090000 2.163046 2.934438 4.272757 5.305265 17 H 1.090000 2.163046 2.934438 4.272757 5.305265 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 O 5.146350 4.906957 3.717006 4.033371 5.863663 15 H 6.333094 5.519289 4.095098 3.699023 6.152470 16 H 5.328198 4.329453 2.975699 2.401608 4.819156 17 H 5.328198 4.329453 2.975699 2.401608 4.819156 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 14 O 6.215367 4.976402 2.578783 0.000000 15 H 7.408035 6.909050 4.854364 2.541985 0.000000 16 H 6.344317 6.310303 4.728993 3.140998 1.779963 17 H 6.344317 6.310303 4.728993 3.140998 1.779963 16 17 16 H 0.000000 17 H 1.779963 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 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 1.269404 2.511937 0.000000 2 6 0 -0.064275 1.741937 0.000000 3 6 0 -0.064275 0.201937 0.000000 4 6 0 -1.297929 -0.510313 0.000000 5 6 0 -1.297929 -1.934813 0.000000 6 6 0 -0.064275 -2.647063 0.000000 7 6 0 1.169378 -1.934813 0.000000 8 6 0 1.169378 -0.510313 0.000000 9 1 0 2.113346 0.034687 0.000000 10 1 0 2.113346 -2.479813 0.000000 11 1 0 -0.064275 -3.737063 0.000000 12 1 0 -2.241896 -2.479813 0.000000 13 1 0 -2.241896 0.034687 0.000000 14 8 0 -1.168458 2.379437 0.000000 15 1 0 1.070229 3.583585 0.000000 16 1 0 1.840975 2.248614 0.889981 17 1 0 1.840975 2.248614 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5409290 1.1618889 0.8796923 Standard basis: 6-31G(d) (6D, 7F) There are 113 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 113 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.8210805381 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 8.09D-04 NBF= 113 38 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 113 38 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -384.886201167 A.U. after 16 cycles NFock= 16 Conv=0.30D-08 -V/T= 2.0114 ********************************************************************** 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") (A") (A") (A') Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13511 -10.28473 -10.21363 -10.21224 -10.21160 Alpha occ. eigenvalues -- -10.20929 -10.20759 -10.20680 -10.19440 -1.00349 Alpha occ. eigenvalues -- -0.85093 -0.76811 -0.74776 -0.72998 -0.62526 Alpha occ. eigenvalues -- -0.60974 -0.55021 -0.51021 -0.46451 -0.45455 Alpha occ. eigenvalues -- -0.44695 -0.44214 -0.42839 -0.40607 -0.39226 Alpha occ. eigenvalues -- -0.37272 -0.36018 -0.35152 -0.33956 -0.25853 Alpha occ. eigenvalues -- -0.25509 -0.24551 Alpha virt. eigenvalues -- -0.06032 -0.01646 0.02932 0.08374 0.11070 Alpha virt. eigenvalues -- 0.13957 0.14758 0.14873 0.15432 0.17084 Alpha virt. eigenvalues -- 0.17717 0.18688 0.20111 0.25226 0.27548 Alpha virt. eigenvalues -- 0.28629 0.29940 0.34019 0.34495 0.47484 Alpha virt. eigenvalues -- 0.50093 0.50245 0.51160 0.54134 0.54374 Alpha virt. eigenvalues -- 0.55224 0.57517 0.58521 0.58661 0.59864 Alpha virt. eigenvalues -- 0.59988 0.60705 0.64469 0.64787 0.66086 Alpha virt. eigenvalues -- 0.66230 0.72093 0.74193 0.76615 0.81176 Alpha virt. eigenvalues -- 0.82507 0.82844 0.84777 0.85356 0.87564 Alpha virt. eigenvalues -- 0.89691 0.90137 0.92015 0.92943 0.95669 Alpha virt. eigenvalues -- 0.97957 1.02024 1.02171 1.04794 1.07588 Alpha virt. eigenvalues -- 1.11686 1.14222 1.16224 1.24553 1.25790 Alpha virt. eigenvalues -- 1.28812 1.32836 1.41384 1.41463 1.42701 Alpha virt. eigenvalues -- 1.43576 1.43938 1.46716 1.47604 1.49854 Alpha virt. eigenvalues -- 1.62693 1.65565 1.74978 1.76349 1.77411 Alpha virt. eigenvalues -- 1.80018 1.84493 1.85743 1.89525 1.92642 Alpha virt. eigenvalues -- 1.95898 1.95965 2.00651 2.02129 2.02318 Alpha virt. eigenvalues -- 2.09795 2.10404 2.11517 2.16298 2.23634 Alpha virt. eigenvalues -- 2.25159 2.25249 2.25888 2.26691 2.35919 Alpha virt. eigenvalues -- 2.38536 2.47189 2.52935 2.55661 2.57867 Alpha virt. eigenvalues -- 2.60488 2.60865 2.69451 2.70701 2.72182 Alpha virt. eigenvalues -- 2.82337 2.91308 2.93271 3.08098 3.32434 Alpha virt. eigenvalues -- 3.93928 4.03653 4.08593 4.10397 4.19363 Alpha virt. eigenvalues -- 4.30026 4.31703 4.46269 4.67081 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.346342 0.312525 -0.106806 0.007989 -0.000058 -0.000015 2 C 0.312525 4.611057 0.280814 -0.027738 0.005431 0.000040 3 C -0.106806 0.280814 4.980935 0.488342 -0.022711 -0.031499 4 C 0.007989 -0.027738 0.488342 5.019175 0.484581 -0.030468 5 C -0.000058 0.005431 -0.022711 0.484581 4.919864 0.525822 6 C -0.000015 0.000040 -0.031499 -0.030468 0.525822 4.870445 7 C -0.000065 0.003589 -0.016070 -0.034912 -0.027917 0.536872 8 C -0.007837 -0.035826 0.492487 -0.075047 -0.034236 -0.034275 9 H 0.007621 -0.011746 -0.037027 0.004965 0.000234 0.004071 10 H 0.000008 -0.000090 0.003187 0.000548 0.004078 -0.040785 11 H 0.000000 0.000005 0.000490 0.003911 -0.040720 0.359611 12 H 0.000001 -0.000099 0.003094 -0.038303 0.360694 -0.041269 13 H 0.000459 -0.006997 -0.038694 0.354484 -0.040882 0.003770 14 O -0.082087 0.530260 -0.076989 0.001496 0.000748 -0.000011 15 H 0.353586 -0.018847 0.004397 -0.000092 0.000001 0.000000 16 H 0.349936 -0.019285 0.002239 -0.000274 -0.000005 0.000002 17 H 0.349936 -0.019285 0.002239 -0.000274 -0.000005 0.000002 7 8 9 10 11 12 1 C -0.000065 -0.007837 0.007621 0.000008 0.000000 0.000001 2 C 0.003589 -0.035826 -0.011746 -0.000090 0.000005 -0.000099 3 C -0.016070 0.492487 -0.037027 0.003187 0.000490 0.003094 4 C -0.034912 -0.075047 0.004965 0.000548 0.003911 -0.038303 5 C -0.027917 -0.034236 0.000234 0.004078 -0.040720 0.360694 6 C 0.536872 -0.034275 0.004071 -0.040785 0.359611 -0.041269 7 C 4.880935 0.513229 -0.042105 0.358924 -0.040644 0.004050 8 C 0.513229 5.033163 0.352612 -0.038300 0.004204 0.000600 9 H -0.042105 0.352612 0.583422 -0.004358 -0.000143 0.000012 10 H 0.358924 -0.038300 -0.004358 0.582038 -0.004589 -0.000147 11 H -0.040644 0.004204 -0.000143 -0.004589 0.580865 -0.004495 12 H 0.004050 0.000600 0.000012 -0.000147 -0.004495 0.576961 13 H 0.000236 0.005035 -0.000130 0.000012 -0.000134 -0.003892 14 O -0.000049 0.003443 0.000059 0.000000 0.000000 0.000002 15 H 0.000000 0.000127 -0.000057 0.000000 0.000000 0.000000 16 H 0.000071 0.000089 0.001358 -0.000004 0.000000 0.000000 17 H 0.000071 0.000089 0.001358 -0.000004 0.000000 0.000000 13 14 15 16 17 1 C 0.000459 -0.082087 0.353586 0.349936 0.349936 2 C -0.006997 0.530260 -0.018847 -0.019285 -0.019285 3 C -0.038694 -0.076989 0.004397 0.002239 0.002239 4 C 0.354484 0.001496 -0.000092 -0.000274 -0.000274 5 C -0.040882 0.000748 0.000001 -0.000005 -0.000005 6 C 0.003770 -0.000011 0.000000 0.000002 0.000002 7 C 0.000236 -0.000049 0.000000 0.000071 0.000071 8 C 0.005035 0.003443 0.000127 0.000089 0.000089 9 H -0.000130 0.000059 -0.000057 0.001358 0.001358 10 H 0.000012 0.000000 0.000000 -0.000004 -0.000004 11 H -0.000134 0.000000 0.000000 0.000000 0.000000 12 H -0.003892 0.000002 0.000000 0.000000 0.000000 13 H 0.544936 0.013217 -0.000010 -0.000014 -0.000014 14 O 0.013217 8.073261 0.005692 0.001381 0.001381 15 H -0.000010 0.005692 0.511760 -0.021917 -0.021917 16 H -0.000014 0.001381 -0.021917 0.540446 -0.027683 17 H -0.000014 0.001381 -0.021917 -0.027683 0.540446 Mulliken charges: 1 1 C -0.531537 2 C 0.396191 3 C 0.071573 4 C -0.158383 5 C -0.134921 6 C -0.122315 7 C -0.136216 8 C -0.179557 9 H 0.139851 10 H 0.139480 11 H 0.141637 12 H 0.142790 13 H 0.168616 14 O -0.471805 15 H 0.187276 16 H 0.173660 17 H 0.173660 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003059 2 C 0.396191 3 C 0.071573 4 C 0.010233 5 C 0.007869 6 C 0.019322 7 C 0.003264 8 C -0.039706 14 O -0.471805 Electronic spatial extent (au): = 1281.7989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3516 Y= -2.1980 Z= 0.0000 Tot= 3.2189 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9817 YY= -51.3299 ZZ= -54.5437 XY= 6.8073 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6367 YY= 0.2886 ZZ= -2.9253 XY= 6.8073 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9941 YYY= -18.8417 ZZZ= 0.0000 XYY= 14.3783 XXY= -7.4712 XXZ= 0.0000 XZZ= -0.3728 YZZ= 9.4166 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -420.0046 YYYY= -1135.9213 ZZZZ= -60.8707 XXXY= -27.8787 XXXZ= 0.0000 YYYX= 5.4597 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -270.7600 XXZZ= -87.2809 YYZZ= -217.2910 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.3267 N-N= 3.928210805381D+02 E-N=-1.679107895966D+03 KE= 3.805440045302D+02 Symmetry A' KE= 3.685597162023D+02 Symmetry A" KE= 1.198428832786D+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 -0.001045097 0.000000000 0.018913105 2 6 -0.047027764 0.000000001 0.040113653 3 6 -0.004512180 0.000000000 -0.008417701 4 6 0.020987568 0.000000000 -0.002688911 5 6 -0.003012701 0.000000000 -0.024357346 6 6 -0.018987553 0.000000000 -0.012098723 7 6 -0.019450312 0.000000000 0.009870563 8 6 0.006837576 0.000000000 0.022995752 9 1 0.001187699 0.000000000 0.003911363 10 1 -0.002471207 0.000000000 0.001277277 11 1 -0.002222517 0.000000000 -0.001499059 12 1 -0.000364404 0.000000000 -0.002912264 13 1 0.001807484 0.000000000 -0.004541555 14 8 0.063434777 -0.000000001 -0.035085078 15 1 -0.000992067 0.000000000 0.001922853 16 1 0.002915349 0.001645995 -0.003701965 17 1 0.002915349 -0.001645995 -0.003701965 ------------------------------------------------------------------- Cartesian Forces: Max 0.063434777 RMS 0.015499895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072480092 RMS 0.011359713 Search for a local minimum. Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01295 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.07243 0.07243 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.23483 Eigenvalues --- 0.25000 0.25000 0.25000 0.28519 0.28519 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.38396 0.38584 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.74643 RFO step: Lambda=-1.92745586D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04980315 RMS(Int)= 0.00036812 Iteration 2 RMS(Cart)= 0.00059155 RMS(Int)= 0.00003987 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00003987 ClnCor: largest displacement from symmetrization is 2.87D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01343 0.00000 -0.04409 -0.04409 2.86608 R2 2.05980 0.00029 0.00000 0.00080 0.00080 2.06060 R3 2.05980 0.00395 0.00000 0.01076 0.01076 2.07056 R4 2.05980 0.00395 0.00000 0.01076 0.01076 2.07056 R5 2.91018 -0.02673 0.00000 -0.08779 -0.08779 2.82239 R6 2.40940 -0.07248 0.00000 -0.09466 -0.09466 2.31474 R7 2.69191 -0.02282 0.00000 -0.05200 -0.05201 2.63991 R8 2.69191 -0.01913 0.00000 -0.04341 -0.04343 2.64849 R9 2.69191 -0.02839 0.00000 -0.06510 -0.06509 2.62683 R10 2.05980 -0.00383 0.00000 -0.01044 -0.01044 2.04936 R11 2.69191 -0.02350 0.00000 -0.05413 -0.05411 2.63781 R12 2.05980 -0.00291 0.00000 -0.00792 -0.00792 2.05188 R13 2.69191 -0.02527 0.00000 -0.05801 -0.05800 2.63391 R14 2.05980 -0.00267 0.00000 -0.00728 -0.00728 2.05252 R15 2.69191 -0.02675 0.00000 -0.06103 -0.06104 2.63087 R16 2.05980 -0.00278 0.00000 -0.00757 -0.00757 2.05224 R17 2.05980 -0.00391 0.00000 -0.01065 -0.01065 2.04915 A1 1.91063 -0.00410 0.00000 -0.02269 -0.02259 1.88805 A2 1.91063 0.00355 0.00000 0.01973 0.01970 1.93033 A3 1.91063 0.00355 0.00000 0.01973 0.01970 1.93033 A4 1.91063 0.00031 0.00000 0.00189 0.00200 1.91264 A5 1.91063 0.00031 0.00000 0.00189 0.00200 1.91264 A6 1.91063 -0.00363 0.00000 -0.02056 -0.02073 1.88990 A7 2.09440 -0.00125 0.00000 -0.00464 -0.00464 2.08976 A8 2.09440 0.00223 0.00000 0.00827 0.00827 2.10267 A9 2.09440 -0.00098 0.00000 -0.00363 -0.00363 2.09076 A10 2.09440 -0.00763 0.00000 -0.02876 -0.02875 2.06565 A11 2.09440 0.00919 0.00000 0.03369 0.03371 2.12810 A12 2.09440 -0.00156 0.00000 -0.00493 -0.00496 2.08943 A13 2.09440 0.00020 0.00000 0.00078 0.00078 2.09517 A14 2.09440 -0.00322 0.00000 -0.01781 -0.01781 2.07659 A15 2.09440 0.00302 0.00000 0.01703 0.01703 2.11142 A16 2.09440 0.00075 0.00000 0.00203 0.00206 2.09646 A17 2.09440 -0.00075 0.00000 -0.00313 -0.00314 2.09125 A18 2.09440 0.00000 0.00000 0.00110 0.00108 2.09548 A19 2.09440 0.00077 0.00000 0.00205 0.00208 2.09648 A20 2.09440 -0.00020 0.00000 0.00003 0.00001 2.09441 A21 2.09440 -0.00057 0.00000 -0.00208 -0.00209 2.09230 A22 2.09440 -0.00049 0.00000 -0.00220 -0.00220 2.09220 A23 2.09440 0.00037 0.00000 0.00183 0.00183 2.09622 A24 2.09440 0.00011 0.00000 0.00037 0.00037 2.09477 A25 2.09440 0.00033 0.00000 0.00226 0.00223 2.09663 A26 2.09440 0.00106 0.00000 0.00570 0.00572 2.10011 A27 2.09440 -0.00139 0.00000 -0.00796 -0.00795 2.08645 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04720 0.00005 0.00000 0.00051 0.00040 -1.04680 D4 2.09440 0.00005 0.00000 0.00051 0.00040 2.09479 D5 1.04720 -0.00005 0.00000 -0.00051 -0.00040 1.04680 D6 -2.09440 -0.00005 0.00000 -0.00051 -0.00040 -2.09479 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.072480 0.000450 NO RMS Force 0.011360 0.000300 NO Maximum Displacement 0.189772 0.001800 NO RMS Displacement 0.049789 0.001200 NO Predicted change in Energy=-1.004821D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016997 0.000000 0.054295 2 6 0 0.041688 0.000000 1.570760 3 6 0 1.350473 0.000000 2.290315 4 6 0 1.339536 0.000000 3.687251 5 6 0 2.537334 0.000000 4.392617 6 6 0 3.753571 0.000000 3.707625 7 6 0 3.771350 0.000000 2.313930 8 6 0 2.573089 0.000000 1.605138 9 1 0 2.593158 0.000000 0.520959 10 1 0 4.717729 0.000000 1.781245 11 1 0 4.688359 0.000000 4.260696 12 1 0 2.524572 0.000000 5.478349 13 1 0 0.386762 0.000000 4.205238 14 8 0 -1.003760 0.000000 2.209072 15 1 0 -1.024410 0.000000 -0.268958 16 1 0 0.523822 0.888025 -0.339516 17 1 0 0.523822 -0.888025 -0.339516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516666 0.000000 3 C 2.603449 1.493545 0.000000 4 C 3.866197 2.482729 1.396978 0.000000 5 C 5.017284 3.767111 2.414190 1.390058 0.000000 6 C 5.225783 4.283021 2.789919 2.414121 1.395868 7 C 4.381909 3.802983 2.420992 2.792800 2.417382 8 C 2.989770 2.531634 1.401520 2.420092 2.787709 9 H 2.618088 2.759000 2.162149 3.405433 3.872061 10 H 5.007918 4.680776 3.405520 3.878795 3.401969 11 H 6.286131 5.369107 3.876066 3.397566 2.155067 12 H 5.975642 4.629683 3.397362 2.147637 1.085807 13 H 4.167379 2.656981 2.143751 1.084476 2.158720 14 O 2.384325 1.224909 2.355634 2.770568 4.160194 15 H 1.090422 2.126294 3.491411 4.608669 5.866541 16 H 1.095695 2.161064 2.896196 4.203430 5.218803 17 H 1.095695 2.161064 2.896196 4.203430 5.218803 6 7 8 9 10 6 C 0.000000 7 C 1.393808 0.000000 8 C 2.411221 1.392198 0.000000 9 H 3.391371 2.145433 1.084365 0.000000 10 H 2.154191 1.085996 2.151859 2.470248 0.000000 11 H 1.086148 2.151930 3.395049 4.286666 2.479625 12 H 2.155436 3.401177 3.873515 4.957865 4.298665 13 H 3.403384 3.877175 3.397138 4.294426 4.963166 14 O 4.987771 4.776261 3.627476 3.973354 5.737462 15 H 6.216294 5.447075 4.056382 3.702805 6.097171 16 H 5.253495 4.286701 2.961379 2.410634 4.782789 17 H 5.253495 4.286701 2.961379 2.410634 4.782789 11 12 13 14 15 11 H 0.000000 12 H 2.482872 0.000000 13 H 4.301955 2.488181 0.000000 14 O 6.050569 4.810124 2.432741 0.000000 15 H 7.290644 6.754762 4.691464 2.478116 0.000000 16 H 6.268485 6.216039 4.632727 3.101192 1.786222 17 H 6.268485 6.216039 4.632727 3.101192 1.786222 16 17 16 H 0.000000 17 H 1.776050 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 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 1.718569 2.165409 0.000000 2 6 0 0.282939 1.676285 0.000000 3 6 0 0.000000 0.209785 0.000000 4 6 0 -1.332814 -0.208730 0.000000 5 6 0 -1.636328 -1.565248 0.000000 6 6 0 -0.610983 -2.512410 0.000000 7 6 0 0.720847 -2.101401 0.000000 8 6 0 1.027479 -0.743391 0.000000 9 1 0 2.065449 -0.429597 0.000000 10 1 0 1.518384 -2.838506 0.000000 11 1 0 -0.850315 -3.571861 0.000000 12 1 0 -2.673531 -1.886473 0.000000 13 1 0 -2.118325 0.538974 0.000000 14 8 0 -0.645540 2.475241 0.000000 15 1 0 1.706447 3.255764 0.000000 16 1 0 2.248975 1.803985 0.888025 17 1 0 2.248975 1.803985 -0.888025 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6866863 1.2203113 0.9221528 Standard basis: 6-31G(d) (6D, 7F) There are 113 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 113 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.4159961354 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 6.56D-04 NBF= 113 38 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 113 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/324319/Gau-2292.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994505 0.000000 0.000000 0.104690 Ang= 12.02 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") (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -384.895743641 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306936 0.000000000 0.001577195 2 6 -0.006945452 0.000000000 0.006147436 3 6 -0.000210326 0.000000000 -0.007295322 4 6 0.001502322 0.000000000 0.004692508 5 6 -0.000394021 0.000000000 0.001792767 6 6 0.001825974 0.000000000 0.001282327 7 6 0.001645597 0.000000000 -0.001118072 8 6 0.000707691 0.000000000 0.000985986 9 1 0.000089626 0.000000000 -0.000744440 10 1 0.000387018 0.000000000 -0.000267677 11 1 0.000449103 0.000000000 0.000353161 12 1 0.000240374 0.000000000 0.000676948 13 1 -0.000737766 0.000000000 -0.000975791 14 8 0.000958142 0.000000000 -0.003315463 15 1 -0.000213772 0.000000000 -0.000890150 16 1 0.000501213 -0.000419389 -0.001450706 17 1 0.000501213 0.000419389 -0.001450706 ------------------------------------------------------------------- Cartesian Forces: Max 0.007295322 RMS 0.001984586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005394091 RMS 0.001381581 Search for a local minimum. Step number 2 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.54D-03 DEPred=-1.00D-02 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 5.0454D-01 6.1947D-01 Trust test= 9.50D-01 RLast= 2.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01292 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.07061 0.07289 0.15777 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16044 0.21999 0.22003 0.23320 Eigenvalues --- 0.24647 0.25000 0.25129 0.28519 0.29833 Eigenvalues --- 0.34774 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34888 0.38283 0.38371 Eigenvalues --- 0.41686 0.41790 0.41790 0.46904 0.72031 RFO step: Lambda=-4.14863601D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.04389. Iteration 1 RMS(Cart)= 0.00798029 RMS(Int)= 0.00002491 Iteration 2 RMS(Cart)= 0.00003817 RMS(Int)= 0.00000906 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000906 ClnCor: largest displacement from symmetrization is 3.68D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86608 0.00220 0.00194 0.00398 0.00591 2.87199 R2 2.06060 0.00047 -0.00003 0.00135 0.00131 2.06191 R3 2.07056 0.00041 -0.00047 0.00194 0.00146 2.07203 R4 2.07056 0.00041 -0.00047 0.00194 0.00146 2.07203 R5 2.82239 0.00453 0.00385 0.00842 0.01227 2.83466 R6 2.31474 -0.00254 0.00415 -0.00987 -0.00572 2.30903 R7 2.63991 0.00539 0.00228 0.00861 0.01090 2.65081 R8 2.64849 0.00230 0.00191 0.00211 0.00402 2.65251 R9 2.62683 0.00226 0.00286 0.00044 0.00330 2.63013 R10 2.04936 0.00018 0.00046 -0.00028 0.00017 2.04954 R11 2.63781 0.00192 0.00237 0.00039 0.00275 2.64056 R12 2.05188 0.00067 0.00035 0.00125 0.00160 2.05348 R13 2.63391 0.00240 0.00255 0.00113 0.00367 2.63759 R14 2.05252 0.00057 0.00032 0.00101 0.00133 2.05385 R15 2.63087 0.00270 0.00268 0.00165 0.00433 2.63520 R16 2.05224 0.00047 0.00033 0.00072 0.00105 2.05329 R17 2.04915 0.00075 0.00047 0.00125 0.00172 2.05087 A1 1.88805 0.00072 0.00099 0.00355 0.00451 1.89255 A2 1.93033 0.00145 -0.00086 0.00974 0.00885 1.93918 A3 1.93033 0.00145 -0.00086 0.00974 0.00885 1.93918 A4 1.91264 -0.00088 -0.00009 -0.00389 -0.00401 1.90863 A5 1.91264 -0.00088 -0.00009 -0.00389 -0.00401 1.90863 A6 1.88990 -0.00190 0.00091 -0.01536 -0.01446 1.87544 A7 2.08976 -0.00249 0.00020 -0.00987 -0.00966 2.08009 A8 2.10267 -0.00145 -0.00036 -0.00489 -0.00525 2.09741 A9 2.09076 0.00394 0.00016 0.01475 0.01491 2.10568 A10 2.06565 0.00006 0.00126 -0.00203 -0.00077 2.06487 A11 2.12810 0.00268 -0.00148 0.01289 0.01140 2.13951 A12 2.08943 -0.00275 0.00022 -0.01086 -0.01063 2.07881 A13 2.09517 0.00158 -0.00003 0.00698 0.00694 2.10212 A14 2.07659 -0.00203 0.00078 -0.01236 -0.01158 2.06501 A15 2.11142 0.00045 -0.00075 0.00538 0.00463 2.11605 A16 2.09646 -0.00019 -0.00009 -0.00086 -0.00096 2.09550 A17 2.09125 0.00035 0.00014 0.00179 0.00193 2.09318 A18 2.09548 -0.00016 -0.00005 -0.00093 -0.00097 2.09451 A19 2.09648 -0.00041 -0.00009 -0.00210 -0.00220 2.09427 A20 2.09441 0.00013 0.00000 0.00070 0.00071 2.09511 A21 2.09230 0.00028 0.00009 0.00140 0.00150 2.09380 A22 2.09220 0.00052 0.00010 0.00155 0.00165 2.09385 A23 2.09622 -0.00021 -0.00008 -0.00043 -0.00051 2.09571 A24 2.09477 -0.00031 -0.00002 -0.00112 -0.00114 2.09363 A25 2.09663 0.00124 -0.00010 0.00529 0.00520 2.10183 A26 2.10011 -0.00055 -0.00025 -0.00160 -0.00186 2.09825 A27 2.08645 -0.00070 0.00035 -0.00368 -0.00334 2.08311 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04680 0.00024 -0.00002 0.00327 0.00326 -1.04354 D4 2.09479 0.00024 -0.00002 0.00327 0.00326 2.09805 D5 1.04680 -0.00024 0.00002 -0.00327 -0.00326 1.04354 D6 -2.09479 -0.00024 0.00002 -0.00327 -0.00326 -2.09805 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005394 0.000450 NO RMS Force 0.001382 0.000300 NO Maximum Displacement 0.029359 0.001800 NO RMS Displacement 0.007959 0.001200 NO Predicted change in Energy=-2.301278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009361 0.000000 0.053647 2 6 0 0.029010 0.000000 1.573314 3 6 0 1.348019 0.000000 2.287688 4 6 0 1.344802 0.000000 3.690431 5 6 0 2.543108 0.000000 4.398372 6 6 0 3.760925 0.000000 3.713212 7 6 0 3.776279 0.000000 2.317544 8 6 0 2.575969 0.000000 1.607713 9 1 0 2.599561 0.000000 0.522695 10 1 0 4.722482 0.000000 1.783408 11 1 0 4.696460 0.000000 4.266401 12 1 0 2.530901 0.000000 5.484957 13 1 0 0.388836 0.000000 4.202697 14 8 0 -1.019296 0.000000 2.201054 15 1 0 -1.030135 0.000000 -0.277990 16 1 0 0.518905 0.883986 -0.347822 17 1 0 0.518905 -0.883986 -0.347822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519794 0.000000 3 C 2.604408 1.500038 0.000000 4 C 3.874222 2.492688 1.402747 0.000000 5 C 5.029563 3.781751 2.425536 1.391804 0.000000 6 C 5.240862 4.301901 2.802540 2.416230 1.397326 7 C 4.394872 3.820459 2.428444 2.792293 2.418792 8 C 3.000433 2.547192 1.403648 2.419398 2.790852 9 H 2.632326 2.776966 2.163691 3.407194 3.876088 10 H 5.020516 4.698172 3.411934 3.878847 3.404071 11 H 6.302078 5.388674 3.889391 3.400787 2.157392 12 H 5.988096 4.643319 3.409068 2.151082 1.086654 13 H 4.166367 2.653889 2.141797 1.084568 2.163141 14 O 2.381069 1.221884 2.368899 2.794137 4.185562 15 H 1.091116 2.132865 3.498331 4.624791 5.885272 16 H 1.096469 2.170759 2.900823 4.215569 5.234996 17 H 1.096469 2.170759 2.900823 4.215569 5.234996 6 7 8 9 10 6 C 0.000000 7 C 1.395752 0.000000 8 C 2.416038 1.394490 0.000000 9 H 3.395314 2.146193 1.085275 0.000000 10 H 2.156092 1.086554 2.153691 2.469046 0.000000 11 H 1.086851 2.155175 3.400750 4.290958 2.483129 12 H 2.156859 3.403451 3.877506 4.962737 4.301685 13 H 3.407430 3.876671 3.393743 4.292985 4.963209 14 O 5.013694 4.796990 3.643897 3.989112 5.756947 15 H 6.235699 5.462455 4.069381 3.716960 6.110806 16 H 5.271064 4.300708 2.972720 2.422470 4.795167 17 H 5.271064 4.300708 2.972720 2.422470 4.795167 11 12 13 14 15 11 H 0.000000 12 H 2.484859 0.000000 13 H 4.308095 2.496525 0.000000 14 O 6.077460 4.836106 2.447327 0.000000 15 H 7.310634 6.774403 4.700004 2.479068 0.000000 16 H 6.286848 6.233047 4.637410 3.105521 1.784890 17 H 6.286848 6.233047 4.637410 3.105521 1.784890 16 17 16 H 0.000000 17 H 1.767972 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 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 1.688677 2.194549 0.000000 2 6 0 0.255083 1.689986 0.000000 3 6 0 0.000000 0.211795 0.000000 4 6 0 -1.330120 -0.233714 0.000000 5 6 0 -1.617706 -1.595482 0.000000 6 6 0 -0.579098 -2.530262 0.000000 7 6 0 0.748200 -2.098516 0.000000 8 6 0 1.036936 -0.734245 0.000000 9 1 0 2.072529 -0.409640 0.000000 10 1 0 1.556859 -2.824236 0.000000 11 1 0 -0.804085 -3.593571 0.000000 12 1 0 -2.651144 -1.931375 0.000000 13 1 0 -2.121181 0.508251 0.000000 14 8 0 -0.674915 2.482516 0.000000 15 1 0 1.670501 3.285513 0.000000 16 1 0 2.232005 1.840137 0.883986 17 1 0 2.232005 1.840137 -0.883986 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6860355 1.2095721 0.9159191 Standard basis: 6-31G(d) (6D, 7F) There are 113 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 113 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.5081295131 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 6.63D-04 NBF= 113 38 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 113 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/324319/Gau-2292.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000000 0.000000 -0.006723 Ang= -0.77 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') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -384.895982718 A.U. after 11 cycles NFock= 11 Conv=0.74D-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 0.000367469 0.000000000 -0.000012277 2 6 -0.000760447 0.000000000 0.000692366 3 6 0.000375844 0.000000000 -0.001552940 4 6 0.000637524 0.000000000 0.000738093 5 6 -0.000841332 0.000000000 0.000418427 6 6 0.000558718 0.000000000 -0.000011814 7 6 0.000142821 0.000000000 -0.000116844 8 6 -0.000408069 0.000000000 0.000267543 9 1 0.000118781 0.000000000 -0.000314215 10 1 -0.000061140 0.000000000 -0.000145254 11 1 0.000008171 0.000000000 0.000006455 12 1 -0.000040446 0.000000000 0.000032593 13 1 -0.000455288 0.000000000 -0.000002545 14 8 0.000104379 0.000000000 0.000582727 15 1 0.000015206 0.000000000 -0.000203086 16 1 0.000118906 -0.000045041 -0.000189614 17 1 0.000118906 0.000045041 -0.000189614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552940 RMS 0.000370698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001089472 RMS 0.000262863 Search for a local minimum. Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.39D-04 DEPred=-2.30D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 8.4853D-01 1.2474D-01 Trust test= 1.04D+00 RLast= 4.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01286 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.06912 0.07203 0.14441 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16032 0.16056 0.21574 0.22001 0.22454 Eigenvalues --- 0.24068 0.25033 0.26332 0.28511 0.31222 Eigenvalues --- 0.34673 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34849 0.34930 0.38260 0.38866 Eigenvalues --- 0.41164 0.41790 0.41807 0.47534 0.72416 RFO step: Lambda=-2.07307189D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.07214. Iteration 1 RMS(Cart)= 0.00200252 RMS(Int)= 0.00000296 Iteration 2 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 ClnCor: largest displacement from symmetrization is 4.38D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87199 0.00058 0.00043 0.00189 0.00232 2.87432 R2 2.06191 0.00005 0.00009 0.00012 0.00022 2.06213 R3 2.07203 0.00009 0.00011 0.00027 0.00037 2.07240 R4 2.07203 0.00009 0.00011 0.00027 0.00037 2.07240 R5 2.83466 -0.00029 0.00089 -0.00166 -0.00077 2.83389 R6 2.30903 0.00021 -0.00041 0.00018 -0.00023 2.30879 R7 2.65081 0.00071 0.00079 0.00136 0.00215 2.65295 R8 2.65251 -0.00026 0.00029 -0.00094 -0.00065 2.65186 R9 2.63013 -0.00028 0.00024 -0.00097 -0.00073 2.62940 R10 2.04954 0.00040 0.00001 0.00119 0.00120 2.05074 R11 2.64056 0.00074 0.00020 0.00171 0.00190 2.64247 R12 2.05348 0.00003 0.00012 0.00004 0.00015 2.05363 R13 2.63759 0.00047 0.00027 0.00097 0.00124 2.63883 R14 2.05385 0.00001 0.00010 -0.00002 0.00007 2.05393 R15 2.63520 0.00017 0.00031 0.00013 0.00044 2.63565 R16 2.05329 0.00002 0.00008 0.00001 0.00009 2.05338 R17 2.05087 0.00032 0.00012 0.00091 0.00103 2.05190 A1 1.89255 0.00025 0.00033 0.00196 0.00228 1.89483 A2 1.93918 0.00014 0.00064 0.00060 0.00124 1.94042 A3 1.93918 0.00014 0.00064 0.00060 0.00124 1.94042 A4 1.90863 -0.00014 -0.00029 -0.00043 -0.00073 1.90790 A5 1.90863 -0.00014 -0.00029 -0.00043 -0.00073 1.90790 A6 1.87544 -0.00026 -0.00104 -0.00237 -0.00341 1.87203 A7 2.08009 -0.00089 -0.00070 -0.00364 -0.00433 2.07576 A8 2.09741 0.00109 -0.00038 0.00482 0.00444 2.10186 A9 2.10568 -0.00020 0.00108 -0.00118 -0.00011 2.10557 A10 2.06487 -0.00061 -0.00006 -0.00265 -0.00270 2.06217 A11 2.13951 0.00048 0.00082 0.00200 0.00282 2.14233 A12 2.07881 0.00013 -0.00077 0.00065 -0.00011 2.07869 A13 2.10212 0.00015 0.00050 0.00055 0.00105 2.10317 A14 2.06501 -0.00029 -0.00084 -0.00166 -0.00249 2.06252 A15 2.11605 0.00015 0.00033 0.00110 0.00144 2.11749 A16 2.09550 -0.00024 -0.00007 -0.00103 -0.00110 2.09440 A17 2.09318 0.00008 0.00014 0.00023 0.00037 2.09354 A18 2.09451 0.00016 -0.00007 0.00080 0.00073 2.09524 A19 2.09427 -0.00002 -0.00016 0.00011 -0.00005 2.09422 A20 2.09511 0.00001 0.00005 -0.00002 0.00003 2.09514 A21 2.09380 0.00001 0.00011 -0.00009 0.00002 2.09382 A22 2.09385 0.00009 0.00012 0.00045 0.00057 2.09442 A23 2.09571 0.00012 -0.00004 0.00087 0.00083 2.09654 A24 2.09363 -0.00021 -0.00008 -0.00132 -0.00141 2.09222 A25 2.10183 -0.00011 0.00038 -0.00074 -0.00036 2.10146 A26 2.09825 0.00017 -0.00013 0.00114 0.00100 2.09925 A27 2.08311 -0.00006 -0.00024 -0.00040 -0.00064 2.08247 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04354 0.00007 0.00024 0.00109 0.00133 -1.04221 D4 2.09805 0.00007 0.00024 0.00109 0.00133 2.09938 D5 1.04354 -0.00007 -0.00024 -0.00109 -0.00133 1.04221 D6 -2.09805 -0.00007 -0.00024 -0.00109 -0.00133 -2.09938 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001089 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.010727 0.001800 NO RMS Displacement 0.002004 0.001200 NO Predicted change in Energy=-1.123370D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009819 0.000000 0.055007 2 6 0 0.027263 0.000000 1.575930 3 6 0 1.347962 0.000000 2.286315 4 6 0 1.344981 0.000000 3.690195 5 6 0 2.542327 0.000000 4.398998 6 6 0 3.760876 0.000000 3.713085 7 6 0 3.775867 0.000000 2.316758 8 6 0 2.575572 0.000000 1.606441 9 1 0 2.600203 0.000000 0.520901 10 1 0 4.721521 0.000000 1.781560 11 1 0 4.696579 0.000000 4.266067 12 1 0 2.529556 0.000000 5.485657 13 1 0 0.387265 0.000000 4.200539 14 8 0 -1.019060 0.000000 2.206731 15 1 0 -1.028539 0.000000 -0.280550 16 1 0 0.520951 0.883037 -0.347067 17 1 0 0.520951 -0.883037 -0.347067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521022 0.000000 3 C 2.601800 1.499631 0.000000 4 C 3.872628 2.491284 1.403883 0.000000 5 C 5.028305 3.780907 2.426919 1.391416 0.000000 6 C 5.239462 4.302010 2.803181 2.416003 1.398334 7 C 4.393021 3.821107 2.428096 2.792049 2.420195 8 C 2.998339 2.548491 1.403302 2.419997 2.792755 9 H 2.631948 2.780846 2.164439 3.408813 3.878529 10 H 5.018080 4.698760 3.411112 3.878649 3.405858 11 H 6.300695 5.388817 3.890072 3.400712 2.158350 12 H 5.986739 4.641922 3.410565 2.151024 1.086734 13 H 4.162680 2.649184 2.141773 1.085206 2.164181 14 O 2.385059 1.221762 2.368359 2.790941 4.182046 15 H 1.091231 2.135705 3.498079 4.626058 5.886362 16 H 1.096666 2.172878 2.898000 4.214056 5.233627 17 H 1.096666 2.172878 2.898000 4.214056 5.233627 6 7 8 9 10 6 C 0.000000 7 C 1.396407 0.000000 8 C 2.417208 1.394726 0.000000 9 H 3.396646 2.146460 1.085819 0.000000 10 H 2.157228 1.086600 2.153083 2.467641 0.000000 11 H 1.086890 2.155810 3.401806 4.291977 2.484633 12 H 2.158277 3.405174 3.879489 4.965259 4.304074 13 H 3.408645 3.877016 3.393823 4.293814 4.963592 14 O 5.011675 4.796189 3.644410 3.992629 5.756304 15 H 6.235994 5.461532 4.068212 3.716194 6.108641 16 H 5.268938 4.297697 2.969413 2.420003 4.791200 17 H 5.268938 4.297697 2.969413 2.420003 4.791200 11 12 13 14 15 11 H 0.000000 12 H 2.486642 0.000000 13 H 4.309812 2.498187 0.000000 14 O 6.075310 4.831566 2.439882 0.000000 15 H 7.310863 6.775632 4.699432 2.487299 0.000000 16 H 6.284635 6.231768 4.634475 3.110188 1.784685 17 H 6.284635 6.231768 4.634475 3.110188 1.784685 16 17 16 H 0.000000 17 H 1.766075 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 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 1.667588 2.209459 0.000000 2 6 0 0.236881 1.693136 0.000000 3 6 0 0.000000 0.212333 0.000000 4 6 0 -1.326878 -0.246233 0.000000 5 6 0 -1.602804 -1.610016 0.000000 6 6 0 -0.554519 -2.535454 0.000000 7 6 0 0.769173 -2.090714 0.000000 8 6 0 1.045560 -0.723648 0.000000 9 1 0 2.078896 -0.390151 0.000000 10 1 0 1.585429 -2.807948 0.000000 11 1 0 -0.769268 -3.600918 0.000000 12 1 0 -2.633299 -1.955083 0.000000 13 1 0 -2.123625 0.490561 0.000000 14 8 0 -0.702752 2.474028 0.000000 15 1 0 1.643252 3.300419 0.000000 16 1 0 2.215310 1.858860 0.883037 17 1 0 2.215310 1.858860 -0.883037 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6796731 1.2107142 0.9161687 Standard basis: 6-31G(d) (6D, 7F) There are 113 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 113 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4711603474 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 6.65D-04 NBF= 113 38 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 113 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/324319/Gau-2292.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000000 0.000000 -0.004915 Ang= -0.56 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -384.895990720 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 -0.000058628 0.000000000 0.000025980 2 6 0.000004328 0.000000000 -0.000158510 3 6 0.000324326 0.000000000 -0.000093692 4 6 0.000105362 0.000000000 0.000118075 5 6 -0.000144774 0.000000000 -0.000054284 6 6 0.000038643 0.000000000 -0.000253949 7 6 0.000050706 0.000000000 0.000365040 8 6 -0.000264585 0.000000000 0.000000277 9 1 0.000069595 0.000000000 0.000064058 10 1 -0.000015605 0.000000000 0.000008908 11 1 -0.000020265 0.000000000 -0.000024862 12 1 0.000023685 0.000000000 -0.000043268 13 1 0.000024807 0.000000000 -0.000060711 14 8 -0.000049550 0.000000000 -0.000081107 15 1 0.000001460 0.000000000 -0.000076334 16 1 -0.000044753 0.000032619 0.000132190 17 1 -0.000044753 -0.000032619 0.000132190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365040 RMS 0.000102609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321080 RMS 0.000073877 Search for a local minimum. Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.00D-06 DEPred=-1.12D-05 R= 7.12D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 8.4853D-01 3.2512D-02 Trust test= 7.12D-01 RLast= 1.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01286 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.06801 0.07177 0.13665 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16044 0.16667 0.20501 0.22014 0.22330 Eigenvalues --- 0.23902 0.25157 0.26459 0.29393 0.32290 Eigenvalues --- 0.34769 0.34805 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34891 0.35333 0.38236 0.39566 Eigenvalues --- 0.40278 0.41785 0.43183 0.48089 0.72842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.73385436D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94035 0.05965 Iteration 1 RMS(Cart)= 0.00054439 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.92D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87432 -0.00022 -0.00014 -0.00046 -0.00060 2.87372 R2 2.06213 0.00002 -0.00001 0.00009 0.00008 2.06221 R3 2.07240 -0.00005 -0.00002 -0.00008 -0.00010 2.07230 R4 2.07240 -0.00005 -0.00002 -0.00008 -0.00010 2.07230 R5 2.83389 0.00019 0.00005 0.00054 0.00059 2.83448 R6 2.30879 0.00000 0.00001 -0.00003 -0.00001 2.30878 R7 2.65295 -0.00001 -0.00013 0.00026 0.00013 2.65308 R8 2.65186 -0.00017 0.00004 -0.00045 -0.00041 2.65145 R9 2.62940 -0.00013 0.00004 -0.00038 -0.00034 2.62906 R10 2.05074 -0.00005 -0.00007 0.00000 -0.00007 2.05067 R11 2.64247 -0.00002 -0.00011 0.00017 0.00006 2.64253 R12 2.05363 -0.00004 -0.00001 -0.00010 -0.00011 2.05352 R13 2.63883 -0.00032 -0.00007 -0.00058 -0.00066 2.63817 R14 2.05393 -0.00003 0.00000 -0.00007 -0.00007 2.05385 R15 2.63565 0.00008 -0.00003 0.00023 0.00021 2.63586 R16 2.05338 -0.00002 -0.00001 -0.00003 -0.00004 2.05334 R17 2.05190 -0.00006 -0.00006 -0.00004 -0.00011 2.05180 A1 1.89483 0.00015 -0.00014 0.00118 0.00104 1.89588 A2 1.94042 -0.00017 -0.00007 -0.00085 -0.00093 1.93949 A3 1.94042 -0.00017 -0.00007 -0.00085 -0.00093 1.93949 A4 1.90790 0.00001 0.00004 -0.00001 0.00003 1.90793 A5 1.90790 0.00001 0.00004 -0.00001 0.00003 1.90793 A6 1.87203 0.00017 0.00020 0.00054 0.00074 1.87277 A7 2.07576 0.00003 0.00026 -0.00041 -0.00015 2.07561 A8 2.10186 -0.00012 -0.00027 0.00006 -0.00020 2.10165 A9 2.10557 0.00009 0.00001 0.00035 0.00036 2.10592 A10 2.06217 -0.00007 0.00016 -0.00059 -0.00042 2.06174 A11 2.14233 0.00012 -0.00017 0.00076 0.00059 2.14292 A12 2.07869 -0.00005 0.00001 -0.00018 -0.00017 2.07852 A13 2.10317 0.00002 -0.00006 0.00023 0.00016 2.10334 A14 2.06252 -0.00005 0.00015 -0.00058 -0.00043 2.06209 A15 2.11749 0.00003 -0.00009 0.00035 0.00027 2.11776 A16 2.09440 0.00001 0.00007 -0.00012 -0.00005 2.09435 A17 2.09354 0.00003 -0.00002 0.00021 0.00019 2.09373 A18 2.09524 -0.00003 -0.00004 -0.00009 -0.00013 2.09510 A19 2.09422 -0.00001 0.00000 -0.00009 -0.00009 2.09413 A20 2.09514 0.00002 0.00000 0.00015 0.00014 2.09529 A21 2.09382 -0.00001 0.00000 -0.00005 -0.00005 2.09377 A22 2.09442 0.00005 -0.00003 0.00024 0.00021 2.09462 A23 2.09654 -0.00002 -0.00005 0.00003 -0.00002 2.09653 A24 2.09222 -0.00003 0.00008 -0.00027 -0.00019 2.09203 A25 2.10146 -0.00001 0.00002 -0.00008 -0.00006 2.10141 A26 2.09925 0.00008 -0.00006 0.00055 0.00049 2.09974 A27 2.08247 -0.00006 0.00004 -0.00047 -0.00043 2.08204 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04221 0.00001 -0.00008 0.00022 0.00015 -1.04207 D4 2.09938 0.00001 -0.00008 0.00022 0.00015 2.09953 D5 1.04221 -0.00001 0.00008 -0.00022 -0.00015 1.04207 D6 -2.09938 -0.00001 0.00008 -0.00022 -0.00015 -2.09953 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.002022 0.001800 NO RMS Displacement 0.000544 0.001200 YES Predicted change in Energy=-7.460611D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009251 0.000000 0.055226 2 6 0 0.027025 0.000000 1.575830 3 6 0 1.348263 0.000000 2.285871 4 6 0 1.345208 0.000000 3.689819 5 6 0 2.542249 0.000000 4.398789 6 6 0 3.760936 0.000000 3.713061 7 6 0 3.776025 0.000000 2.317082 8 6 0 2.575834 0.000000 1.606373 9 1 0 2.601235 0.000000 0.520907 10 1 0 4.721710 0.000000 1.781977 11 1 0 4.696595 0.000000 4.266041 12 1 0 2.529447 0.000000 5.485390 13 1 0 0.387281 0.000000 4.199685 14 8 0 -1.019283 0.000000 2.206645 15 1 0 -1.028870 0.000000 -0.281200 16 1 0 0.520595 0.883235 -0.345998 17 1 0 0.520595 -0.883235 -0.345998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520707 0.000000 3 C 2.601678 1.499943 0.000000 4 C 3.872344 2.491297 1.403951 0.000000 5 C 5.028182 3.780932 2.426937 1.391238 0.000000 6 C 5.239741 4.302307 2.803188 2.415839 1.398364 7 C 4.393697 3.821578 2.427963 2.791644 2.419858 8 C 2.998901 2.548993 1.403086 2.419750 2.792618 9 H 2.633484 2.781981 2.164495 3.408755 3.878331 10 H 5.018858 4.699209 3.410873 3.878224 3.405548 11 H 6.300964 5.389074 3.890039 3.400562 2.158432 12 H 5.986490 4.641850 3.410588 2.150929 1.086676 13 H 4.161664 2.648471 2.141534 1.085167 2.164146 14 O 2.384635 1.221756 2.368871 2.791169 4.182105 15 H 1.091273 2.136228 3.498659 4.626579 5.886865 16 H 1.096612 2.171897 2.896873 4.212827 5.232608 17 H 1.096612 2.171897 2.896873 4.212827 5.232608 6 7 8 9 10 6 C 0.000000 7 C 1.396061 0.000000 8 C 2.417147 1.394835 0.000000 9 H 3.396285 2.146247 1.085763 0.000000 10 H 2.156889 1.086580 2.153049 2.467126 0.000000 11 H 1.086851 2.155433 3.401685 4.291453 2.484191 12 H 2.158174 3.404722 3.879294 4.965002 4.303636 13 H 3.408570 3.876568 3.393381 4.293600 4.963122 14 O 5.011964 4.796580 3.644886 3.993728 5.756678 15 H 6.236694 5.462424 4.069007 3.717665 6.109490 16 H 5.268384 4.297665 2.969152 2.420886 4.791424 17 H 5.268384 4.297665 2.969152 2.420886 4.791424 11 12 13 14 15 11 H 0.000000 12 H 2.486633 0.000000 13 H 4.309825 2.498381 0.000000 14 O 6.075556 4.831527 2.439392 0.000000 15 H 7.311521 6.776073 4.699342 2.487863 0.000000 16 H 6.284106 6.230623 4.632614 3.109230 1.784697 17 H 6.284106 6.230623 4.632614 3.109230 1.784697 16 17 16 H 0.000000 17 H 1.766470 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 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 1.662304 2.213529 0.000000 2 6 0 0.233140 1.693874 0.000000 3 6 0 0.000000 0.212161 0.000000 4 6 0 -1.325960 -0.249259 0.000000 5 6 0 -1.599163 -1.613408 0.000000 6 6 0 -0.548985 -2.536744 0.000000 7 6 0 0.773435 -2.089318 0.000000 8 6 0 1.047237 -0.721620 0.000000 9 1 0 2.080026 -0.386615 0.000000 10 1 0 1.591179 -2.804825 0.000000 11 1 0 -0.761417 -3.602632 0.000000 12 1 0 -2.628856 -1.960678 0.000000 13 1 0 -2.123935 0.486149 0.000000 14 8 0 -0.708206 2.472690 0.000000 15 1 0 1.636482 3.304496 0.000000 16 1 0 2.210059 1.863647 0.883235 17 1 0 2.210059 1.863647 -0.883235 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6806827 1.2105322 0.9161293 Standard basis: 6-31G(d) (6D, 7F) There are 113 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 113 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4783920229 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 6.65D-04 NBF= 113 38 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 113 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/324319/Gau-2292.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001100 Ang= -0.13 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') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -384.895990917 A.U. after 7 cycles NFock= 7 Conv=0.87D-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 0.000013511 0.000000000 -0.000017184 2 6 -0.000022545 0.000000000 -0.000105895 3 6 0.000085026 0.000000000 0.000003770 4 6 -0.000006216 0.000000000 0.000038050 5 6 -0.000057408 0.000000000 -0.000005514 6 6 0.000021209 0.000000000 -0.000067228 7 6 0.000037771 0.000000000 0.000106996 8 6 -0.000124971 0.000000000 -0.000043889 9 1 0.000028162 0.000000000 0.000015411 10 1 -0.000001764 0.000000000 -0.000004768 11 1 -0.000006247 0.000000000 0.000005965 12 1 0.000004816 0.000000000 -0.000001956 13 1 0.000011575 0.000000000 -0.000015605 14 8 0.000015867 0.000000000 0.000030706 15 1 0.000019617 0.000000000 0.000000695 16 1 -0.000009201 0.000012706 0.000030223 17 1 -0.000009201 -0.000012706 0.000030223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124971 RMS 0.000035722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061227 RMS 0.000018623 Search for a local minimum. Step number 5 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.97D-07 DEPred=-7.46D-07 R= 2.64D-01 Trust test= 2.64D-01 RLast= 2.57D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01286 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.06895 0.07174 0.12637 Eigenvalues --- 0.14982 0.16000 0.16000 0.16000 0.16017 Eigenvalues --- 0.16032 0.16220 0.20608 0.21989 0.22390 Eigenvalues --- 0.23815 0.25009 0.26518 0.29014 0.33304 Eigenvalues --- 0.34725 0.34807 0.34813 0.34813 0.34813 Eigenvalues --- 0.34864 0.34931 0.35454 0.38229 0.38713 Eigenvalues --- 0.40133 0.41791 0.42693 0.47350 0.72773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.81362059D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21908 -0.20848 -0.01059 Iteration 1 RMS(Cart)= 0.00015723 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 4.87D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87372 -0.00005 -0.00011 -0.00012 -0.00022 2.87350 R2 2.06221 -0.00002 0.00002 -0.00007 -0.00005 2.06216 R3 2.07230 -0.00001 -0.00002 -0.00001 -0.00003 2.07227 R4 2.07230 -0.00001 -0.00002 -0.00001 -0.00003 2.07227 R5 2.83448 0.00001 0.00012 0.00000 0.00012 2.83460 R6 2.30878 0.00000 0.00000 0.00001 0.00001 2.30879 R7 2.65308 0.00001 0.00005 0.00002 0.00007 2.65315 R8 2.65145 -0.00006 -0.00010 -0.00007 -0.00017 2.65128 R9 2.62906 -0.00003 -0.00008 -0.00002 -0.00010 2.62896 R10 2.05067 -0.00002 0.00000 -0.00006 -0.00006 2.05061 R11 2.64253 0.00002 0.00003 0.00005 0.00008 2.64261 R12 2.05352 0.00000 -0.00002 0.00001 -0.00001 2.05351 R13 2.63817 -0.00006 -0.00013 -0.00005 -0.00018 2.63799 R14 2.05385 0.00000 -0.00002 0.00001 -0.00001 2.05384 R15 2.63586 0.00005 0.00005 0.00013 0.00018 2.63603 R16 2.05334 0.00000 -0.00001 0.00002 0.00001 2.05335 R17 2.05180 -0.00001 -0.00001 -0.00003 -0.00004 2.05176 A1 1.89588 0.00001 0.00025 -0.00012 0.00014 1.89601 A2 1.93949 -0.00004 -0.00019 -0.00010 -0.00029 1.93920 A3 1.93949 -0.00004 -0.00019 -0.00010 -0.00029 1.93920 A4 1.90793 0.00001 0.00000 0.00004 0.00004 1.90797 A5 1.90793 0.00001 0.00000 0.00004 0.00004 1.90797 A6 1.87277 0.00004 0.00013 0.00024 0.00037 1.87314 A7 2.07561 0.00000 -0.00008 0.00003 -0.00005 2.07556 A8 2.10165 0.00004 0.00000 0.00022 0.00022 2.10187 A9 2.10592 -0.00004 0.00008 -0.00025 -0.00017 2.10575 A10 2.06174 -0.00002 -0.00012 -0.00001 -0.00013 2.06161 A11 2.14292 0.00000 0.00016 -0.00010 0.00006 2.14298 A12 2.07852 0.00002 -0.00004 0.00011 0.00007 2.07859 A13 2.10334 -0.00001 0.00005 -0.00005 -0.00001 2.10333 A14 2.06209 0.00000 -0.00012 0.00004 -0.00008 2.06202 A15 2.11776 0.00001 0.00007 0.00001 0.00008 2.11784 A16 2.09435 0.00000 -0.00002 0.00000 -0.00002 2.09433 A17 2.09373 0.00001 0.00004 0.00005 0.00009 2.09382 A18 2.09510 -0.00001 -0.00002 -0.00005 -0.00008 2.09503 A19 2.09413 0.00000 -0.00002 0.00001 -0.00001 2.09412 A20 2.09529 0.00000 0.00003 -0.00005 -0.00001 2.09527 A21 2.09377 0.00000 -0.00001 0.00003 0.00002 2.09379 A22 2.09462 0.00001 0.00005 0.00001 0.00007 2.09469 A23 2.09653 0.00001 0.00001 0.00005 0.00005 2.09658 A24 2.09203 -0.00001 -0.00006 -0.00006 -0.00012 2.09192 A25 2.10141 -0.00002 -0.00002 -0.00008 -0.00010 2.10131 A26 2.09974 0.00004 0.00012 0.00016 0.00028 2.10002 A27 2.08204 -0.00002 -0.00010 -0.00008 -0.00018 2.08186 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04207 0.00000 0.00005 -0.00009 -0.00004 -1.04211 D4 2.09953 0.00000 0.00005 -0.00009 -0.00004 2.09949 D5 1.04207 0.00000 -0.00005 0.00009 0.00004 1.04211 D6 -2.09953 0.00000 -0.00005 0.00009 0.00004 -2.09949 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000628 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-6.644850D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5207 -DE/DX = -0.0001 ! ! R2 R(1,15) 1.0913 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0966 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0966 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4999 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2218 -DE/DX = 0.0 ! ! R7 R(3,4) 1.404 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4031 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3912 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0852 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3984 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0867 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3961 -DE/DX = -0.0001 ! ! R14 R(6,11) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3948 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0866 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.6257 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.1248 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.1248 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.3166 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.3166 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.3021 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9235 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.4159 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.6605 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.1292 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.7803 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.0905 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.5123 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.1492 -DE/DX = 0.0 ! ! A15 A(5,4,13) 121.3385 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.9976 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.9619 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0405 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9848 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0511 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.9641 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.0132 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1221 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.8647 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.4017 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.3064 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.292 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.7059 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.2941 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.7059 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.2941 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) -180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) -180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) -180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D34 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 0.009251 0.000000 0.055226 2 6 0 0.027025 0.000000 1.575830 3 6 0 1.348263 0.000000 2.285871 4 6 0 1.345208 0.000000 3.689819 5 6 0 2.542249 0.000000 4.398789 6 6 0 3.760936 0.000000 3.713061 7 6 0 3.776025 0.000000 2.317082 8 6 0 2.575834 0.000000 1.606373 9 1 0 2.601235 0.000000 0.520907 10 1 0 4.721710 0.000000 1.781977 11 1 0 4.696595 0.000000 4.266041 12 1 0 2.529447 0.000000 5.485390 13 1 0 0.387281 0.000000 4.199685 14 8 0 -1.019283 0.000000 2.206645 15 1 0 -1.028870 0.000000 -0.281200 16 1 0 0.520595 0.883235 -0.345998 17 1 0 0.520595 -0.883235 -0.345998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520707 0.000000 3 C 2.601678 1.499943 0.000000 4 C 3.872344 2.491297 1.403951 0.000000 5 C 5.028182 3.780932 2.426937 1.391238 0.000000 6 C 5.239741 4.302307 2.803188 2.415839 1.398364 7 C 4.393697 3.821578 2.427963 2.791644 2.419858 8 C 2.998901 2.548993 1.403086 2.419750 2.792618 9 H 2.633484 2.781981 2.164495 3.408755 3.878331 10 H 5.018858 4.699209 3.410873 3.878224 3.405548 11 H 6.300964 5.389074 3.890039 3.400562 2.158432 12 H 5.986490 4.641850 3.410588 2.150929 1.086676 13 H 4.161664 2.648471 2.141534 1.085167 2.164146 14 O 2.384635 1.221756 2.368871 2.791169 4.182105 15 H 1.091273 2.136228 3.498659 4.626579 5.886865 16 H 1.096612 2.171897 2.896873 4.212827 5.232608 17 H 1.096612 2.171897 2.896873 4.212827 5.232608 6 7 8 9 10 6 C 0.000000 7 C 1.396061 0.000000 8 C 2.417147 1.394835 0.000000 9 H 3.396285 2.146247 1.085763 0.000000 10 H 2.156889 1.086580 2.153049 2.467126 0.000000 11 H 1.086851 2.155433 3.401685 4.291453 2.484191 12 H 2.158174 3.404722 3.879294 4.965002 4.303636 13 H 3.408570 3.876568 3.393381 4.293600 4.963122 14 O 5.011964 4.796580 3.644886 3.993728 5.756678 15 H 6.236694 5.462424 4.069007 3.717665 6.109490 16 H 5.268384 4.297665 2.969152 2.420886 4.791424 17 H 5.268384 4.297665 2.969152 2.420886 4.791424 11 12 13 14 15 11 H 0.000000 12 H 2.486633 0.000000 13 H 4.309825 2.498381 0.000000 14 O 6.075556 4.831527 2.439392 0.000000 15 H 7.311521 6.776073 4.699342 2.487863 0.000000 16 H 6.284106 6.230623 4.632614 3.109230 1.784697 17 H 6.284106 6.230623 4.632614 3.109230 1.784697 16 17 16 H 0.000000 17 H 1.766470 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 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 1.662304 2.213529 0.000000 2 6 0 0.233140 1.693874 0.000000 3 6 0 0.000000 0.212161 0.000000 4 6 0 -1.325960 -0.249259 0.000000 5 6 0 -1.599163 -1.613408 0.000000 6 6 0 -0.548985 -2.536744 0.000000 7 6 0 0.773435 -2.089318 0.000000 8 6 0 1.047237 -0.721620 0.000000 9 1 0 2.080026 -0.386615 0.000000 10 1 0 1.591179 -2.804825 0.000000 11 1 0 -0.761417 -3.602632 0.000000 12 1 0 -2.628856 -1.960678 0.000000 13 1 0 -2.123935 0.486149 0.000000 14 8 0 -0.708206 2.472690 0.000000 15 1 0 1.636482 3.304496 0.000000 16 1 0 2.210059 1.863647 0.883235 17 1 0 2.210059 1.863647 -0.883235 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6806827 1.2105322 0.9161293 ********************************************************************** 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') (A") (A") (A') Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13401 -10.27536 -10.20451 -10.20358 -10.20129 Alpha occ. eigenvalues -- -10.20062 -10.19854 -10.19661 -10.18930 -1.03343 Alpha occ. eigenvalues -- -0.86250 -0.77333 -0.75390 -0.73064 -0.63030 Alpha occ. eigenvalues -- -0.61068 -0.55346 -0.51269 -0.46679 -0.45866 Alpha occ. eigenvalues -- -0.44933 -0.44244 -0.42938 -0.41230 -0.39240 Alpha occ. eigenvalues -- -0.37922 -0.36073 -0.35080 -0.34879 -0.26110 Alpha occ. eigenvalues -- -0.25754 -0.24708 Alpha virt. eigenvalues -- -0.05416 -0.00858 0.04081 0.08534 0.11207 Alpha virt. eigenvalues -- 0.14223 0.15319 0.15849 0.16029 0.17881 Alpha virt. eigenvalues -- 0.18486 0.19364 0.22180 0.26775 0.28967 Alpha virt. eigenvalues -- 0.30045 0.31842 0.34906 0.36723 0.47880 Alpha virt. eigenvalues -- 0.50888 0.52036 0.53117 0.53960 0.55453 Alpha virt. eigenvalues -- 0.56540 0.58392 0.58400 0.59837 0.59972 Alpha virt. eigenvalues -- 0.60779 0.61410 0.64671 0.66639 0.67221 Alpha virt. eigenvalues -- 0.69747 0.72838 0.74502 0.77014 0.81912 Alpha virt. eigenvalues -- 0.82284 0.82824 0.84380 0.85948 0.87028 Alpha virt. eigenvalues -- 0.89565 0.90646 0.92950 0.93955 0.96150 Alpha virt. eigenvalues -- 0.98578 1.02722 1.02826 1.05900 1.08580 Alpha virt. eigenvalues -- 1.13101 1.15889 1.18216 1.24532 1.28292 Alpha virt. eigenvalues -- 1.31166 1.32313 1.42284 1.42414 1.42696 Alpha virt. eigenvalues -- 1.44789 1.45991 1.47916 1.48322 1.50281 Alpha virt. eigenvalues -- 1.66852 1.68402 1.75843 1.76382 1.80050 Alpha virt. eigenvalues -- 1.83013 1.86020 1.88599 1.90387 1.93562 Alpha virt. eigenvalues -- 1.97235 1.99222 2.02733 2.04793 2.06186 Alpha virt. eigenvalues -- 2.13660 2.13843 2.14878 2.17773 2.24119 Alpha virt. eigenvalues -- 2.26918 2.27659 2.28564 2.30018 2.38914 Alpha virt. eigenvalues -- 2.43312 2.50817 2.58728 2.58821 2.59831 Alpha virt. eigenvalues -- 2.64779 2.66673 2.74368 2.74554 2.76962 Alpha virt. eigenvalues -- 2.86459 2.97433 2.97947 3.14761 3.41314 Alpha virt. eigenvalues -- 3.96488 4.07582 4.10318 4.12625 4.22120 Alpha virt. eigenvalues -- 4.31084 4.33707 4.49416 4.70704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.391433 0.314035 -0.123590 0.010656 -0.000112 -0.000013 2 C 0.314035 4.556851 0.275485 -0.028850 0.006912 0.000087 3 C -0.123590 0.275485 5.003430 0.488188 -0.021839 -0.035663 4 C 0.010656 -0.028850 0.488188 5.028934 0.488234 -0.029773 5 C -0.000112 0.006912 -0.021839 0.488234 4.909123 0.534646 6 C -0.000013 0.000087 -0.035663 -0.029773 0.534646 4.854406 7 C -0.000155 0.004467 -0.012557 -0.041316 -0.027152 0.548266 8 C -0.010159 -0.041501 0.503137 -0.081697 -0.040540 -0.034916 9 H 0.008236 -0.012413 -0.038742 0.005867 0.000311 0.004746 10 H 0.000009 -0.000108 0.003440 0.000733 0.004548 -0.042458 11 H 0.000000 0.000008 0.000671 0.004348 -0.042456 0.359894 12 H 0.000002 -0.000136 0.003420 -0.039946 0.360993 -0.043440 13 H 0.000771 -0.010114 -0.043567 0.354515 -0.043013 0.004273 14 O -0.092751 0.581798 -0.088469 -0.000436 0.001137 -0.000017 15 H 0.349345 -0.019677 0.005264 -0.000136 0.000002 0.000000 16 H 0.347835 -0.017355 0.002416 -0.000338 -0.000005 0.000002 17 H 0.347835 -0.017355 0.002416 -0.000338 -0.000005 0.000002 7 8 9 10 11 12 1 C -0.000155 -0.010159 0.008236 0.000009 0.000000 0.000002 2 C 0.004467 -0.041501 -0.012413 -0.000108 0.000008 -0.000136 3 C -0.012557 0.503137 -0.038742 0.003440 0.000671 0.003420 4 C -0.041316 -0.081697 0.005867 0.000733 0.004348 -0.039946 5 C -0.027152 -0.040540 0.000311 0.004548 -0.042456 0.360993 6 C 0.548266 -0.034916 0.004746 -0.042458 0.359894 -0.043440 7 C 4.863896 0.520416 -0.045664 0.359420 -0.042389 0.004551 8 C 0.520416 5.038154 0.352237 -0.039553 0.004784 0.000788 9 H -0.045664 0.352237 0.593978 -0.005408 -0.000177 0.000017 10 H 0.359420 -0.039553 -0.005408 0.589053 -0.005425 -0.000175 11 H -0.042389 0.004784 -0.000177 -0.005425 0.588472 -0.005360 12 H 0.004551 0.000788 0.000017 -0.000175 -0.005360 0.585394 13 H 0.000292 0.006041 -0.000158 0.000017 -0.000154 -0.004617 14 O -0.000064 0.004343 0.000050 0.000000 0.000000 0.000003 15 H 0.000001 0.000152 -0.000087 0.000000 0.000000 0.000000 16 H 0.000085 0.000340 0.001197 -0.000005 0.000000 0.000000 17 H 0.000085 0.000340 0.001197 -0.000005 0.000000 0.000000 13 14 15 16 17 1 C 0.000771 -0.092751 0.349345 0.347835 0.347835 2 C -0.010114 0.581798 -0.019677 -0.017355 -0.017355 3 C -0.043567 -0.088469 0.005264 0.002416 0.002416 4 C 0.354515 -0.000436 -0.000136 -0.000338 -0.000338 5 C -0.043013 0.001137 0.000002 -0.000005 -0.000005 6 C 0.004273 -0.000017 0.000000 0.000002 0.000002 7 C 0.000292 -0.000064 0.000001 0.000085 0.000085 8 C 0.006041 0.004343 0.000152 0.000340 0.000340 9 H -0.000158 0.000050 -0.000087 0.001197 0.001197 10 H 0.000017 0.000000 0.000000 -0.000005 -0.000005 11 H -0.000154 0.000000 0.000000 0.000000 0.000000 12 H -0.004617 0.000003 0.000000 0.000000 0.000000 13 H 0.553256 0.017554 -0.000018 -0.000021 -0.000021 14 O 0.017554 8.019516 0.006653 0.001429 0.001429 15 H -0.000018 0.006653 0.519388 -0.021318 -0.021318 16 H -0.000021 0.001429 -0.021318 0.544170 -0.029139 17 H -0.000021 0.001429 -0.021318 -0.029139 0.544170 Mulliken charges: 1 1 C -0.543376 2 C 0.407865 3 C 0.076559 4 C -0.158644 5 C -0.130783 6 C -0.120043 7 C -0.132182 8 C -0.182367 9 H 0.134814 10 H 0.135916 11 H 0.137783 12 H 0.138506 13 H 0.164966 14 O -0.452177 15 H 0.181751 16 H 0.170706 17 H 0.170706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020212 2 C 0.407865 3 C 0.076559 4 C 0.006322 5 C 0.007723 6 C 0.017740 7 C 0.003733 8 C -0.047553 14 O -0.452177 Electronic spatial extent (au): = 1237.2969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7969 Y= -2.3983 Z= 0.0000 Tot= 2.9968 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0926 YY= -53.3083 ZZ= -54.0970 XY= 5.2975 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4067 YY= -1.8090 ZZ= -2.5977 XY= 5.2975 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.1224 YYY= -22.9957 ZZZ= 0.0000 XYY= 10.2670 XXY= -2.0515 XXZ= 0.0000 XZZ= 1.0155 YZZ= 8.8470 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -452.0655 YYYY= -1075.0771 ZZZZ= -60.0672 XXXY= -90.4146 XXXZ= 0.0000 YYYX= -58.9345 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -250.9526 XXZZ= -92.4653 YYZZ= -200.5933 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -32.5944 N-N= 4.004783920229D+02 E-N=-1.694964965923D+03 KE= 3.812176053857D+02 Symmetry A' KE= 3.691764996606D+02 Symmetry A" KE= 1.204110572516D+01 B after Tr= -0.004628 0.000000 -0.007992 Rot= 0.999999 0.000000 0.001132 0.000000 Ang= 0.13 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,7,A9,8,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.52070747 B2=1.49994307 B3=1.40395103 B4=1.3912382 B5=1.39836423 B6=1.39606053 B7=1.39483499 B8=1.08576339 B9=1.0865801 B10=1.08685102 B11=1.08667586 B12=1.08516713 B13=1.22175564 B14=1.09127323 B15=1.09661169 B16=1.09661169 A1=118.92352792 A2=118.12920708 A3=120.51229584 A4=119.99755252 A5=119.98478567 A6=120.01316736 A7=119.29195124 A8=120.12212329 A9=119.96407396 A10=120.04050413 A11=121.33848296 A12=120.41593116 A13=108.62573539 A14=111.12483254 A15=111.12483254 D1=180. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=180. D11=180. D12=180. D13=-59.70594507 D14=59.70594507 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C8H8O1\AVANAARTSEN\27-Jan-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\1-Phenylethanone\\ 0,1\C,0.0039146889,-0.0000000133,0.0587249727\C,0.0216882401,0.0000000 006,1.5793285748\C,1.3429263966,-0.0000000003,2.2893700876\C,1.3398720 167,0.0000000127,3.6933177925\C,2.5369122809,0.0000000124,4.4022876945 \C,3.7555996246,-0.0000000008,3.7165591142\C,3.7706887269,-0.000000013 7,2.3205801278\C,2.5704979767,-0.0000000135,1.6098714558\H,2.595898343 ,-0.0000000236,0.5244052116\H,4.7163733944,-0.000000024,1.7854756322\H ,4.6912586277,-0.000000001,4.2695395591\H,2.5241104217,0.0000000225,5. 4888881452\H,0.3819448731,0.0000000228,4.2031837451\O,-1.0246194549,0. 0000000124,2.2101431621\H,-1.034206112,-0.0000000105,-0.2777010609\H,0 .5152582583,0.8832351291,-0.3424989506\H,0.5152582483,-0.8832351688,-0 .3424989343\\Version=EM64L-G09RevD.01\State=1-A'\HF=-384.8959909\RMSD= 8.735e-09\RMSF=3.572e-05\Dipole=1.1242867,0.,-0.3551186\Quadrupole=-3. 2980098,-1.9313425,5.2293523,0.,1.634766,0.\PG=CS [SG(C8H6O1),X(H2)]\\ @ SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 3 minutes 24.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 27 13:00:30 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=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: "/scratch/webmo-13362/324319/Gau-2292.chk" ---------------- 1-Phenylethanone ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.009251002,-0.0000000128,0.0552263645 C,0,0.0270245533,0.0000000011,1.5758299666 C,0,1.3482627098,0.0000000002,2.2858714795 C,0,1.3452083299,0.0000000131,3.6898191844 C,0,2.5422485941,0.0000000129,4.3987890864 C,0,3.7609359378,-0.0000000003,3.713060506 C,0,3.7760250401,-0.0000000132,2.3170815196 C,0,2.5758342899,-0.000000013,1.6063728476 H,0,2.6012346562,-0.0000000231,0.5209066034 H,0,4.7217097076,-0.0000000235,1.781977024 H,0,4.6965949409,-0.0000000005,4.266040951 H,0,2.5294467349,0.000000023,5.4853895371 H,0,0.3872811863,0.0000000233,4.199685137 O,0,-1.0192831417,0.0000000128,2.206644554 H,0,-1.0288697988,-0.00000001,-0.2811996691 H,0,0.5205945715,0.8832351296,-0.3459975587 H,0,0.5205945615,-0.8832351683,-0.3459975424 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5207 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0913 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0966 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0966 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4999 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2218 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.404 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4031 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3912 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0852 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3984 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0867 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3961 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0869 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3948 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0866 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0858 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 108.6257 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 111.1248 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 111.1248 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 109.3166 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 109.3166 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.3021 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.9235 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.4159 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 120.6605 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.1292 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.7803 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.0905 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.5123 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 118.1492 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 121.3385 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.9976 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.9619 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.0405 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.9848 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.0511 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 119.9641 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.0132 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.1221 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.8647 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.4017 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.3064 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 119.292 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -59.7059 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 120.2941 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 59.7059 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -120.2941 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D29 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D34 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 0.009251 0.000000 0.055226 2 6 0 0.027025 0.000000 1.575830 3 6 0 1.348263 0.000000 2.285871 4 6 0 1.345208 0.000000 3.689819 5 6 0 2.542249 0.000000 4.398789 6 6 0 3.760936 0.000000 3.713061 7 6 0 3.776025 0.000000 2.317082 8 6 0 2.575834 0.000000 1.606373 9 1 0 2.601235 0.000000 0.520907 10 1 0 4.721710 0.000000 1.781977 11 1 0 4.696595 0.000000 4.266041 12 1 0 2.529447 0.000000 5.485390 13 1 0 0.387281 0.000000 4.199685 14 8 0 -1.019283 0.000000 2.206645 15 1 0 -1.028870 0.000000 -0.281200 16 1 0 0.520595 0.883235 -0.345998 17 1 0 0.520595 -0.883235 -0.345998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520707 0.000000 3 C 2.601678 1.499943 0.000000 4 C 3.872344 2.491297 1.403951 0.000000 5 C 5.028182 3.780932 2.426937 1.391238 0.000000 6 C 5.239741 4.302307 2.803188 2.415839 1.398364 7 C 4.393697 3.821578 2.427963 2.791644 2.419858 8 C 2.998901 2.548993 1.403086 2.419750 2.792618 9 H 2.633484 2.781981 2.164495 3.408755 3.878331 10 H 5.018858 4.699209 3.410873 3.878224 3.405548 11 H 6.300964 5.389074 3.890039 3.400562 2.158432 12 H 5.986490 4.641850 3.410588 2.150929 1.086676 13 H 4.161664 2.648471 2.141534 1.085167 2.164146 14 O 2.384635 1.221756 2.368871 2.791169 4.182105 15 H 1.091273 2.136228 3.498659 4.626579 5.886865 16 H 1.096612 2.171897 2.896873 4.212827 5.232608 17 H 1.096612 2.171897 2.896873 4.212827 5.232608 6 7 8 9 10 6 C 0.000000 7 C 1.396061 0.000000 8 C 2.417147 1.394835 0.000000 9 H 3.396285 2.146247 1.085763 0.000000 10 H 2.156889 1.086580 2.153049 2.467126 0.000000 11 H 1.086851 2.155433 3.401685 4.291453 2.484191 12 H 2.158174 3.404722 3.879294 4.965002 4.303636 13 H 3.408570 3.876568 3.393381 4.293600 4.963122 14 O 5.011964 4.796580 3.644886 3.993728 5.756678 15 H 6.236694 5.462424 4.069007 3.717665 6.109490 16 H 5.268384 4.297665 2.969152 2.420886 4.791424 17 H 5.268384 4.297665 2.969152 2.420886 4.791424 11 12 13 14 15 11 H 0.000000 12 H 2.486633 0.000000 13 H 4.309825 2.498381 0.000000 14 O 6.075556 4.831527 2.439392 0.000000 15 H 7.311521 6.776073 4.699342 2.487863 0.000000 16 H 6.284106 6.230623 4.632614 3.109230 1.784697 17 H 6.284106 6.230623 4.632614 3.109230 1.784697 16 17 16 H 0.000000 17 H 1.766470 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 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 1.662304 2.213529 0.000000 2 6 0 0.233140 1.693874 0.000000 3 6 0 0.000000 0.212161 0.000000 4 6 0 -1.325960 -0.249259 0.000000 5 6 0 -1.599163 -1.613408 0.000000 6 6 0 -0.548985 -2.536744 0.000000 7 6 0 0.773435 -2.089318 0.000000 8 6 0 1.047237 -0.721620 0.000000 9 1 0 2.080026 -0.386615 0.000000 10 1 0 1.591179 -2.804825 0.000000 11 1 0 -0.761417 -3.602632 0.000000 12 1 0 -2.628856 -1.960678 0.000000 13 1 0 -2.123935 0.486149 0.000000 14 8 0 -0.708206 2.472690 0.000000 15 1 0 1.636482 3.304496 0.000000 16 1 0 2.210059 1.863647 0.883235 17 1 0 2.210059 1.863647 -0.883235 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6806827 1.2105322 0.9161293 Standard basis: 6-31G(d) (6D, 7F) There are 113 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 113 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4783920229 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 6.65D-04 NBF= 113 38 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 113 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/324319/Gau-2292.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') (A") (A") (A') Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -384.895990917 A.U. after 1 cycles NFock= 1 Conv=0.71D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 151 NOA= 32 NOB= 32 NVA= 119 NVB= 119 **** Warning!!: The largest alpha MO coefficient is 0.10482908D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 51. 51 vectors produced by pass 0 Test12= 7.47D-15 1.96D-09 XBig12= 1.47D+02 6.72D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.47D-15 1.96D-09 XBig12= 2.55D+01 1.16D+00. 51 vectors produced by pass 2 Test12= 7.47D-15 1.96D-09 XBig12= 2.06D-01 7.00D-02. 51 vectors produced by pass 3 Test12= 7.47D-15 1.96D-09 XBig12= 4.45D-04 3.10D-03. 51 vectors produced by pass 4 Test12= 7.47D-15 1.96D-09 XBig12= 4.91D-07 1.07D-04. 34 vectors produced by pass 5 Test12= 7.47D-15 1.96D-09 XBig12= 3.30D-10 2.76D-06. 3 vectors produced by pass 6 Test12= 7.47D-15 1.96D-09 XBig12= 2.69D-13 1.33D-07. 2 vectors produced by pass 7 Test12= 7.47D-15 1.96D-09 XBig12= 3.44D-16 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 294 with 51 vectors. Isotropic polarizability for W= 0.000000 80.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13401 -10.27536 -10.20451 -10.20358 -10.20129 Alpha occ. eigenvalues -- -10.20062 -10.19854 -10.19661 -10.18930 -1.03343 Alpha occ. eigenvalues -- -0.86250 -0.77333 -0.75390 -0.73064 -0.63030 Alpha occ. eigenvalues -- -0.61068 -0.55346 -0.51269 -0.46679 -0.45866 Alpha occ. eigenvalues -- -0.44933 -0.44244 -0.42938 -0.41230 -0.39240 Alpha occ. eigenvalues -- -0.37922 -0.36073 -0.35080 -0.34879 -0.26110 Alpha occ. eigenvalues -- -0.25754 -0.24708 Alpha virt. eigenvalues -- -0.05416 -0.00858 0.04081 0.08534 0.11207 Alpha virt. eigenvalues -- 0.14223 0.15319 0.15849 0.16029 0.17881 Alpha virt. eigenvalues -- 0.18486 0.19364 0.22180 0.26775 0.28967 Alpha virt. eigenvalues -- 0.30045 0.31842 0.34906 0.36723 0.47880 Alpha virt. eigenvalues -- 0.50888 0.52036 0.53117 0.53960 0.55453 Alpha virt. eigenvalues -- 0.56540 0.58392 0.58400 0.59837 0.59972 Alpha virt. eigenvalues -- 0.60779 0.61410 0.64671 0.66639 0.67221 Alpha virt. eigenvalues -- 0.69747 0.72838 0.74502 0.77014 0.81912 Alpha virt. eigenvalues -- 0.82284 0.82824 0.84380 0.85948 0.87028 Alpha virt. eigenvalues -- 0.89565 0.90646 0.92950 0.93955 0.96150 Alpha virt. eigenvalues -- 0.98578 1.02722 1.02826 1.05900 1.08580 Alpha virt. eigenvalues -- 1.13101 1.15889 1.18216 1.24532 1.28292 Alpha virt. eigenvalues -- 1.31166 1.32313 1.42284 1.42414 1.42696 Alpha virt. eigenvalues -- 1.44789 1.45991 1.47916 1.48322 1.50281 Alpha virt. eigenvalues -- 1.66852 1.68402 1.75843 1.76382 1.80050 Alpha virt. eigenvalues -- 1.83013 1.86020 1.88599 1.90387 1.93562 Alpha virt. eigenvalues -- 1.97235 1.99222 2.02733 2.04793 2.06186 Alpha virt. eigenvalues -- 2.13660 2.13843 2.14878 2.17773 2.24119 Alpha virt. eigenvalues -- 2.26918 2.27659 2.28564 2.30018 2.38914 Alpha virt. eigenvalues -- 2.43312 2.50817 2.58728 2.58821 2.59831 Alpha virt. eigenvalues -- 2.64779 2.66673 2.74368 2.74554 2.76962 Alpha virt. eigenvalues -- 2.86460 2.97433 2.97947 3.14761 3.41314 Alpha virt. eigenvalues -- 3.96488 4.07582 4.10318 4.12625 4.22120 Alpha virt. eigenvalues -- 4.31084 4.33707 4.49416 4.70704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.391432 0.314035 -0.123590 0.010656 -0.000112 -0.000013 2 C 0.314035 4.556850 0.275486 -0.028850 0.006912 0.000087 3 C -0.123590 0.275486 5.003428 0.488188 -0.021839 -0.035663 4 C 0.010656 -0.028850 0.488188 5.028934 0.488235 -0.029773 5 C -0.000112 0.006912 -0.021839 0.488235 4.909123 0.534646 6 C -0.000013 0.000087 -0.035663 -0.029773 0.534646 4.854406 7 C -0.000155 0.004467 -0.012557 -0.041316 -0.027152 0.548266 8 C -0.010159 -0.041501 0.503137 -0.081697 -0.040540 -0.034916 9 H 0.008236 -0.012413 -0.038742 0.005867 0.000311 0.004746 10 H 0.000009 -0.000108 0.003440 0.000733 0.004548 -0.042458 11 H 0.000000 0.000008 0.000671 0.004348 -0.042456 0.359894 12 H 0.000002 -0.000136 0.003420 -0.039946 0.360993 -0.043440 13 H 0.000771 -0.010114 -0.043567 0.354515 -0.043014 0.004273 14 O -0.092751 0.581798 -0.088469 -0.000436 0.001137 -0.000017 15 H 0.349345 -0.019677 0.005264 -0.000136 0.000002 0.000000 16 H 0.347835 -0.017355 0.002416 -0.000338 -0.000005 0.000002 17 H 0.347835 -0.017355 0.002416 -0.000338 -0.000005 0.000002 7 8 9 10 11 12 1 C -0.000155 -0.010159 0.008236 0.000009 0.000000 0.000002 2 C 0.004467 -0.041501 -0.012413 -0.000108 0.000008 -0.000136 3 C -0.012557 0.503137 -0.038742 0.003440 0.000671 0.003420 4 C -0.041316 -0.081697 0.005867 0.000733 0.004348 -0.039946 5 C -0.027152 -0.040540 0.000311 0.004548 -0.042456 0.360993 6 C 0.548266 -0.034916 0.004746 -0.042458 0.359894 -0.043440 7 C 4.863896 0.520416 -0.045665 0.359420 -0.042389 0.004551 8 C 0.520416 5.038155 0.352237 -0.039553 0.004784 0.000788 9 H -0.045665 0.352237 0.593978 -0.005408 -0.000177 0.000017 10 H 0.359420 -0.039553 -0.005408 0.589053 -0.005425 -0.000175 11 H -0.042389 0.004784 -0.000177 -0.005425 0.588472 -0.005360 12 H 0.004551 0.000788 0.000017 -0.000175 -0.005360 0.585394 13 H 0.000292 0.006041 -0.000158 0.000017 -0.000154 -0.004617 14 O -0.000064 0.004343 0.000050 0.000000 0.000000 0.000003 15 H 0.000001 0.000152 -0.000087 0.000000 0.000000 0.000000 16 H 0.000085 0.000340 0.001197 -0.000005 0.000000 0.000000 17 H 0.000085 0.000340 0.001197 -0.000005 0.000000 0.000000 13 14 15 16 17 1 C 0.000771 -0.092751 0.349345 0.347835 0.347835 2 C -0.010114 0.581798 -0.019677 -0.017355 -0.017355 3 C -0.043567 -0.088469 0.005264 0.002416 0.002416 4 C 0.354515 -0.000436 -0.000136 -0.000338 -0.000338 5 C -0.043014 0.001137 0.000002 -0.000005 -0.000005 6 C 0.004273 -0.000017 0.000000 0.000002 0.000002 7 C 0.000292 -0.000064 0.000001 0.000085 0.000085 8 C 0.006041 0.004343 0.000152 0.000340 0.000340 9 H -0.000158 0.000050 -0.000087 0.001197 0.001197 10 H 0.000017 0.000000 0.000000 -0.000005 -0.000005 11 H -0.000154 0.000000 0.000000 0.000000 0.000000 12 H -0.004617 0.000003 0.000000 0.000000 0.000000 13 H 0.553256 0.017554 -0.000018 -0.000021 -0.000021 14 O 0.017554 8.019518 0.006653 0.001429 0.001429 15 H -0.000018 0.006653 0.519389 -0.021318 -0.021318 16 H -0.000021 0.001429 -0.021318 0.544170 -0.029139 17 H -0.000021 0.001429 -0.021318 -0.029139 0.544170 Mulliken charges: 1 1 C -0.543375 2 C 0.407866 3 C 0.076560 4 C -0.158644 5 C -0.130783 6 C -0.120043 7 C -0.132182 8 C -0.182367 9 H 0.134814 10 H 0.135916 11 H 0.137783 12 H 0.138506 13 H 0.164966 14 O -0.452179 15 H 0.181751 16 H 0.170706 17 H 0.170706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020212 2 C 0.407866 3 C 0.076560 4 C 0.006322 5 C 0.007723 6 C 0.017740 7 C 0.003733 8 C -0.047553 14 O -0.452179 APT charges: 1 1 C -0.110877 2 C 0.955631 3 C -0.272431 4 C -0.004913 5 C -0.040758 6 C 0.028830 7 C -0.059595 8 C 0.015284 9 H 0.032584 10 H 0.016914 11 H 0.020008 12 H 0.016604 13 H 0.071453 14 O -0.706829 15 H 0.012713 16 H 0.012691 17 H 0.012691 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.072782 2 C 0.955631 3 C -0.272431 4 C 0.066540 5 C -0.024154 6 C 0.048838 7 C -0.042680 8 C 0.047868 14 O -0.706829 Electronic spatial extent (au): = 1237.2969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7969 Y= -2.3984 Z= 0.0000 Tot= 2.9968 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0926 YY= -53.3083 ZZ= -54.0970 XY= 5.2976 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4067 YY= -1.8090 ZZ= -2.5977 XY= 5.2976 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.1224 YYY= -22.9958 ZZZ= 0.0000 XYY= 10.2670 XXY= -2.0515 XXZ= 0.0000 XZZ= 1.0155 YZZ= 8.8470 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -452.0655 YYYY= -1075.0774 ZZZZ= -60.0672 XXXY= -90.4146 XXXZ= 0.0000 YYYX= -58.9345 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -250.9527 XXZZ= -92.4653 YYZZ= -200.5933 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -32.5944 N-N= 4.004783920229D+02 E-N=-1.694964967231D+03 KE= 3.812176079687D+02 Symmetry A' KE= 3.691765011910D+02 Symmetry A" KE= 1.204110677771D+01 Exact polarizability: 92.402 4.517 113.808 0.000 0.000 35.581 Approx polarizability: 156.084 -7.536 180.091 0.000 0.000 53.732 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 --- -0.0013 -0.0012 -0.0003 4.0023 7.4353 8.6971 Low frequencies --- 65.2923 155.0920 162.8389 Diagonal vibrational polarizability: 2.9948680 9.2944009 24.3394062 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 -- 65.2233 155.0912 162.8376 Red. masses -- 3.9813 3.9148 1.0689 Frc consts -- 0.0100 0.0555 0.0167 IR Inten -- 3.2321 0.0808 0.2029 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.29 0.00 0.00 -0.11 0.00 0.00 -0.01 2 6 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.02 3 6 0.00 0.00 -0.02 0.00 0.00 0.26 0.00 0.00 0.03 4 6 0.00 0.00 0.13 0.00 0.00 0.22 0.00 0.00 0.01 5 6 0.00 0.00 0.17 0.00 0.00 -0.03 0.00 0.00 -0.01 6 6 0.00 0.00 0.02 0.00 0.00 -0.24 0.00 0.00 -0.01 7 6 0.00 0.00 -0.15 0.00 0.00 -0.07 0.00 0.00 0.01 8 6 0.00 0.00 -0.15 0.00 0.00 0.20 0.00 0.00 0.03 9 1 0.00 0.00 -0.27 0.00 0.00 0.28 0.00 0.00 0.04 10 1 0.00 0.00 -0.27 0.00 0.00 -0.18 0.00 0.00 0.00 11 1 0.00 0.00 0.04 0.00 0.00 -0.51 0.00 0.00 -0.03 12 1 0.00 0.00 0.31 0.00 0.00 -0.12 0.00 0.00 -0.02 13 1 0.00 0.00 0.23 0.00 0.00 0.28 0.00 0.00 0.01 14 8 0.00 0.00 -0.27 0.00 0.00 -0.16 0.00 0.00 -0.04 15 1 0.00 0.00 0.36 0.00 0.00 -0.41 0.00 0.00 0.52 16 1 -0.17 -0.07 0.36 0.01 0.24 -0.02 0.24 -0.44 -0.33 17 1 0.17 0.07 0.36 -0.01 -0.24 -0.02 -0.24 0.44 -0.33 4 5 6 A' A' A" Frequencies -- 217.7551 365.7056 416.1552 Red. masses -- 3.8673 4.4866 2.9766 Frc consts -- 0.1080 0.3535 0.3037 IR Inten -- 4.7709 0.8196 0.0028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.26 0.00 0.04 0.28 0.00 0.00 0.00 0.01 2 6 0.05 -0.02 0.00 0.07 0.09 0.00 0.00 0.00 -0.05 3 6 0.17 -0.04 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 4 6 0.13 0.07 0.00 -0.05 -0.14 0.00 0.00 0.00 0.23 5 6 -0.03 0.12 0.00 -0.01 -0.18 0.00 0.00 0.00 -0.18 6 6 -0.12 0.01 0.00 -0.02 -0.19 0.00 0.00 0.00 -0.04 7 6 -0.07 -0.11 0.00 -0.06 -0.10 0.00 0.00 0.00 0.23 8 6 0.09 -0.14 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.18 9 1 0.13 -0.23 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.42 10 1 -0.15 -0.21 0.00 0.00 -0.03 0.00 0.00 0.00 0.47 11 1 -0.22 0.03 0.00 0.01 -0.20 0.00 0.00 0.00 -0.09 12 1 -0.07 0.23 0.00 -0.01 -0.17 0.00 0.00 0.00 -0.38 13 1 0.22 0.17 0.00 -0.14 -0.23 0.00 0.00 0.00 0.51 14 8 -0.09 -0.18 0.00 0.17 0.20 0.00 0.00 0.00 0.01 15 1 -0.30 0.26 0.00 -0.25 0.28 0.00 0.00 0.00 0.06 16 1 0.01 0.37 0.00 0.13 0.43 0.00 -0.06 -0.04 0.03 17 1 0.01 0.37 0.00 0.13 0.43 0.00 0.06 0.04 0.03 7 8 9 A" A' A' Frequencies -- 431.8887 466.1725 594.8419 Red. masses -- 3.4009 4.5524 4.3996 Frc consts -- 0.3738 0.5829 0.9172 IR Inten -- 0.0043 0.7059 25.7901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.10 -0.10 0.00 0.30 0.06 0.00 2 6 0.00 0.00 0.20 -0.15 0.20 0.00 0.07 0.18 0.00 3 6 0.00 0.00 0.25 0.14 0.05 0.00 0.01 0.14 0.00 4 6 0.00 0.00 -0.05 0.20 -0.01 0.00 0.04 -0.04 0.00 5 6 0.00 0.00 -0.17 0.08 0.00 0.00 0.03 -0.07 0.00 6 6 0.00 0.00 0.21 -0.05 -0.12 0.00 -0.03 -0.14 0.00 7 6 0.00 0.00 -0.09 -0.04 -0.14 0.00 -0.11 0.05 0.00 8 6 0.00 0.00 -0.15 0.08 -0.13 0.00 -0.12 0.07 0.00 9 1 0.00 0.00 -0.39 0.14 -0.31 0.00 -0.08 -0.03 0.00 10 1 0.00 0.00 -0.22 -0.06 -0.17 0.00 -0.01 0.16 0.00 11 1 0.00 0.00 0.45 -0.14 -0.10 0.00 0.03 -0.15 0.00 12 1 0.00 0.00 -0.40 0.03 0.15 0.00 0.00 0.02 0.00 13 1 0.00 0.00 -0.19 0.20 -0.01 0.00 -0.07 -0.16 0.00 14 8 0.00 0.00 -0.08 -0.12 0.26 0.00 -0.21 -0.16 0.00 15 1 0.00 0.00 -0.21 0.34 -0.09 0.00 0.72 0.07 0.00 16 1 0.20 0.14 -0.09 -0.24 -0.34 -0.01 0.18 -0.15 -0.01 17 1 -0.20 -0.14 -0.09 -0.24 -0.34 0.01 0.18 -0.15 0.01 10 11 12 A" A' A" Frequencies -- 603.7022 632.1439 707.1081 Red. masses -- 2.4972 6.3988 1.9196 Frc consts -- 0.5362 1.5066 0.5655 IR Inten -- 8.6590 1.0410 25.8158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.02 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.27 0.01 0.02 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 -0.14 -0.14 0.04 0.00 0.00 0.00 0.13 4 6 0.00 0.00 -0.06 -0.16 0.27 0.00 0.00 0.00 -0.09 5 6 0.00 0.00 0.08 0.29 0.20 0.00 0.00 0.00 0.15 6 6 0.00 0.00 -0.11 0.14 -0.04 0.00 0.00 0.00 -0.08 7 6 0.00 0.00 0.09 0.17 -0.29 0.00 0.00 0.00 0.15 8 6 0.00 0.00 -0.08 -0.27 -0.18 0.00 0.00 0.00 -0.09 9 1 0.00 0.00 0.11 -0.32 -0.02 0.00 0.00 0.00 -0.53 10 1 0.00 0.00 0.34 0.30 -0.15 0.00 0.00 0.00 -0.18 11 1 0.00 0.00 -0.08 -0.27 0.04 0.00 0.00 0.00 -0.58 12 1 0.00 0.00 0.33 0.34 0.04 0.00 0.00 0.00 -0.16 13 1 0.00 0.00 0.14 -0.28 0.14 0.00 0.00 0.00 -0.49 14 8 0.00 0.00 -0.08 -0.04 -0.03 0.00 0.00 0.00 0.01 15 1 0.00 0.00 -0.29 0.06 0.02 0.00 0.00 0.00 0.02 16 1 0.43 0.22 -0.16 0.00 -0.01 0.00 -0.05 -0.02 0.02 17 1 -0.43 -0.22 -0.16 0.00 -0.01 0.00 0.05 0.02 0.02 13 14 15 A' A" A" Frequencies -- 743.5069 779.5487 867.4544 Red. masses -- 5.0905 1.6613 1.2481 Frc consts -- 1.6580 0.5948 0.5533 IR Inten -- 0.5133 29.4411 0.1452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.09 0.00 0.00 0.00 0.03 0.00 0.00 0.00 2 6 0.06 -0.11 0.00 0.00 0.00 0.04 0.00 0.00 0.00 3 6 0.03 0.17 0.00 0.00 0.00 -0.17 0.00 0.00 -0.01 4 6 0.20 0.04 0.00 0.00 0.00 0.08 0.00 0.00 0.07 5 6 0.23 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.08 6 6 -0.04 -0.22 0.00 0.00 0.00 0.11 0.00 0.00 0.02 7 6 -0.20 0.14 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 8 6 -0.18 0.12 0.00 0.00 0.00 0.09 0.00 0.00 -0.08 9 1 -0.13 -0.04 0.00 0.00 0.00 -0.17 0.00 0.00 0.52 10 1 0.01 0.38 0.00 0.00 0.00 -0.59 0.00 0.00 0.46 11 1 -0.03 -0.22 0.00 0.00 0.00 -0.47 0.00 0.00 -0.10 12 1 0.13 0.33 0.00 0.00 0.00 -0.51 0.00 0.00 -0.56 13 1 0.08 -0.10 0.00 0.00 0.00 -0.06 0.00 0.00 -0.42 14 8 0.12 -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 -0.48 -0.10 0.00 0.00 0.00 -0.09 0.00 0.00 0.01 16 1 -0.13 0.03 0.01 0.16 0.07 -0.05 0.00 0.00 0.00 17 1 -0.13 0.03 -0.01 -0.16 -0.07 -0.05 0.00 0.00 0.00 16 17 18 A" A' A" Frequencies -- 945.7134 966.0172 984.8746 Red. masses -- 1.3464 2.2358 1.3422 Frc consts -- 0.7095 1.2293 0.7671 IR Inten -- 2.1213 30.8241 0.3392 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.18 -0.08 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.01 -0.16 -0.10 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.04 -0.03 -0.05 0.00 0.00 0.00 0.02 4 6 0.00 0.00 -0.06 0.06 -0.01 0.00 0.00 0.00 -0.10 5 6 0.00 0.00 -0.04 0.08 0.05 0.00 0.00 0.00 0.04 6 6 0.00 0.00 0.10 -0.03 -0.02 0.00 0.00 0.00 0.06 7 6 0.00 0.00 0.04 -0.03 0.02 0.00 0.00 0.00 -0.10 8 6 0.00 0.00 -0.11 0.02 0.01 0.00 0.00 0.00 0.07 9 1 0.00 0.00 0.62 0.00 0.06 0.00 0.00 0.00 -0.39 10 1 0.00 0.00 -0.25 -0.04 0.01 0.00 0.00 0.00 0.58 11 1 0.00 0.00 -0.55 -0.10 0.00 0.00 0.00 0.00 -0.39 12 1 0.00 0.00 0.20 0.04 0.15 0.00 0.00 0.00 -0.21 13 1 0.00 0.00 0.38 0.07 0.00 0.00 0.00 0.00 0.53 14 8 0.00 0.00 0.00 -0.08 0.08 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.06 -0.45 -0.09 0.00 0.00 0.00 0.01 16 1 -0.10 -0.03 0.03 0.40 0.39 0.05 -0.03 -0.01 0.01 17 1 0.10 0.03 0.03 0.40 0.39 -0.05 0.03 0.01 0.01 19 20 21 A" A' A' Frequencies -- 1009.5394 1019.0219 1053.2282 Red. masses -- 1.2789 6.1723 2.5143 Frc consts -- 0.7679 3.7763 1.6433 IR Inten -- 0.3992 0.7976 3.3902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.05 0.00 2 6 0.00 0.00 -0.02 0.00 0.01 0.00 -0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 -0.07 0.00 4 6 0.00 0.00 0.08 0.32 -0.25 0.00 -0.06 -0.05 0.00 5 6 0.00 0.00 -0.10 -0.07 -0.01 0.00 0.22 0.00 0.00 6 6 0.00 0.00 0.07 0.07 0.36 0.00 0.02 0.15 0.00 7 6 0.00 0.00 -0.05 0.06 -0.04 0.00 -0.20 0.08 0.00 8 6 0.00 0.00 0.01 -0.38 -0.11 0.00 0.04 -0.07 0.00 9 1 0.00 0.00 -0.15 -0.43 -0.01 0.00 0.13 -0.34 0.00 10 1 0.00 0.00 0.33 0.08 0.00 0.00 -0.45 -0.19 0.00 11 1 0.00 0.00 -0.46 0.06 0.38 0.00 0.01 0.17 0.00 12 1 0.00 0.00 0.60 -0.07 0.05 0.00 0.35 -0.33 0.00 13 1 0.00 0.00 -0.51 0.36 -0.22 0.00 -0.29 -0.31 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 1 0.00 0.00 -0.05 -0.06 -0.01 0.00 0.19 0.05 0.00 16 1 0.09 0.03 -0.02 0.02 0.02 0.00 -0.04 -0.08 -0.02 17 1 -0.09 -0.03 -0.02 0.02 0.02 0.00 -0.04 -0.08 0.02 22 23 24 A" A' A' Frequencies -- 1057.0900 1100.8563 1116.0715 Red. masses -- 1.8639 2.1511 1.5420 Frc consts -- 1.2271 1.5360 1.1317 IR Inten -- 1.4240 1.1489 5.1042 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 -0.02 -0.13 0.00 -0.01 0.04 0.00 2 6 0.00 0.00 -0.21 0.09 0.09 0.00 -0.01 -0.02 0.00 3 6 0.00 0.00 0.07 0.04 0.22 0.00 -0.05 0.00 0.00 4 6 0.00 0.00 -0.03 -0.05 -0.02 0.00 0.03 -0.10 0.00 5 6 0.00 0.00 0.01 -0.03 -0.04 0.00 0.06 0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.06 0.00 -0.08 0.00 0.00 7 6 0.00 0.00 0.00 0.02 -0.08 0.00 0.06 -0.06 0.00 8 6 0.00 0.00 -0.02 0.05 0.01 0.00 0.06 0.10 0.00 9 1 0.00 0.00 0.14 0.12 -0.18 0.00 -0.06 0.47 0.00 10 1 0.00 0.00 -0.04 -0.16 -0.29 0.00 -0.05 -0.20 0.00 11 1 0.00 0.00 0.02 -0.08 0.07 0.00 -0.53 0.09 0.00 12 1 0.00 0.00 -0.07 0.02 -0.20 0.00 -0.04 0.34 0.00 13 1 0.00 0.00 0.18 -0.36 -0.35 0.00 -0.24 -0.41 0.00 14 8 0.00 0.00 0.04 -0.03 -0.03 0.00 0.02 -0.01 0.00 15 1 0.00 0.00 -0.32 -0.57 -0.14 0.00 0.18 0.04 0.00 16 1 0.58 0.17 -0.15 0.07 0.19 0.06 -0.05 -0.08 -0.02 17 1 -0.58 -0.17 -0.15 0.07 0.19 -0.06 -0.05 -0.08 0.02 25 26 27 A' A' A' Frequencies -- 1194.0614 1211.9591 1290.3398 Red. masses -- 1.1048 1.1446 3.6189 Frc consts -- 0.9281 0.9906 3.5501 IR Inten -- 0.5738 14.1264 185.2151 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.11 0.00 2 6 -0.01 -0.01 0.00 0.02 0.02 0.00 -0.21 -0.28 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.28 0.00 4 6 -0.01 -0.01 0.00 0.03 0.03 0.00 0.05 0.06 0.00 5 6 -0.02 0.05 0.00 0.02 -0.04 0.00 -0.06 -0.05 0.00 6 6 0.06 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 7 6 -0.03 -0.02 0.00 -0.04 -0.05 0.00 0.04 -0.07 0.00 8 6 -0.01 -0.01 0.00 -0.01 0.06 0.00 0.00 0.05 0.00 9 1 -0.03 0.08 0.00 -0.16 0.50 0.00 0.14 -0.36 0.00 10 1 -0.26 -0.29 0.00 -0.39 -0.45 0.00 -0.14 -0.29 0.00 11 1 0.67 -0.13 0.00 0.07 -0.02 0.00 0.06 -0.01 0.00 12 1 -0.18 0.53 0.00 0.12 -0.34 0.00 0.02 -0.30 0.00 13 1 -0.17 -0.18 0.00 0.32 0.34 0.00 -0.04 -0.03 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 15 1 0.02 0.00 0.00 -0.03 -0.01 0.00 0.55 0.12 0.00 16 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.13 -0.11 -0.14 17 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.13 -0.11 0.14 28 29 30 A' A' A' Frequencies -- 1351.1146 1368.3485 1410.5496 Red. masses -- 1.8182 3.0887 1.3170 Frc consts -- 1.9556 3.4073 1.5439 IR Inten -- 5.9593 2.7532 43.0150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.01 0.00 0.00 0.14 0.06 0.00 2 6 -0.03 -0.03 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 3 6 0.21 -0.04 0.00 0.09 -0.02 0.00 0.01 0.01 0.00 4 6 -0.03 0.01 0.00 -0.13 -0.18 0.00 0.01 0.01 0.00 5 6 -0.05 0.09 0.00 -0.03 0.14 0.00 -0.01 0.01 0.00 6 6 0.03 -0.01 0.00 0.21 -0.03 0.00 -0.01 0.00 0.00 7 6 -0.08 -0.06 0.00 -0.09 -0.11 0.00 0.00 -0.01 0.00 8 6 -0.04 0.02 0.00 -0.05 0.20 0.00 0.00 0.01 0.00 9 1 -0.20 0.49 0.00 0.20 -0.53 0.00 -0.01 0.04 0.00 10 1 0.23 0.30 0.00 -0.06 -0.07 0.00 0.03 0.02 0.00 11 1 0.14 -0.03 0.00 -0.41 0.09 0.00 0.07 -0.02 0.00 12 1 0.12 -0.44 0.00 -0.04 0.17 0.00 0.03 -0.10 0.00 13 1 -0.35 -0.34 0.00 0.36 0.36 0.00 -0.05 -0.06 0.00 14 8 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 15 1 0.13 -0.01 0.00 -0.06 0.00 0.00 -0.50 0.04 0.00 16 1 0.08 0.05 -0.03 -0.03 -0.03 0.02 -0.47 -0.27 0.23 17 1 0.08 0.05 0.03 -0.03 -0.03 -0.02 -0.47 -0.27 -0.23 31 32 33 A' A' A" Frequencies -- 1495.5751 1498.8256 1508.0961 Red. masses -- 2.1942 1.0690 1.0483 Frc consts -- 2.8916 1.4150 1.4047 IR Inten -- 18.0842 8.9794 9.4327 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.01 -0.05 0.00 0.00 0.00 -0.06 2 6 -0.01 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.02 3 6 0.16 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.04 0.10 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.03 -0.13 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 6 6 0.12 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 7 6 0.03 0.14 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.08 -0.07 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 9 1 -0.16 0.12 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 10 1 -0.36 -0.28 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 11 1 -0.61 0.11 0.00 -0.07 0.02 0.00 0.00 0.00 0.00 12 1 -0.21 0.33 0.00 -0.03 0.05 0.00 0.00 0.00 0.00 13 1 -0.20 -0.06 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 14 8 -0.02 0.03 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 15 1 -0.13 0.01 0.00 0.41 -0.03 0.00 0.00 0.00 0.73 16 1 0.04 -0.12 -0.06 -0.31 0.42 0.37 0.14 0.46 0.06 17 1 0.04 -0.12 0.06 -0.31 0.42 -0.37 -0.14 -0.46 0.06 34 35 36 A' A' A' Frequencies -- 1540.2372 1639.1155 1658.8940 Red. masses -- 2.1721 5.4431 5.4606 Frc consts -- 3.0360 8.6161 8.8537 IR Inten -- 0.8318 8.0311 20.2513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.01 0.04 0.00 -0.03 0.05 0.00 0.02 -0.04 0.00 3 6 -0.04 -0.13 0.00 -0.28 0.05 0.00 0.01 0.20 0.00 4 6 0.12 0.05 0.00 0.20 0.09 0.00 -0.12 -0.27 0.00 5 6 -0.09 0.13 0.00 -0.18 0.06 0.00 -0.03 0.30 0.00 6 6 -0.01 -0.10 0.00 0.36 -0.05 0.00 0.00 -0.14 0.00 7 6 0.11 0.08 0.00 -0.23 -0.04 0.00 0.11 0.25 0.00 8 6 -0.08 0.09 0.00 0.16 -0.13 0.00 0.04 -0.30 0.00 9 1 0.10 -0.48 0.00 0.02 0.34 0.00 -0.19 0.38 0.00 10 1 -0.27 -0.38 0.00 0.02 0.28 0.00 -0.28 -0.18 0.00 11 1 -0.04 -0.11 0.00 -0.51 0.13 0.00 -0.06 -0.15 0.00 12 1 0.11 -0.48 0.00 -0.13 -0.16 0.00 0.19 -0.32 0.00 13 1 -0.24 -0.36 0.00 -0.10 -0.26 0.00 0.32 0.19 0.00 14 8 0.00 0.00 0.00 0.04 -0.04 0.00 -0.01 0.01 0.00 15 1 0.02 -0.01 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 16 1 0.01 0.04 0.01 0.03 -0.02 -0.03 -0.02 -0.01 0.00 17 1 0.01 0.04 -0.01 0.03 -0.02 0.03 -0.02 -0.01 0.00 37 38 39 A' A' A" Frequencies -- 1779.1564 3053.4067 3112.7282 Red. masses -- 10.7334 1.0383 1.1000 Frc consts -- 20.0177 5.7033 6.2795 IR Inten -- 160.9082 2.8600 10.0518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 -0.05 0.00 0.00 0.00 0.00 0.09 2 6 0.58 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.11 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 -0.04 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 10 1 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.37 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.30 0.01 0.00 -0.02 0.37 0.00 0.00 0.00 0.02 16 1 -0.18 0.04 0.10 0.32 -0.21 0.53 -0.36 0.23 -0.56 17 1 -0.18 0.04 -0.10 0.32 -0.21 -0.53 0.36 -0.23 -0.56 40 41 42 A' A' A' Frequencies -- 3169.7859 3185.2768 3195.6137 Red. masses -- 1.1012 1.0854 1.0889 Frc consts -- 6.5191 6.4882 6.5515 IR Inten -- 11.9217 0.0825 10.1409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.04 0.01 0.00 -0.05 -0.02 0.00 6 6 0.00 0.00 0.00 -0.01 -0.05 0.00 0.01 0.01 0.00 7 6 0.00 0.00 0.00 -0.03 0.03 0.00 -0.04 0.03 0.00 8 6 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.01 0.00 9 1 -0.04 -0.01 0.00 -0.19 -0.06 0.00 -0.35 -0.11 0.00 10 1 0.01 -0.01 0.00 0.40 -0.35 0.00 0.47 -0.41 0.00 11 1 0.00 0.00 0.00 0.13 0.65 0.00 -0.03 -0.12 0.00 12 1 0.00 0.00 0.00 -0.44 -0.15 0.00 0.62 0.21 0.00 13 1 0.00 0.00 0.00 0.07 -0.06 0.00 -0.11 0.10 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 -0.93 0.00 0.00 0.02 0.00 0.00 0.02 0.00 16 1 0.12 -0.07 0.21 0.00 0.00 -0.01 -0.01 0.00 -0.01 17 1 0.12 -0.07 -0.21 0.00 0.00 0.01 -0.01 0.00 0.01 43 44 45 A' A' A' Frequencies -- 3205.6204 3214.5860 3226.5879 Red. masses -- 1.0926 1.0953 1.0928 Frc consts -- 6.6154 6.6686 6.7033 IR Inten -- 27.4439 14.8642 5.3458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.06 -0.06 0.00 5 6 -0.04 -0.01 0.00 0.01 0.00 0.00 0.02 0.01 0.00 6 6 -0.01 -0.06 0.00 0.01 0.03 0.00 0.00 0.01 0.00 7 6 0.01 0.00 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 8 6 -0.04 -0.01 0.00 -0.06 -0.02 0.00 0.00 0.00 0.00 9 1 0.52 0.17 0.00 0.68 0.23 0.00 0.03 0.01 0.00 10 1 -0.09 0.07 0.00 0.41 -0.36 0.00 0.05 -0.04 0.00 11 1 0.12 0.62 0.00 -0.07 -0.35 0.00 -0.02 -0.09 0.00 12 1 0.47 0.16 0.00 -0.15 -0.05 0.00 -0.25 -0.09 0.00 13 1 -0.14 0.12 0.00 0.10 -0.09 0.00 -0.71 0.64 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 17 1 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 120.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 490.327847 1490.865980 1969.963419 X 0.217451 0.976071 0.000000 Y 0.976071 -0.217451 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17664 0.05810 0.04397 Rotational constants (GHZ): 3.68068 1.21053 0.91613 Zero-point vibrational energy 363493.8 (Joules/Mol) 86.87711 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.84 223.14 234.29 313.30 526.17 (Kelvin) 598.75 621.39 670.72 855.84 868.59 909.51 1017.37 1069.74 1121.60 1248.07 1360.67 1389.88 1417.01 1452.50 1466.14 1515.36 1520.91 1583.88 1605.78 1717.99 1743.74 1856.51 1943.95 1968.75 2029.46 2151.80 2156.47 2169.81 2216.06 2358.32 2386.78 2559.81 4393.17 4478.52 4560.61 4582.90 4597.77 4612.17 4625.07 4642.33 Zero-point correction= 0.138447 (Hartree/Particle) Thermal correction to Energy= 0.146255 Thermal correction to Enthalpy= 0.147200 Thermal correction to Gibbs Free Energy= 0.105740 Sum of electronic and zero-point Energies= -384.757543 Sum of electronic and thermal Energies= -384.749735 Sum of electronic and thermal Enthalpies= -384.748791 Sum of electronic and thermal Free Energies= -384.790251 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.777 29.532 87.259 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.263 Rotational 0.889 2.981 28.756 Vibrational 89.999 23.570 18.240 Vibration 1 0.597 1.971 4.293 Vibration 2 0.620 1.897 2.609 Vibration 3 0.623 1.888 2.517 Vibration 4 0.646 1.814 1.978 Vibration 5 0.739 1.543 1.098 Vibration 6 0.779 1.435 0.905 Vibration 7 0.793 1.401 0.853 Vibration 8 0.824 1.325 0.748 Vibration 9 0.953 1.043 0.459 Vibration 10 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.230649D-48 -48.637048 -111.990943 Total V=0 0.110724D+16 15.044243 34.640649 Vib (Bot) 0.103842D-61 -61.983626 -142.722572 Vib (Bot) 1 0.316409D+01 0.500248 1.151864 Vib (Bot) 2 0.130547D+01 0.115766 0.266560 Vib (Bot) 3 0.124042D+01 0.093570 0.215454 Vib (Bot) 4 0.909228D+00 -0.041327 -0.095159 Vib (Bot) 5 0.499283D+00 -0.301653 -0.694582 Vib (Bot) 6 0.423169D+00 -0.373486 -0.859983 Vib (Bot) 7 0.402839D+00 -0.394868 -0.909218 Vib (Bot) 8 0.362992D+00 -0.440103 -1.013373 Vib (Bot) 9 0.252355D+00 -0.597988 -1.376918 Vib (Bot) 10 0.246398D+00 -0.608363 -1.400808 Vib (V=0) 0.498500D+02 1.697665 3.909019 Vib (V=0) 1 0.370335D+01 0.568595 1.309237 Vib (V=0) 2 0.189794D+01 0.278283 0.640770 Vib (V=0) 3 0.183741D+01 0.264205 0.608355 Vib (V=0) 4 0.153764D+01 0.186854 0.430248 Vib (V=0) 5 0.120660D+01 0.081563 0.187807 Vib (V=0) 6 0.115504D+01 0.062595 0.144131 Vib (V=0) 7 0.114209D+01 0.057700 0.132860 Vib (V=0) 8 0.111787D+01 0.048391 0.111425 Vib (V=0) 9 0.106007D+01 0.025336 0.058339 Vib (V=0) 10 0.105742D+01 0.024246 0.055828 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.517058D+08 7.713539 17.761080 Rotational 0.429574D+06 5.633038 12.970550 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013468 0.000000000 -0.000017108 2 6 -0.000022205 0.000000000 -0.000106068 3 6 0.000085024 0.000000000 0.000003847 4 6 -0.000006187 0.000000000 0.000037933 5 6 -0.000057472 0.000000000 -0.000005526 6 6 0.000021220 0.000000000 -0.000067252 7 6 0.000037780 0.000000000 0.000107015 8 6 -0.000125130 0.000000000 -0.000043854 9 1 0.000028178 0.000000000 0.000015417 10 1 -0.000001754 0.000000000 -0.000004770 11 1 -0.000006238 0.000000000 0.000005968 12 1 0.000004821 0.000000000 -0.000001954 13 1 0.000011588 0.000000000 -0.000015583 14 8 0.000015712 0.000000000 0.000030783 15 1 0.000019621 0.000000000 0.000000686 16 1 -0.000009213 0.000012690 0.000030233 17 1 -0.000009213 -0.000012690 0.000030233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125130 RMS 0.000035739 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061254 RMS 0.000018632 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 --- 0.00161 0.00511 0.01561 0.01757 0.01813 Eigenvalues --- 0.02227 0.02404 0.02540 0.02716 0.02775 Eigenvalues --- 0.02809 0.03507 0.05778 0.05794 0.11023 Eigenvalues --- 0.11466 0.11909 0.12420 0.12539 0.12859 Eigenvalues --- 0.13259 0.13413 0.18787 0.19253 0.19658 Eigenvalues --- 0.20528 0.21866 0.25579 0.29156 0.32098 Eigenvalues --- 0.33672 0.33736 0.34692 0.35482 0.36005 Eigenvalues --- 0.36072 0.36254 0.36949 0.37248 0.42149 Eigenvalues --- 0.42422 0.46790 0.47293 0.51336 0.83732 Angle between quadratic step and forces= 23.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014855 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.52D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87372 -0.00005 0.00000 -0.00021 -0.00021 2.87351 R2 2.06221 -0.00002 0.00000 -0.00005 -0.00005 2.06216 R3 2.07230 -0.00001 0.00000 -0.00003 -0.00003 2.07226 R4 2.07230 -0.00001 0.00000 -0.00003 -0.00003 2.07226 R5 2.83448 0.00001 0.00000 0.00014 0.00014 2.83462 R6 2.30878 0.00000 0.00000 0.00001 0.00001 2.30879 R7 2.65308 0.00001 0.00000 0.00007 0.00007 2.65316 R8 2.65145 -0.00006 0.00000 -0.00020 -0.00020 2.65125 R9 2.62906 -0.00003 0.00000 -0.00012 -0.00012 2.62894 R10 2.05067 -0.00002 0.00000 -0.00006 -0.00006 2.05061 R11 2.64253 0.00002 0.00000 0.00011 0.00011 2.64264 R12 2.05352 0.00000 0.00000 -0.00001 -0.00001 2.05351 R13 2.63817 -0.00006 0.00000 -0.00021 -0.00021 2.63797 R14 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R15 2.63586 0.00005 0.00000 0.00020 0.00020 2.63606 R16 2.05334 0.00000 0.00000 0.00001 0.00001 2.05335 R17 2.05180 -0.00001 0.00000 -0.00004 -0.00004 2.05176 A1 1.89588 0.00001 0.00000 0.00011 0.00011 1.89599 A2 1.93949 -0.00004 0.00000 -0.00028 -0.00028 1.93921 A3 1.93949 -0.00004 0.00000 -0.00028 -0.00028 1.93921 A4 1.90793 0.00001 0.00000 0.00004 0.00004 1.90798 A5 1.90793 0.00001 0.00000 0.00004 0.00004 1.90798 A6 1.87277 0.00004 0.00000 0.00037 0.00037 1.87314 A7 2.07561 0.00000 0.00000 -0.00005 -0.00005 2.07556 A8 2.10165 0.00004 0.00000 0.00023 0.00023 2.10189 A9 2.10592 -0.00004 0.00000 -0.00019 -0.00019 2.10574 A10 2.06174 -0.00002 0.00000 -0.00012 -0.00012 2.06163 A11 2.14292 0.00000 0.00000 0.00003 0.00003 2.14295 A12 2.07852 0.00002 0.00000 0.00009 0.00009 2.07861 A13 2.10334 -0.00001 0.00000 -0.00004 -0.00004 2.10330 A14 2.06209 0.00000 0.00000 -0.00006 -0.00006 2.06203 A15 2.11776 0.00001 0.00000 0.00010 0.00010 2.11785 A16 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A17 2.09373 0.00001 0.00000 0.00011 0.00011 2.09384 A18 2.09510 -0.00001 0.00000 -0.00011 -0.00011 2.09499 A19 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A20 2.09529 0.00000 0.00000 -0.00006 -0.00006 2.09523 A21 2.09377 0.00000 0.00000 0.00006 0.00006 2.09383 A22 2.09462 0.00001 0.00000 0.00004 0.00004 2.09467 A23 2.09653 0.00001 0.00000 0.00009 0.00009 2.09662 A24 2.09203 -0.00001 0.00000 -0.00014 -0.00014 2.09189 A25 2.10141 -0.00002 0.00000 -0.00009 -0.00009 2.10131 A26 2.09974 0.00004 0.00000 0.00030 0.00030 2.10005 A27 2.08204 -0.00002 0.00000 -0.00021 -0.00021 2.08183 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04207 0.00000 0.00000 -0.00005 -0.00005 -1.04211 D4 2.09953 0.00000 0.00000 -0.00005 -0.00005 2.09948 D5 1.04207 0.00000 0.00000 0.00005 0.00005 1.04211 D6 -2.09953 0.00000 0.00000 0.00005 0.00005 -2.09948 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000609 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-7.085315D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5207 -DE/DX = -0.0001 ! ! R2 R(1,15) 1.0913 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0966 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0966 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4999 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2218 -DE/DX = 0.0 ! ! R7 R(3,4) 1.404 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4031 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3912 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0852 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3984 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0867 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3961 -DE/DX = -0.0001 ! ! R14 R(6,11) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3948 -DE/DX = 0.0001 ! ! R16 R(7,10) 1.0866 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.6257 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.1248 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.1248 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.3166 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.3166 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.3021 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9235 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.4159 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.6605 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.1292 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.7803 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.0905 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.5123 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.1492 -DE/DX = 0.0 ! ! A15 A(5,4,13) 121.3385 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.9976 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.9619 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0405 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9848 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0511 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.9641 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.0132 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1221 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.8647 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.4017 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.3064 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.292 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.7059 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.2941 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.7059 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.2941 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) -180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) -180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) -180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C8H8O1\AVANAARTSEN\27-Jan-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\1-Phenylethanone\\0,1\C,0.009251002,-0.0000000128,0.0552263645\C ,0.0270245533,0.0000000011,1.5758299666\C,1.3482627098,0.0000000002,2. 2858714795\C,1.3452083299,0.0000000131,3.6898191844\C,2.5422485941,0.0 000000129,4.3987890864\C,3.7609359378,-0.0000000003,3.713060506\C,3.77 60250401,-0.0000000132,2.3170815196\C,2.5758342899,-0.000000013,1.6063 728476\H,2.6012346562,-0.0000000231,0.5209066034\H,4.7217097076,-0.000 0000235,1.781977024\H,4.6965949409,-0.0000000005,4.266040951\H,2.52944 67349,0.000000023,5.4853895371\H,0.3872811863,0.0000000233,4.199685137 \O,-1.0192831417,0.0000000128,2.206644554\H,-1.0288697988,-0.00000001, -0.2811996691\H,0.5205945715,0.8832351296,-0.3459975587\H,0.5205945615 ,-0.8832351683,-0.3459975424\\Version=EM64L-G09RevD.01\State=1-A'\HF=- 384.8959909\RMSD=7.090e-09\RMSF=3.574e-05\ZeroPoint=0.1384475\Thermal= 0.1462555\Dipole=1.124288,0.,-0.35512\DipoleDeriv=-0.0017155,0.,-0.040 8768,0.,0.0666416,0.,-0.0716624,0.,-0.3975573,1.5020383,0.,0.3705884,0 .,0.1712264,0.,0.3465983,0.,1.1936275,-0.4798519,0.,-0.2488843,0.,-0.0 003173,0.,-0.3484471,0.,-0.3371246,0.0623528,0.,-0.1276997,0.,-0.07831 28,0.,0.1116764,0.,0.0012217,-0.1911558,0.,0.0338718,0.,-0.1147691,0., -0.0056946,0.,0.1836501,0.1057838,0.,0.0407591,0.,-0.086005,0.,0.07042 66,0.,0.0667123,0.0768589,0.,-0.1572438,0.,-0.1157159,0.,-0.1933663,0. ,-0.139927,0.0705115,0.,0.1495977,0.,-0.1016893,0.,-0.0372018,0.,0.077 0301,0.0890102,0.,-0.0003154,0.,0.1033817,0.,-0.0010813,0.,-0.094639,- 0.080451,0.,0.0624704,0.,0.1133663,0.,0.079219,0.,0.0178273,-0.0686546 ,0.,-0.0804073,0.,0.1103985,0.,-0.0801298,0.,0.0182792,0.0555404,0.,-0 .0032626,0.,0.1134408,0.,-0.0123045,0.,-0.1191689,0.0268118,0.,0.07572 65,0.,0.1095573,0.,0.0404302,0.,0.0779889,-1.1496492,0.,-0.04247,0.,-0 .3126882,0.,0.1145757,0.,-0.6581511,-0.0733134,0.,-0.0826577,0.,0.0782 936,0.,-0.03486,0.,0.033158,0.0279419,-0.0842876,0.0254017,-0.0718603, -0.0284044,0.0334188,0.0109108,0.0187378,0.0385364,0.0279419,0.0842876 ,0.0254017,0.0718603,-0.0284044,-0.0334188,0.0109108,-0.0187378,0.0385 364\Polar=108.6471125,-0.0000003,35.5805339,10.2103274,0.0000005,97.56 27804\PG=CS [SG(C8H6O1),X(H2)]\NImag=0\\0.61324020,0.,0.53265601,0.003 87008,0.,0.46332285,-0.09249120,0.,-0.02281710,0.80424476,0.,-0.088844 61,0.,0.,0.22230785,-0.02812512,0.,-0.17783890,-0.19404573,0.,0.638770 76,0.00497095,0.,-0.00399002,-0.13793773,0.,-0.04934375,0.64406185,0., 0.01568638,0.,0.,-0.07824627,0.,0.,0.14319081,-0.02650036,0.,-0.012909 89,-0.03529734,0.,-0.14686760,-0.04439302,0.,0.67152689,-0.00619054,0. ,-0.00064481,-0.00050186,0.,-0.03500213,-0.12348081,0.,0.03508005,0.75 179233,0.,0.00194325,0.,0.,0.00264172,0.,0.,-0.06694343,0.,0.,0.140256 00,-0.00149790,0.,0.00194278,-0.02661594,0.,-0.01660130,-0.01550113,0. ,-0.31309311,-0.01691273,0.,0.67388303,0.00082668,0.,-0.00069928,0.006 93266,0.,0.00124682,0.02866592,0.,-0.07326382,-0.29385881,0.,-0.064092 33,0.67409894,0.,-0.00075238,0.,0.,0.00699776,0.,0.,0.00824263,0.,0.,- 0.06144113,0.,0.,0.13113660,-0.00191607,0.,-0.00016019,0.00351926,0.,- 0.00794756,-0.02760295,0.,-0.02556971,-0.13038630,0.,-0.18975464,0.004 53340,0.,0.74799395,-0.00002565,0.,0.00017977,-0.00127805,0.,0.0028059 0,-0.01650651,0.,0.02711407,-0.05820317,0.,-0.02486996,-0.28604037,0., 0.12216104,0.72422010,0.,0.00029910,0.,0.,-0.00060280,0.,0.,-0.0083105 3,0.,0.,0.00669263,0.,0.,-0.06081599,0.,0.,0.13447580,-0.00007130,0.,- 0.00054186,0.00164151,0.,-0.00229980,0.02819870,0.,-0.04787216,0.02251 763,0.,0.06615395,0.05430326,0.,-0.18172326,0.03321758,0.,0.69240227,0 .00038997,0.,0.00033659,0.00032088,0.,0.00647016,-0.05664448,0.,0.0201 9588,-0.01703180,0.,-0.02939722,0.03444203,0.,0.03051473,-0.13090508,0 .,0.03705314,0.72784099,0.,-0.00157768,0.,0.,0.00789016,0.,0.,0.009188 31,0.,0.,-0.00749252,0.,0.,0.00770082,0.,0.,-0.06079449,0.,0.,0.129068 33,-0.00003079,0.,-0.00007221,0.00569292,0.,0.00031361,-0.02662698,0., 0.05855648,-0.02759044,0.,-0.05111151,0.07789415,0.,-0.02449066,-0.030 85709,0.,-0.34104365,-0.03242083,0.,0.69144170,-0.00121297,0.,-0.00134 581,-0.03087819,0.,0.00965161,-0.26830009,0.,0.06026593,0.03098126,0., 0.07285617,-0.06748886,0.,-0.00161456,0.03584852,0.,-0.07745328,-0.287 99691,0.,-0.05862191,0.66817863,0.,-0.00136468,0.,0.,-0.00040675,0.,0. ,-0.06353581,0.,0.,0.00839487,0.,0.,-0.00759943,0.,0.,0.00693366,0.,0. ,-0.06054683,0.,0.,0.13548907,-0.00104154,0.,-0.00174537,-0.00430905,0 .,0.01897647,0.11156877,0.,-0.17852252,0.03066370,0.,-0.02519214,-0.00 168738,0.,-0.00124154,-0.02764618,0.,-0.02975349,-0.12646279,0.,-0.183 13642,0.00766451,0.,0.74131293,-0.00102822,0.,-0.00059682,0.00154203,0 .,0.00165253,0.00470941,0.,0.02793514,-0.00534014,0.,0.00183943,-0.001 04263,0.,0.00000630,-0.00475651,0.,-0.00203712,0.00500047,0.,-0.029256 65,-0.06103697,0.,0.00732310,0.06150029,0.,0.00173733,0.,0.,-0.0042885 4,0.,0.,0.00192190,0.,0.,0.00621504,0.,0.,-0.00030646,0.,0.,0.00740450 ,0.,0.,0.00336610,0.,0.,-0.03636521,0.,0.,0.02530889,-0.00124610,0.,-0 .00041818,-0.00170797,0.,-0.00146478,-0.00040676,0.,-0.01184291,0.0031 2199,0.,0.00073019,-0.00006649,0.,0.00066377,-0.00320735,0.,0.00059681 ,0.00266479,0.,-0.01226034,0.00742543,0.,-0.33950768,-0.00529045,0.,0. 36297711,-0.00009761,0.,-0.00008687,0.00046483,0.,0.00165778,-0.002749 39,0.,-0.00467950,0.00031408,0.,-0.00081461,0.00140255,0.,-0.00038590, 0.00374033,0.,-0.00198173,-0.27177165,0.,0.11985678,-0.01952376,0.,0.0 1572152,0.00105855,0.,-0.00019073,0.28742562,0.,0.00000678,0.,0.,0.000 65018,0.,0.,0.00733139,0.,0.,-0.00029605,0.,0.,0.00693362,0.,0.,0.0023 4502,0.,0.,-0.03549634,0.,0.,0.00198322,0.,0.,-0.00397794,0.,0.,0.0255 6147,-0.00000254,0.,0.00004095,-0.00046206,0.,0.00067685,-0.00283349,0 .,-0.00139197,-0.00085722,0.,-0.00087129,-0.00170670,0.,-0.00564406,0. 02990001,0.,-0.01064887,0.11984526,0.,-0.12831795,-0.01607327,0.,0.012 08496,0.00043229,0.,0.00098605,-0.12910091,0.,0.13262734,-0.00004521,0 .,-0.00004082,0.00005227,0.,0.00016006,0.00021658,0.,0.00091461,-0.003 31756,0.,0.00417165,-0.01854936,0.,-0.01683903,-0.26747514,0.,-0.12194 840,0.00427443,0.,0.00226523,0.00144810,0.,0.00054097,0.00010433,0.,0. 00019640,0.00080573,0.,-0.00037548,0.28242572,0.,0.00020640,0.,0.,-0.0 0137315,0.,0.,-0.00042935,0.,0.,0.00715306,0.,0.,0.00331360,0.,0.,-0.0 3763022,0.,0.,0.00328189,0.,0.,0.00723375,0.,0.,0.00005879,0.,0.,-0.00 385777,0.,0.,0.02570484,-0.00005541,0.,-0.00002601,0.00021061,0.,-0.00 003707,0.00087480,0.,-0.00082739,0.00316103,0.,-0.00111663,0.01472780, 0.,0.01235303,-0.12185072,0.,-0.13313915,-0.02941223,0.,-0.01077823,0. 00154862,0.,-0.00561752,-0.00148115,0.,-0.00070374,0.00036680,0.,0.001 08378,0.13186398,0.,0.13722681,-0.00046765,0.,-0.00009293,0.00106635,0 .,-0.00154890,-0.00466742,0.,-0.00183749,0.00473531,0.,-0.02930493,-0. 06056422,0.,0.00348834,0.00437724,0.,0.02945534,-0.00485926,0.,0.00182 197,-0.00136431,0.,-0.00003767,0.00019747,0.,-0.00002403,0.00009841,0. ,0.00156274,0.00102630,0.,-0.00050863,0.05958214,0.,-0.00027450,0.,0., 0.00040750,0.,0.,0.00763002,0.,0.,0.00256478,0.,0.,-0.03656406,0.,0.,0 .00245258,0.,0.,0.00689100,0.,0.,-0.00016865,0.,0.,-0.00133316,0.,0.,0 .00034883,0.,0.,-0.00372776,0.,0.,0.02589467,-0.00031668,0.,-0.0000390 6,0.00120703,0.,-0.00061820,-0.00330146,0.,0.00061617,0.00199805,0.,-0 .01212217,0.00380167,0.,-0.33954718,-0.00229506,0.,-0.01135711,0.00308 145,0.,0.00074606,-0.00003495,0.,0.00075907,-0.00000918,0.,-0.00008519 ,-0.00017932,0.,-0.00065126,0.00024456,0.,0.00087224,-0.00366092,0.,0. 36046053,-0.00009203,0.,0.00026267,-0.00136734,0.,0.00002891,0.0042129 1,0.,0.00237023,-0.27967297,0.,0.12039314,-0.01704563,0.,0.01371674,-0 .00248886,0.,-0.00360083,0.00018661,0.,-0.00089807,0.00093365,0.,-0.00 081075,0.00026508,0.,-0.00027869,-0.00003587,0.,0.00007346,-0.00083032 ,0.,0.00072094,0.00105742,0.,-0.00008825,0.29609898,0.,0.00017719,0.,0 .,-0.00376772,0.,0.,0.00388123,0.,0.,-0.03983894,0.,0.,0.00385389,0.,0 .,0.00767259,0.,0.,-0.00040835,0.,0.,0.00576933,0.,0.,0.00073412,0.,0. ,-0.00118261,0.,0.,-0.00007685,0.,0.,-0.00420083,0.,0.,0.02770082,-0.0 0040758,0.,0.00032732,0.00436770,0.,-0.00101688,0.02896245,0.,-0.01131 681,0.11895734,0.,-0.12426199,-0.01613511,0.,0.01235014,-0.00315961,0. ,-0.00144775,-0.00069999,0.,-0.00068307,-0.00176699,0.,-0.00590566,0.0 0162747,0.,-0.00070910,0.00007826,0.,0.00012315,-0.00087264,0.,0.00045 889,0.00051951,0.,0.00090374,-0.12961764,0.,0.12830778,-0.00507544,0., 0.02618542,-0.54607287,0.,0.27862433,-0.07544379,0.,0.01287734,-0.0008 0165,0.,0.00838917,-0.00102359,0.,0.00078437,-0.00074058,0.,0.00121546 ,-0.00356066,0.,-0.00142232,0.00151407,0.,-0.01030938,0.00022076,0.,0. 00066274,-0.00111729,0.,-0.00040957,-0.00014887,0.,-0.00016628,-0.0002 1460,0.,-0.00045788,-0.00122105,0.,-0.00179692,0.62914289,0.,0.0253356 2,0.,0.,-0.06722752,0.,0.,0.01918142,0.,0.,-0.00007751,0.,0.,-0.000591 95,0.,0.,-0.00002913,0.,0.,-0.00166795,0.,0.,0.00304872,0.,0.,0.000703 68,0.,0.,-0.00037012,0.,0.,0.00024402,0.,0.,0.00011448,0.,0.,-0.000425 80,0.,0.,0.02481797,0.04945775,0.,-0.03529141,0.26896404,0.,-0.2792852 3,0.00394138,0.,0.02564624,-0.00233219,0.,-0.00835283,0.00101310,0.,0. 00297141,-0.00144594,0.,0.00042025,-0.00098702,0.,0.00086009,-0.003281 93,0.,-0.00177082,-0.00072772,0.,0.00052703,-0.00019230,0.,-0.00007929 ,-0.00025714,0.,0.00018073,0.00031079,0.,0.00017890,-0.00251907,0.,0.0 0253115,-0.31624070,0.,0.29948382,-0.30310305,0.,-0.08229797,-0.001514 10,0.,0.00095508,0.00034149,0.,0.00013666,-0.00003772,0.,0.00019428,0. 00002656,0.,-0.00005654,-0.00002887,0.,-0.00003609,0.00014150,0.,-0.00 011485,0.00005352,0.,0.00034475,0.00016684,0.,-0.00031312,-0.00002239, 0.,0.00000285,-0.00001337,0.,-0.00003044,-0.00001712,0.,-0.00002039,0. 00004494,0.,-0.00005023,0.00220205,0.,0.00153424,0.32440746,0.,-0.0504 0531,0.,0.,-0.00094287,0.,0.,0.00159328,0.,0.,0.00029393,0.,0.,-0.0001 6339,0.,0.,-0.00000429,0.,0.,0.00017541,0.,0.,0.00017885,0.,0.,-0.0004 2546,0.,0.,0.00000790,0.,0.,-0.00002454,0.,0.,-0.00004151,0.,0.,0.0000 6820,0.,0.,-0.00115178,0.,0.,0.04795013,-0.07697754,0.,-0.07232750,-0. 03793122,0.,-0.01296263,0.00229965,0.,-0.00596375,-0.00186241,0.,-0.00 019244,0.00007534,0.,-0.00055059,0.00012431,0.,-0.00004562,-0.00009050 ,0.,0.00034081,0.00113255,0.,-0.00061214,-0.00005644,0.,0.00052535,-0. 00005420,0.,-0.00001649,-0.00001946,0.,0.00002260,-0.00014675,0.,-0.00 010032,0.00000964,0.,-0.00003876,0.00185304,0.,0.00549309,0.08733558,0 .,0.07898235,-0.10479912,-0.10153531,0.04088895,-0.00129121,0.00256147 ,0.00240622,-0.00072445,-0.00055560,-0.00045919,0.00030703,-0.00000692 ,0.00058144,-0.00039094,0.00004881,0.00003859,0.00013130,0.00000874,-0 .00023694,0.00008648,0.00023625,0.00015443,-0.00057785,0.00024937,-0.0 0076130,-0.00078039,0.00030639,-0.00066983,0.00000393,-0.00000462,0.00 000231,0.00001319,-0.00006324,0.00001514,0.00000698,0.00001345,0.00001 567,-0.00002277,-0.00001487,-0.00000301,0.00117031,0.00019375,0.001381 36,-0.01132387,-0.02556694,0.01215420,0.11079340,-0.10029209,-0.217414 45,0.07827779,0.00080196,0.00240253,-0.00133408,-0.00015984,-0.0001909 9,0.00043813,0.00026894,-0.00003284,0.00008604,-0.00008747,0.00002794, -0.00004231,-0.00003885,-0.00004423,-0.00008964,0.00023945,0.00021108, -0.00032054,-0.00081841,0.00047794,0.00069803,0.00038686,-0.00037680,- 0.00046776,0.00001247,0.00000621,0.00002032,0.00000014,-0.00003836,-0. 00005602,0.00001853,0.00000331,0.00000012,-0.00003169,0.00002187,-0.00 009194,0.00097284,-0.00095207,-0.00047686,0.00104898,0.00144572,-0.001 62914,0.11090372,0.23601706,0.04243056,0.08259869,-0.08213166,0.018791 66,0.02953321,-0.00589887,-0.00092310,-0.00286431,-0.00008398,0.000044 22,-0.00039370,-0.00001995,0.00002778,0.00019708,0.00014854,-0.0000853 9,-0.00003645,0.00014972,-0.00034571,0.00017331,-0.00018236,-0.0001760 6,-0.00008678,-0.00006406,-0.00068036,0.00023271,-0.00000719,-0.000007 54,-0.00000312,-0.00000096,-0.00000224,-0.00001941,0.00002383,0.000001 78,0.00006309,-0.00000811,0.00011879,-0.00005129,0.00018892,0.00010559 ,-0.00410153,-0.00675657,-0.00379191,-0.00955183,0.00372302,-0.0487437 0,-0.08535091,0.08559242,-0.10479912,0.10153531,0.04088895,-0.00129121 ,-0.00256147,0.00240622,-0.00072445,0.00055560,-0.00045919,0.00030703, 0.00000692,0.00058144,-0.00039094,-0.00004881,0.00003859,0.00013130,-0 .00000874,-0.00023694,0.00008648,-0.00023625,0.00015443,-0.00057785,-0 .00024937,-0.00076130,-0.00078039,-0.00030639,-0.00066983,0.00000393,0 .00000462,0.00000231,0.00001319,0.00006324,0.00001514,0.00000698,-0.00 001345,0.00001567,-0.00002277,0.00001487,-0.00000301,0.00117031,-0.000 19375,0.00138136,-0.01132387,0.02556694,0.01215420,0.00739797,-0.01322 554,-0.00676435,0.11079340,0.10029209,-0.21741445,-0.07827779,-0.00080 196,0.00240253,0.00133408,0.00015984,-0.00019099,-0.00043813,-0.000268 94,-0.00003284,-0.00008604,0.00008747,0.00002794,0.00004231,0.00003885 ,-0.00004423,0.00008964,-0.00023945,0.00021108,0.00032054,0.00081841,0 .00047794,-0.00069803,-0.00038686,-0.00037680,0.00046776,-0.00001247,0 .00000621,-0.00002032,-0.00000014,-0.00003836,0.00005602,-0.00001853,0 .00000331,-0.00000012,0.00003169,0.00002187,0.00009194,-0.00097284,-0. 00095207,0.00047686,-0.00104898,0.00144572,0.00162914,0.01322554,-0.02 156393,-0.01033877,-0.11090372,0.23601706,0.04243056,-0.08259869,-0.08 213166,0.01879166,-0.02953321,-0.00589887,-0.00092310,0.00286431,-0.00 008398,0.00004422,0.00039370,-0.00001995,0.00002778,-0.00019708,0.0001 4854,-0.00008539,0.00003645,0.00014972,-0.00034571,-0.00017331,-0.0001 8236,-0.00017606,0.00008678,-0.00006406,-0.00068036,-0.00023271,-0.000 00719,-0.00000754,0.00000312,-0.00000096,-0.00000224,0.00001941,0.0000 2383,0.00000178,-0.00006309,-0.00000811,0.00011879,0.00005129,0.000188 92,0.00010559,0.00410153,-0.00675657,-0.00379191,0.00955183,0.00372302 ,-0.00676435,0.01033877,0.00532727,-0.04874370,0.08535090,0.08559241\\ -0.00001347,0.,0.00001711,0.00002221,0.,0.00010607,-0.00008502,0.,-0.0 0000385,0.00000619,0.,-0.00003793,0.00005747,0.,0.00000553,-0.00002122 ,0.,0.00006725,-0.00003778,0.,-0.00010701,0.00012513,0.,0.00004385,-0. 00002818,0.,-0.00001542,0.00000175,0.,0.00000477,0.00000624,0.,-0.0000 0597,-0.00000482,0.,0.00000195,-0.00001159,0.,0.00001558,-0.00001571,0 .,-0.00003078,-0.00001962,0.,-0.00000069,0.00000921,-0.00001269,-0.000 03023,0.00000921,0.00001269,-0.00003023\\\@ AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 4 minutes 29.3 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 27 13:05:00 2019.