Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385035/Gau-146435.inp" -scrdir="/scratch/webmo-1704971/385035/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 146436. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- C8H8O2 3-hydroxyacetophenone ---------------------------- 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 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 O 5 B11 6 A10 7 D9 0 H 12 B12 5 A11 6 D10 0 H 4 B13 5 A12 6 D11 0 O 2 B14 1 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 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 1.5 B12 1.05 B13 1.09 B14 1.275 B15 1.09 B16 1.09 B17 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 120. A14 109.47122 A15 109.47122 A16 109.47122 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 0. D11 180. D12 180. D13 180. D14 -60. D15 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(1,16) 1.09 estimate D2E/DX2 ! ! R3 R(1,17) 1.09 estimate D2E/DX2 ! ! R4 R(1,18) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,15) 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(4,14) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(5,12) 1.5 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 ! ! R18 R(12,13) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A4 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A5 A(16,1,18) 109.4712 estimate D2E/DX2 ! ! A6 A(17,1,18) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,15) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,15) 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(3,4,14) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,14) 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 ! ! A28 A(5,12,13) 120.0 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(16,1,2,15) 0.0 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(17,1,2,15) 120.0 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(18,1,2,15) -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(15,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(15,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,14) 0.0 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,14) 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(14,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(14,4,5,12) 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(4,5,12,13) 180.0 estimate D2E/DX2 ! ! D28 D(6,5,12,13) 0.0 estimate D2E/DX2 ! ! D29 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D30 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D31 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D32 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D33 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D34 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D35 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D36 D(10,7,8,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 92 maximum allowed number of steps= 108. 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 8 0 2.567332 0.000000 5.946750 13 1 0 3.476659 0.000000 6.471750 14 1 0 0.389711 0.000000 4.279500 15 8 0 -1.104182 0.000000 2.177500 16 1 0 -1.027662 0.000000 -0.363333 17 1 0 0.513831 0.889981 -0.363333 18 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 O 6.477270 5.100063 3.840293 2.532973 1.500000 13 H 7.346476 6.034013 4.681082 3.476334 2.219797 14 H 4.297208 2.767081 2.184034 1.090000 2.184034 15 O 2.441460 1.275000 2.441460 2.892649 4.316192 16 H 1.090000 2.163046 3.566881 4.729500 6.005072 17 H 1.090000 2.163046 2.934438 4.272757 5.305265 18 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 O 2.532973 3.840293 4.349000 5.439000 4.714771 13 H 2.756397 4.174368 4.958100 6.032924 4.874635 14 H 3.454536 3.939000 3.454536 4.355242 5.029000 15 O 5.146350 4.906957 3.717006 4.033371 5.863663 16 H 6.333094 5.519289 4.095098 3.699023 6.152470 17 H 5.328198 4.329453 2.975699 2.401608 4.819156 18 H 5.328198 4.329453 2.975699 2.401608 4.819156 11 12 13 14 15 11 H 0.000000 12 O 2.742582 0.000000 13 H 2.532692 1.050000 0.000000 14 H 4.355242 2.742582 3.786186 0.000000 15 O 6.215367 5.261869 6.278908 2.578783 0.000000 16 H 7.408035 7.262309 8.185797 4.854364 2.541985 17 H 6.344317 6.695229 7.502585 4.728993 3.140998 18 H 6.344317 6.695229 7.502585 4.728993 3.140998 16 17 18 16 H 0.000000 17 H 1.779963 0.000000 18 H 1.779963 1.779963 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 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 1.667400 -2.767340 0.000000 2 6 0 1.667400 -1.227340 0.000000 3 6 0 0.333720 -0.457340 0.000000 4 6 0 0.333720 0.967160 0.000000 5 6 0 -0.899933 1.679410 0.000000 6 6 0 -2.133586 0.967160 0.000000 7 6 0 -2.133586 -0.457340 0.000000 8 6 0 -0.899933 -1.169590 0.000000 9 1 0 -0.899933 -2.259590 0.000000 10 1 0 -3.077554 -1.002340 0.000000 11 1 0 -3.077554 1.512160 0.000000 12 8 0 -0.899933 3.179410 0.000000 13 1 0 -1.809259 3.704410 0.000000 14 1 0 1.277688 1.512160 0.000000 15 8 0 2.771582 -0.589840 0.000000 16 1 0 2.695061 -3.130674 0.000000 17 1 0 1.153569 -3.130674 0.889981 18 1 0 1.153569 -3.130674 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5173278 0.8712200 0.6498806 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A' symmetry. There are 92 symmetry adapted cartesian basis functions of A" symmetry. There are 226 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 471.4228432623 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 318 RedAO= T EigKep= 2.45D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -460.226913120 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0065 ********************************************************************** 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') (A") (A") (A') (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (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 -- -19.16364 -19.11984 -10.28257 -10.26950 -10.21412 Alpha occ. eigenvalues -- -10.20822 -10.20713 -10.20342 -10.20337 -10.18650 Alpha occ. eigenvalues -- -1.01915 -1.01311 -0.86524 -0.78072 -0.76119 Alpha occ. eigenvalues -- -0.73998 -0.64579 -0.62088 -0.57327 -0.52472 Alpha occ. eigenvalues -- -0.50731 -0.48387 -0.46685 -0.45250 -0.45082 Alpha occ. eigenvalues -- -0.42556 -0.40747 -0.40374 -0.39568 -0.38258 Alpha occ. eigenvalues -- -0.36604 -0.35526 -0.33902 -0.27346 -0.26335 Alpha occ. eigenvalues -- -0.25272 Alpha virt. eigenvalues -- -0.08124 -0.03329 -0.02014 -0.00450 0.00792 Alpha virt. eigenvalues -- 0.01180 0.03235 0.03551 0.04288 0.05434 Alpha virt. eigenvalues -- 0.05622 0.06234 0.06544 0.07937 0.08379 Alpha virt. eigenvalues -- 0.09549 0.09825 0.09849 0.11394 0.11901 Alpha virt. eigenvalues -- 0.12476 0.12869 0.13191 0.13673 0.14435 Alpha virt. eigenvalues -- 0.15389 0.15866 0.16347 0.16566 0.17513 Alpha virt. eigenvalues -- 0.17781 0.17846 0.18876 0.20266 0.20385 Alpha virt. eigenvalues -- 0.20522 0.21207 0.21248 0.22288 0.23700 Alpha virt. eigenvalues -- 0.23768 0.24303 0.24476 0.25336 0.26524 Alpha virt. eigenvalues -- 0.26526 0.27189 0.28273 0.29129 0.29915 Alpha virt. eigenvalues -- 0.30384 0.31164 0.31893 0.33131 0.35101 Alpha virt. eigenvalues -- 0.37534 0.38769 0.39370 0.40989 0.40998 Alpha virt. eigenvalues -- 0.43410 0.43549 0.47481 0.47851 0.48295 Alpha virt. eigenvalues -- 0.49565 0.50070 0.51695 0.52040 0.53184 Alpha virt. eigenvalues -- 0.53758 0.54270 0.55134 0.57239 0.57344 Alpha virt. eigenvalues -- 0.58434 0.59222 0.59992 0.60073 0.61011 Alpha virt. eigenvalues -- 0.61844 0.63713 0.63801 0.65411 0.66898 Alpha virt. eigenvalues -- 0.68049 0.68714 0.69434 0.70183 0.71415 Alpha virt. eigenvalues -- 0.72969 0.73573 0.75253 0.75412 0.76505 Alpha virt. eigenvalues -- 0.77047 0.79831 0.80730 0.80775 0.83081 Alpha virt. eigenvalues -- 0.83661 0.83792 0.85815 0.87397 0.89308 Alpha virt. eigenvalues -- 0.96421 0.98829 0.99078 0.99732 1.02423 Alpha virt. eigenvalues -- 1.03452 1.03826 1.06968 1.07497 1.11021 Alpha virt. eigenvalues -- 1.11245 1.12028 1.12804 1.14614 1.15623 Alpha virt. eigenvalues -- 1.16136 1.16499 1.20495 1.21987 1.22009 Alpha virt. eigenvalues -- 1.24669 1.25054 1.26660 1.28070 1.29205 Alpha virt. eigenvalues -- 1.29883 1.30115 1.31679 1.32506 1.33704 Alpha virt. eigenvalues -- 1.34167 1.36630 1.43388 1.44858 1.46221 Alpha virt. eigenvalues -- 1.48450 1.50406 1.55505 1.56454 1.57866 Alpha virt. eigenvalues -- 1.61605 1.62385 1.64031 1.66245 1.66854 Alpha virt. eigenvalues -- 1.69987 1.72602 1.74504 1.75760 1.78433 Alpha virt. eigenvalues -- 1.78713 1.82294 1.86448 1.88669 1.94007 Alpha virt. eigenvalues -- 1.94459 1.98284 1.99900 2.01974 2.05224 Alpha virt. eigenvalues -- 2.14591 2.14824 2.19696 2.22203 2.23881 Alpha virt. eigenvalues -- 2.27205 2.29513 2.32147 2.36245 2.36402 Alpha virt. eigenvalues -- 2.42828 2.48618 2.52857 2.57316 2.58267 Alpha virt. eigenvalues -- 2.59633 2.60965 2.62698 2.68197 2.68622 Alpha virt. eigenvalues -- 2.71513 2.73722 2.75273 2.77111 2.77882 Alpha virt. eigenvalues -- 2.79724 2.81976 2.84060 2.85594 2.89573 Alpha virt. eigenvalues -- 2.91383 2.93813 2.99910 3.01653 3.05146 Alpha virt. eigenvalues -- 3.08584 3.09325 3.12542 3.15702 3.18425 Alpha virt. eigenvalues -- 3.20594 3.24761 3.27380 3.28831 3.29978 Alpha virt. eigenvalues -- 3.30515 3.32006 3.35133 3.36151 3.36874 Alpha virt. eigenvalues -- 3.38296 3.40154 3.42984 3.45479 3.47361 Alpha virt. eigenvalues -- 3.50413 3.51461 3.52559 3.53297 3.56065 Alpha virt. eigenvalues -- 3.56321 3.58203 3.58296 3.59625 3.62526 Alpha virt. eigenvalues -- 3.63022 3.65999 3.67521 3.72310 3.72741 Alpha virt. eigenvalues -- 3.74890 3.76016 3.80893 3.84854 3.87446 Alpha virt. eigenvalues -- 3.89923 3.93784 3.96968 4.00723 4.03727 Alpha virt. eigenvalues -- 4.07947 4.14929 4.19648 4.27205 4.30572 Alpha virt. eigenvalues -- 4.39059 4.50142 4.56653 4.69844 4.79456 Alpha virt. eigenvalues -- 4.99640 5.06048 5.13184 5.32197 5.35444 Alpha virt. eigenvalues -- 5.68822 5.90445 6.79812 6.80510 6.85978 Alpha virt. eigenvalues -- 6.91312 6.97144 7.02328 7.24282 7.25432 Alpha virt. eigenvalues -- 7.28319 7.35226 23.63258 23.83504 23.88462 Alpha virt. eigenvalues -- 23.94424 23.96936 24.05668 24.08297 24.11322 Alpha virt. eigenvalues -- 49.92873 50.00767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.687520 -0.297389 0.092702 -0.197280 0.049583 0.010764 2 C -0.297389 6.513521 -1.450360 0.152004 -0.104338 0.182641 3 C 0.092702 -1.450360 7.453734 -0.249028 0.092440 -0.628067 4 C -0.197280 0.152004 -0.249028 7.080010 -0.400049 0.177413 5 C 0.049583 -0.104338 0.092440 -0.400049 5.964306 -0.197904 6 C 0.010764 0.182641 -0.628067 0.177413 -0.197904 6.265545 7 C -0.024121 0.025768 0.131662 -0.288852 0.410400 -0.144046 8 C -0.003397 0.409622 -0.109110 -0.773768 -0.185086 0.002900 9 H -0.019983 0.027530 -0.102805 0.013493 -0.002063 0.027183 10 H 0.001827 0.000759 0.022600 -0.002334 0.013272 -0.040710 11 H 0.000161 0.002422 0.005089 -0.019096 -0.160476 0.496716 12 O -0.001132 -0.007810 -0.003578 -0.182741 0.488688 -0.193857 13 H -0.000170 0.001244 0.010142 0.035523 0.010083 -0.055267 14 H 0.005518 0.003001 -0.086212 0.449487 -0.061616 0.025757 15 O -0.025361 0.316095 -0.062058 0.020115 0.078214 -0.005013 16 H 0.421662 -0.027269 -0.011588 0.001445 0.000933 -0.000264 17 H 0.385006 -0.023344 -0.008051 0.006625 -0.000549 0.000433 18 H 0.385006 -0.023344 -0.008051 0.006625 -0.000549 0.000433 7 8 9 10 11 12 1 C -0.024121 -0.003397 -0.019983 0.001827 0.000161 -0.001132 2 C 0.025768 0.409622 0.027530 0.000759 0.002422 -0.007810 3 C 0.131662 -0.109110 -0.102805 0.022600 0.005089 -0.003578 4 C -0.288852 -0.773768 0.013493 -0.002334 -0.019096 -0.182741 5 C 0.410400 -0.185086 -0.002063 0.013272 -0.160476 0.488688 6 C -0.144046 0.002900 0.027183 -0.040710 0.496716 -0.193857 7 C 5.692729 0.163141 -0.012507 0.385389 -0.018235 0.041422 8 C 0.163141 7.063006 0.396301 -0.044093 0.026857 -0.000802 9 H -0.012507 0.396301 0.574519 -0.004374 -0.000364 0.000124 10 H 0.385389 -0.044093 -0.004374 0.573751 -0.004723 -0.000387 11 H -0.018235 0.026857 -0.000364 -0.004723 0.581518 -0.006856 12 O 0.041422 -0.000802 0.000124 -0.000387 -0.006856 8.112844 13 H -0.003692 -0.002425 -0.000005 -0.000040 0.006066 0.236502 14 H -0.012072 0.015740 -0.000301 0.000077 -0.000167 -0.001029 15 O 0.003331 -0.105300 0.000276 0.000021 -0.000002 0.000080 16 H 0.000312 -0.004005 0.000156 -0.000001 -0.000000 0.000000 17 H 0.007495 -0.003868 -0.000619 -0.000004 0.000000 0.000001 18 H 0.007495 -0.003868 -0.000619 -0.000004 0.000000 0.000001 13 14 15 16 17 18 1 C -0.000170 0.005518 -0.025361 0.421662 0.385006 0.385006 2 C 0.001244 0.003001 0.316095 -0.027269 -0.023344 -0.023344 3 C 0.010142 -0.086212 -0.062058 -0.011588 -0.008051 -0.008051 4 C 0.035523 0.449487 0.020115 0.001445 0.006625 0.006625 5 C 0.010083 -0.061616 0.078214 0.000933 -0.000549 -0.000549 6 C -0.055267 0.025757 -0.005013 -0.000264 0.000433 0.000433 7 C -0.003692 -0.012072 0.003331 0.000312 0.007495 0.007495 8 C -0.002425 0.015740 -0.105300 -0.004005 -0.003868 -0.003868 9 H -0.000005 -0.000301 0.000276 0.000156 -0.000619 -0.000619 10 H -0.000040 0.000077 0.000021 -0.000001 -0.000004 -0.000004 11 H 0.006066 -0.000167 -0.000002 -0.000000 0.000000 0.000000 12 O 0.236502 -0.001029 0.000080 0.000000 0.000001 0.000001 13 H 0.483158 -0.000302 -0.000017 0.000000 0.000000 0.000000 14 H -0.000302 0.503958 0.008264 -0.000029 -0.000005 -0.000005 15 O -0.000017 0.008264 8.227777 0.002784 0.002153 0.002153 16 H 0.000000 -0.000029 0.002784 0.503062 -0.021625 -0.021625 17 H 0.000000 -0.000005 0.002153 -0.021625 0.546855 -0.032412 18 H 0.000000 -0.000005 0.002153 -0.021625 -0.032412 0.546855 Mulliken charges: 1 1 C -0.470918 2 C 0.299246 3 C 0.910540 4 C 0.170409 5 C 0.004710 6 C 0.075343 7 C -0.365618 8 C -0.841848 9 H 0.104058 10 H 0.098973 11 H 0.091090 12 O -0.481472 13 H 0.279199 14 H 0.149938 15 O -0.463512 16 H 0.156050 17 H 0.141907 18 H 0.141907 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031054 2 C 0.299246 3 C 0.910540 4 C 0.320346 5 C 0.004710 6 C 0.166433 7 C -0.266645 8 C -0.737791 12 O -0.202273 15 O -0.463512 Electronic spatial extent (au): = 1679.2570 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6015 Y= -1.5302 Z= -0.0000 Tot= 4.8493 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.2713 YY= -49.6347 ZZ= -61.9621 XY= -7.1024 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9819 YY= 7.6546 ZZ= -4.6727 XY= -7.1024 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -53.5065 YYY= 5.7180 ZZZ= -0.0000 XYY= -17.2749 XXY= 21.5983 XXZ= -0.0000 XZZ= 7.2389 YZZ= -0.5755 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1050.3188 YYYY= -1014.9886 ZZZZ= -75.8134 XXXY= 208.2649 XXXZ= -0.0000 YYYX= 115.9625 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -258.9589 XXZZ= -191.7621 YYZZ= -205.6795 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 80.8312 N-N= 4.714228432623D+02 E-N=-2.016021427538D+03 KE= 4.572403876648D+02 Symmetry A' KE= 4.404965557394D+02 Symmetry A" KE= 1.674383192539D+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 -0.001286926 0.000000000 0.018338887 2 6 -0.050553161 -0.000000000 0.040226242 3 6 0.004234140 0.000000000 -0.003643025 4 6 0.017102200 0.000000000 0.007955973 5 6 0.019522684 0.000000000 0.026513037 6 6 -0.018123760 0.000000000 -0.011916558 7 6 -0.023725968 0.000000000 0.012020609 8 6 0.005805060 -0.000000000 0.021233893 9 1 0.001430196 0.000000000 0.006454911 10 1 -0.004206077 0.000000000 0.003291802 11 1 -0.004104017 0.000000000 -0.002240698 12 8 0.024782350 0.000000000 -0.024526845 13 1 -0.047731161 -0.000000000 -0.050178976 14 1 0.004225879 -0.000000000 -0.003858143 15 8 0.067944374 0.000000000 -0.037900727 16 1 0.001168490 0.000000000 0.002836775 17 1 0.001757849 -0.000138974 -0.002303577 18 1 0.001757849 0.000138974 -0.002303577 ------------------------------------------------------------------- Cartesian Forces: Max 0.067944374 RMS 0.019179072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077792006 RMS 0.017462280 Search for a local minimum. Step number 1 out of a maximum of 92 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 0.00369 0.01294 Eigenvalues --- 0.01512 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.07243 0.07243 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.23475 Eigenvalues --- 0.23491 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.28519 0.28519 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.38490 0.38679 0.39877 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.74643 RFO step: Lambda=-5.64258171D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.790 Iteration 1 RMS(Cart)= 0.07499855 RMS(Int)= 0.00157909 Iteration 2 RMS(Cart)= 0.00124975 RMS(Int)= 0.00002741 Iteration 3 RMS(Cart)= 0.00000846 RMS(Int)= 0.00002688 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002688 ClnCor: largest displacement from symmetrization is 4.33D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01657 0.00000 -0.03829 -0.03829 2.87189 R2 2.05980 -0.00205 0.00000 -0.00400 -0.00400 2.05581 R3 2.05980 0.00148 0.00000 0.00289 0.00289 2.06270 R4 2.05980 0.00148 0.00000 0.00289 0.00289 2.06270 R5 2.91018 -0.02745 0.00000 -0.06345 -0.06345 2.84673 R6 2.40940 -0.07779 0.00000 -0.07650 -0.07650 2.33290 R7 2.69191 -0.02758 0.00000 -0.04580 -0.04582 2.64610 R8 2.69191 -0.02229 0.00000 -0.03669 -0.03674 2.65517 R9 2.69191 -0.03986 0.00000 -0.06665 -0.06661 2.62531 R10 2.05980 -0.00559 0.00000 -0.01091 -0.01091 2.04889 R11 2.69191 -0.02931 0.00000 -0.04919 -0.04914 2.64277 R12 2.83459 -0.07471 0.00000 -0.15514 -0.15514 2.67945 R13 2.69191 -0.03067 0.00000 -0.05116 -0.05115 2.64077 R14 2.05980 -0.00467 0.00000 -0.00912 -0.00912 2.05068 R15 2.69191 -0.03006 0.00000 -0.04975 -0.04979 2.64213 R16 2.05980 -0.00529 0.00000 -0.01032 -0.01032 2.04948 R17 2.05980 -0.00645 0.00000 -0.01260 -0.01260 2.04720 R18 1.98421 -0.06643 0.00000 -0.11522 -0.11522 1.86899 A1 1.91063 -0.00404 0.00000 -0.01461 -0.01457 1.89606 A2 1.91063 0.00282 0.00000 0.01022 0.01022 1.92085 A3 1.91063 0.00282 0.00000 0.01022 0.01022 1.92085 A4 1.91063 0.00067 0.00000 0.00256 0.00260 1.91323 A5 1.91063 0.00067 0.00000 0.00256 0.00260 1.91323 A6 1.91063 -0.00294 0.00000 -0.01096 -0.01100 1.89963 A7 2.09440 -0.00116 0.00000 -0.00299 -0.00299 2.09141 A8 2.09440 0.00196 0.00000 0.00506 0.00506 2.09945 A9 2.09440 -0.00080 0.00000 -0.00207 -0.00207 2.09232 A10 2.09440 -0.00907 0.00000 -0.02400 -0.02397 2.07043 A11 2.09440 0.00794 0.00000 0.01984 0.01987 2.11426 A12 2.09440 0.00112 0.00000 0.00417 0.00410 2.09850 A13 2.09440 -0.00555 0.00000 -0.01569 -0.01566 2.07873 A14 2.09440 0.00151 0.00000 0.00323 0.00322 2.09761 A15 2.09440 0.00404 0.00000 0.01246 0.01245 2.10684 A16 2.09440 0.00923 0.00000 0.02310 0.02319 2.11759 A17 2.09440 -0.01770 0.00000 -0.04528 -0.04532 2.04907 A18 2.09440 0.00848 0.00000 0.02218 0.02213 2.11653 A19 2.09440 -0.00342 0.00000 -0.01020 -0.01014 2.08426 A20 2.09440 0.00160 0.00000 0.00468 0.00465 2.09904 A21 2.09440 0.00183 0.00000 0.00552 0.00549 2.09988 A22 2.09440 -0.00028 0.00000 0.00003 0.00001 2.09440 A23 2.09440 -0.00063 0.00000 -0.00283 -0.00281 2.09158 A24 2.09440 0.00091 0.00000 0.00279 0.00281 2.09720 A25 2.09440 -0.00110 0.00000 -0.00141 -0.00150 2.09290 A26 2.09440 0.00202 0.00000 0.00608 0.00612 2.10052 A27 2.09440 -0.00092 0.00000 -0.00467 -0.00463 2.08977 A28 2.09440 -0.03887 0.00000 -0.14181 -0.14181 1.95258 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 0.00007 0.00000 0.00045 0.00042 -1.04678 D4 2.09440 0.00007 0.00000 0.00045 0.00042 2.09481 D5 1.04720 -0.00007 0.00000 -0.00045 -0.00042 1.04678 D6 -2.09440 -0.00007 0.00000 -0.00045 -0.00042 -2.09481 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.077792 0.000450 NO RMS Force 0.017462 0.000300 NO Maximum Displacement 0.461756 0.001800 NO RMS Displacement 0.074826 0.001200 NO Predicted change in Energy=-2.950281D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023844 0.000000 0.064047 2 6 0 0.040794 0.000000 1.583689 3 6 0 1.355917 0.000000 2.318381 4 6 0 1.342154 0.000000 3.718568 5 6 0 2.549313 0.000000 4.406162 6 6 0 3.772399 0.000000 3.728039 7 6 0 3.782488 0.000000 2.330642 8 6 0 2.576735 0.000000 1.622835 9 1 0 2.589574 0.000000 0.539578 10 1 0 4.727119 0.000000 1.797824 11 1 0 4.705215 0.000000 4.282524 12 8 0 2.493336 0.000000 5.822960 13 1 0 3.395891 0.000000 6.227400 14 1 0 0.399620 0.000000 4.254460 15 8 0 -1.018180 0.000000 2.218200 16 1 0 -1.010814 0.000000 -0.272076 17 1 0 0.532673 0.887753 -0.315991 18 1 0 0.532673 -0.887753 -0.315991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519736 0.000000 3 C 2.618480 1.506426 0.000000 4 C 3.885030 2.500248 1.400254 0.000000 5 C 5.023142 3.776112 2.404792 1.389252 0.000000 6 C 5.241804 4.303849 2.797592 2.430264 1.398495 7 C 4.389176 3.815522 2.426602 2.807413 2.414229 8 C 2.991166 2.536243 1.405056 2.432342 2.783462 9 H 2.609425 2.754350 2.164728 3.414972 3.866794 10 H 5.012662 4.691214 3.411155 3.891946 3.397980 11 H 6.301649 5.388927 3.882738 3.410019 2.159444 12 O 6.266057 4.897589 3.684535 2.398684 1.417903 13 H 7.025497 5.728937 4.409299 3.242233 2.008382 14 H 4.207228 2.694768 2.159377 1.084228 2.155039 15 O 2.392945 1.234516 2.376210 2.796834 4.184996 16 H 1.087886 2.133013 3.508829 4.632676 5.878811 17 H 1.091532 2.153795 2.899267 4.209635 5.210919 18 H 1.091532 2.153795 2.899267 4.209635 5.210919 6 7 8 9 10 6 C 0.000000 7 C 1.397433 0.000000 8 C 2.421053 1.398153 0.000000 9 H 3.400789 2.151966 1.083333 0.000000 10 H 2.153421 1.084538 2.157492 2.480380 0.000000 11 H 1.085172 2.158996 3.406519 4.299487 2.484797 12 O 2.454525 3.722659 4.200953 5.284259 4.603423 13 H 2.527560 3.915887 4.676861 5.744690 4.625290 14 H 3.413613 3.891641 3.415448 4.312337 4.976174 15 O 5.022874 4.801985 3.643882 3.979153 5.760657 16 H 6.235387 5.454346 4.057240 3.690741 6.099865 17 H 5.257196 4.284165 2.953869 2.398112 4.780135 18 H 5.257196 4.284165 2.953869 2.398112 4.780135 11 12 13 14 15 11 H 0.000000 12 O 2.695432 0.000000 13 H 2.344541 0.989028 0.000000 14 H 4.305686 2.616073 3.587496 0.000000 15 O 6.084298 5.032399 5.963028 2.481233 0.000000 16 H 7.308718 7.030542 7.852530 4.741187 2.490286 17 H 6.272524 6.505307 7.197366 4.657772 3.100867 18 H 6.272524 6.505307 7.197366 4.657772 3.100867 16 17 18 16 H 0.000000 17 H 1.781119 0.000000 18 H 1.781119 1.775505 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209232 -3.157790 0.000000 2 6 0 0.652052 -1.905677 0.000000 3 6 0 -0.000000 -0.547683 0.000000 4 6 0 0.817601 0.589085 0.000000 5 6 0 0.226689 1.846401 0.000000 6 6 0 -1.163741 1.996375 0.000000 7 6 0 -1.976732 0.859772 0.000000 8 6 0 -1.398610 -0.413259 0.000000 9 1 0 -2.032940 -1.291460 0.000000 10 1 0 -3.055839 0.968177 0.000000 11 1 0 -1.607026 2.986879 0.000000 12 8 0 1.088367 2.972438 0.000000 13 1 0 0.583414 3.822849 0.000000 14 1 0 1.896764 0.484400 0.000000 15 8 0 1.883201 -1.996795 0.000000 16 1 0 0.443062 -4.028426 0.000000 17 1 0 -0.844074 -3.175455 0.887753 18 1 0 -0.844074 -3.175455 -0.887753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6049640 0.9252237 0.6856756 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A' symmetry. There are 92 symmetry adapted cartesian basis functions of A" symmetry. There are 226 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.7980831228 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 318 RedAO= T EigKep= 2.11D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385035/Gau-146436.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.953105 0.000000 -0.000000 0.302641 Ang= 35.23 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') (A") (A") (A') (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (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= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -460.257139840 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0047 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 -0.000513381 0.000000000 0.006785782 2 6 -0.021718072 -0.000000000 0.016690612 3 6 0.000725941 0.000000000 -0.005137796 4 6 0.003649938 0.000000000 -0.000593868 5 6 0.006250565 0.000000000 0.029181706 6 6 -0.004197985 0.000000000 -0.005909957 7 6 -0.006790843 -0.000000000 0.002777889 8 6 0.002308060 0.000000000 0.006038219 9 1 0.000593281 0.000000000 0.001655045 10 1 -0.000851698 -0.000000000 0.000731270 11 1 -0.000524074 0.000000000 -0.000094023 12 8 0.014033084 0.000000000 -0.017857038 13 1 -0.019317991 0.000000000 -0.015055197 14 1 0.001562433 0.000000000 -0.001321514 15 8 0.022691722 0.000000000 -0.014521771 16 1 0.000256826 -0.000000000 0.000294120 17 1 0.000921096 -0.000466839 -0.001831739 18 1 0.000921096 0.000466839 -0.001831739 ------------------------------------------------------------------- Cartesian Forces: Max 0.029181706 RMS 0.008316907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032677520 RMS 0.005860912 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.02D-02 DEPred=-2.95D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.01296 Eigenvalues --- 0.01519 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.07152 0.07286 Eigenvalues --- 0.15941 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16667 0.21988 0.23465 Eigenvalues --- 0.23604 0.24877 0.25000 0.25000 0.25226 Eigenvalues --- 0.28514 0.29025 0.29659 0.34806 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34858 Eigenvalues --- 0.38317 0.38562 0.39308 0.41786 0.41790 Eigenvalues --- 0.41790 0.45351 0.72559 RFO step: Lambda=-1.68617809D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.36813. Iteration 1 RMS(Cart)= 0.02357781 RMS(Int)= 0.00016503 Iteration 2 RMS(Cart)= 0.00015306 RMS(Int)= 0.00001391 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001391 ClnCor: largest displacement from symmetrization is 8.04D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87189 -0.00343 -0.01410 0.00753 -0.00656 2.86532 R2 2.05581 -0.00034 -0.00147 0.00104 -0.00043 2.05537 R3 2.06270 0.00069 0.00107 0.00099 0.00205 2.06475 R4 2.06270 0.00069 0.00107 0.00099 0.00205 2.06475 R5 2.84673 -0.00496 -0.02336 0.01596 -0.00740 2.83933 R6 2.33290 -0.02693 -0.02816 -0.01095 -0.03911 2.29378 R7 2.64610 -0.00471 -0.01687 0.01057 -0.00631 2.63979 R8 2.65517 -0.00535 -0.01353 0.00313 -0.01042 2.64475 R9 2.62531 -0.00552 -0.02452 0.01961 -0.00490 2.62041 R10 2.04889 -0.00201 -0.00402 -0.00145 -0.00547 2.04343 R11 2.64277 -0.00547 -0.01809 0.00976 -0.00830 2.63447 R12 2.67945 -0.03268 -0.05711 -0.04420 -0.10131 2.57814 R13 2.64077 -0.00695 -0.01883 0.00579 -0.01303 2.62774 R14 2.05068 -0.00050 -0.00336 0.00342 0.00006 2.05074 R15 2.64213 -0.00746 -0.01833 0.00334 -0.01501 2.62712 R16 2.04948 -0.00110 -0.00380 0.00176 -0.00204 2.04744 R17 2.04720 -0.00165 -0.00464 0.00096 -0.00367 2.04353 R18 1.86899 -0.02379 -0.04242 -0.01589 -0.05831 1.81069 A1 1.89606 -0.00083 -0.00537 0.00563 0.00025 1.89631 A2 1.92085 0.00204 0.00376 0.00866 0.01239 1.93324 A3 1.92085 0.00204 0.00376 0.00866 0.01239 1.93324 A4 1.91323 -0.00041 0.00096 -0.00426 -0.00332 1.90991 A5 1.91323 -0.00041 0.00096 -0.00426 -0.00332 1.90991 A6 1.89963 -0.00242 -0.00405 -0.01443 -0.01853 1.88110 A7 2.09141 -0.00184 -0.00110 -0.00807 -0.00917 2.08224 A8 2.09945 -0.00000 0.00186 -0.00333 -0.00146 2.09799 A9 2.09232 0.00185 -0.00076 0.01140 0.01064 2.10296 A10 2.07043 -0.00261 -0.00882 0.00150 -0.00731 2.06312 A11 2.11426 0.00402 0.00731 0.00893 0.01626 2.13052 A12 2.09850 -0.00142 0.00151 -0.01043 -0.00895 2.08955 A13 2.07873 0.00124 -0.00577 0.01881 0.01305 2.09178 A14 2.09761 -0.00101 0.00118 -0.00907 -0.00789 2.08972 A15 2.10684 -0.00023 0.00458 -0.00973 -0.00516 2.10169 A16 2.11759 -0.00115 0.00854 -0.02133 -0.01275 2.10483 A17 2.04907 -0.00279 -0.01668 0.01440 -0.00231 2.04677 A18 2.11653 0.00393 0.00815 0.00693 0.01506 2.13159 A19 2.08426 -0.00008 -0.00373 0.00561 0.00191 2.08617 A20 2.09904 -0.00015 0.00171 -0.00410 -0.00241 2.09664 A21 2.09988 0.00023 0.00202 -0.00150 0.00050 2.10038 A22 2.09440 0.00133 0.00000 0.00686 0.00686 2.10126 A23 2.09158 -0.00089 -0.00104 -0.00314 -0.00417 2.08741 A24 2.09720 -0.00044 0.00103 -0.00372 -0.00269 2.09452 A25 2.09290 0.00007 -0.00055 0.00048 -0.00011 2.09279 A26 2.10052 0.00059 0.00225 0.00088 0.00315 2.10367 A27 2.08977 -0.00066 -0.00170 -0.00136 -0.00305 2.08672 A28 1.95258 -0.01091 -0.05220 0.01822 -0.03398 1.91860 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 -1.04678 0.00021 0.00015 0.00346 0.00359 -1.04319 D4 2.09481 0.00021 0.00015 0.00346 0.00359 2.09840 D5 1.04678 -0.00021 -0.00015 -0.00346 -0.00359 1.04319 D6 -2.09481 -0.00021 -0.00015 -0.00346 -0.00359 -2.09840 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.032678 0.000450 NO RMS Force 0.005861 0.000300 NO Maximum Displacement 0.149543 0.001800 NO RMS Displacement 0.023521 0.001200 NO Predicted change in Energy=-4.021022D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023136 0.000000 0.083354 2 6 0 0.042229 0.000000 1.599497 3 6 0 1.361636 0.000000 2.318320 4 6 0 1.352517 0.000000 3.715207 5 6 0 2.550679 0.000000 4.413230 6 6 0 3.767882 0.000000 3.733572 7 6 0 3.776390 0.000000 2.343060 8 6 0 2.581555 0.000000 1.632384 9 1 0 2.603887 0.000000 0.551225 10 1 0 4.721712 0.000000 1.813669 11 1 0 4.701058 0.000000 4.287511 12 8 0 2.480394 0.000000 5.775708 13 1 0 3.363174 0.000000 6.148265 14 1 0 0.410055 0.000000 4.245350 15 8 0 -0.999005 0.000000 2.223344 16 1 0 -1.011702 0.000000 -0.251470 17 1 0 0.532578 0.882707 -0.310488 18 1 0 0.532578 -0.882707 -0.310488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516264 0.000000 3 C 2.605121 1.502511 0.000000 4 C 3.867507 2.488590 1.396917 0.000000 5 C 5.013611 3.769537 2.408832 1.386661 0.000000 6 C 5.229457 4.293573 2.791588 2.415435 1.394101 7 C 4.381003 3.807472 2.414881 2.785309 2.405820 8 C 2.990820 2.539539 1.399540 2.418406 2.781017 9 H 2.622819 2.767844 2.160049 3.402456 3.862371 10 H 5.007056 4.684381 3.397761 3.868762 3.386901 11 H 6.289506 5.378671 3.876784 3.397095 2.154050 12 O 6.200082 4.835844 3.633890 2.348994 1.364291 13 H 6.923799 5.632047 4.321415 3.156344 1.915853 14 H 4.179942 2.671298 2.149175 1.081336 2.147197 15 O 2.371567 1.213818 2.362551 2.784836 4.170834 16 H 1.087657 2.129989 3.498079 4.617798 5.869411 17 H 1.092618 2.160476 2.894329 4.202105 5.212045 18 H 1.092618 2.160476 2.894329 4.202105 5.212045 6 7 8 9 10 6 C 0.000000 7 C 1.390538 0.000000 8 C 2.412957 1.390212 0.000000 9 H 3.388542 2.141363 1.081390 0.000000 10 H 2.143785 1.083461 2.147821 2.465552 0.000000 11 H 1.085203 2.153114 3.397350 4.284619 2.473928 12 O 2.414115 3.669153 4.144559 5.225942 4.552061 13 H 2.448373 3.827575 4.583023 5.648306 4.542504 14 H 3.396605 3.866642 3.397500 4.296447 4.950097 15 O 5.000401 4.776896 3.629001 3.972003 5.735367 16 H 6.222941 5.445862 4.057143 3.703620 6.094000 17 H 5.253645 4.282850 2.958417 2.410817 4.779127 18 H 5.253645 4.282850 2.958417 2.410817 4.779127 11 12 13 14 15 11 H 0.000000 12 O 2.673215 0.000000 13 H 2.291798 0.958175 0.000000 14 H 4.291210 2.574549 3.513118 0.000000 15 O 6.062302 4.972475 5.868016 2.464540 0.000000 16 H 7.296436 6.965746 7.752170 4.716226 2.474847 17 H 6.268731 6.450964 7.106822 4.642181 3.089534 18 H 6.268731 6.450964 7.106822 4.642181 3.089534 16 17 18 16 H 0.000000 17 H 1.779735 0.000000 18 H 1.779735 1.765414 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174709 -3.144968 -0.000000 2 6 0 0.674071 -1.888533 -0.000000 3 6 0 -0.000000 -0.545712 -0.000000 4 6 0 0.803959 0.596666 0.000000 5 6 0 0.217634 1.853269 0.000000 6 6 0 -1.169851 1.988930 -0.000000 7 6 0 -1.969673 0.851442 -0.000000 8 6 0 -1.393296 -0.413658 -0.000000 9 1 0 -2.028090 -1.289124 -0.000000 10 1 0 -3.048122 0.955532 -0.000000 11 1 0 -1.620636 2.976077 -0.000000 12 8 0 1.052225 2.932503 0.000000 13 1 0 0.539421 3.741905 0.000000 14 1 0 1.880489 0.494824 0.000000 15 8 0 1.885171 -1.969712 0.000000 16 1 0 0.484528 -4.010071 -0.000000 17 1 0 -0.817786 -3.178048 0.882707 18 1 0 -0.817786 -3.178048 -0.882707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6447283 0.9373762 0.6950705 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A' symmetry. There are 92 symmetry adapted cartesian basis functions of A" symmetry. There are 226 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.3623208400 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 318 RedAO= T EigKep= 2.05D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385035/Gau-146436.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999994 0.000000 -0.000000 -0.003547 Ang= -0.41 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') (A") (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (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= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -460.260454013 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0039 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 0.000639400 -0.000000000 0.000868648 2 6 0.000376099 -0.000000000 0.000051095 3 6 0.000677601 0.000000000 -0.000142505 4 6 -0.000239985 -0.000000000 -0.003820597 5 6 -0.000069751 0.000000000 0.001158536 6 6 -0.000009994 0.000000000 -0.002995480 7 6 -0.000577510 -0.000000000 0.000345239 8 6 0.000120052 0.000000000 0.000252990 9 1 0.000320172 0.000000000 0.000058725 10 1 -0.000072305 0.000000000 0.000148390 11 1 0.000105685 -0.000000000 0.000055482 12 8 -0.005177365 0.000000000 0.000666964 13 1 0.005188815 0.000000000 0.002504455 14 1 -0.000209821 -0.000000000 0.000185656 15 8 -0.001695720 -0.000000000 0.001454229 16 1 -0.000043122 -0.000000000 0.000144029 17 1 0.000333875 -0.000126124 -0.000467927 18 1 0.000333875 0.000126124 -0.000467927 ------------------------------------------------------------------- Cartesian Forces: Max 0.005188815 RMS 0.001317055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005753976 RMS 0.000949096 Search for a local minimum. Step number 3 out of a maximum of 92 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= -3.31D-03 DEPred=-4.02D-03 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 8.4853D-01 4.1585D-01 Trust test= 8.24D-01 RLast= 1.39D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.01291 Eigenvalues --- 0.01515 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.07032 0.07208 Eigenvalues --- 0.15870 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.17035 0.21960 0.22860 Eigenvalues --- 0.23514 0.24771 0.25000 0.25029 0.25232 Eigenvalues --- 0.28520 0.29091 0.33241 0.34801 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34820 0.34877 Eigenvalues --- 0.38211 0.38524 0.41509 0.41781 0.41790 Eigenvalues --- 0.42158 0.49949 0.73798 RFO step: Lambda=-1.38172520D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.07221. Iteration 1 RMS(Cart)= 0.00420753 RMS(Int)= 0.00000490 Iteration 2 RMS(Cart)= 0.00000866 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 ClnCor: largest displacement from symmetrization is 1.07D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86532 -0.00009 0.00047 -0.00148 -0.00101 2.86431 R2 2.05537 -0.00000 0.00003 -0.00010 -0.00007 2.05530 R3 2.06475 0.00022 -0.00015 0.00079 0.00064 2.06539 R4 2.06475 0.00022 -0.00015 0.00079 0.00064 2.06539 R5 2.83933 -0.00071 0.00053 -0.00400 -0.00346 2.83587 R6 2.29378 0.00220 0.00282 -0.00080 0.00203 2.29581 R7 2.63979 -0.00146 0.00046 -0.00435 -0.00390 2.63590 R8 2.64475 -0.00042 0.00075 -0.00232 -0.00157 2.64317 R9 2.62041 0.00135 0.00035 0.00179 0.00215 2.62255 R10 2.04343 0.00027 0.00039 0.00015 0.00055 2.04397 R11 2.63447 0.00136 0.00060 0.00182 0.00242 2.63689 R12 2.57814 0.00317 0.00732 -0.00110 0.00622 2.58436 R13 2.62774 -0.00078 0.00094 -0.00340 -0.00246 2.62527 R14 2.05074 0.00012 -0.00000 0.00018 0.00017 2.05091 R15 2.62712 -0.00093 0.00108 -0.00396 -0.00288 2.62424 R16 2.04744 -0.00014 0.00015 -0.00068 -0.00053 2.04692 R17 2.04353 -0.00005 0.00027 -0.00061 -0.00035 2.04318 R18 1.81069 0.00575 0.00421 0.00742 0.01163 1.82231 A1 1.89631 -0.00032 -0.00002 -0.00173 -0.00175 1.89456 A2 1.93324 0.00050 -0.00089 0.00398 0.00309 1.93632 A3 1.93324 0.00050 -0.00089 0.00398 0.00309 1.93632 A4 1.90991 -0.00001 0.00024 0.00019 0.00043 1.91034 A5 1.90991 -0.00001 0.00024 0.00019 0.00043 1.91034 A6 1.88110 -0.00066 0.00134 -0.00663 -0.00529 1.87581 A7 2.08224 -0.00165 0.00066 -0.00689 -0.00623 2.07601 A8 2.09799 0.00126 0.00011 0.00464 0.00474 2.10274 A9 2.10296 0.00040 -0.00077 0.00225 0.00148 2.10444 A10 2.06312 -0.00122 0.00053 -0.00536 -0.00483 2.05828 A11 2.13052 0.00075 -0.00117 0.00460 0.00343 2.13395 A12 2.08955 0.00047 0.00065 0.00076 0.00140 2.09095 A13 2.09178 0.00087 -0.00094 0.00441 0.00347 2.09525 A14 2.08972 -0.00037 0.00057 -0.00210 -0.00153 2.08819 A15 2.10169 -0.00049 0.00037 -0.00231 -0.00194 2.09975 A16 2.10483 -0.00215 0.00092 -0.00821 -0.00729 2.09754 A17 2.04677 0.00103 0.00017 0.00263 0.00279 2.04956 A18 2.13159 0.00111 -0.00109 0.00558 0.00449 2.13608 A19 2.08617 0.00083 -0.00014 0.00356 0.00343 2.08959 A20 2.09664 -0.00041 0.00017 -0.00188 -0.00171 2.09493 A21 2.10038 -0.00042 -0.00004 -0.00168 -0.00172 2.09867 A22 2.10126 0.00032 -0.00050 0.00154 0.00104 2.10230 A23 2.08741 -0.00025 0.00030 -0.00147 -0.00117 2.08624 A24 2.09452 -0.00006 0.00019 -0.00007 0.00012 2.09464 A25 2.09279 -0.00034 0.00001 -0.00207 -0.00206 2.09073 A26 2.10367 0.00050 -0.00023 0.00334 0.00312 2.10679 A27 2.08672 -0.00016 0.00022 -0.00128 -0.00105 2.08567 A28 1.91860 0.00053 0.00245 -0.00366 -0.00121 1.91740 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 -1.04319 0.00009 -0.00026 0.00156 0.00130 -1.04189 D4 2.09840 0.00009 -0.00026 0.00156 0.00130 2.09970 D5 1.04319 -0.00009 0.00026 -0.00156 -0.00130 1.04189 D6 -2.09840 -0.00009 0.00026 -0.00156 -0.00130 -2.09970 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 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005754 0.000450 NO RMS Force 0.000949 0.000300 NO Maximum Displacement 0.013212 0.001800 NO RMS Displacement 0.004211 0.001200 NO Predicted change in Energy=-9.088216D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025694 -0.000000 0.087478 2 6 0 0.041686 -0.000000 1.603122 3 6 0 1.362478 -0.000000 2.315543 4 6 0 1.352470 -0.000000 3.710363 5 6 0 2.548725 0.000000 4.413891 6 6 0 3.764888 0.000000 3.729753 7 6 0 3.773749 0.000000 2.340546 8 6 0 2.581153 0.000000 1.629093 9 1 0 2.606030 0.000000 0.548173 10 1 0 4.719581 0.000000 1.812641 11 1 0 4.698948 0.000000 4.282378 12 8 0 2.476460 0.000000 5.779563 13 1 0 3.364864 0.000000 6.154617 14 1 0 0.408604 -0.000000 4.238593 15 8 0 -0.998777 -0.000000 2.230335 16 1 0 -1.009010 -0.000000 -0.247635 17 1 0 0.536605 0.881276 -0.308602 18 1 0 0.536605 -0.881276 -0.308602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515729 0.000000 3 C 2.598320 1.500678 0.000000 4 C 3.858191 2.481656 1.394856 0.000000 5 C 5.008347 3.766386 2.410445 1.387796 0.000000 6 C 5.219937 4.287749 2.787752 2.412496 1.395384 7 C 4.373127 3.804219 2.411401 2.781904 2.408204 8 C 2.984452 2.539599 1.398707 2.416887 2.784987 9 H 2.621140 2.772864 2.161023 3.401597 3.866143 10 H 5.000877 4.682584 3.394562 3.865072 3.388085 11 H 6.279849 5.372941 3.873044 3.395013 2.154241 12 O 6.197265 4.834333 3.638734 2.354770 1.367582 13 H 6.925333 5.635567 4.329900 3.166087 1.922553 14 H 4.168738 2.660889 2.146624 1.081624 2.147289 15 O 2.375159 1.214891 2.362792 2.778281 4.165656 16 H 1.087618 2.128208 3.491968 4.608941 5.864069 17 H 1.092958 2.162471 2.888746 4.194564 5.208380 18 H 1.092958 2.162471 2.888746 4.194564 5.208380 6 7 8 9 10 6 C 0.000000 7 C 1.389236 0.000000 8 C 2.411224 1.388687 0.000000 9 H 3.386060 2.139198 1.081207 0.000000 10 H 2.141672 1.083181 2.146291 2.462920 0.000000 11 H 1.085294 2.150978 3.394846 4.280724 2.469824 12 O 2.421109 3.675568 4.151790 5.232994 4.557199 13 H 2.457638 3.835926 4.592882 5.657565 4.548408 14 H 3.394637 3.863520 3.395505 4.295100 4.946693 15 O 4.994072 4.773799 3.630067 3.977977 5.733593 16 H 6.213672 5.438149 4.051096 3.701598 6.087815 17 H 5.244690 4.274779 2.951523 2.406913 4.772170 18 H 5.244690 4.274779 2.951523 2.406913 4.772170 11 12 13 14 15 11 H 0.000000 12 O 2.679742 0.000000 13 H 2.298926 0.964327 0.000000 14 H 4.290568 2.578879 3.522872 0.000000 15 O 6.055985 4.967322 5.868675 2.452309 0.000000 16 H 7.287099 6.962444 7.753684 4.704877 2.477992 17 H 6.259301 6.450228 7.109775 4.633574 3.095197 18 H 6.259301 6.450228 7.109775 4.633574 3.095197 16 17 18 16 H 0.000000 17 H 1.780249 0.000000 18 H 1.780249 1.762552 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157414 -3.141021 0.000000 2 6 0 0.686470 -1.881936 0.000000 3 6 0 0.000000 -0.547473 0.000000 4 6 0 0.797004 0.597257 0.000000 5 6 0 0.208218 1.853962 0.000000 6 6 0 -1.181693 1.977436 0.000000 7 6 0 -1.974577 0.836687 0.000000 8 6 0 -1.393290 -0.424485 0.000000 9 1 0 -2.025052 -1.301916 0.000000 10 1 0 -3.053183 0.936146 0.000000 11 1 0 -1.639565 2.961416 0.000000 12 8 0 1.040087 2.939446 0.000000 13 1 0 0.519456 3.751155 0.000000 14 1 0 1.874172 0.499176 0.000000 15 8 0 1.899281 -1.953004 0.000000 16 1 0 0.506464 -4.002518 0.000000 17 1 0 -0.802770 -3.178778 0.881276 18 1 0 -0.802770 -3.178778 -0.881276 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6374448 0.9396425 0.6958001 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A' symmetry. There are 92 symmetry adapted cartesian basis functions of A" symmetry. There are 226 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.4052994426 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 318 RedAO= T EigKep= 2.04D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385035/Gau-146436.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 -0.000000 0.000000 -0.002970 Ang= -0.34 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (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) = -460.260541986 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0040 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 -0.000229660 -0.000000000 0.000207883 2 6 -0.000119143 0.000000000 -0.000065019 3 6 0.000108703 -0.000000000 -0.000027227 4 6 0.000170817 -0.000000000 -0.000314246 5 6 0.000069955 -0.000000000 0.000797626 6 6 -0.000075406 0.000000000 -0.000021887 7 6 0.000179215 -0.000000000 -0.000008035 8 6 -0.000086394 -0.000000000 -0.000393066 9 1 0.000085267 0.000000000 -0.000043077 10 1 0.000111190 0.000000000 0.000044724 11 1 0.000149669 0.000000000 0.000063593 12 8 0.000538640 0.000000000 0.000076759 13 1 -0.000418948 0.000000000 -0.000081700 14 1 -0.000134074 0.000000000 0.000054701 15 8 -0.000349575 -0.000000000 -0.000070127 16 1 -0.000047975 -0.000000000 -0.000203603 17 1 0.000023859 -0.000016441 -0.000008648 18 1 0.000023859 0.000016441 -0.000008648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797626 RMS 0.000183490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000685005 RMS 0.000167758 Search for a local minimum. Step number 4 out of a maximum of 92 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= -8.80D-05 DEPred=-9.09D-05 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 8.4853D-01 6.8981D-02 Trust test= 9.68D-01 RLast= 2.30D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.01292 Eigenvalues --- 0.01513 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.06946 0.07198 Eigenvalues --- 0.15328 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16134 0.16921 0.20289 0.22146 Eigenvalues --- 0.23568 0.24673 0.24998 0.25158 0.25401 Eigenvalues --- 0.28526 0.29914 0.33286 0.34776 0.34808 Eigenvalues --- 0.34813 0.34813 0.34813 0.34821 0.34915 Eigenvalues --- 0.38159 0.38552 0.41537 0.41776 0.41790 Eigenvalues --- 0.47713 0.50154 0.73540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-7.02586231D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03948 -0.03948 Iteration 1 RMS(Cart)= 0.00129079 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 1.85D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86431 0.00002 -0.00004 -0.00007 -0.00011 2.86420 R2 2.05530 0.00011 -0.00000 0.00029 0.00029 2.05559 R3 2.06539 0.00000 0.00003 0.00001 0.00004 2.06543 R4 2.06539 0.00000 0.00003 0.00001 0.00004 2.06543 R5 2.83587 0.00069 -0.00014 0.00213 0.00199 2.83786 R6 2.29581 0.00026 0.00008 0.00016 0.00024 2.29605 R7 2.63590 0.00031 -0.00015 0.00057 0.00041 2.63631 R8 2.64317 0.00036 -0.00006 0.00076 0.00070 2.64387 R9 2.62255 0.00047 0.00008 0.00088 0.00096 2.62352 R10 2.04397 0.00014 0.00002 0.00038 0.00040 2.04437 R11 2.63689 0.00013 0.00010 0.00014 0.00023 2.63713 R12 2.58436 -0.00001 0.00025 -0.00036 -0.00012 2.58424 R13 2.62527 0.00027 -0.00010 0.00045 0.00036 2.62563 R14 2.05091 0.00016 0.00001 0.00042 0.00043 2.05134 R15 2.62424 0.00045 -0.00011 0.00092 0.00080 2.62504 R16 2.04692 0.00008 -0.00002 0.00018 0.00016 2.04707 R17 2.04318 0.00004 -0.00001 0.00009 0.00007 2.04326 R18 1.82231 -0.00042 0.00046 -0.00126 -0.00081 1.82151 A1 1.89456 0.00028 -0.00007 0.00190 0.00183 1.89639 A2 1.93632 -0.00004 0.00012 -0.00036 -0.00024 1.93609 A3 1.93632 -0.00004 0.00012 -0.00036 -0.00024 1.93609 A4 1.91034 -0.00008 0.00002 -0.00026 -0.00024 1.91010 A5 1.91034 -0.00008 0.00002 -0.00026 -0.00024 1.91010 A6 1.87581 -0.00003 -0.00021 -0.00071 -0.00092 1.87490 A7 2.07601 -0.00000 -0.00025 -0.00004 -0.00029 2.07572 A8 2.10274 -0.00027 0.00019 -0.00103 -0.00084 2.10189 A9 2.10444 0.00028 0.00006 0.00107 0.00113 2.10557 A10 2.05828 -0.00006 -0.00019 -0.00031 -0.00050 2.05778 A11 2.13395 0.00023 0.00014 0.00095 0.00109 2.13504 A12 2.09095 -0.00018 0.00006 -0.00064 -0.00059 2.09036 A13 2.09525 0.00035 0.00014 0.00140 0.00154 2.09679 A14 2.08819 -0.00019 -0.00006 -0.00083 -0.00089 2.08730 A15 2.09975 -0.00015 -0.00008 -0.00058 -0.00065 2.09909 A16 2.09754 -0.00029 -0.00029 -0.00118 -0.00146 2.09608 A17 2.04956 0.00022 0.00011 0.00077 0.00088 2.05044 A18 2.13608 0.00007 0.00018 0.00040 0.00058 2.13666 A19 2.08959 0.00010 0.00014 0.00031 0.00045 2.09004 A20 2.09493 -0.00003 -0.00007 -0.00002 -0.00009 2.09484 A21 2.09867 -0.00007 -0.00007 -0.00029 -0.00036 2.09831 A22 2.10230 0.00014 0.00004 0.00062 0.00066 2.10296 A23 2.08624 -0.00017 -0.00005 -0.00091 -0.00095 2.08529 A24 2.09464 0.00002 0.00000 0.00029 0.00029 2.09493 A25 2.09073 -0.00012 -0.00008 -0.00052 -0.00060 2.09013 A26 2.10679 0.00015 0.00012 0.00081 0.00093 2.10772 A27 2.08567 -0.00002 -0.00004 -0.00029 -0.00033 2.08534 A28 1.91740 0.00016 -0.00005 0.00053 0.00048 1.91788 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 -1.04189 0.00005 0.00005 0.00068 0.00073 -1.04116 D4 2.09970 0.00005 0.00005 0.00068 0.00073 2.10043 D5 1.04189 -0.00005 -0.00005 -0.00068 -0.00073 1.04116 D6 -2.09970 -0.00005 -0.00005 -0.00068 -0.00073 -2.10043 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000685 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.004111 0.001800 NO RMS Displacement 0.001291 0.001200 NO Predicted change in Energy=-3.513029D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023711 -0.000000 0.087379 2 6 0 0.040609 -0.000000 1.602956 3 6 0 1.362959 -0.000000 2.314709 4 6 0 1.353481 -0.000000 3.709751 5 6 0 2.549359 0.000000 4.414923 6 6 0 3.765420 0.000000 3.730354 7 6 0 3.774485 0.000000 2.340959 8 6 0 2.582098 0.000000 1.628327 9 1 0 2.608206 0.000000 0.547396 10 1 0 4.720968 0.000000 1.814052 11 1 0 4.699795 0.000000 4.282895 12 8 0 2.476718 0.000000 5.780512 13 1 0 3.364446 0.000000 6.156071 14 1 0 0.409163 -0.000000 4.237607 15 8 0 -1.000118 -0.000000 2.229979 16 1 0 -1.010723 -0.000000 -0.249059 17 1 0 0.535087 0.880995 -0.308781 18 1 0 0.535087 -0.880995 -0.308781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515671 0.000000 3 C 2.598958 1.501733 0.000000 4 C 3.858739 2.482381 1.395074 0.000000 5 C 5.010642 3.768419 2.412145 1.388305 0.000000 6 C 5.222227 4.289527 2.788525 2.412027 1.395507 7 C 4.375720 3.806110 2.411668 2.781160 2.408788 8 C 2.986614 2.541615 1.399078 2.416987 2.786788 9 H 2.625114 2.776105 2.161952 3.402179 3.867975 10 H 5.004560 4.685116 3.395126 3.864407 3.388276 11 H 6.282365 5.374949 3.874045 3.395042 2.154485 12 O 6.199113 4.835969 3.640363 2.355783 1.367520 13 H 6.927448 5.637264 4.331514 3.166775 1.922489 14 H 4.168089 2.660304 2.146453 1.081836 2.147529 15 O 2.374650 1.215019 2.364596 2.780136 4.168065 16 H 1.087770 2.129615 3.493891 4.611034 5.867445 17 H 1.092978 2.162267 2.888637 4.194582 5.210261 18 H 1.092978 2.162267 2.888637 4.194582 5.210261 6 7 8 9 10 6 C 0.000000 7 C 1.389425 0.000000 8 C 2.412213 1.389112 0.000000 9 H 3.386794 2.139410 1.081247 0.000000 10 H 2.141328 1.083264 2.146918 2.463368 0.000000 11 H 1.085521 2.151119 3.395787 4.281203 2.468934 12 O 2.421549 3.676237 4.153522 5.234768 4.557352 13 H 2.458635 3.837084 4.594838 5.659430 4.548988 14 H 3.394373 3.862986 3.395584 4.295748 4.946239 15 O 4.996147 4.775893 3.632390 3.981343 5.736185 16 H 6.216693 5.441177 4.053756 3.705534 6.091691 17 H 5.246505 4.276794 2.952760 2.409774 4.775371 18 H 5.246505 4.276794 2.952760 2.409774 4.775371 11 12 13 14 15 11 H 0.000000 12 O 2.680471 0.000000 13 H 2.300423 0.963901 0.000000 14 H 4.290871 2.579795 3.523379 0.000000 15 O 6.058339 4.969373 5.870572 2.452884 0.000000 16 H 7.290310 6.965484 7.756790 4.705980 2.479061 17 H 6.261344 6.451788 7.111662 4.632672 3.094885 18 H 6.261344 6.451788 7.111662 4.632672 3.094885 16 17 18 16 H 0.000000 17 H 1.780238 0.000000 18 H 1.780238 1.761990 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150716 -3.142488 0.000000 2 6 0 0.690319 -1.881568 0.000000 3 6 0 0.000000 -0.547903 0.000000 4 6 0 0.794815 0.598613 0.000000 5 6 0 0.205210 1.855497 -0.000000 6 6 0 -1.185061 1.976280 -0.000000 7 6 0 -1.976349 0.834193 -0.000000 8 6 0 -1.393834 -0.426881 -0.000000 9 1 0 -2.025180 -1.304660 -0.000000 10 1 0 -3.055091 0.933077 -0.000000 11 1 0 -1.644852 2.959616 -0.000000 12 8 0 1.035562 2.942062 -0.000000 13 1 0 0.514445 3.752952 -0.000000 14 1 0 1.872304 0.501734 0.000000 15 8 0 1.903356 -1.950954 0.000000 16 1 0 0.513603 -4.003838 0.000000 17 1 0 -0.796437 -3.181106 0.880995 18 1 0 -0.796437 -3.181106 -0.880995 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6363297 0.9388197 0.6952695 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A' symmetry. There are 92 symmetry adapted cartesian basis functions of A" symmetry. There are 226 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.2712333227 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 318 RedAO= T EigKep= 2.04D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385035/Gau-146436.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000844 Ang= -0.10 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') (A") (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (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) = -460.260545660 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0040 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 -0.000013566 0.000000000 0.000047860 2 6 -0.000144736 -0.000000000 -0.000053700 3 6 0.000015169 0.000000000 0.000051174 4 6 0.000050060 0.000000000 -0.000013465 5 6 -0.000056492 -0.000000000 0.000174440 6 6 -0.000018028 -0.000000000 0.000078703 7 6 -0.000013102 -0.000000000 -0.000038493 8 6 -0.000039655 0.000000000 -0.000068839 9 1 0.000018343 -0.000000000 -0.000023022 10 1 0.000024339 -0.000000000 0.000004988 11 1 0.000033035 0.000000000 -0.000016585 12 8 0.000043852 0.000000000 -0.000183493 13 1 -0.000011393 -0.000000000 0.000029726 14 1 -0.000039145 -0.000000000 0.000006610 15 8 0.000100499 0.000000000 0.000030636 16 1 0.000023763 -0.000000000 -0.000024396 17 1 0.000013528 0.000015673 -0.000001072 18 1 0.000013528 -0.000015673 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183493 RMS 0.000049821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155203 RMS 0.000031125 Search for a local minimum. Step number 5 out of a maximum of 92 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= -3.67D-06 DEPred=-3.51D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.31D-03 DXNew= 8.4853D-01 1.5924D-02 Trust test= 1.05D+00 RLast= 5.31D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.01292 Eigenvalues --- 0.01512 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.06806 0.07185 Eigenvalues --- 0.14459 0.15833 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16064 0.16743 0.19219 0.22169 Eigenvalues --- 0.23588 0.24684 0.24993 0.25187 0.26301 Eigenvalues --- 0.28524 0.30255 0.34252 0.34684 0.34805 Eigenvalues --- 0.34813 0.34813 0.34814 0.34836 0.35206 Eigenvalues --- 0.38250 0.38610 0.41690 0.41777 0.41858 Eigenvalues --- 0.47568 0.49823 0.74616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-3.40934044D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12614 -0.11877 -0.00737 Iteration 1 RMS(Cart)= 0.00026064 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.32D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86420 -0.00002 -0.00002 -0.00007 -0.00009 2.86411 R2 2.05559 -0.00002 0.00004 -0.00007 -0.00003 2.05556 R3 2.06543 0.00002 0.00001 0.00006 0.00007 2.06549 R4 2.06543 0.00002 0.00001 0.00006 0.00007 2.06549 R5 2.83786 0.00001 0.00023 -0.00013 0.00010 2.83796 R6 2.29605 -0.00007 0.00005 -0.00016 -0.00011 2.29594 R7 2.63631 0.00001 0.00002 -0.00002 0.00000 2.63631 R8 2.64387 0.00002 0.00008 -0.00001 0.00007 2.64394 R9 2.62352 -0.00000 0.00014 -0.00009 0.00004 2.62356 R10 2.04437 0.00004 0.00005 0.00008 0.00013 2.04450 R11 2.63713 0.00001 0.00005 0.00001 0.00005 2.63718 R12 2.58424 -0.00016 0.00003 -0.00057 -0.00054 2.58370 R13 2.62563 0.00007 0.00003 0.00014 0.00017 2.62580 R14 2.05134 0.00002 0.00006 0.00003 0.00008 2.05142 R15 2.62504 0.00003 0.00008 0.00001 0.00009 2.62513 R16 2.04707 0.00002 0.00002 0.00004 0.00006 2.04713 R17 2.04326 0.00002 0.00001 0.00006 0.00007 2.04333 R18 1.82151 0.00000 -0.00002 0.00001 -0.00001 1.82150 A1 1.89639 0.00005 0.00022 0.00025 0.00047 1.89686 A2 1.93609 -0.00002 -0.00001 -0.00011 -0.00012 1.93597 A3 1.93609 -0.00002 -0.00001 -0.00011 -0.00012 1.93597 A4 1.91010 -0.00001 -0.00003 -0.00001 -0.00003 1.91006 A5 1.91010 -0.00001 -0.00003 -0.00001 -0.00003 1.91006 A6 1.87490 0.00000 -0.00015 -0.00001 -0.00017 1.87473 A7 2.07572 -0.00007 -0.00008 -0.00025 -0.00034 2.07539 A8 2.10189 0.00012 -0.00007 0.00057 0.00050 2.10239 A9 2.10557 -0.00006 0.00015 -0.00032 -0.00016 2.10541 A10 2.05778 -0.00001 -0.00010 -0.00001 -0.00011 2.05767 A11 2.13504 -0.00002 0.00016 -0.00015 0.00001 2.13505 A12 2.09036 0.00003 -0.00006 0.00016 0.00010 2.09046 A13 2.09679 0.00002 0.00022 -0.00004 0.00018 2.09697 A14 2.08730 -0.00002 -0.00012 -0.00006 -0.00018 2.08712 A15 2.09909 0.00000 -0.00010 0.00010 0.00000 2.09909 A16 2.09608 -0.00002 -0.00024 0.00001 -0.00023 2.09585 A17 2.05044 0.00001 0.00013 -0.00001 0.00012 2.05057 A18 2.13666 0.00001 0.00011 0.00000 0.00011 2.13677 A19 2.09004 0.00000 0.00008 -0.00002 0.00006 2.09010 A20 2.09484 0.00003 -0.00002 0.00021 0.00018 2.09502 A21 2.09831 -0.00003 -0.00006 -0.00018 -0.00024 2.09806 A22 2.10296 0.00002 0.00009 0.00005 0.00014 2.10311 A23 2.08529 -0.00002 -0.00013 -0.00009 -0.00021 2.08508 A24 2.09493 0.00001 0.00004 0.00003 0.00007 2.09500 A25 2.09013 -0.00005 -0.00009 -0.00016 -0.00025 2.08988 A26 2.10772 0.00004 0.00014 0.00015 0.00029 2.10801 A27 2.08534 0.00001 -0.00005 0.00001 -0.00004 2.08530 A28 1.91788 0.00006 0.00005 0.00036 0.00042 1.91829 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 -1.04116 0.00001 0.00010 0.00008 0.00018 -1.04097 D4 2.10043 0.00001 0.00010 0.00008 0.00018 2.10062 D5 1.04116 -0.00001 -0.00010 -0.00008 -0.00018 1.04097 D6 -2.10043 -0.00001 -0.00010 -0.00008 -0.00018 -2.10062 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000890 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-1.704650D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5157 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0878 -DE/DX = 0.0 ! ! R3 R(1,17) 1.093 -DE/DX = 0.0 ! ! R4 R(1,18) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5017 -DE/DX = 0.0 ! ! R6 R(2,15) 1.215 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.3951 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3991 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3883 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0818 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3955 -DE/DX = 0.0 ! ! R12 R(5,12) 1.3675 -DE/DX = -0.0002 ! ! R13 R(6,7) 1.3894 -DE/DX = 0.0001 ! ! R14 R(6,11) 1.0855 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3891 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0812 -DE/DX = 0.0 ! ! R18 R(12,13) 0.9639 -DE/DX = 0.0 ! ! A1 A(2,1,16) 108.6553 -DE/DX = 0.0001 ! ! A2 A(2,1,17) 110.9296 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.9296 -DE/DX = 0.0 ! ! A4 A(16,1,17) 109.4405 -DE/DX = 0.0 ! ! A5 A(16,1,18) 109.4405 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.4236 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9301 -DE/DX = -0.0001 ! ! A8 A(1,2,15) 120.4296 -DE/DX = 0.0001 ! ! A9 A(3,2,15) 120.6403 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 117.902 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.3289 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.769 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1373 -DE/DX = 0.0 ! ! A14 A(3,4,14) 119.5936 -DE/DX = 0.0 ! ! A15 A(5,4,14) 120.2691 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.0966 -DE/DX = 0.0 ! ! A17 A(4,5,12) 117.4816 -DE/DX = 0.0 ! ! A18 A(6,5,12) 122.4217 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.7506 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0253 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.2241 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.4909 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.4785 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.0306 -DE/DX = 0.0 ! ! A25 A(3,8,7) 119.7555 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.7634 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.4811 -DE/DX = 0.0 ! ! A28 A(5,12,13) 109.8863 -DE/DX = 0.0001 ! ! D1 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(16,1,2,15) 0.0 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -59.654 -DE/DX = 0.0 ! ! D4 D(17,1,2,15) 120.346 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 59.654 -DE/DX = 0.0 ! ! D6 D(18,1,2,15) -120.346 -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(15,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(15,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,14) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,14) 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(14,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(14,4,5,12) 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(4,5,12,13) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,12,13) 0.0 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D31 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D36 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 0.023711 -0.000000 0.087379 2 6 0 0.040609 -0.000000 1.602956 3 6 0 1.362959 -0.000000 2.314709 4 6 0 1.353481 -0.000000 3.709751 5 6 0 2.549359 0.000000 4.414923 6 6 0 3.765420 0.000000 3.730354 7 6 0 3.774485 0.000000 2.340959 8 6 0 2.582098 0.000000 1.628327 9 1 0 2.608206 0.000000 0.547396 10 1 0 4.720968 0.000000 1.814052 11 1 0 4.699795 0.000000 4.282895 12 8 0 2.476718 0.000000 5.780512 13 1 0 3.364446 0.000000 6.156071 14 1 0 0.409163 -0.000000 4.237607 15 8 0 -1.000118 -0.000000 2.229979 16 1 0 -1.010723 -0.000000 -0.249059 17 1 0 0.535087 0.880995 -0.308781 18 1 0 0.535087 -0.880995 -0.308781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515671 0.000000 3 C 2.598958 1.501733 0.000000 4 C 3.858739 2.482381 1.395074 0.000000 5 C 5.010642 3.768419 2.412145 1.388305 0.000000 6 C 5.222227 4.289527 2.788525 2.412027 1.395507 7 C 4.375720 3.806110 2.411668 2.781160 2.408788 8 C 2.986614 2.541615 1.399078 2.416987 2.786788 9 H 2.625114 2.776105 2.161952 3.402179 3.867975 10 H 5.004560 4.685116 3.395126 3.864407 3.388276 11 H 6.282365 5.374949 3.874045 3.395042 2.154485 12 O 6.199113 4.835969 3.640363 2.355783 1.367520 13 H 6.927448 5.637264 4.331514 3.166775 1.922489 14 H 4.168089 2.660304 2.146453 1.081836 2.147529 15 O 2.374650 1.215019 2.364596 2.780136 4.168065 16 H 1.087770 2.129615 3.493891 4.611034 5.867445 17 H 1.092978 2.162267 2.888637 4.194582 5.210261 18 H 1.092978 2.162267 2.888637 4.194582 5.210261 6 7 8 9 10 6 C 0.000000 7 C 1.389425 0.000000 8 C 2.412213 1.389112 0.000000 9 H 3.386794 2.139410 1.081247 0.000000 10 H 2.141328 1.083264 2.146918 2.463368 0.000000 11 H 1.085521 2.151119 3.395787 4.281203 2.468934 12 O 2.421549 3.676237 4.153522 5.234768 4.557352 13 H 2.458635 3.837084 4.594838 5.659430 4.548988 14 H 3.394373 3.862986 3.395584 4.295748 4.946239 15 O 4.996147 4.775893 3.632390 3.981343 5.736185 16 H 6.216693 5.441177 4.053756 3.705534 6.091691 17 H 5.246505 4.276794 2.952760 2.409774 4.775371 18 H 5.246505 4.276794 2.952760 2.409774 4.775371 11 12 13 14 15 11 H 0.000000 12 O 2.680471 0.000000 13 H 2.300423 0.963901 0.000000 14 H 4.290871 2.579795 3.523379 0.000000 15 O 6.058339 4.969373 5.870572 2.452884 0.000000 16 H 7.290310 6.965484 7.756790 4.705980 2.479061 17 H 6.261344 6.451788 7.111662 4.632672 3.094885 18 H 6.261344 6.451788 7.111662 4.632672 3.094885 16 17 18 16 H 0.000000 17 H 1.780238 0.000000 18 H 1.780238 1.761990 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150716 -3.142488 0.000000 2 6 0 0.690319 -1.881568 0.000000 3 6 0 0.000000 -0.547903 0.000000 4 6 0 0.794815 0.598613 0.000000 5 6 0 0.205210 1.855497 0.000000 6 6 0 -1.185061 1.976280 0.000000 7 6 0 -1.976349 0.834193 0.000000 8 6 0 -1.393834 -0.426881 0.000000 9 1 0 -2.025180 -1.304660 0.000000 10 1 0 -3.055091 0.933077 0.000000 11 1 0 -1.644852 2.959616 0.000000 12 8 0 1.035562 2.942062 0.000000 13 1 0 0.514445 3.752952 0.000000 14 1 0 1.872304 0.501734 0.000000 15 8 0 1.903356 -1.950954 0.000000 16 1 0 0.513603 -4.003838 0.000000 17 1 0 -0.796437 -3.181106 0.880995 18 1 0 -0.796437 -3.181106 -0.880995 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6363297 0.9388197 0.6952695 ********************************************************************** 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') (A") (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (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 -- -19.16851 -19.11426 -10.26627 -10.25054 -10.19490 Alpha occ. eigenvalues -- -10.19380 -10.19292 -10.18752 -10.18185 -10.17683 Alpha occ. eigenvalues -- -1.07861 -1.04878 -0.87451 -0.78383 -0.76548 Alpha occ. eigenvalues -- -0.73891 -0.65645 -0.62255 -0.59057 -0.52539 Alpha occ. eigenvalues -- -0.51663 -0.49203 -0.46990 -0.45299 -0.44993 Alpha occ. eigenvalues -- -0.43289 -0.42682 -0.40459 -0.40142 -0.38748 Alpha occ. eigenvalues -- -0.37686 -0.36142 -0.35046 -0.27322 -0.26076 Alpha occ. eigenvalues -- -0.24625 Alpha virt. eigenvalues -- -0.07017 -0.01907 -0.01245 0.00062 0.01587 Alpha virt. eigenvalues -- 0.02445 0.03666 0.03671 0.04448 0.05547 Alpha virt. eigenvalues -- 0.06191 0.06416 0.06539 0.08354 0.08449 Alpha virt. eigenvalues -- 0.10027 0.10116 0.10512 0.11524 0.13039 Alpha virt. eigenvalues -- 0.13295 0.13465 0.13985 0.14917 0.15212 Alpha virt. eigenvalues -- 0.15798 0.16052 0.17081 0.17268 0.17773 Alpha virt. eigenvalues -- 0.18772 0.18972 0.19704 0.20781 0.20783 Alpha virt. eigenvalues -- 0.21394 0.21821 0.22351 0.23603 0.24205 Alpha virt. eigenvalues -- 0.24838 0.25001 0.25495 0.26454 0.27101 Alpha virt. eigenvalues -- 0.27890 0.28310 0.29667 0.30087 0.30492 Alpha virt. eigenvalues -- 0.31767 0.32023 0.33000 0.34667 0.36054 Alpha virt. eigenvalues -- 0.37820 0.38371 0.40817 0.41505 0.42306 Alpha virt. eigenvalues -- 0.44730 0.46070 0.47790 0.49487 0.49756 Alpha virt. eigenvalues -- 0.51034 0.51532 0.52330 0.53336 0.54034 Alpha virt. eigenvalues -- 0.54856 0.55307 0.55437 0.56892 0.59505 Alpha virt. eigenvalues -- 0.59630 0.60281 0.60612 0.61374 0.62544 Alpha virt. eigenvalues -- 0.63962 0.64111 0.65516 0.67123 0.69135 Alpha virt. eigenvalues -- 0.69214 0.70024 0.70609 0.71407 0.72791 Alpha virt. eigenvalues -- 0.74348 0.75129 0.76046 0.77471 0.78353 Alpha virt. eigenvalues -- 0.78903 0.82006 0.82595 0.82619 0.83529 Alpha virt. eigenvalues -- 0.84177 0.85796 0.86669 0.88219 0.90446 Alpha virt. eigenvalues -- 0.96953 0.99431 0.99431 0.99732 1.03628 Alpha virt. eigenvalues -- 1.04635 1.04738 1.07067 1.08038 1.11197 Alpha virt. eigenvalues -- 1.11264 1.13559 1.13669 1.14741 1.15679 Alpha virt. eigenvalues -- 1.17026 1.17407 1.17646 1.20734 1.24086 Alpha virt. eigenvalues -- 1.24145 1.27115 1.27925 1.30002 1.30841 Alpha virt. eigenvalues -- 1.31717 1.32449 1.33902 1.35264 1.36963 Alpha virt. eigenvalues -- 1.38569 1.40200 1.44418 1.48338 1.50068 Alpha virt. eigenvalues -- 1.51368 1.53728 1.58137 1.60752 1.62243 Alpha virt. eigenvalues -- 1.64534 1.66135 1.68109 1.68676 1.70907 Alpha virt. eigenvalues -- 1.72935 1.76656 1.79485 1.80894 1.80991 Alpha virt. eigenvalues -- 1.82411 1.88973 1.90525 1.92047 1.97591 Alpha virt. eigenvalues -- 1.99732 2.01421 2.02178 2.09032 2.09577 Alpha virt. eigenvalues -- 2.17722 2.19339 2.23946 2.25096 2.26177 Alpha virt. eigenvalues -- 2.33569 2.35729 2.37497 2.37627 2.40985 Alpha virt. eigenvalues -- 2.48479 2.56155 2.58106 2.61608 2.62443 Alpha virt. eigenvalues -- 2.63384 2.64512 2.65347 2.67939 2.71899 Alpha virt. eigenvalues -- 2.73045 2.75772 2.77392 2.79913 2.82187 Alpha virt. eigenvalues -- 2.83241 2.84140 2.88245 2.90048 2.92826 Alpha virt. eigenvalues -- 2.94806 3.01160 3.04306 3.05883 3.07732 Alpha virt. eigenvalues -- 3.09666 3.12634 3.13305 3.19426 3.20182 Alpha virt. eigenvalues -- 3.20832 3.25452 3.27814 3.29127 3.29492 Alpha virt. eigenvalues -- 3.31624 3.34506 3.36218 3.36847 3.37692 Alpha virt. eigenvalues -- 3.40143 3.43777 3.45524 3.46413 3.46999 Alpha virt. eigenvalues -- 3.49484 3.53574 3.54882 3.56447 3.57179 Alpha virt. eigenvalues -- 3.59759 3.60129 3.61229 3.63127 3.65493 Alpha virt. eigenvalues -- 3.66334 3.68705 3.69484 3.73437 3.77326 Alpha virt. eigenvalues -- 3.77605 3.79424 3.84513 3.89340 3.91191 Alpha virt. eigenvalues -- 3.92765 3.96564 4.00993 4.03494 4.09757 Alpha virt. eigenvalues -- 4.10630 4.17427 4.19374 4.29786 4.37919 Alpha virt. eigenvalues -- 4.44967 4.57417 4.65178 4.79588 4.90129 Alpha virt. eigenvalues -- 4.99960 5.07922 5.27491 5.39629 5.55561 Alpha virt. eigenvalues -- 5.96530 6.05770 6.81529 6.82827 6.88020 Alpha virt. eigenvalues -- 6.93673 7.02192 7.05332 7.25023 7.27272 Alpha virt. eigenvalues -- 7.30461 7.33574 23.66772 23.93801 23.99689 Alpha virt. eigenvalues -- 24.01727 24.08334 24.14058 24.17407 24.19729 Alpha virt. eigenvalues -- 49.98246 50.05106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760927 -0.355732 0.160007 -0.249155 0.050203 -0.009371 2 C -0.355732 6.263375 -1.100112 0.120216 -0.074008 0.135038 3 C 0.160007 -1.100112 6.980380 -0.030648 -0.043248 -0.567271 4 C -0.249155 0.120216 -0.030648 6.356005 0.151386 -0.035871 5 C 0.050203 -0.074008 -0.043248 0.151386 5.672092 -0.005974 6 C -0.009371 0.135038 -0.567271 -0.035871 -0.005974 5.951414 7 C -0.009290 0.030427 0.144026 -0.192239 0.297563 0.037576 8 C -0.023384 0.386200 -0.184021 -0.711598 -0.268543 0.117342 9 H -0.018031 0.024899 -0.102808 0.026978 -0.010391 0.034674 10 H 0.002013 0.000053 0.027691 0.000708 0.015414 -0.052491 11 H 0.000074 0.001610 0.006957 -0.044224 -0.137605 0.477059 12 O -0.001318 0.011636 -0.064542 -0.041619 0.210175 -0.049536 13 H -0.000301 -0.000547 0.021680 0.002380 0.067602 -0.080975 14 H 0.003302 -0.012740 -0.070003 0.445662 -0.049669 0.018189 15 O 0.005774 0.248357 -0.048952 0.048210 0.079224 -0.005840 16 H 0.432149 -0.041649 -0.007457 -0.000513 0.001346 -0.000434 17 H 0.385022 -0.022220 -0.008477 0.009226 -0.000077 0.000705 18 H 0.385022 -0.022220 -0.008477 0.009226 -0.000077 0.000705 7 8 9 10 11 12 1 C -0.009290 -0.023384 -0.018031 0.002013 0.000074 -0.001318 2 C 0.030427 0.386200 0.024899 0.000053 0.001610 0.011636 3 C 0.144026 -0.184021 -0.102808 0.027691 0.006957 -0.064542 4 C -0.192239 -0.711598 0.026978 0.000708 -0.044224 -0.041619 5 C 0.297563 -0.268543 -0.010391 0.015414 -0.137605 0.210175 6 C 0.037576 0.117342 0.034674 -0.052491 0.477059 -0.049536 7 C 5.577649 0.075931 -0.027446 0.395397 0.004312 0.012189 8 C 0.075931 7.256988 0.401098 -0.051511 0.026026 -0.008990 9 H -0.027446 0.401098 0.585003 -0.005753 -0.000432 0.000220 10 H 0.395397 -0.051511 -0.005753 0.587124 -0.006116 -0.000414 11 H 0.004312 0.026026 -0.000432 -0.006116 0.596780 -0.010245 12 O 0.012189 -0.008990 0.000220 -0.000414 -0.010245 8.137382 13 H -0.008025 -0.002549 -0.000017 -0.000104 0.011828 0.231841 14 H -0.010374 0.019290 -0.000370 0.000091 -0.000260 0.001794 15 O 0.001641 -0.157761 0.000435 0.000027 -0.000005 -0.000149 16 H 0.000649 -0.003943 0.000154 -0.000002 -0.000000 -0.000000 17 H 0.008668 -0.007413 -0.000907 -0.000005 0.000000 0.000003 18 H 0.008668 -0.007413 -0.000907 -0.000005 0.000000 0.000003 13 14 15 16 17 18 1 C -0.000301 0.003302 0.005774 0.432149 0.385022 0.385022 2 C -0.000547 -0.012740 0.248357 -0.041649 -0.022220 -0.022220 3 C 0.021680 -0.070003 -0.048952 -0.007457 -0.008477 -0.008477 4 C 0.002380 0.445662 0.048210 -0.000513 0.009226 0.009226 5 C 0.067602 -0.049669 0.079224 0.001346 -0.000077 -0.000077 6 C -0.080975 0.018189 -0.005840 -0.000434 0.000705 0.000705 7 C -0.008025 -0.010374 0.001641 0.000649 0.008668 0.008668 8 C -0.002549 0.019290 -0.157761 -0.003943 -0.007413 -0.007413 9 H -0.000017 -0.000370 0.000435 0.000154 -0.000907 -0.000907 10 H -0.000104 0.000091 0.000027 -0.000002 -0.000005 -0.000005 11 H 0.011828 -0.000260 -0.000005 -0.000000 0.000000 0.000000 12 O 0.231841 0.001794 -0.000149 -0.000000 0.000003 0.000003 13 H 0.488072 -0.000307 -0.000054 0.000000 0.000000 0.000000 14 H -0.000307 0.508998 0.009289 -0.000032 -0.000003 -0.000003 15 O -0.000054 0.009289 8.272690 0.004005 0.002192 0.002192 16 H 0.000000 -0.000032 0.004005 0.507888 -0.021626 -0.021626 17 H 0.000000 -0.000003 0.002192 -0.021626 0.549403 -0.034019 18 H 0.000000 -0.000003 0.002192 -0.021626 -0.034019 0.549403 Mulliken charges: 1 1 C -0.517912 2 C 0.407416 3 C 0.895273 4 C 0.135871 5 C 0.044586 6 C 0.035059 7 C -0.347321 8 C -0.855750 9 H 0.093599 10 H 0.087882 11 H 0.074240 12 O -0.428432 13 H 0.269474 14 H 0.137145 15 O -0.461275 16 H 0.151090 17 H 0.139528 18 H 0.139528 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.087767 2 C 0.407416 3 C 0.895273 4 C 0.273016 5 C 0.044586 6 C 0.109299 7 C -0.259439 8 C -0.762151 12 O -0.158958 15 O -0.461275 Electronic spatial extent (au): = 1579.1261 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1450 Y= 1.6070 Z= -0.0000 Tot= 4.4456 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.0761 YY= -47.0852 ZZ= -61.0661 XY= 2.1135 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0003 YY= 9.9906 ZZ= -3.9903 XY= 2.1135 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.2577 YYY= 43.5396 ZZZ= 0.0000 XYY= -21.1712 XXY= 11.3206 XXZ= -0.0000 XZZ= 6.1317 YZZ= -3.2348 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -573.2695 YYYY= -1166.9803 ZZZZ= -73.9121 XXXY= 77.8383 XXXZ= 0.0000 YYYX= 52.1461 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -371.2966 XXZZ= -115.7164 YYZZ= -254.4026 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 23.7699 N-N= 4.862712333227D+02 E-N=-2.046644153366D+03 KE= 4.584364522813D+02 Symmetry A' KE= 4.416148879097D+02 Symmetry A" KE= 1.682156437164D+01 B after Tr= -0.013024 -0.000000 0.003009 Rot= 1.000000 0.000000 -0.000405 0.000000 Ang= -0.05 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,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,5,A9,4,D8,0 O,5,B11,6,A10,7,D9,0 H,12,B12,5,A11,6,D10,0 H,4,B13,5,A12,6,D11,0 O,2,B14,1,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.51567117 B2=1.50173283 B3=1.39507384 B4=1.38830485 B5=1.39550701 B6=1.38942487 B7=1.3990783 B8=1.08124651 B9=1.08326435 B10=1.08552127 B11=1.36751955 B12=0.96390087 B13=1.0818359 B14=1.21501946 B15=1.08777032 B16=1.09297751 B17=1.09297751 A1=118.93010197 A2=117.90204379 A3=120.1372783 A4=120.09660799 A5=119.75064242 A6=119.76903284 A7=120.76337013 A8=120.03056964 A9=120.02527978 A10=122.42174956 A11=109.88625862 A12=120.26910573 A13=120.42955201 A14=108.65534745 A15=110.92959264 A16=110.92959264 D1=180. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=0. D11=180. D12=180. D13=180. D14=-59.65401701 D15=59.65401701 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H8O2\ESSELMAN\14-May- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H8O2 3-hydroxyacetophenone\ \0,1\C,0.0237113748,0.,0.0873791887\C,0.0406094616,0.,1.6029561584\C,1 .3629592616,0.,2.3147092742\C,1.3534814041,0.,3.7097509226\C,2.5493588 632,0.,4.4149228617\C,3.765420488,0.,3.7303544225\C,3.7744847964,0.,2. 340959123\C,2.5820979843,0.,1.6283268176\H,2.6082057285,0.,0.547395548 6\H,4.7209678967,0.,1.8140517369\H,4.6997948468,0.,4.2828949009\O,2.47 67183668,0.,5.7805117714\H,3.3644457079,0.,6.1560714299\H,0.4091630959 ,0.,4.2376068237\O,-1.0001182217,0.,2.2299794217\H,-1.0107225456,0.,-0 .2490591114\H,0.5350871834,0.8809948979,-0.3087806452\H,0.5350871834,- 0.8809948979,-0.3087806452\\Version=ES64L-G16RevC.01\State=1-A'\HF=-46 0.2605457\RMSD=2.736e-09\RMSF=4.982e-05\Dipole=1.7031599,0.,-0.397937\ Quadrupole=-2.1413111,-2.9666931,5.1080042,0.,4.9665758,0.\PG=CS [SG(C 8H6O2),X(H2)]\\@ The archive entry for this job was punched. CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 32 minutes 20.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 4.0 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu May 14 19:55:37 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385035/Gau-146436.chk" ---------------------------- C8H8O2 3-hydroxyacetophenone ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0237113748,0.,0.0873791887 C,0,0.0406094616,0.,1.6029561584 C,0,1.3629592616,0.,2.3147092742 C,0,1.3534814041,0.,3.7097509226 C,0,2.5493588632,0.,4.4149228617 C,0,3.765420488,0.,3.7303544225 C,0,3.7744847964,0.,2.340959123 C,0,2.5820979843,0.,1.6283268176 H,0,2.6082057285,0.,0.5473955486 H,0,4.7209678967,0.,1.8140517369 H,0,4.6997948468,0.,4.2828949009 O,0,2.4767183668,0.,5.7805117714 H,0,3.3644457079,0.,6.1560714299 H,0,0.4091630959,0.,4.2376068237 O,0,-1.0001182217,0.,2.2299794217 H,0,-1.0107225456,0.,-0.2490591114 H,0,0.5350871834,0.8809948979,-0.3087806452 H,0,0.5350871834,-0.8809948979,-0.3087806452 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5157 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0878 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.093 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.093 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5017 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.215 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3951 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3991 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3883 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0818 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3955 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.3675 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3894 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0855 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3891 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(12,13) 0.9639 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 108.6553 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 110.9296 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.9296 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 109.4405 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 109.4405 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 107.4236 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.9301 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 120.4296 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 120.6403 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.902 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.3289 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.769 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.1373 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 119.5936 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 120.2691 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.0966 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 117.4816 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 122.4217 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.7506 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.0253 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.2241 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.4909 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 119.4785 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 120.0306 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 119.7555 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.7634 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 119.4811 calculate D2E/DX2 analytically ! ! A28 A(5,12,13) 109.8863 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,15) 0.0 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -59.654 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,15) 120.346 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 59.654 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,15) -120.346 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(15,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(15,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,14) 0.0 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,14) 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(14,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D22 D(14,4,5,12) 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(4,5,12,13) 180.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,12,13) 0.0 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D31 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D32 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D36 D(10,7,8,9) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023711 -0.000000 0.087379 2 6 0 0.040609 -0.000000 1.602956 3 6 0 1.362959 -0.000000 2.314709 4 6 0 1.353481 -0.000000 3.709751 5 6 0 2.549359 0.000000 4.414923 6 6 0 3.765420 0.000000 3.730354 7 6 0 3.774485 0.000000 2.340959 8 6 0 2.582098 0.000000 1.628327 9 1 0 2.608206 0.000000 0.547396 10 1 0 4.720968 0.000000 1.814052 11 1 0 4.699795 0.000000 4.282895 12 8 0 2.476718 0.000000 5.780512 13 1 0 3.364446 0.000000 6.156071 14 1 0 0.409163 -0.000000 4.237607 15 8 0 -1.000118 -0.000000 2.229979 16 1 0 -1.010723 -0.000000 -0.249059 17 1 0 0.535087 0.880995 -0.308781 18 1 0 0.535087 -0.880995 -0.308781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515671 0.000000 3 C 2.598958 1.501733 0.000000 4 C 3.858739 2.482381 1.395074 0.000000 5 C 5.010642 3.768419 2.412145 1.388305 0.000000 6 C 5.222227 4.289527 2.788525 2.412027 1.395507 7 C 4.375720 3.806110 2.411668 2.781160 2.408788 8 C 2.986614 2.541615 1.399078 2.416987 2.786788 9 H 2.625114 2.776105 2.161952 3.402179 3.867975 10 H 5.004560 4.685116 3.395126 3.864407 3.388276 11 H 6.282365 5.374949 3.874045 3.395042 2.154485 12 O 6.199113 4.835969 3.640363 2.355783 1.367520 13 H 6.927448 5.637264 4.331514 3.166775 1.922489 14 H 4.168089 2.660304 2.146453 1.081836 2.147529 15 O 2.374650 1.215019 2.364596 2.780136 4.168065 16 H 1.087770 2.129615 3.493891 4.611034 5.867445 17 H 1.092978 2.162267 2.888637 4.194582 5.210261 18 H 1.092978 2.162267 2.888637 4.194582 5.210261 6 7 8 9 10 6 C 0.000000 7 C 1.389425 0.000000 8 C 2.412213 1.389112 0.000000 9 H 3.386794 2.139410 1.081247 0.000000 10 H 2.141328 1.083264 2.146918 2.463368 0.000000 11 H 1.085521 2.151119 3.395787 4.281203 2.468934 12 O 2.421549 3.676237 4.153522 5.234768 4.557352 13 H 2.458635 3.837084 4.594838 5.659430 4.548988 14 H 3.394373 3.862986 3.395584 4.295748 4.946239 15 O 4.996147 4.775893 3.632390 3.981343 5.736185 16 H 6.216693 5.441177 4.053756 3.705534 6.091691 17 H 5.246505 4.276794 2.952760 2.409774 4.775371 18 H 5.246505 4.276794 2.952760 2.409774 4.775371 11 12 13 14 15 11 H 0.000000 12 O 2.680471 0.000000 13 H 2.300423 0.963901 0.000000 14 H 4.290871 2.579795 3.523379 0.000000 15 O 6.058339 4.969373 5.870572 2.452884 0.000000 16 H 7.290310 6.965484 7.756790 4.705980 2.479061 17 H 6.261344 6.451788 7.111662 4.632672 3.094885 18 H 6.261344 6.451788 7.111662 4.632672 3.094885 16 17 18 16 H 0.000000 17 H 1.780238 0.000000 18 H 1.780238 1.761990 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150716 -3.142488 0.000000 2 6 0 0.690319 -1.881568 0.000000 3 6 0 0.000000 -0.547903 0.000000 4 6 0 0.794815 0.598613 0.000000 5 6 0 0.205210 1.855497 0.000000 6 6 0 -1.185061 1.976280 0.000000 7 6 0 -1.976349 0.834193 0.000000 8 6 0 -1.393834 -0.426881 0.000000 9 1 0 -2.025180 -1.304660 0.000000 10 1 0 -3.055091 0.933077 0.000000 11 1 0 -1.644852 2.959616 0.000000 12 8 0 1.035562 2.942062 0.000000 13 1 0 0.514445 3.752952 0.000000 14 1 0 1.872304 0.501734 0.000000 15 8 0 1.903356 -1.950954 0.000000 16 1 0 0.513603 -4.003838 0.000000 17 1 0 -0.796437 -3.181106 0.880995 18 1 0 -0.796437 -3.181106 -0.880995 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6363297 0.9388197 0.6952695 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A' symmetry. There are 92 symmetry adapted cartesian basis functions of A" symmetry. There are 226 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.2712333227 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 318 RedAO= T EigKep= 2.04D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385035/Gau-146436.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') (A") (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (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) = -460.260545660 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 318 NBasis= 318 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 318 NOA= 36 NOB= 36 NVA= 282 NVB= 282 **** Warning!!: The largest alpha MO coefficient is 0.22082105D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1950503740. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 54. 54 vectors produced by pass 0 Test12= 1.88D-14 1.85D-09 XBig12= 1.52D+02 7.54D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.88D-14 1.85D-09 XBig12= 4.24D+01 1.33D+00. 54 vectors produced by pass 2 Test12= 1.88D-14 1.85D-09 XBig12= 4.63D-01 1.08D-01. 54 vectors produced by pass 3 Test12= 1.88D-14 1.85D-09 XBig12= 1.58D-03 4.61D-03. 54 vectors produced by pass 4 Test12= 1.88D-14 1.85D-09 XBig12= 4.09D-06 1.91D-04. 49 vectors produced by pass 5 Test12= 1.88D-14 1.85D-09 XBig12= 6.93D-09 8.18D-06. 21 vectors produced by pass 6 Test12= 1.88D-14 1.85D-09 XBig12= 8.71D-12 3.28D-07. 3 vectors produced by pass 7 Test12= 1.88D-14 1.85D-09 XBig12= 1.00D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 343 with 54 vectors. Isotropic polarizability for W= 0.000000 102.13 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') (A") (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (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 -- -19.16851 -19.11426 -10.26627 -10.25054 -10.19490 Alpha occ. eigenvalues -- -10.19380 -10.19292 -10.18752 -10.18185 -10.17683 Alpha occ. eigenvalues -- -1.07861 -1.04878 -0.87451 -0.78383 -0.76548 Alpha occ. eigenvalues -- -0.73891 -0.65645 -0.62255 -0.59057 -0.52539 Alpha occ. eigenvalues -- -0.51663 -0.49203 -0.46990 -0.45299 -0.44993 Alpha occ. eigenvalues -- -0.43289 -0.42682 -0.40459 -0.40142 -0.38748 Alpha occ. eigenvalues -- -0.37686 -0.36142 -0.35046 -0.27322 -0.26076 Alpha occ. eigenvalues -- -0.24625 Alpha virt. eigenvalues -- -0.07017 -0.01907 -0.01245 0.00062 0.01587 Alpha virt. eigenvalues -- 0.02445 0.03666 0.03671 0.04448 0.05547 Alpha virt. eigenvalues -- 0.06191 0.06416 0.06539 0.08354 0.08449 Alpha virt. eigenvalues -- 0.10027 0.10116 0.10512 0.11524 0.13039 Alpha virt. eigenvalues -- 0.13295 0.13465 0.13985 0.14917 0.15212 Alpha virt. eigenvalues -- 0.15798 0.16052 0.17081 0.17268 0.17773 Alpha virt. eigenvalues -- 0.18772 0.18972 0.19704 0.20781 0.20783 Alpha virt. eigenvalues -- 0.21394 0.21821 0.22351 0.23603 0.24205 Alpha virt. eigenvalues -- 0.24838 0.25001 0.25495 0.26454 0.27101 Alpha virt. eigenvalues -- 0.27890 0.28310 0.29667 0.30087 0.30492 Alpha virt. eigenvalues -- 0.31767 0.32023 0.33000 0.34667 0.36054 Alpha virt. eigenvalues -- 0.37820 0.38371 0.40817 0.41505 0.42306 Alpha virt. eigenvalues -- 0.44730 0.46070 0.47790 0.49487 0.49756 Alpha virt. eigenvalues -- 0.51034 0.51532 0.52330 0.53336 0.54034 Alpha virt. eigenvalues -- 0.54856 0.55307 0.55437 0.56892 0.59505 Alpha virt. eigenvalues -- 0.59630 0.60281 0.60612 0.61374 0.62544 Alpha virt. eigenvalues -- 0.63962 0.64111 0.65516 0.67123 0.69135 Alpha virt. eigenvalues -- 0.69214 0.70024 0.70609 0.71407 0.72791 Alpha virt. eigenvalues -- 0.74348 0.75129 0.76046 0.77471 0.78353 Alpha virt. eigenvalues -- 0.78903 0.82006 0.82595 0.82619 0.83529 Alpha virt. eigenvalues -- 0.84177 0.85796 0.86669 0.88219 0.90446 Alpha virt. eigenvalues -- 0.96953 0.99431 0.99431 0.99732 1.03628 Alpha virt. eigenvalues -- 1.04635 1.04738 1.07067 1.08038 1.11197 Alpha virt. eigenvalues -- 1.11264 1.13559 1.13669 1.14741 1.15679 Alpha virt. eigenvalues -- 1.17026 1.17407 1.17646 1.20734 1.24086 Alpha virt. eigenvalues -- 1.24145 1.27115 1.27925 1.30002 1.30841 Alpha virt. eigenvalues -- 1.31717 1.32449 1.33902 1.35264 1.36963 Alpha virt. eigenvalues -- 1.38569 1.40200 1.44418 1.48338 1.50068 Alpha virt. eigenvalues -- 1.51368 1.53728 1.58137 1.60752 1.62243 Alpha virt. eigenvalues -- 1.64534 1.66135 1.68109 1.68676 1.70907 Alpha virt. eigenvalues -- 1.72935 1.76656 1.79485 1.80894 1.80991 Alpha virt. eigenvalues -- 1.82411 1.88973 1.90525 1.92047 1.97591 Alpha virt. eigenvalues -- 1.99732 2.01421 2.02178 2.09032 2.09577 Alpha virt. eigenvalues -- 2.17722 2.19339 2.23946 2.25096 2.26177 Alpha virt. eigenvalues -- 2.33569 2.35729 2.37497 2.37627 2.40985 Alpha virt. eigenvalues -- 2.48479 2.56155 2.58106 2.61608 2.62443 Alpha virt. eigenvalues -- 2.63384 2.64512 2.65347 2.67939 2.71899 Alpha virt. eigenvalues -- 2.73045 2.75772 2.77392 2.79913 2.82187 Alpha virt. eigenvalues -- 2.83241 2.84140 2.88245 2.90048 2.92826 Alpha virt. eigenvalues -- 2.94806 3.01160 3.04306 3.05883 3.07732 Alpha virt. eigenvalues -- 3.09666 3.12634 3.13305 3.19426 3.20182 Alpha virt. eigenvalues -- 3.20832 3.25452 3.27814 3.29127 3.29492 Alpha virt. eigenvalues -- 3.31624 3.34506 3.36218 3.36847 3.37692 Alpha virt. eigenvalues -- 3.40143 3.43777 3.45524 3.46413 3.46999 Alpha virt. eigenvalues -- 3.49484 3.53574 3.54882 3.56447 3.57179 Alpha virt. eigenvalues -- 3.59759 3.60129 3.61229 3.63127 3.65493 Alpha virt. eigenvalues -- 3.66334 3.68705 3.69484 3.73437 3.77326 Alpha virt. eigenvalues -- 3.77605 3.79424 3.84513 3.89340 3.91191 Alpha virt. eigenvalues -- 3.92765 3.96564 4.00993 4.03494 4.09757 Alpha virt. eigenvalues -- 4.10630 4.17427 4.19374 4.29786 4.37919 Alpha virt. eigenvalues -- 4.44967 4.57417 4.65178 4.79588 4.90129 Alpha virt. eigenvalues -- 4.99960 5.07922 5.27491 5.39629 5.55561 Alpha virt. eigenvalues -- 5.96530 6.05770 6.81529 6.82827 6.88020 Alpha virt. eigenvalues -- 6.93673 7.02192 7.05332 7.25023 7.27272 Alpha virt. eigenvalues -- 7.30461 7.33574 23.66772 23.93801 23.99689 Alpha virt. eigenvalues -- 24.01727 24.08334 24.14058 24.17407 24.19729 Alpha virt. eigenvalues -- 49.98246 50.05106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760927 -0.355732 0.160007 -0.249155 0.050203 -0.009371 2 C -0.355732 6.263375 -1.100112 0.120216 -0.074007 0.135038 3 C 0.160007 -1.100112 6.980380 -0.030648 -0.043248 -0.567271 4 C -0.249155 0.120216 -0.030648 6.356005 0.151386 -0.035871 5 C 0.050203 -0.074007 -0.043248 0.151386 5.672092 -0.005975 6 C -0.009371 0.135038 -0.567271 -0.035871 -0.005975 5.951415 7 C -0.009290 0.030427 0.144026 -0.192239 0.297563 0.037576 8 C -0.023384 0.386200 -0.184021 -0.711598 -0.268543 0.117342 9 H -0.018031 0.024899 -0.102808 0.026978 -0.010391 0.034674 10 H 0.002013 0.000053 0.027691 0.000708 0.015414 -0.052491 11 H 0.000074 0.001610 0.006957 -0.044224 -0.137605 0.477059 12 O -0.001318 0.011636 -0.064542 -0.041619 0.210175 -0.049536 13 H -0.000301 -0.000547 0.021680 0.002380 0.067602 -0.080975 14 H 0.003302 -0.012740 -0.070003 0.445662 -0.049669 0.018189 15 O 0.005774 0.248357 -0.048952 0.048210 0.079224 -0.005840 16 H 0.432149 -0.041649 -0.007457 -0.000513 0.001346 -0.000434 17 H 0.385022 -0.022220 -0.008477 0.009226 -0.000077 0.000705 18 H 0.385022 -0.022220 -0.008477 0.009226 -0.000077 0.000705 7 8 9 10 11 12 1 C -0.009290 -0.023384 -0.018031 0.002013 0.000074 -0.001318 2 C 0.030427 0.386200 0.024899 0.000053 0.001610 0.011636 3 C 0.144026 -0.184021 -0.102808 0.027691 0.006957 -0.064542 4 C -0.192239 -0.711598 0.026978 0.000708 -0.044224 -0.041619 5 C 0.297563 -0.268543 -0.010391 0.015414 -0.137605 0.210175 6 C 0.037576 0.117342 0.034674 -0.052491 0.477059 -0.049536 7 C 5.577648 0.075931 -0.027446 0.395397 0.004312 0.012189 8 C 0.075931 7.256988 0.401098 -0.051511 0.026026 -0.008990 9 H -0.027446 0.401098 0.585003 -0.005753 -0.000432 0.000220 10 H 0.395397 -0.051511 -0.005753 0.587124 -0.006116 -0.000414 11 H 0.004312 0.026026 -0.000432 -0.006116 0.596780 -0.010245 12 O 0.012189 -0.008990 0.000220 -0.000414 -0.010245 8.137382 13 H -0.008025 -0.002549 -0.000017 -0.000104 0.011828 0.231841 14 H -0.010374 0.019290 -0.000370 0.000091 -0.000260 0.001794 15 O 0.001641 -0.157761 0.000435 0.000027 -0.000005 -0.000149 16 H 0.000649 -0.003943 0.000154 -0.000002 -0.000000 -0.000000 17 H 0.008668 -0.007413 -0.000907 -0.000005 0.000000 0.000003 18 H 0.008668 -0.007413 -0.000907 -0.000005 0.000000 0.000003 13 14 15 16 17 18 1 C -0.000301 0.003302 0.005774 0.432149 0.385022 0.385022 2 C -0.000547 -0.012740 0.248357 -0.041649 -0.022220 -0.022220 3 C 0.021680 -0.070003 -0.048952 -0.007457 -0.008477 -0.008477 4 C 0.002380 0.445662 0.048210 -0.000513 0.009226 0.009226 5 C 0.067602 -0.049669 0.079224 0.001346 -0.000077 -0.000077 6 C -0.080975 0.018189 -0.005840 -0.000434 0.000705 0.000705 7 C -0.008025 -0.010374 0.001641 0.000649 0.008668 0.008668 8 C -0.002549 0.019290 -0.157761 -0.003943 -0.007413 -0.007413 9 H -0.000017 -0.000370 0.000435 0.000154 -0.000907 -0.000907 10 H -0.000104 0.000091 0.000027 -0.000002 -0.000005 -0.000005 11 H 0.011828 -0.000260 -0.000005 -0.000000 0.000000 0.000000 12 O 0.231841 0.001794 -0.000149 -0.000000 0.000003 0.000003 13 H 0.488072 -0.000307 -0.000054 0.000000 0.000000 0.000000 14 H -0.000307 0.508998 0.009289 -0.000032 -0.000003 -0.000003 15 O -0.000054 0.009289 8.272689 0.004005 0.002192 0.002192 16 H 0.000000 -0.000032 0.004005 0.507888 -0.021626 -0.021626 17 H 0.000000 -0.000003 0.002192 -0.021626 0.549403 -0.034019 18 H 0.000000 -0.000003 0.002192 -0.021626 -0.034019 0.549403 Mulliken charges: 1 1 C -0.517912 2 C 0.407415 3 C 0.895273 4 C 0.135870 5 C 0.044586 6 C 0.035059 7 C -0.347321 8 C -0.855750 9 H 0.093599 10 H 0.087882 11 H 0.074240 12 O -0.428432 13 H 0.269474 14 H 0.137145 15 O -0.461275 16 H 0.151090 17 H 0.139528 18 H 0.139528 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.087767 2 C 0.407415 3 C 0.895273 4 C 0.273016 5 C 0.044586 6 C 0.109299 7 C -0.259439 8 C -0.762151 12 O -0.158958 15 O -0.461275 APT charges: 1 1 C -0.118663 2 C 1.001316 3 C -0.187528 4 C -0.125342 5 C 0.549546 6 C -0.109881 7 C 0.014618 8 C -0.115299 9 H 0.050666 10 H 0.033367 11 H 0.031501 12 O -0.710284 13 H 0.282018 14 H 0.100840 15 O -0.749718 16 H 0.019075 17 H 0.016884 18 H 0.016884 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.065819 2 C 1.001316 3 C -0.187528 4 C -0.024501 5 C 0.549546 6 C -0.078380 7 C 0.047984 8 C -0.064633 12 O -0.428267 15 O -0.749718 Electronic spatial extent (au): = 1579.1261 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1450 Y= 1.6070 Z= -0.0000 Tot= 4.4456 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.0761 YY= -47.0852 ZZ= -61.0661 XY= 2.1135 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0003 YY= 9.9906 ZZ= -3.9903 XY= 2.1135 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.2577 YYY= 43.5396 ZZZ= -0.0000 XYY= -21.1712 XXY= 11.3206 XXZ= -0.0000 XZZ= 6.1317 YZZ= -3.2348 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -573.2695 YYYY= -1166.9803 ZZZZ= -73.9121 XXXY= 77.8383 XXXZ= 0.0000 YYYX= 52.1461 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -371.2966 XXZZ= -115.7164 YYZZ= -254.4026 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 23.7699 N-N= 4.862712333227D+02 E-N=-2.046644153890D+03 KE= 4.584364523035D+02 Symmetry A' KE= 4.416148879528D+02 Symmetry A" KE= 1.682156435078D+01 Exact polarizability: 112.123 -5.543 134.996 0.000 -0.000 59.286 Approx polarizability: 195.041 -6.951 194.503 -0.000 0.000 93.170 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 --- -2.9274 -1.7946 -0.0011 -0.0009 -0.0009 5.2093 Low frequencies --- 46.8999 147.3443 149.8875 Diagonal vibrational polarizability: 6.1553529 17.0539296 79.0135169 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 -- 46.8973 147.3443 149.8870 Red. masses -- 4.3426 4.6424 1.0267 Frc consts -- 0.0056 0.0594 0.0136 IR Inten -- 3.4452 0.5503 0.0235 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.34 -0.00 -0.00 -0.12 -0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.03 0.00 0.00 0.04 -0.00 0.00 0.01 3 6 -0.00 -0.00 -0.03 0.00 0.00 0.29 -0.00 -0.00 0.01 4 6 -0.00 -0.00 0.04 0.00 0.00 0.31 -0.00 -0.00 0.00 5 6 0.00 -0.00 0.05 -0.00 0.00 0.03 0.00 -0.00 0.00 6 6 0.00 0.00 -0.05 -0.00 -0.00 -0.20 0.00 0.00 0.01 7 6 -0.00 0.00 -0.13 0.00 -0.00 -0.08 -0.00 0.00 0.01 8 6 -0.00 0.00 -0.11 0.00 -0.00 0.18 -0.00 0.00 0.01 9 1 -0.00 0.00 -0.17 0.00 -0.00 0.20 -0.00 0.00 0.00 10 1 -0.00 0.00 -0.22 0.00 -0.00 -0.23 -0.00 0.00 0.01 11 1 0.00 0.00 -0.05 -0.00 -0.00 -0.47 0.00 0.00 0.02 12 8 0.00 -0.00 0.16 -0.00 0.00 -0.08 0.00 -0.00 -0.01 13 1 0.00 -0.00 0.16 -0.00 0.00 -0.28 0.00 -0.00 -0.01 14 1 -0.00 -0.00 0.10 0.00 0.00 0.38 -0.00 -0.00 -0.00 15 8 0.00 0.00 -0.29 0.00 -0.00 -0.19 -0.00 0.00 -0.03 16 1 0.00 -0.00 0.42 -0.00 -0.00 -0.26 0.00 0.00 0.53 17 1 0.11 0.18 0.42 -0.01 -0.14 -0.14 -0.45 0.22 -0.32 18 1 -0.11 -0.18 0.42 0.01 0.14 -0.14 0.45 -0.22 -0.32 4 5 6 A' A" A" Frequencies -- 191.3110 230.6461 296.4343 Red. masses -- 5.1476 4.3750 1.0995 Frc consts -- 0.1110 0.1371 0.0569 IR Inten -- 2.8485 0.0361 103.7871 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.12 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.00 2 6 -0.03 0.04 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 3 6 -0.18 -0.04 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.12 -0.10 0.00 0.00 0.00 -0.24 -0.00 0.00 0.03 5 6 0.01 -0.06 -0.00 0.00 0.00 -0.13 -0.00 0.00 0.00 6 6 0.02 0.06 -0.00 -0.00 0.00 -0.26 -0.00 -0.00 -0.02 7 6 -0.06 0.10 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 8 6 -0.18 0.04 0.00 0.00 -0.00 0.26 0.00 -0.00 -0.00 9 1 -0.24 0.08 0.00 0.00 -0.00 0.58 0.00 -0.00 -0.00 10 1 -0.06 0.19 -0.00 0.00 -0.00 0.07 -0.00 -0.00 0.00 11 1 0.09 0.09 -0.00 -0.00 0.00 -0.39 -0.00 -0.00 -0.08 12 8 0.18 -0.19 -0.00 0.00 0.00 0.26 0.00 -0.00 -0.07 13 1 0.31 -0.10 -0.00 0.00 0.00 0.33 0.00 0.00 0.99 14 1 -0.13 -0.19 0.00 0.00 0.00 -0.33 -0.00 0.00 0.07 15 8 -0.01 0.28 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 16 1 0.41 0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 17 1 0.24 -0.24 -0.00 -0.05 -0.01 -0.05 -0.00 0.00 -0.00 18 1 0.24 -0.24 0.00 0.05 0.01 -0.05 0.00 -0.00 -0.00 7 8 9 A' A' A" Frequencies -- 336.8467 409.1266 428.1655 Red. masses -- 3.7936 6.0472 3.1959 Frc consts -- 0.2536 0.5964 0.3452 IR Inten -- 1.8717 11.3041 0.2081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.30 -0.00 -0.06 -0.01 0.00 0.00 0.00 0.02 2 6 0.06 0.12 -0.00 -0.16 0.07 0.00 -0.00 -0.00 -0.17 3 6 0.01 0.01 0.00 -0.04 -0.00 0.00 -0.00 -0.00 -0.20 4 6 -0.01 -0.03 0.00 0.19 -0.12 -0.00 0.00 -0.00 0.19 5 6 -0.03 -0.08 0.00 0.22 -0.12 -0.00 0.00 -0.00 -0.04 6 6 -0.03 -0.10 -0.00 0.22 -0.20 0.00 0.00 -0.00 -0.18 7 6 -0.02 -0.12 0.00 0.07 -0.06 -0.00 0.00 0.00 0.23 8 6 0.00 -0.09 0.00 -0.01 -0.07 -0.00 -0.00 0.00 -0.04 9 1 0.04 -0.11 0.00 0.02 -0.09 -0.00 -0.00 0.00 -0.02 10 1 -0.03 -0.14 0.00 0.09 0.09 -0.00 0.00 0.00 0.54 11 1 -0.05 -0.11 -0.00 0.30 -0.16 0.00 0.00 0.00 -0.33 12 8 0.09 -0.18 -0.00 -0.16 0.16 -0.00 -0.00 0.00 0.03 13 1 0.21 -0.10 -0.00 -0.53 -0.07 0.00 -0.00 -0.00 -0.16 14 1 -0.01 -0.03 0.00 0.16 -0.35 -0.00 0.00 -0.00 0.49 15 8 0.06 0.14 0.00 -0.16 0.27 -0.00 -0.00 -0.00 0.06 16 1 -0.38 0.11 0.00 0.03 0.05 -0.00 0.00 0.00 0.18 17 1 -0.15 0.48 -0.00 -0.05 -0.08 0.00 0.07 0.20 0.08 18 1 -0.15 0.48 0.00 -0.05 -0.08 -0.00 -0.07 -0.20 0.08 10 11 12 A' A" A' Frequencies -- 488.5942 518.4359 549.9334 Red. masses -- 3.7659 3.2578 6.4251 Frc consts -- 0.5297 0.5159 1.1448 IR Inten -- 3.8688 6.5332 3.1782 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 -0.02 0.03 -0.00 2 6 -0.16 0.06 0.00 -0.00 0.00 -0.23 0.09 -0.06 0.00 3 6 0.07 0.09 -0.00 -0.00 0.00 -0.09 -0.19 -0.12 0.00 4 6 0.01 0.15 0.00 0.00 0.00 -0.00 -0.23 -0.01 -0.00 5 6 -0.03 0.12 -0.00 0.00 0.00 0.27 0.11 0.20 -0.00 6 6 -0.08 -0.06 -0.00 -0.00 -0.00 0.03 0.09 -0.05 0.00 7 6 0.03 -0.18 0.00 0.00 -0.00 -0.13 0.07 -0.11 0.00 8 6 0.11 -0.11 -0.00 0.00 -0.00 0.18 -0.22 -0.25 -0.00 9 1 0.26 -0.21 -0.00 0.00 -0.00 0.28 -0.34 -0.17 -0.00 10 1 0.02 -0.28 0.00 0.00 -0.00 -0.46 0.09 0.09 0.00 11 1 -0.27 -0.15 0.00 -0.00 -0.00 -0.31 -0.13 -0.15 0.00 12 8 0.18 0.01 0.00 0.00 0.00 -0.08 0.17 0.31 0.00 13 1 0.39 0.14 0.00 0.00 0.00 -0.08 0.11 0.27 0.00 14 1 0.02 0.24 0.00 0.00 0.00 -0.31 -0.25 -0.26 0.00 15 8 -0.17 0.06 -0.00 -0.00 -0.00 0.08 0.10 -0.03 -0.00 16 1 0.25 0.11 -0.00 0.00 0.00 0.23 -0.23 -0.13 0.00 17 1 0.01 -0.31 0.01 0.14 0.30 0.12 -0.04 0.18 -0.01 18 1 0.01 -0.31 -0.01 -0.14 -0.30 0.12 -0.04 0.18 0.01 13 14 15 A' A" A" Frequencies -- 595.6606 638.7064 693.9904 Red. masses -- 4.3678 2.9874 2.0630 Frc consts -- 0.9131 0.7180 0.5854 IR Inten -- 22.7871 0.0505 24.5531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.22 0.00 0.00 0.00 0.04 0.00 0.00 -0.02 2 6 0.06 -0.18 0.00 0.00 0.00 0.22 -0.00 -0.00 -0.06 3 6 0.07 -0.12 -0.00 -0.00 0.00 -0.19 0.00 -0.00 0.20 4 6 -0.06 0.00 -0.00 0.00 -0.00 -0.05 -0.00 -0.00 -0.09 5 6 -0.07 0.03 0.00 0.00 -0.00 0.26 -0.00 0.00 0.07 6 6 -0.04 0.13 -0.00 0.00 -0.00 -0.08 0.00 0.00 -0.06 7 6 0.12 0.03 0.00 -0.00 0.00 0.08 0.00 -0.00 0.15 8 6 0.12 0.01 0.00 -0.00 0.00 -0.05 0.00 -0.00 -0.11 9 1 0.03 0.08 0.00 -0.00 -0.00 0.09 -0.00 0.00 -0.62 10 1 0.11 -0.10 -0.00 -0.00 0.00 0.07 0.00 -0.00 -0.10 11 1 -0.10 0.10 -0.00 0.00 -0.00 -0.51 -0.00 0.00 -0.49 12 8 -0.02 0.00 -0.00 0.00 0.00 -0.04 -0.00 -0.00 0.01 13 1 0.02 0.02 -0.00 -0.00 -0.00 -0.10 -0.00 -0.00 0.00 14 1 -0.04 0.16 -0.00 0.00 -0.00 -0.16 -0.00 0.00 -0.46 15 8 0.08 0.25 -0.00 0.00 -0.00 -0.06 -0.00 0.00 0.02 16 1 -0.54 -0.48 -0.00 0.00 0.00 -0.26 -0.00 -0.00 0.08 17 1 -0.24 0.02 -0.01 -0.22 -0.40 -0.14 0.08 0.14 0.05 18 1 -0.24 0.02 0.01 0.22 0.40 -0.14 -0.08 -0.14 0.05 16 17 18 A' A" A" Frequencies -- 716.8912 784.9367 886.8870 Red. masses -- 6.0362 1.5205 1.4136 Frc consts -- 1.8278 0.5520 0.6551 IR Inten -- 7.1857 37.1017 0.3498 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.16 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.01 2 6 -0.10 0.07 0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.00 3 6 -0.01 -0.13 -0.00 0.00 -0.00 0.09 -0.00 0.00 -0.03 4 6 -0.23 -0.05 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.01 5 6 -0.08 0.01 0.00 0.00 0.00 0.11 0.00 0.00 0.06 6 6 0.07 0.19 0.00 -0.00 -0.00 -0.10 0.00 -0.00 -0.13 7 6 0.44 -0.00 -0.00 -0.00 -0.00 -0.05 0.00 0.00 0.01 8 6 0.12 -0.12 0.00 0.00 0.00 -0.11 -0.00 -0.00 0.12 9 1 -0.12 0.05 0.00 0.00 0.00 0.49 -0.00 -0.00 -0.67 10 1 0.44 -0.07 0.00 -0.00 -0.00 0.66 0.00 0.00 -0.07 11 1 -0.09 0.12 0.00 -0.00 -0.00 0.46 0.00 -0.00 0.71 12 8 -0.13 -0.09 -0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.01 13 1 -0.14 -0.10 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 14 1 -0.23 0.01 0.00 0.00 0.00 -0.21 -0.00 0.00 0.02 15 8 -0.12 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 16 1 0.31 0.34 -0.00 -0.00 -0.00 0.06 0.00 -0.00 -0.04 17 1 0.11 0.02 0.01 0.05 0.08 0.03 -0.04 -0.05 -0.02 18 1 0.11 0.02 -0.01 -0.05 -0.08 0.03 0.04 0.05 -0.02 19 20 21 A' A" A" Frequencies -- 888.5943 927.6184 970.2704 Red. masses -- 4.8688 1.4222 1.3156 Frc consts -- 2.2651 0.7210 0.7297 IR Inten -- 61.3505 15.4522 0.0347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.15 -0.00 0.00 -0.00 -0.03 -0.00 0.00 0.00 2 6 0.10 0.15 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 3 6 -0.06 0.23 0.00 -0.00 0.00 0.05 0.00 -0.00 0.01 4 6 -0.05 0.20 0.00 0.00 0.00 -0.17 -0.00 -0.00 -0.03 5 6 0.00 0.05 -0.00 -0.00 0.00 0.07 0.00 -0.00 0.01 6 6 0.18 -0.09 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.06 7 6 0.12 0.01 -0.00 0.00 0.00 0.03 -0.00 0.00 -0.13 8 6 -0.15 -0.09 -0.00 -0.00 -0.00 -0.02 0.00 0.00 0.08 9 1 -0.10 -0.13 0.00 -0.00 -0.00 0.10 0.00 0.00 -0.47 10 1 0.17 0.41 0.00 0.00 0.00 -0.14 -0.00 -0.00 0.77 11 1 0.17 -0.09 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.37 12 8 -0.11 -0.17 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 13 1 0.01 -0.10 -0.00 0.00 -0.00 -0.03 -0.00 -0.00 -0.01 14 1 -0.04 0.27 -0.00 0.00 0.00 0.95 -0.00 -0.00 0.14 15 8 0.13 -0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 1 0.01 -0.03 0.00 -0.00 -0.00 0.06 0.00 0.00 -0.01 17 1 -0.12 -0.38 0.02 0.07 0.10 0.03 -0.00 -0.00 -0.00 18 1 -0.12 -0.38 -0.02 -0.07 -0.10 0.03 0.00 0.00 -0.00 22 23 24 A' A' A" Frequencies -- 985.0571 1016.0264 1046.8493 Red. masses -- 1.9221 6.0564 1.9081 Frc consts -- 1.0989 3.6836 1.2320 IR Inten -- 6.2897 6.7507 0.6792 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.16 2 6 -0.04 -0.12 0.00 -0.01 0.01 0.00 0.00 0.00 0.21 3 6 -0.01 0.05 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.08 4 6 0.02 0.11 0.00 0.41 -0.02 0.00 -0.00 -0.00 0.03 5 6 -0.01 0.04 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.05 -0.07 -0.00 -0.17 0.32 -0.00 -0.00 0.00 -0.00 7 6 0.03 0.00 -0.00 0.07 -0.00 0.00 -0.00 -0.00 0.00 8 6 -0.03 -0.01 0.00 -0.24 -0.31 0.00 0.00 0.00 0.02 9 1 -0.06 0.01 -0.00 -0.34 -0.25 -0.00 0.00 -0.00 -0.10 10 1 0.05 0.17 0.00 0.06 0.05 -0.00 -0.00 -0.00 -0.00 11 1 0.01 -0.09 0.00 -0.28 0.28 0.00 0.00 0.00 0.01 12 8 -0.03 -0.05 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 13 1 0.07 0.01 0.00 0.07 0.04 -0.00 -0.00 -0.00 0.00 14 1 0.04 0.29 -0.00 0.42 -0.03 -0.00 -0.00 -0.00 -0.14 15 8 -0.09 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 16 1 -0.36 -0.41 0.00 -0.05 -0.05 0.00 0.00 0.00 0.34 17 1 0.05 0.49 -0.06 0.00 0.04 -0.00 0.37 0.48 0.15 18 1 0.05 0.49 0.06 0.00 0.04 0.00 -0.37 -0.48 0.15 25 26 27 A' A' A' Frequencies -- 1083.4230 1116.7126 1187.8561 Red. masses -- 1.7948 1.6312 1.3009 Frc consts -- 1.2413 1.1985 1.0815 IR Inten -- 1.3246 8.4679 67.3465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 -0.00 0.02 -0.02 0.00 -0.00 0.01 0.00 2 6 -0.02 -0.09 0.00 -0.00 0.02 -0.00 -0.00 -0.02 -0.00 3 6 0.09 -0.15 -0.00 0.01 0.03 0.00 0.02 -0.00 -0.00 4 6 0.00 0.06 0.00 -0.08 0.01 -0.00 0.03 -0.02 0.00 5 6 -0.02 -0.01 0.00 0.04 -0.01 -0.00 -0.05 0.07 -0.00 6 6 0.06 -0.03 -0.00 0.05 0.12 0.00 0.07 0.00 0.00 7 6 -0.07 0.05 -0.00 -0.11 0.00 0.00 -0.01 -0.07 -0.00 8 6 -0.04 -0.06 0.00 0.05 -0.12 -0.00 -0.03 0.03 0.00 9 1 -0.12 -0.02 -0.00 0.48 -0.43 0.00 -0.24 0.18 0.00 10 1 -0.05 0.33 -0.00 -0.13 -0.06 0.00 -0.04 -0.44 -0.00 11 1 0.25 0.06 0.00 0.55 0.36 0.00 0.48 0.19 0.00 12 8 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.06 -0.01 0.00 13 1 0.04 0.03 -0.00 -0.14 -0.09 0.00 0.51 0.34 -0.00 14 1 0.06 0.73 -0.00 -0.09 -0.07 0.00 0.01 -0.19 0.00 15 8 -0.01 0.03 -0.00 -0.02 -0.00 0.00 -0.00 0.01 0.00 16 1 0.25 0.30 0.00 -0.11 -0.12 -0.00 0.04 0.04 -0.00 17 1 0.04 -0.13 0.05 -0.01 0.07 -0.02 0.00 -0.01 0.00 18 1 0.04 -0.13 -0.05 -0.01 0.07 0.02 0.00 -0.01 -0.00 28 29 30 A' A' A' Frequencies -- 1194.4004 1238.0959 1297.8350 Red. masses -- 1.2830 2.4426 3.6423 Frc consts -- 1.0784 2.2061 3.6147 IR Inten -- 43.3378 73.0439 219.2713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 0.04 -0.08 -0.00 0.04 -0.05 -0.00 2 6 -0.00 -0.08 -0.00 0.01 0.24 0.00 -0.01 0.19 0.00 3 6 0.02 0.00 0.00 0.06 -0.07 -0.00 0.18 -0.20 0.00 4 6 0.01 -0.02 0.00 0.00 -0.11 -0.00 -0.03 0.04 -0.00 5 6 -0.01 0.08 -0.00 -0.14 -0.09 0.00 0.18 0.21 -0.00 6 6 0.00 -0.02 -0.00 -0.01 -0.04 0.00 0.03 0.03 0.00 7 6 -0.02 0.04 -0.00 0.02 0.03 0.00 -0.15 0.02 0.00 8 6 0.03 -0.02 -0.00 0.01 -0.01 0.00 0.02 -0.04 0.00 9 1 0.33 -0.23 0.00 0.05 -0.04 -0.00 -0.47 0.30 -0.00 10 1 0.03 0.56 -0.00 0.07 0.50 0.00 -0.16 0.03 0.00 11 1 -0.20 -0.12 -0.00 0.15 0.02 0.00 -0.38 -0.14 0.00 12 8 -0.06 -0.03 0.00 0.01 0.08 -0.00 -0.06 -0.11 -0.00 13 1 0.36 0.23 -0.00 0.44 0.35 0.00 -0.17 -0.18 0.00 14 1 -0.03 -0.48 0.00 0.03 0.21 -0.00 -0.05 -0.29 -0.00 15 8 0.00 0.02 0.00 -0.02 -0.03 -0.00 -0.04 -0.01 -0.00 16 1 0.09 0.12 -0.00 -0.28 -0.33 0.00 -0.17 -0.21 0.00 17 1 0.04 -0.03 0.03 -0.11 0.04 -0.09 -0.11 0.02 -0.10 18 1 0.04 -0.03 -0.03 -0.11 0.04 0.09 -0.11 0.02 0.10 31 32 33 A' A' A' Frequencies -- 1332.4063 1354.3620 1387.0605 Red. masses -- 1.5142 4.6058 1.3069 Frc consts -- 1.5839 4.9777 1.4815 IR Inten -- 99.3532 12.9609 59.6606 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 0.00 0.01 -0.00 -0.08 -0.13 0.00 2 6 0.00 0.03 0.00 -0.00 0.03 0.00 0.00 0.05 0.00 3 6 -0.12 -0.06 -0.00 -0.21 -0.10 -0.00 -0.00 -0.01 -0.00 4 6 0.02 -0.05 0.00 0.03 0.24 -0.00 -0.01 -0.01 0.00 5 6 0.10 0.03 -0.00 0.14 -0.11 0.00 0.02 -0.01 0.00 6 6 0.04 0.03 0.00 -0.22 -0.13 0.00 0.00 0.00 -0.00 7 6 -0.01 0.03 0.00 0.03 0.22 0.00 -0.01 0.01 -0.00 8 6 -0.01 0.04 0.00 0.20 -0.15 0.00 0.01 -0.01 -0.00 9 1 0.42 -0.26 -0.00 -0.32 0.23 -0.00 0.01 -0.01 0.00 10 1 -0.05 -0.39 0.00 0.00 -0.12 0.00 -0.01 -0.03 -0.00 11 1 -0.33 -0.15 0.00 0.44 0.18 0.00 -0.05 -0.02 -0.00 12 8 -0.06 -0.02 -0.00 -0.03 -0.00 -0.00 -0.01 0.00 0.00 13 1 0.31 0.20 -0.00 0.38 0.25 -0.00 0.06 0.04 0.00 14 1 0.07 0.51 -0.00 -0.02 -0.27 -0.00 0.00 0.06 0.00 15 8 0.02 -0.01 -0.00 0.02 -0.01 -0.00 0.00 -0.01 -0.00 16 1 -0.08 -0.06 0.00 -0.03 -0.02 0.00 0.42 0.26 -0.00 17 1 -0.03 -0.07 -0.02 -0.02 -0.04 -0.02 0.24 0.49 0.25 18 1 -0.03 -0.07 0.02 -0.02 -0.04 0.02 0.24 0.49 -0.25 34 35 36 A' A" A' Frequencies -- 1470.5852 1479.5698 1498.2413 Red. masses -- 1.0591 1.0471 2.7711 Frc consts -- 1.3494 1.3505 3.6649 IR Inten -- 11.3247 10.8380 37.8700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 -0.00 0.00 -0.06 -0.01 -0.01 -0.00 2 6 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 0.06 -0.00 3 6 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.15 -0.16 0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.11 0.01 0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.21 0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.09 -0.05 -0.00 7 6 0.00 0.01 -0.00 0.00 0.00 -0.00 0.06 -0.12 -0.00 8 6 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.13 -0.00 9 1 -0.02 0.01 0.00 -0.00 0.00 -0.01 0.35 -0.11 -0.00 10 1 -0.00 -0.03 -0.00 -0.00 -0.00 0.00 0.12 0.33 -0.00 11 1 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.53 0.25 0.00 12 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.04 0.00 13 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.37 -0.28 0.00 14 1 -0.00 -0.03 -0.00 -0.00 -0.00 0.00 0.13 -0.00 0.00 15 8 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.01 0.00 16 1 -0.38 -0.24 -0.00 -0.00 -0.00 0.73 0.01 0.00 0.00 17 1 0.49 -0.17 0.36 0.16 -0.46 0.06 0.03 0.04 0.03 18 1 0.49 -0.17 -0.36 -0.16 0.46 0.06 0.03 0.04 -0.03 37 38 39 A' A' A' Frequencies -- 1519.1352 1622.1831 1647.5244 Red. masses -- 2.3752 5.6643 5.8056 Frc consts -- 3.2296 8.7821 9.2845 IR Inten -- 33.9657 75.7178 21.2003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 2 6 -0.01 0.03 0.00 -0.04 0.02 -0.00 -0.07 0.02 -0.00 3 6 0.08 -0.11 -0.00 -0.27 -0.08 0.00 0.05 -0.17 0.00 4 6 0.04 0.12 -0.00 0.13 0.12 -0.00 -0.04 0.33 -0.00 5 6 -0.15 -0.01 0.00 -0.27 -0.04 0.00 0.14 -0.30 -0.00 6 6 0.07 -0.08 0.00 0.34 0.14 -0.00 0.00 0.16 0.00 7 6 0.05 0.18 0.00 -0.17 -0.08 -0.00 0.02 -0.29 -0.00 8 6 -0.13 0.00 0.00 0.25 -0.07 -0.00 -0.15 0.20 -0.00 9 1 0.36 -0.36 0.00 -0.27 0.30 -0.00 0.29 -0.10 -0.00 10 1 -0.01 -0.60 0.00 -0.17 0.12 -0.00 0.08 0.35 -0.00 11 1 -0.08 -0.17 0.00 -0.48 -0.25 -0.00 -0.18 0.09 -0.00 12 8 0.04 0.01 -0.00 0.04 0.01 0.00 -0.03 0.03 0.00 13 1 -0.15 -0.11 0.00 -0.12 -0.08 0.00 0.30 0.22 -0.00 14 1 -0.00 -0.43 -0.00 0.11 -0.20 0.00 -0.12 -0.39 0.00 15 8 -0.00 0.00 -0.00 0.05 -0.01 0.00 0.04 -0.00 0.00 16 1 0.03 0.01 -0.00 -0.02 -0.00 0.00 -0.03 -0.02 0.00 17 1 -0.04 0.04 -0.03 0.03 -0.01 0.03 0.02 0.02 0.01 18 1 -0.04 0.04 0.03 0.03 -0.01 -0.03 0.02 0.02 -0.01 40 41 42 A' A' A" Frequencies -- 1741.5056 3033.8120 3089.1423 Red. masses -- 10.6910 1.0373 1.0991 Frc consts -- 19.1037 5.6251 6.1798 IR Inten -- 195.1533 2.7646 6.6750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.00 0.04 0.03 -0.00 -0.00 -0.00 -0.09 2 6 0.73 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.09 -0.07 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.04 0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 -0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 0.02 0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.00 -0.06 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 -0.01 0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 1 0.08 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 10 1 0.01 0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 13 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.04 -0.10 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 15 8 -0.48 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 1 0.23 0.18 -0.00 0.24 -0.30 -0.00 -0.00 0.00 -0.02 17 1 -0.17 -0.07 -0.11 -0.38 -0.02 0.53 -0.43 -0.02 0.56 18 1 -0.17 -0.07 0.11 -0.38 -0.02 -0.53 0.43 0.02 0.56 43 44 45 A' A' A' Frequencies -- 3140.0686 3150.4470 3177.6337 Red. masses -- 1.1013 1.0887 1.0909 Frc consts -- 6.3980 6.3666 6.4901 IR Inten -- 11.3756 11.3553 9.6990 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 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 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 0.04 -0.07 0.00 -0.01 0.02 -0.00 7 6 0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.08 0.01 -0.00 8 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.02 -0.00 9 1 0.01 0.02 0.00 -0.02 -0.03 -0.00 -0.19 -0.26 0.00 10 1 -0.01 0.00 -0.00 0.28 -0.03 -0.00 0.90 -0.08 -0.00 11 1 -0.00 0.00 0.00 -0.41 0.86 0.00 0.12 -0.25 0.00 12 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 0.00 15 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 1 -0.57 0.73 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 17 1 -0.15 -0.02 0.22 -0.00 0.00 0.00 -0.01 -0.00 0.01 18 1 -0.15 -0.02 -0.22 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 46 47 48 A' A' A' Frequencies -- 3202.3351 3204.9891 3826.6385 Red. masses -- 1.0922 1.0906 1.0660 Frc consts -- 6.5992 6.6006 9.1973 IR Inten -- 5.2488 4.7766 69.6035 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 0.00 0.00 -0.09 0.01 -0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 -0.05 -0.07 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 9 1 0.54 0.77 -0.00 -0.05 -0.07 0.00 -0.00 -0.00 0.00 10 1 0.31 -0.03 0.00 -0.05 0.00 -0.00 0.00 0.00 0.00 11 1 0.02 -0.05 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 12 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.05 -0.00 13 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.53 0.85 0.00 14 1 0.10 -0.01 -0.00 0.99 -0.09 -0.00 -0.00 0.00 0.00 15 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 1 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 17 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 1 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 136.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 684.565816 1922.351154 2595.743459 X -0.146892 0.989152 0.000000 Y 0.989152 0.146892 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) 0.12652 0.04506 0.03337 Rotational constants (GHZ): 2.63633 0.93882 0.69527 Zero-point vibrational energy 370489.9 (Joules/Mol) 88.54921 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 67.47 212.00 215.65 275.25 331.85 (Kelvin) 426.50 484.65 588.64 616.03 702.98 745.91 791.23 857.02 918.96 998.50 1031.45 1129.35 1276.03 1278.49 1334.64 1396.00 1417.28 1461.84 1506.18 1558.80 1606.70 1709.06 1718.48 1781.34 1867.30 1917.04 1948.62 1995.67 2115.84 2128.77 2155.64 2185.70 2333.96 2370.42 2505.64 4364.98 4444.59 4517.86 4532.79 4571.91 4607.45 4611.26 5505.68 Zero-point correction= 0.141112 (Hartree/Particle) Thermal correction to Energy= 0.150262 Thermal correction to Enthalpy= 0.151206 Thermal correction to Gibbs Free Energy= 0.106628 Sum of electronic and zero-point Energies= -460.119434 Sum of electronic and thermal Energies= -460.110284 Sum of electronic and thermal Enthalpies= -460.109339 Sum of electronic and thermal Free Energies= -460.153918 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.291 34.571 93.824 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.636 Rotational 0.889 2.981 29.614 Vibrational 92.513 28.609 23.574 Vibration 1 0.595 1.979 4.944 Vibration 2 0.617 1.906 2.706 Vibration 3 0.618 1.903 2.674 Vibration 4 0.634 1.852 2.215 Vibration 5 0.652 1.794 1.874 Vibration 6 0.690 1.680 1.437 Vibration 7 0.718 1.602 1.227 Vibration 8 0.773 1.450 0.930 Vibration 9 0.790 1.409 0.865 Vibration 10 0.844 1.275 0.687 Vibration 11 0.873 1.209 0.614 Vibration 12 0.905 1.140 0.544 Vibration 13 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.901079D-49 -49.045237 -112.930832 Total V=0 0.727425D+16 15.861788 36.523116 Vib (Bot) 0.218348D-62 -62.660851 -144.281941 Vib (Bot) 1 0.440927D+01 0.644367 1.483710 Vib (Bot) 2 0.137720D+01 0.138998 0.320054 Vib (Bot) 3 0.135285D+01 0.131251 0.302217 Vib (Bot) 4 0.104565D+01 0.019386 0.044639 Vib (Bot) 5 0.853699D+00 -0.068695 -0.158176 Vib (Bot) 6 0.642829D+00 -0.191905 -0.441877 Vib (Bot) 7 0.552339D+00 -0.257794 -0.593593 Vib (Bot) 8 0.432720D+00 -0.363793 -0.837663 Vib (Bot) 9 0.407524D+00 -0.389847 -0.897656 Vib (Bot) 10 0.339769D+00 -0.468817 -1.079491 Vib (Bot) 11 0.311794D+00 -0.506133 -1.165414 Vib (Bot) 12 0.285384D+00 -0.544570 -1.253919 Vib (Bot) 13 0.251797D+00 -0.598950 -1.379132 Vib (V=0) 0.176268D+03 2.246174 5.172007 Vib (V=0) 1 0.493753D+01 0.693510 1.596866 Vib (V=0) 2 0.196516D+01 0.293397 0.675572 Vib (V=0) 3 0.194230D+01 0.288315 0.663870 Vib (V=0) 4 0.165904D+01 0.219858 0.506242 Vib (V=0) 5 0.148934D+01 0.172995 0.398336 Vib (V=0) 6 0.131439D+01 0.118724 0.273372 Vib (V=0) 7 0.124504D+01 0.095182 0.219164 Vib (V=0) 8 0.116125D+01 0.064924 0.149494 Vib (V=0) 9 0.114504D+01 0.058820 0.135439 Vib (V=0) 10 0.110452D+01 0.043173 0.099410 Vib (V=0) 11 0.108925D+01 0.037127 0.085489 Vib (V=0) 12 0.107571D+01 0.031696 0.072983 Vib (V=0) 13 0.105982D+01 0.025233 0.058102 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.623754D+08 7.795013 17.948682 Rotational 0.661608D+06 5.820600 13.402428 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013570 0.000000000 0.000047847 2 6 -0.000144705 -0.000000000 -0.000053656 3 6 0.000015197 0.000000000 0.000051157 4 6 0.000050018 -0.000000000 -0.000013522 5 6 -0.000056494 -0.000000000 0.000174475 6 6 -0.000018009 0.000000000 0.000078683 7 6 -0.000013120 -0.000000000 -0.000038576 8 6 -0.000039654 -0.000000000 -0.000068805 9 1 0.000018344 0.000000000 -0.000023010 10 1 0.000024315 -0.000000000 0.000005006 11 1 0.000033063 -0.000000000 -0.000016565 12 8 0.000043840 0.000000000 -0.000183475 13 1 -0.000011382 0.000000000 0.000029731 14 1 -0.000039156 0.000000000 0.000006621 15 8 0.000100496 0.000000000 0.000030631 16 1 0.000023763 -0.000000000 -0.000024397 17 1 0.000013528 0.000015672 -0.000001072 18 1 0.000013528 -0.000015672 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183475 RMS 0.000049819 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000155181 RMS 0.000031123 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 --- 0.00125 0.00358 0.00433 0.01436 0.01652 Eigenvalues --- 0.01753 0.02096 0.02197 0.02383 0.02484 Eigenvalues --- 0.02812 0.03048 0.03480 0.05499 0.05540 Eigenvalues --- 0.10642 0.11174 0.11800 0.12027 0.12438 Eigenvalues --- 0.13059 0.13060 0.16528 0.18206 0.18865 Eigenvalues --- 0.19079 0.20191 0.21070 0.22195 0.25848 Eigenvalues --- 0.29891 0.31553 0.33179 0.33263 0.34205 Eigenvalues --- 0.34849 0.35223 0.35598 0.36360 0.36787 Eigenvalues --- 0.37462 0.41487 0.44345 0.45521 0.46487 Eigenvalues --- 0.51029 0.52814 0.81235 Angle between quadratic step and forces= 30.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029354 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.85D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86420 -0.00002 0.00000 -0.00016 -0.00016 2.86404 R2 2.05559 -0.00002 0.00000 -0.00004 -0.00004 2.05555 R3 2.06543 0.00002 0.00000 0.00006 0.00006 2.06549 R4 2.06543 0.00002 0.00000 0.00006 0.00006 2.06549 R5 2.83786 0.00001 0.00000 0.00022 0.00022 2.83809 R6 2.29605 -0.00007 0.00000 -0.00012 -0.00012 2.29593 R7 2.63631 0.00001 0.00000 -0.00003 -0.00003 2.63628 R8 2.64387 0.00002 0.00000 0.00006 0.00006 2.64394 R9 2.62352 -0.00000 0.00000 0.00003 0.00003 2.62354 R10 2.04437 0.00004 0.00000 0.00011 0.00011 2.04448 R11 2.63713 0.00001 0.00000 0.00004 0.00004 2.63716 R12 2.58424 -0.00016 0.00000 -0.00049 -0.00049 2.58375 R13 2.62563 0.00007 0.00000 0.00016 0.00016 2.62579 R14 2.05134 0.00002 0.00000 0.00005 0.00005 2.05139 R15 2.62504 0.00003 0.00000 0.00006 0.00006 2.62510 R16 2.04707 0.00002 0.00000 0.00006 0.00006 2.04713 R17 2.04326 0.00002 0.00000 0.00005 0.00005 2.04330 R18 1.82151 0.00000 0.00000 -0.00001 -0.00001 1.82150 A1 1.89639 0.00005 0.00000 0.00055 0.00055 1.89694 A2 1.93609 -0.00002 0.00000 -0.00020 -0.00020 1.93589 A3 1.93609 -0.00002 0.00000 -0.00020 -0.00020 1.93589 A4 1.91010 -0.00001 0.00000 -0.00005 -0.00005 1.91005 A5 1.91010 -0.00001 0.00000 -0.00005 -0.00005 1.91005 A6 1.87490 0.00000 0.00000 -0.00008 -0.00008 1.87482 A7 2.07572 -0.00007 0.00000 -0.00036 -0.00036 2.07536 A8 2.10189 0.00012 0.00000 0.00056 0.00056 2.10245 A9 2.10557 -0.00006 0.00000 -0.00020 -0.00020 2.10537 A10 2.05778 -0.00001 0.00000 -0.00013 -0.00013 2.05765 A11 2.13504 -0.00002 0.00000 0.00002 0.00002 2.13506 A12 2.09036 0.00003 0.00000 0.00011 0.00011 2.09047 A13 2.09679 0.00002 0.00000 0.00015 0.00015 2.09694 A14 2.08730 -0.00002 0.00000 -0.00022 -0.00022 2.08709 A15 2.09909 0.00000 0.00000 0.00006 0.00006 2.09916 A16 2.09608 -0.00002 0.00000 -0.00019 -0.00019 2.09589 A17 2.05044 0.00001 0.00000 0.00009 0.00009 2.05053 A18 2.13666 0.00001 0.00000 0.00011 0.00011 2.13677 A19 2.09004 0.00000 0.00000 0.00004 0.00004 2.09008 A20 2.09484 0.00003 0.00000 0.00028 0.00028 2.09511 A21 2.09831 -0.00003 0.00000 -0.00031 -0.00031 2.09799 A22 2.10296 0.00002 0.00000 0.00014 0.00014 2.10310 A23 2.08529 -0.00002 0.00000 -0.00024 -0.00024 2.08505 A24 2.09493 0.00001 0.00000 0.00010 0.00010 2.09503 A25 2.09013 -0.00005 0.00000 -0.00024 -0.00024 2.08988 A26 2.10772 0.00004 0.00000 0.00031 0.00031 2.10803 A27 2.08534 0.00001 0.00000 -0.00007 -0.00007 2.08527 A28 1.91788 0.00006 0.00000 0.00043 0.00043 1.91830 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 -1.04116 0.00001 0.00000 0.00018 0.00018 -1.04098 D4 2.10043 0.00001 0.00000 0.00018 0.00018 2.10061 D5 1.04116 -0.00001 0.00000 -0.00018 -0.00018 1.04098 D6 -2.10043 -0.00001 0.00000 -0.00018 -0.00018 -2.10061 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001019 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-1.779764D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5157 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0878 -DE/DX = 0.0 ! ! R3 R(1,17) 1.093 -DE/DX = 0.0 ! ! R4 R(1,18) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5017 -DE/DX = 0.0 ! ! R6 R(2,15) 1.215 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.3951 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3991 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3883 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0818 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3955 -DE/DX = 0.0 ! ! R12 R(5,12) 1.3675 -DE/DX = -0.0002 ! ! R13 R(6,7) 1.3894 -DE/DX = 0.0001 ! ! R14 R(6,11) 1.0855 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3891 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0812 -DE/DX = 0.0 ! ! R18 R(12,13) 0.9639 -DE/DX = 0.0 ! ! A1 A(2,1,16) 108.6553 -DE/DX = 0.0001 ! ! A2 A(2,1,17) 110.9296 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.9296 -DE/DX = 0.0 ! ! A4 A(16,1,17) 109.4405 -DE/DX = 0.0 ! ! A5 A(16,1,18) 109.4405 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.4236 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9301 -DE/DX = -0.0001 ! ! A8 A(1,2,15) 120.4296 -DE/DX = 0.0001 ! ! A9 A(3,2,15) 120.6403 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 117.902 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.3289 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.769 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1373 -DE/DX = 0.0 ! ! A14 A(3,4,14) 119.5936 -DE/DX = 0.0 ! ! A15 A(5,4,14) 120.2691 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.0966 -DE/DX = 0.0 ! ! A17 A(4,5,12) 117.4816 -DE/DX = 0.0 ! ! A18 A(6,5,12) 122.4217 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.7506 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0253 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.2241 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.4909 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.4785 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.0306 -DE/DX = 0.0 ! ! A25 A(3,8,7) 119.7555 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.7634 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.4811 -DE/DX = 0.0 ! ! A28 A(5,12,13) 109.8863 -DE/DX = 0.0001 ! ! D1 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(16,1,2,15) 0.0 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -59.654 -DE/DX = 0.0 ! ! D4 D(17,1,2,15) 120.346 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 59.654 -DE/DX = 0.0 ! ! D6 D(18,1,2,15) -120.346 -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(15,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(15,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,14) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,14) 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(14,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(14,4,5,12) 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(4,5,12,13) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,12,13) 0.0 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D31 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D36 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.174903D+01 0.444559D+01 0.148289D+02 x 0.170316D+01 0.432900D+01 0.144400D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.397938D+00 -0.101146D+01 -0.337386D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.102135D+03 0.151348D+02 0.168398D+02 aniso 0.679391D+02 0.100675D+02 0.112016D+02 xx 0.124566D+03 0.184588D+02 0.205382D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.592856D+02 0.878522D+01 0.977488D+01 zx 0.126695D+02 0.187743D+01 0.208892D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.122553D+03 0.181605D+02 0.202063D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.17098684 0.00000000 0.00606422 6 2.96716432 0.00000000 -0.61446191 6 4.84545120 -0.00000000 1.51286249 6 7.40848344 -0.00000000 0.89562436 6 9.22028317 -0.00000000 2.79304832 6 8.48340903 -0.00000000 5.32513251 6 5.93058920 -0.00000000 5.93918201 6 4.10656198 -0.00000000 4.05138899 1 2.12869477 -0.00000000 4.56417730 1 5.36793235 -0.00000000 7.90741088 1 9.90190854 -0.00000000 6.80697135 8 11.70196076 -0.00000000 2.07224367 1 12.77473044 -0.00000000 3.54433708 1 7.97381647 0.00000000 -1.06902875 8 3.67353054 0.00000000 -2.79916115 1 -0.89286948 0.00000000 -1.75281375 1 -0.33814702 -1.66483907 1.11740892 1 -0.33814702 1.66483907 1.11740892 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.174903D+01 0.444559D+01 0.148289D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.174903D+01 0.444559D+01 0.148289D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.102135D+03 0.151348D+02 0.168398D+02 aniso 0.679391D+02 0.100675D+02 0.112016D+02 xx 0.128271D+03 0.190078D+02 0.211490D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.592856D+02 0.878522D+01 0.977488D+01 zx 0.118038D+02 0.174915D+01 0.194619D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.118848D+03 0.176115D+02 0.195954D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H8O2\ESSELMAN\14-May- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C8H8O2 3-hydroxyacetophenone\\0,1\C,0.0237113748,0.,0.087 3791887\C,0.0406094616,0.,1.6029561584\C,1.3629592616,0.,2.3147092742\ C,1.3534814041,0.,3.7097509226\C,2.5493588632,0.,4.4149228617\C,3.7654 20488,0.,3.7303544225\C,3.7744847964,0.,2.340959123\C,2.5820979843,0., 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Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 39 minutes 46.9 seconds. Elapsed time: 0 days 0 hours 2 minutes 30.7 seconds. File lengths (MBytes): RWF= 159 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu May 14 19:58:08 2026.