Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385037/Gau-147783.inp" -scrdir="/scratch/webmo-1704971/385037/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 147784. 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 conformer 3 ---------------------------------------- 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 1.51567 B2 1.50173 B3 1.39507 B4 1.38831 B5 1.39551 B6 1.38942 B7 1.39908 B8 1.08125 B9 1.08326 B10 1.08552 B11 1.36752 B12 0.9639 B13 1.08184 B14 1.21502 B15 1.08777 B16 1.09298 B17 1.09298 A1 118.93011 A2 117.90205 A3 120.13731 A4 120.09654 A5 119.75068 A6 119.76903 A7 120.76337 A8 120.03059 A9 120.02522 A10 122.42179 A11 109.88622 A12 120.26905 A13 120.42957 A14 108.65535 A15 110.92955 A16 110.92955 D1 0. 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 -59.65403 D15 59.65403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5157 estimate D2E/DX2 ! ! R2 R(1,16) 1.0878 estimate D2E/DX2 ! ! R3 R(1,17) 1.093 estimate D2E/DX2 ! ! R4 R(1,18) 1.093 estimate D2E/DX2 ! ! R5 R(2,3) 1.5017 estimate D2E/DX2 ! ! R6 R(2,15) 1.215 estimate D2E/DX2 ! ! R7 R(3,4) 1.3951 estimate D2E/DX2 ! ! R8 R(3,8) 1.3991 estimate D2E/DX2 ! ! R9 R(4,5) 1.3883 estimate D2E/DX2 ! ! R10 R(4,14) 1.0818 estimate D2E/DX2 ! ! R11 R(5,6) 1.3955 estimate D2E/DX2 ! ! R12 R(5,12) 1.3675 estimate D2E/DX2 ! ! R13 R(6,7) 1.3894 estimate D2E/DX2 ! ! R14 R(6,11) 1.0855 estimate D2E/DX2 ! ! R15 R(7,8) 1.3891 estimate D2E/DX2 ! ! R16 R(7,10) 1.0833 estimate D2E/DX2 ! ! R17 R(8,9) 1.0812 estimate D2E/DX2 ! ! R18 R(12,13) 0.9639 estimate D2E/DX2 ! ! A1 A(2,1,16) 108.6553 estimate D2E/DX2 ! ! A2 A(2,1,17) 110.9296 estimate D2E/DX2 ! ! A3 A(2,1,18) 110.9296 estimate D2E/DX2 ! ! A4 A(16,1,17) 109.4405 estimate D2E/DX2 ! ! A5 A(16,1,18) 109.4405 estimate D2E/DX2 ! ! A6 A(17,1,18) 107.4237 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.9301 estimate D2E/DX2 ! ! A8 A(1,2,15) 120.4296 estimate D2E/DX2 ! ! A9 A(3,2,15) 120.6403 estimate D2E/DX2 ! ! A10 A(2,3,4) 117.9021 estimate D2E/DX2 ! ! A11 A(2,3,8) 122.3289 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.769 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.1373 estimate D2E/DX2 ! ! A14 A(3,4,14) 119.5936 estimate D2E/DX2 ! ! A15 A(5,4,14) 120.2691 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0965 estimate D2E/DX2 ! ! A17 A(4,5,12) 117.4817 estimate D2E/DX2 ! ! A18 A(6,5,12) 122.4218 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.7507 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.0252 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.2241 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.4909 estimate D2E/DX2 ! ! A23 A(6,7,10) 119.4785 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.0306 estimate D2E/DX2 ! ! A25 A(3,8,7) 119.7555 estimate D2E/DX2 ! ! A26 A(3,8,9) 120.7634 estimate D2E/DX2 ! ! A27 A(7,8,9) 119.4811 estimate D2E/DX2 ! ! A28 A(5,12,13) 109.8862 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) -59.654 estimate D2E/DX2 ! ! D4 D(17,1,2,15) 120.346 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 59.654 estimate D2E/DX2 ! ! D6 D(18,1,2,15) -120.346 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D9 D(15,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(15,2,3,8) 0.0 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 1.515671 3 6 0 1.314333 0.000000 2.242123 4 6 0 2.482109 0.000000 1.478888 5 6 0 3.722437 0.000000 2.102568 6 6 0 3.805240 0.000000 3.495617 7 6 0 2.641988 0.000000 4.255448 8 6 0 1.397278 0.000000 3.638740 9 1 0 0.502599 0.000000 4.245901 10 1 0 2.711401 0.000000 5.336486 11 1 0 4.775665 0.000000 3.982068 12 8 0 4.831254 0.000000 1.302173 13 1 0 5.627623 0.000000 1.845222 14 1 0 2.414666 0.000000 0.399156 15 8 0 -1.047654 0.000000 2.131053 16 1 0 -1.030618 0.000000 -0.347950 17 1 0 0.515761 0.880995 -0.390433 18 1 0 0.515761 -0.880995 -0.390433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515671 0.000000 3 C 2.598959 1.501733 0.000000 4 C 2.889286 2.482381 1.395073 0.000000 5 C 4.275199 3.768420 2.412145 1.388305 0.000000 6 C 5.167126 4.289527 2.788525 2.412027 1.395508 7 C 5.008886 3.806110 2.411668 2.781159 2.408788 8 C 3.897796 2.541615 1.399078 2.416986 2.786789 9 H 4.275544 2.776105 2.161952 3.402179 3.867975 10 H 5.985798 4.685117 3.395126 3.864407 3.388277 11 H 6.218025 5.374950 3.874045 3.395042 2.154486 12 O 5.003666 4.835969 3.640363 2.355783 1.367519 13 H 5.922414 5.637264 4.331513 3.166775 1.922488 14 H 2.447435 2.660304 2.146453 1.081836 2.147528 15 O 2.374651 1.215020 2.364596 3.589505 4.770176 16 H 1.087770 2.129615 3.493891 3.959367 5.347577 17 H 1.092977 2.162266 2.888637 2.852549 4.156198 18 H 1.092977 2.162266 2.888637 2.852549 4.156198 6 7 8 9 10 6 C 0.000000 7 C 1.389424 0.000000 8 C 2.412212 1.389112 0.000000 9 H 3.386793 2.139410 1.081246 0.000000 10 H 2.141328 1.083265 2.146919 2.463368 0.000000 11 H 1.085522 2.151119 3.395787 4.281203 2.468934 12 O 2.421549 3.676237 4.153522 5.234767 4.557353 13 H 2.458635 3.837083 4.594838 5.659429 4.548987 14 H 3.394373 3.862986 3.395583 4.295747 4.946239 15 O 5.041093 4.257524 2.872423 2.622187 4.940171 16 H 6.177260 5.888914 4.667803 4.842956 6.805551 17 H 5.167032 5.184709 4.217519 4.719313 6.196337 18 H 5.167032 5.184709 4.217519 4.719313 6.196337 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 2.579794 3.523379 0.000000 15 O 6.110425 5.937053 6.681394 3.871321 0.000000 16 H 7.243064 6.089701 7.010149 3.525359 2.479062 17 H 6.167795 4.718533 5.648491 2.237285 3.094884 18 H 6.167795 4.718533 5.648491 2.237285 3.094884 16 17 18 16 H 0.000000 17 H 1.780237 0.000000 18 H 1.780237 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 2.419441 1.565702 0.000000 2 6 0 0.922260 1.801724 0.000000 3 6 0 0.000000 0.616549 0.000000 4 6 0 0.572077 -0.655833 0.000000 5 6 0 -0.237141 -1.783910 0.000000 6 6 0 -1.626090 -1.648776 0.000000 7 6 0 -2.195508 -0.381392 0.000000 8 6 0 -1.392496 0.752099 0.000000 9 1 0 -1.852929 1.730412 0.000000 10 1 0 -3.274168 -0.281618 0.000000 11 1 0 -2.257723 -2.531612 0.000000 12 8 0 0.380824 -3.003840 0.000000 13 1 0 -0.279612 -3.705930 0.000000 14 1 0 1.649139 -0.757350 0.000000 15 8 0 0.477527 2.932426 0.000000 16 1 0 2.923636 2.529565 0.000000 17 1 0 2.724797 0.995434 0.880995 18 1 0 2.724797 0.995434 -0.880995 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5053969 0.9667648 0.7006113 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 486.8112407867 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= 1.79D-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) = -460.259213509 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0040 ********************************************************************** 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 -- -19.17157 -19.11387 -10.26608 -10.25275 -10.19549 Alpha occ. eigenvalues -- -10.19368 -10.19164 -10.18785 -10.18270 -10.17700 Alpha occ. eigenvalues -- -1.08174 -1.04792 -0.87516 -0.78881 -0.76030 Alpha occ. eigenvalues -- -0.74149 -0.65657 -0.62362 -0.59175 -0.52552 Alpha occ. eigenvalues -- -0.51771 -0.48712 -0.47268 -0.45638 -0.45371 Alpha occ. eigenvalues -- -0.43289 -0.42892 -0.40641 -0.40214 -0.38014 Alpha occ. eigenvalues -- -0.37761 -0.36655 -0.34904 -0.27659 -0.25959 Alpha occ. eigenvalues -- -0.24547 Alpha virt. eigenvalues -- -0.06969 -0.02044 -0.01370 0.00641 0.01218 Alpha virt. eigenvalues -- 0.02378 0.03445 0.04334 0.04688 0.04710 Alpha virt. eigenvalues -- 0.06084 0.06430 0.07266 0.08075 0.08745 Alpha virt. eigenvalues -- 0.09681 0.09871 0.10863 0.11162 0.13048 Alpha virt. eigenvalues -- 0.13330 0.13380 0.14012 0.14602 0.14962 Alpha virt. eigenvalues -- 0.16014 0.16510 0.17177 0.17280 0.17601 Alpha virt. eigenvalues -- 0.18315 0.19559 0.19930 0.20486 0.20865 Alpha virt. eigenvalues -- 0.21300 0.22168 0.23103 0.23291 0.23675 Alpha virt. eigenvalues -- 0.24236 0.25166 0.25506 0.26357 0.27018 Alpha virt. eigenvalues -- 0.27901 0.28948 0.29505 0.29848 0.30056 Alpha virt. eigenvalues -- 0.31041 0.31865 0.33131 0.34613 0.35874 Alpha virt. eigenvalues -- 0.37630 0.38026 0.40994 0.41564 0.42335 Alpha virt. eigenvalues -- 0.44347 0.47785 0.47855 0.48000 0.50980 Alpha virt. eigenvalues -- 0.51620 0.51933 0.52448 0.52776 0.52793 Alpha virt. eigenvalues -- 0.55002 0.55072 0.55548 0.56276 0.59355 Alpha virt. eigenvalues -- 0.59536 0.60795 0.61413 0.61528 0.62368 Alpha virt. eigenvalues -- 0.64209 0.64518 0.65409 0.66896 0.67695 Alpha virt. eigenvalues -- 0.68500 0.69373 0.70718 0.73142 0.73204 Alpha virt. eigenvalues -- 0.74295 0.75088 0.77650 0.77743 0.78442 Alpha virt. eigenvalues -- 0.79682 0.80920 0.80942 0.81994 0.83788 Alpha virt. eigenvalues -- 0.84569 0.86495 0.87349 0.88689 0.90412 Alpha virt. eigenvalues -- 0.96675 0.98347 0.99510 1.00457 1.03361 Alpha virt. eigenvalues -- 1.05519 1.06942 1.07106 1.07747 1.10296 Alpha virt. eigenvalues -- 1.11905 1.12803 1.13338 1.15219 1.15589 Alpha virt. eigenvalues -- 1.17179 1.17765 1.18004 1.21089 1.21974 Alpha virt. eigenvalues -- 1.23664 1.28171 1.29530 1.30326 1.31365 Alpha virt. eigenvalues -- 1.32724 1.32770 1.34105 1.34933 1.36427 Alpha virt. eigenvalues -- 1.37506 1.39522 1.44421 1.48165 1.50116 Alpha virt. eigenvalues -- 1.50972 1.54071 1.57170 1.60900 1.63518 Alpha virt. eigenvalues -- 1.64341 1.65665 1.67648 1.67653 1.70571 Alpha virt. eigenvalues -- 1.72334 1.76728 1.78703 1.80931 1.81115 Alpha virt. eigenvalues -- 1.83386 1.87090 1.92999 1.93445 1.97555 Alpha virt. eigenvalues -- 1.97709 2.00213 2.03446 2.08505 2.14265 Alpha virt. eigenvalues -- 2.17716 2.17938 2.24051 2.24811 2.27845 Alpha virt. eigenvalues -- 2.33324 2.35045 2.37487 2.37687 2.41185 Alpha virt. eigenvalues -- 2.49679 2.53875 2.59649 2.61437 2.61721 Alpha virt. eigenvalues -- 2.64018 2.64268 2.66525 2.69154 2.72350 Alpha virt. eigenvalues -- 2.75643 2.75907 2.77398 2.80255 2.83254 Alpha virt. eigenvalues -- 2.84461 2.84467 2.85751 2.88040 2.92742 Alpha virt. eigenvalues -- 2.98730 3.02720 3.05735 3.05816 3.08349 Alpha virt. eigenvalues -- 3.09487 3.10563 3.13163 3.17569 3.19766 Alpha virt. eigenvalues -- 3.21415 3.27559 3.27789 3.29570 3.29662 Alpha virt. eigenvalues -- 3.31790 3.34444 3.35610 3.37941 3.38003 Alpha virt. eigenvalues -- 3.43391 3.43897 3.44311 3.46999 3.47465 Alpha virt. eigenvalues -- 3.49100 3.53953 3.54180 3.56001 3.56380 Alpha virt. eigenvalues -- 3.58951 3.59508 3.61417 3.62661 3.65611 Alpha virt. eigenvalues -- 3.67551 3.68691 3.68910 3.75040 3.77850 Alpha virt. eigenvalues -- 3.77946 3.78272 3.85140 3.88531 3.91161 Alpha virt. eigenvalues -- 3.93375 3.96488 3.99700 4.04073 4.09916 Alpha virt. eigenvalues -- 4.12739 4.16833 4.19362 4.30261 4.36203 Alpha virt. eigenvalues -- 4.46151 4.57518 4.65120 4.79694 4.90518 Alpha virt. eigenvalues -- 4.99644 5.08078 5.27191 5.39352 5.55512 Alpha virt. eigenvalues -- 5.96107 6.05956 6.81567 6.82432 6.87326 Alpha virt. eigenvalues -- 6.93354 7.01813 7.05348 7.25265 7.27646 Alpha virt. eigenvalues -- 7.29490 7.33120 23.66989 23.93938 24.00189 Alpha virt. eigenvalues -- 24.02020 24.07750 24.13439 24.17042 24.20994 Alpha virt. eigenvalues -- 49.97969 50.05115 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564576 -0.174454 0.076864 -0.120611 0.038563 -0.009444 2 C -0.174454 6.273323 -1.224368 1.034421 -0.005073 0.077337 3 C 0.076864 -1.224368 7.251494 -0.900772 0.088989 -0.504994 4 C -0.120611 1.034421 -0.900772 7.649978 -0.138414 0.194369 5 C 0.038563 -0.005073 0.088989 -0.138414 5.931910 -0.177652 6 C -0.009444 0.077337 -0.504994 0.194369 -0.177652 5.962938 7 C 0.004414 -0.031839 0.077684 -0.322950 0.323375 0.022252 8 C -0.087128 -0.446286 0.392888 -0.924869 -0.120069 0.063974 9 H 0.005027 -0.002094 -0.084429 0.017586 -0.016645 0.039170 10 H -0.000016 0.000505 0.021425 -0.005004 0.017913 -0.051672 11 H 0.000222 0.001840 0.006966 -0.040827 -0.132049 0.479422 12 O 0.002562 0.002269 -0.014469 0.013548 0.126105 -0.081378 13 H -0.000440 0.002728 0.014962 -0.032535 0.097752 -0.067816 14 H -0.031207 0.045644 -0.162762 0.380048 0.071837 0.024975 15 O -0.015937 0.268537 -0.074889 -0.152966 0.010955 -0.011328 16 H 0.433856 -0.044669 -0.003199 -0.006810 -0.001260 -0.000449 17 H 0.388497 -0.024014 -0.017127 0.001235 0.012042 0.000568 18 H 0.388497 -0.024014 -0.017127 0.001235 0.012042 0.000568 7 8 9 10 11 12 1 C 0.004414 -0.087128 0.005027 -0.000016 0.000222 0.002562 2 C -0.031839 -0.446286 -0.002094 0.000505 0.001840 0.002269 3 C 0.077684 0.392888 -0.084429 0.021425 0.006966 -0.014469 4 C -0.322950 -0.924869 0.017586 -0.005004 -0.040827 0.013548 5 C 0.323375 -0.120069 -0.016645 0.017913 -0.132049 0.126105 6 C 0.022252 0.063974 0.039170 -0.051672 0.479422 -0.081378 7 C 5.525534 0.278197 -0.101921 0.427966 -0.002950 0.017267 8 C 0.278197 6.389910 0.484230 -0.073626 0.021622 -0.002281 9 H -0.101921 0.484230 0.538820 -0.005604 -0.000385 0.000195 10 H 0.427966 -0.073626 -0.005604 0.583498 -0.006092 -0.000389 11 H -0.002950 0.021622 -0.000385 -0.006092 0.596562 -0.010343 12 O 0.017267 -0.002281 0.000195 -0.000389 -0.010343 8.151419 13 H -0.007594 -0.007377 -0.000013 -0.000102 0.011830 0.230276 14 H -0.002554 0.006681 -0.000376 0.000110 -0.000335 0.002132 15 O 0.034816 0.112101 0.006526 0.000160 0.000015 -0.000007 16 H 0.001450 0.000293 -0.000022 -0.000000 -0.000000 0.000006 17 H -0.000100 0.003651 0.000011 -0.000001 0.000000 0.000050 18 H -0.000100 0.003651 0.000011 -0.000001 0.000000 0.000050 13 14 15 16 17 18 1 C -0.000440 -0.031207 -0.015937 0.433856 0.388497 0.388497 2 C 0.002728 0.045644 0.268537 -0.044669 -0.024014 -0.024014 3 C 0.014962 -0.162762 -0.074889 -0.003199 -0.017127 -0.017127 4 C -0.032535 0.380048 -0.152966 -0.006810 0.001235 0.001235 5 C 0.097752 0.071837 0.010955 -0.001260 0.012042 0.012042 6 C -0.067816 0.024975 -0.011328 -0.000449 0.000568 0.000568 7 C -0.007594 -0.002554 0.034816 0.001450 -0.000100 -0.000100 8 C -0.007377 0.006681 0.112101 0.000293 0.003651 0.003651 9 H -0.000013 -0.000376 0.006526 -0.000022 0.000011 0.000011 10 H -0.000102 0.000110 0.000160 -0.000000 -0.000001 -0.000001 11 H 0.011830 -0.000335 0.000015 -0.000000 0.000000 0.000000 12 O 0.230276 0.002132 -0.000007 0.000006 0.000050 0.000050 13 H 0.488018 -0.000266 0.000007 -0.000000 0.000001 0.000001 14 H -0.000266 0.561308 0.000220 0.000237 -0.001622 -0.001622 15 O 0.000007 0.000220 8.269353 0.004288 0.002347 0.002347 16 H -0.000000 0.000237 0.004288 0.507665 -0.021209 -0.021209 17 H 0.000001 -0.001622 0.002347 -0.021209 0.547145 -0.034556 18 H 0.000001 -0.001622 0.002347 -0.021209 -0.034556 0.547145 Mulliken charges: 1 1 C -0.463843 2 C 0.270208 3 C 1.072863 4 C -0.646662 5 C -0.140320 6 C 0.039161 7 C -0.242947 8 C -0.095562 9 H 0.119913 10 H 0.090928 11 H 0.074502 12 O -0.437010 13 H 0.270568 14 H 0.107550 15 O -0.456546 16 H 0.151033 17 H 0.143082 18 H 0.143082 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026646 2 C 0.270208 3 C 1.072863 4 C -0.539112 5 C -0.140320 6 C 0.113663 7 C -0.152019 8 C 0.024351 12 O -0.166442 15 O -0.456546 Electronic spatial extent (au): = 1560.6714 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6640 Y= -3.7219 Z= 0.0000 Tot= 3.7807 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.5074 YY= -62.5041 ZZ= -61.0378 XY= 6.0335 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5091 YY= -4.4877 ZZ= -3.0214 XY= 6.0335 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3836 YYY= -80.3201 ZZZ= -0.0000 XYY= -21.7876 XXY= 3.7092 XXZ= -0.0000 XZZ= 6.3158 YZZ= 2.3048 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -726.8094 YYYY= -1153.0007 ZZZZ= -73.7906 XXXY= -143.4039 XXXZ= -0.0000 YYYX= -104.2927 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -307.9150 XXZZ= -149.7091 YYZZ= -216.0837 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -55.0403 N-N= 4.868112407867D+02 E-N=-2.047683432545D+03 KE= 4.584442691235D+02 Symmetry A' KE= 4.416238033949D+02 Symmetry A" KE= 1.682046572854D+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 -0.000723162 0.000000000 -0.000767555 2 6 -0.002715346 0.000000000 0.007840770 3 6 0.002340207 -0.000000000 -0.006603993 4 6 -0.000425036 -0.000000000 0.002092960 5 6 0.002918624 0.000000000 0.001955104 6 6 0.001165029 0.000000000 -0.002642254 7 6 -0.002525200 0.000000000 -0.002266419 8 6 -0.001528707 0.000000000 0.002409508 9 1 -0.002371618 0.000000000 -0.002794524 10 1 -0.000232437 0.000000000 -0.000065386 11 1 0.000188204 -0.000000000 -0.000303603 12 8 0.000713267 0.000000000 -0.000957115 13 1 -0.000045747 -0.000000000 -0.000005361 14 1 0.005157153 0.000000000 0.001607776 15 8 -0.000683771 0.000000000 0.000767954 16 1 0.000020023 0.000000000 0.000389754 17 1 -0.000625741 -0.000064820 -0.000328808 18 1 -0.000625741 0.000064820 -0.000328808 ------------------------------------------------------------------- Cartesian Forces: Max 0.007840770 RMS 0.001973876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018049183 RMS 0.003134244 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 --- 0.00559 0.00633 0.00743 0.01705 0.02121 Eigenvalues --- 0.02134 0.02165 0.02175 0.02185 0.02192 Eigenvalues --- 0.02209 0.02221 0.02231 0.07197 0.07365 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.23478 Eigenvalues --- 0.23492 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.30787 0.32196 0.34471 0.34471 0.35072 Eigenvalues --- 0.35335 0.35603 0.35773 0.35844 0.42297 Eigenvalues --- 0.42823 0.46060 0.46682 0.47228 0.47549 Eigenvalues --- 0.51456 0.54643 0.97624 RFO step: Lambda=-3.26551917D-03 EMin= 5.58647898D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07282191 RMS(Int)= 0.00121628 Iteration 2 RMS(Cart)= 0.00205147 RMS(Int)= 0.00000809 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000807 ClnCor: largest displacement from symmetrization is 5.82D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86420 0.00104 0.00000 0.00333 0.00333 2.86753 R2 2.05559 -0.00014 0.00000 -0.00041 -0.00041 2.05518 R3 2.06543 -0.00023 0.00000 -0.00066 -0.00066 2.06477 R4 2.06543 -0.00023 0.00000 -0.00066 -0.00066 2.06477 R5 2.83786 0.00102 0.00000 0.00314 0.00314 2.84101 R6 2.29605 0.00098 0.00000 0.00100 0.00100 2.29705 R7 2.63631 0.00509 0.00000 0.01116 0.01116 2.64747 R8 2.64387 -0.00325 0.00000 -0.00711 -0.00711 2.63677 R9 2.62352 0.00163 0.00000 0.00374 0.00373 2.62725 R10 2.04437 -0.00193 0.00000 -0.00534 -0.00534 2.03904 R11 2.63713 -0.00272 0.00000 -0.00576 -0.00576 2.63137 R12 2.58424 0.00110 0.00000 0.00213 0.00213 2.58637 R13 2.62563 0.00205 0.00000 0.00402 0.00402 2.62965 R14 2.05134 0.00003 0.00000 0.00009 0.00009 2.05143 R15 2.62504 -0.00160 0.00000 -0.00367 -0.00367 2.62137 R16 2.04707 -0.00008 0.00000 -0.00022 -0.00022 2.04685 R17 2.04326 0.00039 0.00000 0.00109 0.00109 2.04435 R18 1.82151 -0.00004 0.00000 -0.00007 -0.00007 1.82144 A1 1.89639 -0.00098 0.00000 -0.00803 -0.00802 1.88837 A2 1.93609 0.00075 0.00000 0.00565 0.00563 1.94171 A3 1.93609 0.00075 0.00000 0.00565 0.00563 1.94171 A4 1.91010 -0.00022 0.00000 -0.00333 -0.00333 1.90677 A5 1.91010 -0.00022 0.00000 -0.00333 -0.00333 1.90677 A6 1.87490 -0.00009 0.00000 0.00334 0.00330 1.87819 A7 2.07572 0.00551 0.00000 0.02177 0.02177 2.09749 A8 2.10189 -0.00239 0.00000 -0.00945 -0.00945 2.09244 A9 2.10557 -0.00312 0.00000 -0.01232 -0.01232 2.09325 A10 2.05778 0.01805 0.00000 0.07115 0.07115 2.12893 A11 2.13504 -0.01674 0.00000 -0.06623 -0.06623 2.06882 A12 2.09036 -0.00131 0.00000 -0.00492 -0.00492 2.08544 A13 2.09679 0.00063 0.00000 0.00395 0.00394 2.10073 A14 2.08730 0.00484 0.00000 0.02963 0.02963 2.11693 A15 2.09909 -0.00547 0.00000 -0.03357 -0.03357 2.06552 A16 2.09608 -0.00097 0.00000 -0.00326 -0.00326 2.09282 A17 2.05044 0.00000 0.00000 -0.00028 -0.00028 2.05016 A18 2.13666 0.00097 0.00000 0.00354 0.00354 2.14020 A19 2.09004 -0.00021 0.00000 -0.00159 -0.00159 2.08845 A20 2.09484 -0.00026 0.00000 -0.00144 -0.00144 2.09340 A21 2.09831 0.00047 0.00000 0.00303 0.00303 2.10134 A22 2.10296 0.00147 0.00000 0.00508 0.00509 2.10805 A23 2.08529 -0.00050 0.00000 -0.00111 -0.00112 2.08418 A24 2.09493 -0.00097 0.00000 -0.00397 -0.00397 2.09096 A25 2.09013 0.00040 0.00000 0.00074 0.00074 2.09087 A26 2.10772 -0.00392 0.00000 -0.02317 -0.02317 2.08454 A27 2.08534 0.00352 0.00000 0.02243 0.02243 2.10777 A28 1.91788 -0.00004 0.00000 -0.00024 -0.00024 1.91764 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 -0.00044 0.00000 -0.00579 -0.00581 -1.04697 D4 2.10043 -0.00044 0.00000 -0.00579 -0.00581 2.09463 D5 1.04116 0.00044 0.00000 0.00579 0.00581 1.04697 D6 -2.10043 0.00044 0.00000 0.00579 0.00581 -2.09463 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.018049 0.000450 NO RMS Force 0.003134 0.000300 NO Maximum Displacement 0.254840 0.001800 NO RMS Displacement 0.073042 0.001200 NO Predicted change in Energy=-1.655588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082261 0.000000 0.003478 2 6 0 0.011435 0.000000 1.518015 3 6 0 1.355263 0.000000 2.192052 4 6 0 2.551272 0.000000 1.462461 5 6 0 3.775925 0.000000 2.120568 6 6 0 3.816190 0.000000 3.512444 7 6 0 2.627374 0.000000 4.235724 8 6 0 1.401452 0.000000 3.586605 9 1 0 0.477400 0.000000 4.149157 10 1 0 2.663323 0.000000 5.318274 11 1 0 4.772137 0.000000 4.026862 12 8 0 4.906810 0.000000 1.349661 13 1 0 5.688112 0.000000 1.914105 14 1 0 2.549522 0.000000 0.383450 15 8 0 -1.003037 0.000000 2.187646 16 1 0 -1.134432 0.000000 -0.271683 17 1 0 0.401678 0.881778 -0.423260 18 1 0 0.401678 -0.881778 -0.423260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517432 0.000000 3 C 2.618460 1.503396 0.000000 4 C 3.010669 2.540444 1.400978 0.000000 5 C 4.400872 3.812409 2.421718 1.390281 0.000000 6 C 5.245071 4.295802 2.792776 2.408828 1.392459 7 C 5.025339 3.772145 2.407252 2.774308 2.406877 8 C 3.878170 2.492230 1.395317 2.415383 2.790589 9 H 4.183286 2.672084 2.144972 3.394007 3.872395 10 H 5.982081 4.634057 3.388847 3.857442 3.385736 11 H 6.304983 5.381320 3.878345 3.392404 2.150906 12 O 5.167498 4.898269 3.650083 2.358237 1.368648 13 H 6.078462 5.690479 4.341755 3.169188 1.923301 14 H 2.659071 2.780130 2.167324 1.079012 2.126416 15 O 2.370320 1.215548 2.358304 3.627534 4.779433 16 H 1.087555 2.125095 3.502652 4.073287 5.462094 17 H 1.092627 2.167573 2.920054 2.992361 4.316728 18 H 1.092627 2.167573 2.920054 2.992361 4.316728 6 7 8 9 10 6 C 0.000000 7 C 1.391553 0.000000 8 C 2.415877 1.387170 0.000000 9 H 3.398960 2.151716 1.081822 0.000000 10 H 2.142458 1.083147 2.142661 2.478930 0.000000 11 H 1.085570 2.154909 3.399316 4.296478 2.472821 12 O 2.422206 3.677661 4.158299 5.239929 4.558851 13 H 2.461459 3.841619 4.601382 5.669831 4.553869 14 H 3.375656 3.853061 3.402685 4.298167 4.936136 15 O 4.998003 4.168273 2.781843 2.457482 4.821102 16 H 6.231234 5.870937 4.617043 4.705511 6.758000 17 H 5.284524 5.238071 4.225647 4.657281 6.233601 18 H 5.284524 5.238071 4.225647 4.657281 6.233601 11 12 13 14 15 11 H 0.000000 12 O 2.680586 0.000000 13 H 2.302771 0.963862 0.000000 14 H 4.267842 2.547621 3.491941 0.000000 15 O 6.060969 5.968961 6.696738 3.984444 0.000000 16 H 7.305139 6.255027 7.164131 3.741753 2.462837 17 H 6.299368 4.921077 5.846982 2.457956 3.093152 18 H 6.299368 4.921077 5.846982 2.457956 3.093152 16 17 18 16 H 0.000000 17 H 1.777678 0.000000 18 H 1.777678 1.763555 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 2.287011 1.862916 -0.000000 2 6 0 0.769667 1.879242 -0.000000 3 6 0 -0.000000 0.587804 -0.000000 4 6 0 0.640984 -0.657941 0.000000 5 6 0 -0.104157 -1.831673 0.000000 6 6 0 -1.495291 -1.770946 0.000000 7 6 0 -2.130502 -0.532832 0.000000 8 6 0 -1.394232 0.642816 -0.000000 9 1 0 -1.888329 1.605212 -0.000000 10 1 0 -3.212810 -0.490222 0.000000 11 1 0 -2.077645 -2.687093 0.000000 12 8 0 0.582753 -3.015459 0.000000 13 1 0 -0.036835 -3.753795 0.000000 14 1 0 1.717283 -0.734404 0.000000 15 8 0 0.175327 2.939581 -0.000000 16 1 0 2.637712 2.892375 -0.000000 17 1 0 2.677551 1.349319 0.881778 18 1 0 2.677551 1.349319 -0.881778 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5541229 0.9468812 0.6937602 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 485.9445263218 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= 2.07D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385037/Gau-147784.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999127 0.000000 -0.000000 -0.041764 Ang= -4.79 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) = -460.260575315 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 0.000956981 -0.000000000 0.000993379 2 6 -0.000947561 -0.000000000 0.001110446 3 6 0.003296945 -0.000000000 -0.005261256 4 6 -0.004522254 0.000000000 0.001602793 5 6 -0.000049672 0.000000000 0.000985153 6 6 0.000170700 0.000000000 -0.000041450 7 6 -0.000550918 0.000000000 0.000067104 8 6 0.000996972 -0.000000000 0.003605174 9 1 -0.000276329 0.000000000 -0.001215976 10 1 0.000244257 0.000000000 0.000174769 11 1 -0.000091854 0.000000000 0.000191562 12 8 -0.000331882 0.000000000 -0.000585937 13 1 -0.000113257 0.000000000 0.000073504 14 1 0.000255037 -0.000000000 -0.002047905 15 8 -0.000282802 0.000000000 0.000104845 16 1 -0.000122569 0.000000000 -0.000106407 17 1 0.000684103 0.000091462 0.000175102 18 1 0.000684103 -0.000091462 0.000175102 ------------------------------------------------------------------- Cartesian Forces: Max 0.005261256 RMS 0.001279897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005158363 RMS 0.001041490 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= -1.36D-03 DEPred=-1.66D-03 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 5.0454D-01 3.5411D-01 Trust test= 8.23D-01 RLast= 1.18D-01 DXMaxT set to 3.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00559 0.00632 0.00743 0.01704 0.02121 Eigenvalues --- 0.02135 0.02166 0.02175 0.02185 0.02191 Eigenvalues --- 0.02208 0.02221 0.02231 0.07171 0.07408 Eigenvalues --- 0.14754 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21986 0.22499 Eigenvalues --- 0.23477 0.23652 0.25000 0.25000 0.29590 Eigenvalues --- 0.31175 0.33016 0.34471 0.34498 0.35074 Eigenvalues --- 0.35335 0.35604 0.35841 0.36500 0.42343 Eigenvalues --- 0.43347 0.46297 0.47084 0.47548 0.49564 Eigenvalues --- 0.51478 0.54643 0.97609 RFO step: Lambda=-2.03590005D-04 EMin= 5.58647898D-03 Quartic linear search produced a step of -0.12478. Iteration 1 RMS(Cart)= 0.01468689 RMS(Int)= 0.00006927 Iteration 2 RMS(Cart)= 0.00010388 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000306 ClnCor: largest displacement from symmetrization is 1.08D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86753 -0.00137 -0.00042 -0.00329 -0.00371 2.86382 R2 2.05518 0.00015 0.00005 0.00029 0.00034 2.05552 R3 2.06477 0.00031 0.00008 0.00066 0.00075 2.06551 R4 2.06477 0.00031 0.00008 0.00066 0.00075 2.06551 R5 2.84101 -0.00197 -0.00039 -0.00478 -0.00517 2.83583 R6 2.29705 0.00029 -0.00012 0.00045 0.00032 2.29738 R7 2.64747 -0.00419 -0.00139 -0.00601 -0.00740 2.64006 R8 2.63677 0.00219 0.00089 0.00283 0.00372 2.64049 R9 2.62725 0.00029 -0.00047 0.00110 0.00063 2.62788 R10 2.03904 0.00205 0.00067 0.00404 0.00471 2.04374 R11 2.63137 0.00061 0.00072 0.00014 0.00086 2.63223 R12 2.58637 -0.00008 -0.00027 0.00026 -0.00001 2.58636 R13 2.62965 0.00009 -0.00050 0.00107 0.00057 2.63022 R14 2.05143 0.00001 -0.00001 0.00004 0.00003 2.05146 R15 2.62137 -0.00051 0.00046 -0.00150 -0.00105 2.62033 R16 2.04685 0.00018 0.00003 0.00041 0.00044 2.04729 R17 2.04435 -0.00040 -0.00014 -0.00077 -0.00091 2.04344 R18 1.82144 -0.00005 0.00001 -0.00009 -0.00008 1.82135 A1 1.88837 0.00049 0.00100 0.00308 0.00408 1.89245 A2 1.94171 -0.00057 -0.00070 -0.00302 -0.00374 1.93798 A3 1.94171 -0.00057 -0.00070 -0.00302 -0.00374 1.93798 A4 1.90677 0.00033 0.00042 0.00294 0.00336 1.91013 A5 1.90677 0.00033 0.00042 0.00294 0.00336 1.91013 A6 1.87819 -0.00000 -0.00041 -0.00272 -0.00315 1.87504 A7 2.09749 -0.00516 -0.00272 -0.01416 -0.01688 2.08061 A8 2.09244 0.00250 0.00118 0.00706 0.00824 2.10068 A9 2.09325 0.00266 0.00154 0.00710 0.00864 2.10189 A10 2.12893 -0.00204 -0.00888 0.00567 -0.00321 2.12572 A11 2.06882 0.00079 0.00826 -0.00891 -0.00064 2.06817 A12 2.08544 0.00125 0.00061 0.00324 0.00385 2.08930 A13 2.10073 -0.00083 -0.00049 -0.00306 -0.00355 2.09718 A14 2.11693 0.00068 -0.00370 0.00842 0.00473 2.12166 A15 2.06552 0.00015 0.00419 -0.00536 -0.00118 2.06435 A16 2.09282 0.00071 0.00041 0.00189 0.00230 2.09512 A17 2.05016 -0.00111 0.00004 -0.00393 -0.00390 2.04626 A18 2.14020 0.00040 -0.00044 0.00204 0.00160 2.14180 A19 2.08845 -0.00005 0.00020 0.00013 0.00033 2.08878 A20 2.09340 0.00024 0.00018 0.00074 0.00092 2.09432 A21 2.10134 -0.00019 -0.00038 -0.00087 -0.00125 2.10009 A22 2.10805 -0.00089 -0.00064 -0.00189 -0.00253 2.10552 A23 2.08418 0.00020 0.00014 -0.00014 0.00000 2.08418 A24 2.09096 0.00069 0.00050 0.00203 0.00253 2.09348 A25 2.09087 -0.00019 -0.00009 -0.00031 -0.00040 2.09047 A26 2.08454 -0.00112 0.00289 -0.01039 -0.00749 2.07705 A27 2.10777 0.00130 -0.00280 0.01069 0.00789 2.11567 A28 1.91764 -0.00023 0.00003 -0.00130 -0.00127 1.91637 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 -1.04697 0.00038 0.00072 0.00376 0.00448 -1.04249 D4 2.09463 0.00038 0.00072 0.00376 0.00448 2.09910 D5 1.04697 -0.00038 -0.00072 -0.00376 -0.00448 1.04249 D6 -2.09463 -0.00038 -0.00072 -0.00376 -0.00448 -2.09910 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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 0.005158 0.000450 NO RMS Force 0.001041 0.000300 NO Maximum Displacement 0.053472 0.001800 NO RMS Displacement 0.014734 0.001200 NO Predicted change in Energy=-1.287680D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065035 -0.000000 0.011695 2 6 0 0.006985 -0.000000 1.525452 3 6 0 1.350135 -0.000000 2.194723 4 6 0 2.538525 0.000000 1.460211 5 6 0 3.764980 0.000000 2.115664 6 6 0 3.811653 0.000000 3.507796 7 6 0 2.626154 0.000000 4.237076 8 6 0 1.399173 -0.000000 3.591149 9 1 0 0.472450 -0.000000 4.148363 10 1 0 2.667438 0.000000 5.319667 11 1 0 4.769497 0.000000 4.018706 12 8 0 4.891065 0.000000 1.337774 13 1 0 5.675103 0.000000 1.898337 14 1 0 2.535562 0.000000 0.378713 15 8 0 -1.011632 -0.000000 2.189075 16 1 0 -1.112160 -0.000000 -0.282747 17 1 0 0.429974 0.881077 -0.404678 18 1 0 0.429974 -0.881077 -0.404678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515470 0.000000 3 C 2.601599 1.500658 0.000000 4 C 2.979383 2.532381 1.397061 0.000000 5 C 4.369863 3.804061 2.416139 1.390615 0.000000 6 C 5.220290 4.290126 2.789844 2.411111 1.392914 7 C 5.009626 3.770007 2.408201 2.778247 2.407761 8 C 3.867350 2.491042 1.397287 2.416407 2.788207 9 H 4.171441 2.663892 2.141737 3.390402 3.869446 10 H 5.970006 4.634013 3.391248 3.861608 3.386773 11 H 6.279239 5.375671 3.875429 3.394574 2.151889 12 O 5.130440 4.887685 3.643151 2.355724 1.368642 13 H 6.042234 5.680370 4.335112 3.167029 1.922447 14 H 2.626367 2.776457 2.168670 1.081502 2.128019 15 O 2.374243 1.215720 2.361773 3.624204 4.777176 16 H 1.087735 2.126516 3.492958 4.045418 5.434967 17 H 1.093022 2.163474 2.894802 2.949593 4.272082 18 H 1.093022 2.163474 2.894802 2.949593 4.272082 6 7 8 9 10 6 C 0.000000 7 C 1.391853 0.000000 8 C 2.413919 1.386617 0.000000 9 H 3.400088 2.155530 1.081342 0.000000 10 H 2.142919 1.083378 2.143891 2.487956 0.000000 11 H 1.085585 2.154438 3.397336 4.299002 2.472074 12 O 2.423660 3.679100 4.155841 5.236752 4.560701 13 H 2.462277 3.842628 4.598825 5.668352 4.555387 14 H 3.379285 3.859426 3.407510 4.297289 4.942713 15 O 5.000310 4.174661 2.788869 2.457908 4.830751 16 H 6.213867 5.865475 4.616694 4.705924 6.758136 17 H 5.245903 5.210123 4.205030 4.637702 6.208918 18 H 5.245903 5.210123 4.205030 4.637702 6.208918 11 12 13 14 15 11 H 0.000000 12 O 2.683688 0.000000 13 H 2.305665 0.963818 0.000000 14 H 4.270833 2.543264 3.487975 0.000000 15 O 6.063745 5.963769 6.693052 3.982461 0.000000 16 H 7.286727 6.218103 7.129100 3.707210 2.473865 17 H 6.258920 4.869678 5.795821 2.413193 3.095493 18 H 6.258920 4.869678 5.795821 2.413193 3.095493 16 17 18 16 H 0.000000 17 H 1.780265 0.000000 18 H 1.780265 1.762155 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 2.285663 1.831705 0.000000 2 6 0 0.770860 1.876639 -0.000000 3 6 0 -0.000000 0.589102 -0.000000 4 6 0 0.640678 -0.652394 0.000000 5 6 0 -0.107405 -1.824649 0.000000 6 6 0 -1.498991 -1.763823 0.000000 7 6 0 -2.134675 -0.525614 -0.000000 8 6 0 -1.396049 0.647901 -0.000000 9 1 0 -1.880136 1.614834 -0.000000 10 1 0 -3.217226 -0.483287 -0.000000 11 1 0 -2.082247 -2.679414 0.000000 12 8 0 0.581326 -3.007370 0.000000 13 1 0 -0.038031 -3.745843 0.000000 14 1 0 1.719184 -0.732843 0.000000 15 8 0 0.187768 2.943399 -0.000000 16 1 0 2.659981 2.853005 -0.000000 17 1 0 2.662621 1.306060 0.881077 18 1 0 2.662621 1.306060 -0.881077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5483985 0.9526208 0.6964047 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 486.3977098618 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= 2.06D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385037/Gau-147784.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 -0.000000 0.001777 Ang= 0.20 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) = -460.260727328 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 -0.000176677 -0.000000000 0.000127319 2 6 -0.000756929 0.000000000 0.000283402 3 6 0.001066456 0.000000000 -0.001642429 4 6 -0.001798937 -0.000000000 0.000138809 5 6 0.000250644 0.000000000 0.000793834 6 6 0.000328614 0.000000000 -0.000576214 7 6 -0.000777259 0.000000000 0.000046263 8 6 0.000976847 0.000000000 0.001698399 9 1 -0.000202923 0.000000000 -0.000380639 10 1 0.000149160 -0.000000000 0.000008083 11 1 -0.000033974 -0.000000000 0.000027589 12 8 0.000026196 0.000000000 -0.000078317 13 1 0.000088179 -0.000000000 -0.000018716 14 1 0.000253051 0.000000000 -0.000054640 15 8 0.000418281 0.000000000 -0.000247275 16 1 0.000057005 -0.000000000 -0.000289731 17 1 0.000066133 -0.000001723 0.000082132 18 1 0.000066133 0.000001723 0.000082132 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798937 RMS 0.000509300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001176201 RMS 0.000259449 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= -1.52D-04 DEPred=-1.29D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 5.9554D-01 9.2051D-02 Trust test= 1.18D+00 RLast= 3.07D-02 DXMaxT set to 3.54D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00559 0.00632 0.00743 0.01706 0.02121 Eigenvalues --- 0.02134 0.02167 0.02175 0.02185 0.02191 Eigenvalues --- 0.02208 0.02221 0.02231 0.07005 0.07385 Eigenvalues --- 0.13313 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16035 0.16143 0.21883 0.22976 Eigenvalues --- 0.23599 0.23686 0.25000 0.25001 0.28326 Eigenvalues --- 0.30994 0.33605 0.34471 0.34524 0.35072 Eigenvalues --- 0.35335 0.35603 0.35842 0.36882 0.42418 Eigenvalues --- 0.43039 0.44663 0.46322 0.47518 0.48379 Eigenvalues --- 0.51523 0.54652 0.97958 RFO step: Lambda=-1.39772028D-05 EMin= 5.58647898D-03 Quartic linear search produced a step of 0.19432. Iteration 1 RMS(Cart)= 0.00267882 RMS(Int)= 0.00000618 Iteration 2 RMS(Cart)= 0.00000660 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 ClnCor: largest displacement from symmetrization is 1.18D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86382 -0.00000 -0.00072 0.00063 -0.00009 2.86373 R2 2.05552 0.00002 0.00007 0.00002 0.00009 2.05561 R3 2.06551 -0.00000 0.00014 -0.00014 0.00001 2.06552 R4 2.06551 -0.00000 0.00014 -0.00014 0.00001 2.06552 R5 2.83583 0.00027 -0.00101 0.00190 0.00089 2.83673 R6 2.29738 -0.00049 0.00006 -0.00063 -0.00057 2.29681 R7 2.64006 -0.00116 -0.00144 -0.00168 -0.00312 2.63694 R8 2.64049 0.00118 0.00072 0.00242 0.00314 2.64363 R9 2.62788 0.00057 0.00012 0.00138 0.00151 2.62939 R10 2.04374 0.00005 0.00091 -0.00065 0.00027 2.04401 R11 2.63223 -0.00034 0.00017 -0.00113 -0.00096 2.63126 R12 2.58636 0.00015 -0.00000 0.00039 0.00039 2.58675 R13 2.63022 0.00028 0.00011 0.00072 0.00083 2.63105 R14 2.05146 -0.00002 0.00001 -0.00006 -0.00006 2.05140 R15 2.62033 -0.00045 -0.00020 -0.00101 -0.00121 2.61911 R16 2.04729 0.00001 0.00008 -0.00003 0.00006 2.04735 R17 2.04344 -0.00002 -0.00018 0.00009 -0.00009 2.04335 R18 1.82135 0.00006 -0.00002 0.00015 0.00013 1.82148 A1 1.89245 0.00052 0.00079 0.00378 0.00457 1.89702 A2 1.93798 -0.00020 -0.00073 -0.00117 -0.00190 1.93607 A3 1.93798 -0.00020 -0.00073 -0.00117 -0.00190 1.93607 A4 1.91013 -0.00008 0.00065 -0.00061 0.00004 1.91017 A5 1.91013 -0.00008 0.00065 -0.00061 0.00004 1.91017 A6 1.87504 0.00005 -0.00061 -0.00028 -0.00090 1.87414 A7 2.08061 -0.00058 -0.00328 0.00020 -0.00308 2.07753 A8 2.10068 0.00032 0.00160 0.00007 0.00167 2.10235 A9 2.10189 0.00027 0.00168 -0.00027 0.00141 2.10330 A10 2.12572 -0.00016 -0.00062 0.00091 0.00028 2.12600 A11 2.06817 0.00019 -0.00012 -0.00009 -0.00022 2.06796 A12 2.08930 -0.00003 0.00075 -0.00081 -0.00007 2.08923 A13 2.09718 -0.00009 -0.00069 0.00006 -0.00064 2.09654 A14 2.12166 0.00030 0.00092 0.00193 0.00285 2.12451 A15 2.06435 -0.00021 -0.00023 -0.00199 -0.00222 2.06213 A16 2.09512 0.00021 0.00045 0.00051 0.00095 2.09607 A17 2.04626 -0.00018 -0.00076 -0.00023 -0.00099 2.04527 A18 2.14180 -0.00002 0.00031 -0.00027 0.00004 2.14184 A19 2.08878 0.00000 0.00006 -0.00005 0.00002 2.08880 A20 2.09432 0.00004 0.00018 0.00013 0.00031 2.09462 A21 2.10009 -0.00004 -0.00024 -0.00008 -0.00032 2.09976 A22 2.10552 -0.00020 -0.00049 -0.00047 -0.00096 2.10456 A23 2.08418 -0.00005 0.00000 -0.00069 -0.00069 2.08349 A24 2.09348 0.00025 0.00049 0.00116 0.00165 2.09513 A25 2.09047 0.00011 -0.00008 0.00077 0.00069 2.09116 A26 2.07705 -0.00049 -0.00146 -0.00282 -0.00428 2.07277 A27 2.11567 0.00039 0.00153 0.00205 0.00358 2.11925 A28 1.91637 0.00012 -0.00025 0.00111 0.00087 1.91724 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 -1.04249 0.00010 0.00087 0.00095 0.00182 -1.04067 D4 2.09910 0.00010 0.00087 0.00095 0.00182 2.10092 D5 1.04249 -0.00010 -0.00087 -0.00095 -0.00182 1.04067 D6 -2.09910 -0.00010 -0.00087 -0.00095 -0.00182 -2.10092 D7 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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 0.001176 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.010885 0.001800 NO RMS Displacement 0.002681 0.001200 NO Predicted change in Energy=-1.139940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063901 -0.000000 0.012799 2 6 0 0.005121 -0.000000 1.526648 3 6 0 1.349429 -0.000000 2.194652 4 6 0 2.535814 0.000000 1.460039 5 6 0 3.763091 0.000000 2.115644 6 6 0 3.811327 0.000000 3.507214 7 6 0 2.626296 0.000000 4.238089 8 6 0 1.399759 -0.000000 3.592694 9 1 0 0.471193 -0.000000 4.146736 10 1 0 2.669573 0.000000 5.320633 11 1 0 4.769567 0.000000 4.017318 12 8 0 4.888432 0.000000 1.336317 13 1 0 5.673668 0.000000 1.895320 14 1 0 2.535050 0.000000 0.378395 15 8 0 -1.013446 -0.000000 2.189795 16 1 0 -1.109120 -0.000000 -0.288507 17 1 0 0.433994 0.880789 -0.400743 18 1 0 0.433994 -0.880789 -0.400743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515422 0.000000 3 C 2.599613 1.501130 0.000000 4 C 2.975403 2.531569 1.395409 0.000000 5 C 4.366673 3.803847 2.414955 1.391412 0.000000 6 C 5.218077 4.290669 2.789939 2.412023 1.392405 7 C 5.009015 3.771268 2.409569 2.779523 2.407711 8 C 3.867551 2.492701 1.398948 2.416369 2.786936 9 H 4.168425 2.661218 2.140545 3.388363 3.868065 10 H 5.970342 4.636122 3.393308 3.862911 3.386404 11 H 6.276830 5.376186 3.875494 3.395486 2.151594 12 O 5.126139 4.887018 3.641604 2.355869 1.368847 13 H 6.038508 5.680523 4.334586 3.167901 1.923238 14 H 2.624540 2.778314 2.168983 1.081644 2.127468 15 O 2.375067 1.215418 2.362880 3.623505 4.777112 16 H 1.087781 2.129864 3.494358 4.042642 5.433082 17 H 1.093026 2.162073 2.889617 2.942099 4.265077 18 H 1.093026 2.162073 2.889617 2.942099 4.265077 6 7 8 9 10 6 C 0.000000 7 C 1.392292 0.000000 8 C 2.413082 1.385975 0.000000 9 H 3.400806 2.157038 1.081295 0.000000 10 H 2.142917 1.083409 2.144341 2.492169 0.000000 11 H 1.085556 2.154612 3.396456 4.300322 2.471560 12 O 2.423416 3.679339 4.154765 5.235500 4.560494 13 H 2.463030 3.843832 4.598627 5.668741 4.556024 14 H 3.379110 3.860772 3.408901 4.296499 4.944068 15 O 5.001402 4.176509 2.791359 2.456374 4.833919 16 H 6.214362 5.868850 4.621493 4.708372 6.763207 17 H 5.239684 5.205837 4.201908 4.632142 6.205461 18 H 5.239684 5.205837 4.201908 4.632142 6.205461 11 12 13 14 15 11 H 0.000000 12 O 2.683634 0.000000 13 H 2.306571 0.963887 0.000000 14 H 4.270225 2.540870 3.485969 0.000000 15 O 6.064905 5.963269 6.693594 3.984092 0.000000 16 H 7.286912 6.213750 7.125679 3.704691 2.480147 17 H 6.252379 4.861603 5.788080 2.407755 3.095442 18 H 6.252379 4.861603 5.788080 2.407755 3.095442 16 17 18 16 H 0.000000 17 H 1.780334 0.000000 18 H 1.780334 1.761577 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 2.283783 1.830864 0.000000 2 6 0 0.769098 1.878103 0.000000 3 6 0 -0.000000 0.588963 0.000000 4 6 0 0.641498 -0.650249 0.000000 5 6 0 -0.106266 -1.823653 0.000000 6 6 0 -1.497438 -1.765063 0.000000 7 6 0 -2.135313 -0.527488 0.000000 8 6 0 -1.397786 0.645960 0.000000 9 1 0 -1.879010 1.614269 0.000000 10 1 0 -3.217989 -0.487646 0.000000 11 1 0 -2.079503 -2.681377 0.000000 12 8 0 0.584495 -3.005428 0.000000 13 1 0 -0.033062 -3.745497 0.000000 14 1 0 1.720017 -0.732410 0.000000 15 8 0 0.185990 2.944511 0.000000 16 1 0 2.664333 2.849908 0.000000 17 1 0 2.657938 1.302730 0.880789 18 1 0 2.657938 1.302730 -0.880789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5472528 0.9531252 0.6965866 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 486.4151682530 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= 2.06D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385037/Gau-147784.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000347 Ang= -0.04 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) = -460.260740000 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 -0.000002450 0.000000000 0.000013133 2 6 -0.000399125 -0.000000000 -0.000024007 3 6 0.000227727 0.000000000 -0.000167556 4 6 -0.000363239 0.000000000 -0.000087031 5 6 0.000281712 0.000000000 0.000439830 6 6 0.000227464 0.000000000 -0.000408042 7 6 -0.000536571 -0.000000000 -0.000030885 8 6 0.000308706 -0.000000000 0.000370635 9 1 -0.000061011 0.000000000 -0.000014630 10 1 0.000024128 -0.000000000 -0.000017476 11 1 -0.000010916 0.000000000 0.000005128 12 8 -0.000006980 0.000000000 -0.000078058 13 1 -0.000032821 -0.000000000 0.000007921 14 1 0.000071032 0.000000000 0.000060949 15 8 0.000252769 0.000000000 -0.000051439 16 1 0.000042706 -0.000000000 0.000001919 17 1 -0.000011566 0.000016251 -0.000010196 18 1 -0.000011566 -0.000016251 -0.000010196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536571 RMS 0.000165690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303903 RMS 0.000078712 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= -1.27D-05 DEPred=-1.14D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 5.9554D-01 3.4842D-02 Trust test= 1.11D+00 RLast= 1.16D-02 DXMaxT set to 3.54D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00559 0.00632 0.00743 0.01706 0.02121 Eigenvalues --- 0.02134 0.02167 0.02175 0.02185 0.02191 Eigenvalues --- 0.02208 0.02221 0.02231 0.07132 0.07359 Eigenvalues --- 0.12081 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16090 0.16331 0.21952 0.22923 Eigenvalues --- 0.23612 0.23834 0.24998 0.25070 0.28598 Eigenvalues --- 0.30905 0.33667 0.34471 0.34511 0.35088 Eigenvalues --- 0.35334 0.35605 0.35842 0.36985 0.40029 Eigenvalues --- 0.42723 0.43711 0.46383 0.47632 0.50562 Eigenvalues --- 0.51504 0.54666 0.97618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.60573410D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16342 -0.16342 Iteration 1 RMS(Cart)= 0.00036351 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 2.55D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86373 0.00000 -0.00001 -0.00004 -0.00006 2.86368 R2 2.05561 -0.00004 0.00001 -0.00014 -0.00012 2.05548 R3 2.06552 0.00001 0.00000 0.00005 0.00005 2.06557 R4 2.06552 0.00001 0.00000 0.00005 0.00005 2.06557 R5 2.83673 0.00015 0.00015 0.00034 0.00049 2.83721 R6 2.29681 -0.00024 -0.00009 -0.00021 -0.00030 2.29650 R7 2.63694 -0.00012 -0.00051 -0.00008 -0.00059 2.63635 R8 2.64363 0.00018 0.00051 0.00018 0.00070 2.64432 R9 2.62939 0.00022 0.00025 0.00039 0.00063 2.63002 R10 2.04401 -0.00006 0.00004 -0.00013 -0.00009 2.04392 R11 2.63126 -0.00028 -0.00016 -0.00057 -0.00073 2.63053 R12 2.58675 0.00001 0.00006 -0.00002 0.00004 2.58679 R13 2.63105 0.00029 0.00014 0.00061 0.00075 2.63180 R14 2.05140 -0.00001 -0.00001 -0.00002 -0.00003 2.05138 R15 2.61911 -0.00030 -0.00020 -0.00063 -0.00083 2.61828 R16 2.04735 -0.00002 0.00001 -0.00005 -0.00004 2.04731 R17 2.04335 0.00004 -0.00001 0.00014 0.00012 2.04347 R18 1.82148 -0.00002 0.00002 -0.00006 -0.00004 1.82144 A1 1.89702 0.00001 0.00075 -0.00043 0.00032 1.89734 A2 1.93607 0.00001 -0.00031 0.00023 -0.00008 1.93599 A3 1.93607 0.00001 -0.00031 0.00023 -0.00008 1.93599 A4 1.91017 -0.00001 0.00001 -0.00010 -0.00009 1.91008 A5 1.91017 -0.00001 0.00001 -0.00010 -0.00009 1.91008 A6 1.87414 0.00000 -0.00015 0.00017 0.00002 1.87416 A7 2.07753 0.00005 -0.00050 0.00024 -0.00026 2.07727 A8 2.10235 0.00008 0.00027 0.00036 0.00063 2.10298 A9 2.10330 -0.00013 0.00023 -0.00060 -0.00037 2.10293 A10 2.12600 0.00007 0.00005 0.00036 0.00041 2.12641 A11 2.06796 -0.00006 -0.00004 -0.00041 -0.00044 2.06752 A12 2.08923 -0.00001 -0.00001 0.00004 0.00003 2.08926 A13 2.09654 0.00001 -0.00010 0.00006 -0.00004 2.09650 A14 2.12451 0.00007 0.00047 0.00033 0.00080 2.12531 A15 2.06213 -0.00008 -0.00036 -0.00039 -0.00075 2.06138 A16 2.09607 -0.00002 0.00016 -0.00013 0.00003 2.09610 A17 2.04527 -0.00007 -0.00016 -0.00030 -0.00047 2.04481 A18 2.14184 0.00009 0.00001 0.00043 0.00044 2.14228 A19 2.08880 -0.00000 0.00000 -0.00003 -0.00003 2.08877 A20 2.09462 0.00001 0.00005 0.00007 0.00012 2.09475 A21 2.09976 -0.00001 -0.00005 -0.00004 -0.00009 2.09967 A22 2.10456 0.00004 -0.00016 0.00022 0.00007 2.10463 A23 2.08349 -0.00004 -0.00011 -0.00019 -0.00030 2.08319 A24 2.09513 0.00001 0.00027 -0.00003 0.00024 2.09537 A25 2.09116 -0.00001 0.00011 -0.00016 -0.00005 2.09111 A26 2.07277 -0.00004 -0.00070 -0.00002 -0.00071 2.07206 A27 2.11925 0.00005 0.00059 0.00018 0.00077 2.12001 A28 1.91724 -0.00005 0.00014 -0.00045 -0.00031 1.91693 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 -1.04067 -0.00001 0.00030 -0.00026 0.00004 -1.04063 D4 2.10092 -0.00001 0.00030 -0.00026 0.00004 2.10096 D5 1.04067 0.00001 -0.00030 0.00026 -0.00004 1.04063 D6 -2.10092 0.00001 -0.00030 0.00026 -0.00004 -2.10096 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000304 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.001872 0.001800 NO RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-8.028724D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064202 -0.000000 0.012874 2 6 0 0.004917 -0.000000 1.526689 3 6 0 1.349672 -0.000000 2.194370 4 6 0 2.535853 0.000000 1.460019 5 6 0 3.763342 0.000000 2.115939 6 6 0 3.811424 0.000000 3.507127 7 6 0 2.625959 0.000000 4.238054 8 6 0 1.399854 -0.000000 3.592786 9 1 0 0.470774 -0.000000 4.146090 10 1 0 2.669421 0.000000 5.320570 11 1 0 4.769539 0.000000 4.017440 12 8 0 4.888437 0.000000 1.336218 13 1 0 5.673674 0.000000 1.895183 14 1 0 2.536041 0.000000 0.378423 15 8 0 -1.013054 -0.000000 2.190455 16 1 0 -1.109281 -0.000000 -0.288680 17 1 0 0.433734 0.880819 -0.400629 18 1 0 0.433734 -0.880819 -0.400629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515392 0.000000 3 C 2.599608 1.501387 0.000000 4 C 2.975653 2.531814 1.395097 0.000000 5 C 4.367262 3.804336 2.414944 1.391748 0.000000 6 C 5.218265 4.290878 2.789903 2.411998 1.392019 7 C 5.008904 3.771122 2.409472 2.779496 2.407699 8 C 3.867716 2.492911 1.399316 2.416441 2.786961 9 H 4.167694 2.660504 2.140485 3.388145 3.868142 10 H 5.970287 4.636067 3.393356 3.862861 3.386196 11 H 6.277069 5.376380 3.875445 3.395549 2.151310 12 O 5.126390 4.887233 3.641330 2.355840 1.368869 13 H 6.038734 5.680721 4.334340 3.167852 1.923044 14 H 2.625812 2.779407 2.169131 1.081596 2.127259 15 O 2.375327 1.215258 2.362730 3.623296 4.776978 16 H 1.087716 2.130024 3.494565 4.042889 5.433659 17 H 1.093054 2.162009 2.889429 2.942236 4.265589 18 H 1.093054 2.162009 2.889429 2.942236 4.265589 6 7 8 9 10 6 C 0.000000 7 C 1.392689 0.000000 8 C 2.413091 1.385534 0.000000 9 H 3.401208 2.157147 1.081358 0.000000 10 H 2.143069 1.083388 2.144071 2.492680 0.000000 11 H 1.085542 2.154902 3.396337 4.300689 2.471567 12 O 2.423387 3.679601 4.154794 5.235564 4.560602 13 H 2.462994 3.844166 4.598629 5.668929 4.556184 14 H 3.378667 3.860678 3.409259 4.296584 4.943946 15 O 5.000922 4.175534 2.790817 2.454843 4.833037 16 H 6.214619 5.868845 4.621854 4.707839 6.763303 17 H 5.239770 5.205677 4.201975 4.631400 6.205341 18 H 5.239770 5.205677 4.201975 4.631400 6.205341 11 12 13 14 15 11 H 0.000000 12 O 2.683857 0.000000 13 H 2.306824 0.963866 0.000000 14 H 4.269772 2.539909 3.485011 0.000000 15 O 6.064343 5.962996 6.693244 3.984913 0.000000 16 H 7.287193 6.213929 7.125850 3.705860 2.481002 17 H 6.252549 4.861775 5.788226 2.408829 3.095603 18 H 6.252549 4.861775 5.788226 2.408829 3.095603 16 17 18 16 H 0.000000 17 H 1.780245 0.000000 18 H 1.780245 1.761638 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 2.282782 1.832457 0.000000 2 6 0 0.768097 1.878760 0.000000 3 6 0 0.000000 0.588725 0.000000 4 6 0 0.641936 -0.649909 0.000000 5 6 0 -0.105509 -1.823913 -0.000000 6 6 0 -1.496322 -1.765968 -0.000000 7 6 0 -2.134899 -0.528308 -0.000000 8 6 0 -1.398179 0.645126 -0.000000 9 1 0 -1.879163 1.613626 -0.000000 10 1 0 -3.217582 -0.489250 -0.000000 11 1 0 -2.078079 -2.682461 -0.000000 12 8 0 0.586315 -3.005092 -0.000000 13 1 0 -0.030795 -3.745506 -0.000000 14 1 0 1.720380 -0.732420 0.000000 15 8 0 0.183738 2.944299 0.000000 16 1 0 2.663005 2.851552 0.000000 17 1 0 2.657186 1.304492 0.880819 18 1 0 2.657186 1.304492 -0.880819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5471494 0.9531536 0.6965943 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 486.4168175922 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= 2.06D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385037/Gau-147784.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000296 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (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) = -460.260740948 A.U. after 8 cycles NFock= 8 Conv=0.74D-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 0.000016389 0.000000000 0.000000285 2 6 -0.000067909 0.000000000 -0.000032688 3 6 0.000049256 0.000000000 0.000004175 4 6 -0.000085062 0.000000000 -0.000027024 5 6 0.000086377 0.000000000 0.000151760 6 6 0.000090353 -0.000000000 -0.000142408 7 6 -0.000163457 -0.000000000 0.000000082 8 6 0.000057173 0.000000000 0.000036579 9 1 0.000011528 -0.000000000 0.000019228 10 1 0.000015302 0.000000000 0.000000733 11 1 -0.000008074 -0.000000000 0.000015960 12 8 -0.000007899 -0.000000000 -0.000018754 13 1 0.000012403 0.000000000 -0.000000325 14 1 -0.000004669 0.000000000 0.000018261 15 8 0.000034440 -0.000000000 -0.000032285 16 1 -0.000009495 0.000000000 0.000005888 17 1 -0.000013328 -0.000001902 0.000000267 18 1 -0.000013328 0.000001902 0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163457 RMS 0.000045403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095525 RMS 0.000025114 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= -9.49D-07 DEPred=-8.03D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 2.74D-03 DXMaxT set to 3.54D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00559 0.00632 0.00743 0.01706 0.02121 Eigenvalues --- 0.02134 0.02167 0.02175 0.02185 0.02191 Eigenvalues --- 0.02208 0.02221 0.02231 0.07219 0.07358 Eigenvalues --- 0.12575 0.15950 0.16000 0.16000 0.16000 Eigenvalues --- 0.16069 0.16292 0.16390 0.22026 0.22548 Eigenvalues --- 0.23527 0.23928 0.24456 0.25659 0.28581 Eigenvalues --- 0.30311 0.32449 0.34471 0.34558 0.35162 Eigenvalues --- 0.35331 0.35593 0.35637 0.35912 0.36940 Eigenvalues --- 0.42730 0.43379 0.46362 0.47869 0.48187 Eigenvalues --- 0.51547 0.54721 0.96900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.79127279D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26523 -0.30023 0.03500 Iteration 1 RMS(Cart)= 0.00019125 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.49D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86368 -0.00001 -0.00001 -0.00004 -0.00005 2.86363 R2 2.05548 0.00001 -0.00004 0.00006 0.00002 2.05551 R3 2.06557 -0.00001 0.00001 -0.00003 -0.00002 2.06555 R4 2.06557 -0.00001 0.00001 -0.00003 -0.00002 2.06555 R5 2.83721 0.00007 0.00010 0.00020 0.00029 2.83750 R6 2.29650 -0.00005 -0.00006 -0.00002 -0.00008 2.29642 R7 2.63635 -0.00002 -0.00005 -0.00010 -0.00015 2.63620 R8 2.64432 0.00003 0.00007 0.00008 0.00015 2.64448 R9 2.63002 0.00009 0.00012 0.00019 0.00030 2.63032 R10 2.04392 -0.00002 -0.00003 -0.00001 -0.00004 2.04388 R11 2.63053 -0.00010 -0.00016 -0.00014 -0.00030 2.63023 R12 2.58679 0.00001 -0.00000 0.00004 0.00004 2.58683 R13 2.63180 0.00009 0.00017 0.00012 0.00029 2.63209 R14 2.05138 0.00000 -0.00000 0.00000 -0.00000 2.05138 R15 2.61828 -0.00007 -0.00018 -0.00007 -0.00025 2.61803 R16 2.04731 0.00000 -0.00001 0.00002 0.00001 2.04731 R17 2.04347 -0.00000 0.00004 -0.00003 0.00000 2.04347 R18 1.82144 0.00001 -0.00002 0.00004 0.00002 1.82146 A1 1.89734 -0.00002 -0.00008 -0.00005 -0.00013 1.89721 A2 1.93599 0.00001 0.00004 0.00001 0.00006 1.93604 A3 1.93599 0.00001 0.00004 0.00001 0.00006 1.93604 A4 1.91008 -0.00000 -0.00003 -0.00002 -0.00005 1.91003 A5 1.91008 -0.00000 -0.00003 -0.00002 -0.00005 1.91003 A6 1.87416 0.00000 0.00004 0.00007 0.00011 1.87427 A7 2.07727 0.00006 0.00004 0.00011 0.00015 2.07742 A8 2.10298 -0.00004 0.00011 -0.00020 -0.00010 2.10289 A9 2.10293 -0.00002 -0.00015 0.00009 -0.00005 2.10288 A10 2.12641 0.00001 0.00010 -0.00008 0.00002 2.12642 A11 2.06752 0.00002 -0.00011 0.00018 0.00007 2.06758 A12 2.08926 -0.00002 0.00001 -0.00010 -0.00009 2.08918 A13 2.09650 0.00002 0.00001 0.00008 0.00009 2.09659 A14 2.12531 -0.00001 0.00011 -0.00012 -0.00001 2.12529 A15 2.06138 -0.00000 -0.00012 0.00004 -0.00008 2.06130 A16 2.09610 -0.00001 -0.00003 -0.00001 -0.00003 2.09607 A17 2.04481 -0.00002 -0.00009 -0.00006 -0.00015 2.04466 A18 2.14228 0.00003 0.00012 0.00006 0.00018 2.14246 A19 2.08877 -0.00001 -0.00001 -0.00006 -0.00007 2.08869 A20 2.09475 0.00002 0.00002 0.00018 0.00020 2.09495 A21 2.09967 -0.00001 -0.00001 -0.00011 -0.00013 2.09955 A22 2.10463 0.00002 0.00005 0.00005 0.00011 2.10474 A23 2.08319 -0.00003 -0.00006 -0.00015 -0.00021 2.08298 A24 2.09537 0.00000 0.00000 0.00009 0.00010 2.09547 A25 2.09111 0.00000 -0.00004 0.00003 -0.00000 2.09111 A26 2.07206 0.00002 -0.00004 0.00012 0.00008 2.07214 A27 2.12001 -0.00002 0.00008 -0.00015 -0.00007 2.11994 A28 1.91693 0.00001 -0.00011 0.00020 0.00009 1.91702 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 -1.04063 -0.00001 -0.00005 -0.00005 -0.00010 -1.04074 D4 2.10096 -0.00001 -0.00005 -0.00005 -0.00010 2.10085 D5 1.04063 0.00001 0.00005 0.00005 0.00010 1.04074 D6 -2.10096 0.00001 0.00005 0.00005 0.00010 -2.10085 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000096 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000564 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-8.924770D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5154 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5014 -DE/DX = 0.0001 ! ! R6 R(2,15) 1.2153 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3951 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3993 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3917 -DE/DX = 0.0001 ! ! R10 R(4,14) 1.0816 -DE/DX = 0.0 ! ! R11 R(5,6) 1.392 -DE/DX = -0.0001 ! ! R12 R(5,12) 1.3689 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3927 -DE/DX = 0.0001 ! ! R14 R(6,11) 1.0855 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3855 -DE/DX = -0.0001 ! ! R16 R(7,10) 1.0834 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0814 -DE/DX = 0.0 ! ! R18 R(12,13) 0.9639 -DE/DX = 0.0 ! ! A1 A(2,1,16) 108.7095 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.924 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.924 -DE/DX = 0.0 ! ! A4 A(16,1,17) 109.4395 -DE/DX = 0.0 ! ! A5 A(16,1,18) 109.4395 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.3815 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.019 -DE/DX = 0.0001 ! ! A8 A(1,2,15) 120.492 -DE/DX = 0.0 ! ! A9 A(3,2,15) 120.489 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.8341 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.4599 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.706 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1206 -DE/DX = 0.0 ! ! A14 A(3,4,14) 121.7711 -DE/DX = 0.0 ! ! A15 A(5,4,14) 118.1083 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.0977 -DE/DX = 0.0 ! ! A17 A(4,5,12) 117.1588 -DE/DX = 0.0 ! ! A18 A(6,5,12) 122.7436 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.6774 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0202 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.3024 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.5864 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.3578 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.0559 -DE/DX = 0.0 ! ! A25 A(3,8,7) 119.8119 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.7203 -DE/DX = 0.0 ! ! A27 A(7,8,9) 121.4678 -DE/DX = 0.0 ! ! A28 A(5,12,13) 109.8321 -DE/DX = 0.0 ! ! 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) -59.624 -DE/DX = 0.0 ! ! D4 D(17,1,2,15) 120.376 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 59.624 -DE/DX = 0.0 ! ! D6 D(18,1,2,15) -120.376 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(15,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(15,2,3,8) 0.0 -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 -0.064202 0.000000 0.012874 2 6 0 0.004917 0.000000 1.526689 3 6 0 1.349672 0.000000 2.194370 4 6 0 2.535853 -0.000000 1.460019 5 6 0 3.763342 -0.000000 2.115939 6 6 0 3.811424 -0.000000 3.507127 7 6 0 2.625959 0.000000 4.238054 8 6 0 1.399854 0.000000 3.592786 9 1 0 0.470774 0.000000 4.146090 10 1 0 2.669421 0.000000 5.320570 11 1 0 4.769539 -0.000000 4.017440 12 8 0 4.888437 -0.000000 1.336218 13 1 0 5.673674 -0.000000 1.895183 14 1 0 2.536041 -0.000000 0.378423 15 8 0 -1.013054 0.000000 2.190455 16 1 0 -1.109281 0.000000 -0.288680 17 1 0 0.433734 0.880819 -0.400629 18 1 0 0.433734 -0.880819 -0.400629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515392 0.000000 3 C 2.599608 1.501387 0.000000 4 C 2.975653 2.531814 1.395097 0.000000 5 C 4.367262 3.804336 2.414944 1.391748 0.000000 6 C 5.218265 4.290878 2.789903 2.411998 1.392019 7 C 5.008904 3.771122 2.409472 2.779496 2.407699 8 C 3.867716 2.492911 1.399316 2.416441 2.786961 9 H 4.167694 2.660504 2.140485 3.388145 3.868142 10 H 5.970287 4.636067 3.393356 3.862861 3.386196 11 H 6.277069 5.376380 3.875445 3.395549 2.151310 12 O 5.126390 4.887233 3.641330 2.355840 1.368869 13 H 6.038734 5.680721 4.334340 3.167852 1.923044 14 H 2.625812 2.779407 2.169131 1.081596 2.127259 15 O 2.375327 1.215258 2.362730 3.623296 4.776978 16 H 1.087716 2.130024 3.494565 4.042889 5.433659 17 H 1.093054 2.162009 2.889429 2.942236 4.265589 18 H 1.093054 2.162009 2.889429 2.942236 4.265589 6 7 8 9 10 6 C 0.000000 7 C 1.392689 0.000000 8 C 2.413091 1.385534 0.000000 9 H 3.401208 2.157147 1.081358 0.000000 10 H 2.143069 1.083388 2.144071 2.492680 0.000000 11 H 1.085542 2.154902 3.396337 4.300689 2.471567 12 O 2.423387 3.679601 4.154794 5.235564 4.560602 13 H 2.462994 3.844166 4.598629 5.668929 4.556184 14 H 3.378667 3.860678 3.409259 4.296584 4.943946 15 O 5.000922 4.175534 2.790817 2.454843 4.833037 16 H 6.214619 5.868845 4.621854 4.707839 6.763303 17 H 5.239770 5.205677 4.201975 4.631400 6.205341 18 H 5.239770 5.205677 4.201975 4.631400 6.205341 11 12 13 14 15 11 H 0.000000 12 O 2.683857 0.000000 13 H 2.306824 0.963866 0.000000 14 H 4.269772 2.539909 3.485011 0.000000 15 O 6.064343 5.962996 6.693244 3.984913 0.000000 16 H 7.287193 6.213929 7.125850 3.705860 2.481002 17 H 6.252549 4.861775 5.788226 2.408829 3.095603 18 H 6.252549 4.861775 5.788226 2.408829 3.095603 16 17 18 16 H 0.000000 17 H 1.780245 0.000000 18 H 1.780245 1.761638 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 2.282782 1.832457 -0.000000 2 6 0 0.768097 1.878760 -0.000000 3 6 0 -0.000000 0.588725 -0.000000 4 6 0 0.641936 -0.649909 0.000000 5 6 0 -0.105509 -1.823913 0.000000 6 6 0 -1.496322 -1.765968 0.000000 7 6 0 -2.134899 -0.528308 0.000000 8 6 0 -1.398179 0.645126 -0.000000 9 1 0 -1.879163 1.613626 -0.000000 10 1 0 -3.217582 -0.489250 0.000000 11 1 0 -2.078079 -2.682461 0.000000 12 8 0 0.586315 -3.005092 0.000000 13 1 0 -0.030795 -3.745506 0.000000 14 1 0 1.720380 -0.732420 0.000000 15 8 0 0.183738 2.944299 -0.000000 16 1 0 2.663005 2.851552 -0.000000 17 1 0 2.657186 1.304492 0.880819 18 1 0 2.657186 1.304492 -0.880819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5471494 0.9531536 0.6965943 ********************************************************************** 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 -- -19.17152 -19.11440 -10.26642 -10.25230 -10.19503 Alpha occ. eigenvalues -- -10.19334 -10.19087 -10.18936 -10.18008 -10.17642 Alpha occ. eigenvalues -- -1.08124 -1.04880 -0.87438 -0.78631 -0.76068 Alpha occ. eigenvalues -- -0.74170 -0.65594 -0.62370 -0.59124 -0.52519 Alpha occ. eigenvalues -- -0.51520 -0.48888 -0.47254 -0.45381 -0.45301 Alpha occ. eigenvalues -- -0.43346 -0.42861 -0.40703 -0.40174 -0.37999 Alpha occ. eigenvalues -- -0.37787 -0.36492 -0.34844 -0.27599 -0.26065 Alpha occ. eigenvalues -- -0.24523 Alpha virt. eigenvalues -- -0.07003 -0.01954 -0.01345 0.00623 0.01297 Alpha virt. eigenvalues -- 0.02377 0.03507 0.04280 0.04697 0.04789 Alpha virt. eigenvalues -- 0.06090 0.06427 0.07184 0.08080 0.08761 Alpha virt. eigenvalues -- 0.09731 0.09907 0.10935 0.11146 0.12997 Alpha virt. eigenvalues -- 0.13373 0.13396 0.14053 0.14699 0.14937 Alpha virt. eigenvalues -- 0.15765 0.16466 0.17196 0.17271 0.17788 Alpha virt. eigenvalues -- 0.18330 0.19611 0.19966 0.20681 0.20719 Alpha virt. eigenvalues -- 0.21311 0.22092 0.23104 0.23365 0.23622 Alpha virt. eigenvalues -- 0.24405 0.25099 0.25497 0.26391 0.26996 Alpha virt. eigenvalues -- 0.27958 0.28948 0.29486 0.29682 0.30144 Alpha virt. eigenvalues -- 0.31212 0.31871 0.33288 0.34726 0.35877 Alpha virt. eigenvalues -- 0.37713 0.37969 0.41083 0.41552 0.42219 Alpha virt. eigenvalues -- 0.44183 0.47793 0.47867 0.48070 0.50770 Alpha virt. eigenvalues -- 0.51655 0.51746 0.52427 0.52901 0.53058 Alpha virt. eigenvalues -- 0.54633 0.55027 0.55437 0.56370 0.59493 Alpha virt. eigenvalues -- 0.59844 0.60727 0.61568 0.61624 0.62254 Alpha virt. eigenvalues -- 0.64171 0.64239 0.65315 0.67110 0.68049 Alpha virt. eigenvalues -- 0.68728 0.69627 0.70694 0.72693 0.73073 Alpha virt. eigenvalues -- 0.74046 0.75009 0.77288 0.77741 0.78616 Alpha virt. eigenvalues -- 0.79834 0.80655 0.81230 0.81934 0.83835 Alpha virt. eigenvalues -- 0.84610 0.86679 0.87088 0.88613 0.89850 Alpha virt. eigenvalues -- 0.96816 0.98114 0.99373 1.00272 1.03612 Alpha virt. eigenvalues -- 1.05825 1.06927 1.06976 1.08160 1.10196 Alpha virt. eigenvalues -- 1.11352 1.12846 1.13644 1.15294 1.15542 Alpha virt. eigenvalues -- 1.16291 1.17275 1.17889 1.20815 1.22325 Alpha virt. eigenvalues -- 1.23836 1.27781 1.29386 1.30637 1.31030 Alpha virt. eigenvalues -- 1.32312 1.32455 1.33736 1.35693 1.35922 Alpha virt. eigenvalues -- 1.36994 1.40377 1.44514 1.48258 1.50657 Alpha virt. eigenvalues -- 1.51064 1.54544 1.57815 1.61135 1.63488 Alpha virt. eigenvalues -- 1.63796 1.64777 1.67962 1.68874 1.70183 Alpha virt. eigenvalues -- 1.72003 1.76701 1.79094 1.80243 1.81261 Alpha virt. eigenvalues -- 1.82232 1.88036 1.92272 1.93075 1.97098 Alpha virt. eigenvalues -- 1.98033 1.99672 2.03033 2.08427 2.11844 Alpha virt. eigenvalues -- 2.17710 2.19313 2.24125 2.24498 2.27287 Alpha virt. eigenvalues -- 2.33709 2.35016 2.37689 2.38245 2.40585 Alpha virt. eigenvalues -- 2.49799 2.54253 2.59606 2.61646 2.61951 Alpha virt. eigenvalues -- 2.63930 2.64558 2.64949 2.68634 2.72110 Alpha virt. eigenvalues -- 2.74216 2.75693 2.77402 2.80018 2.83042 Alpha virt. eigenvalues -- 2.83280 2.84613 2.84797 2.87375 2.93390 Alpha virt. eigenvalues -- 2.97733 3.01579 3.05703 3.05760 3.09601 Alpha virt. eigenvalues -- 3.10079 3.11255 3.13215 3.17421 3.19785 Alpha virt. eigenvalues -- 3.20859 3.25957 3.27717 3.29201 3.29588 Alpha virt. eigenvalues -- 3.31922 3.33297 3.35955 3.37665 3.38372 Alpha virt. eigenvalues -- 3.41899 3.43929 3.44306 3.46702 3.48007 Alpha virt. eigenvalues -- 3.49240 3.53795 3.55189 3.56123 3.56262 Alpha virt. eigenvalues -- 3.57800 3.59630 3.61083 3.63295 3.64627 Alpha virt. eigenvalues -- 3.67566 3.68710 3.69222 3.73969 3.77522 Alpha virt. eigenvalues -- 3.77996 3.78899 3.86550 3.88220 3.91451 Alpha virt. eigenvalues -- 3.93252 3.96271 3.98861 4.03805 4.09837 Alpha virt. eigenvalues -- 4.12435 4.17078 4.19408 4.29958 4.36391 Alpha virt. eigenvalues -- 4.46448 4.57034 4.65658 4.79214 4.90245 Alpha virt. eigenvalues -- 4.99660 5.07969 5.27344 5.39890 5.55624 Alpha virt. eigenvalues -- 5.95900 6.05629 6.81588 6.82374 6.87604 Alpha virt. eigenvalues -- 6.93333 7.01885 7.05282 7.25068 7.27641 Alpha virt. eigenvalues -- 7.29969 7.33062 23.66670 23.93533 23.99926 Alpha virt. eigenvalues -- 24.02363 24.08718 24.12737 24.17883 24.19841 Alpha virt. eigenvalues -- 49.97931 50.05113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.577508 -0.145783 0.042812 -0.064643 0.046537 -0.010762 2 C -0.145783 6.102268 -1.119027 0.827236 -0.062097 0.088010 3 C 0.042812 -1.119027 7.096779 -0.736528 0.179379 -0.527155 4 C -0.064643 0.827236 -0.736528 7.577531 -0.159859 0.218595 5 C 0.046537 -0.062097 0.179379 -0.159859 5.808767 -0.211740 6 C -0.010762 0.088010 -0.527155 0.218595 -0.211740 6.004756 7 C 0.005164 -0.035885 0.066455 -0.368531 0.383925 -0.001196 8 C -0.133382 -0.248744 0.311739 -0.735543 -0.123069 0.074465 9 H 0.004427 0.000032 -0.081734 0.017585 -0.013213 0.037908 10 H -0.000046 0.000656 0.020279 -0.006279 0.018452 -0.053333 11 H 0.000214 0.001935 0.006832 -0.035101 -0.139270 0.480547 12 O 0.001682 0.004545 -0.025811 -0.047909 0.197096 -0.077578 13 H -0.000238 0.002307 0.016625 -0.012140 0.075867 -0.068907 14 H -0.023676 0.036190 -0.137043 0.374286 0.049798 0.024157 15 O -0.015580 0.286694 -0.076130 -0.154796 0.014953 -0.014646 16 H 0.435632 -0.045596 -0.004956 -0.005384 -0.000825 -0.000432 17 H 0.387814 -0.023043 -0.014205 -0.001632 0.010045 0.000562 18 H 0.387814 -0.023043 -0.014205 -0.001632 0.010045 0.000562 7 8 9 10 11 12 1 C 0.005164 -0.133382 0.004427 -0.000046 0.000214 0.001682 2 C -0.035885 -0.248744 0.000032 0.000656 0.001935 0.004545 3 C 0.066455 0.311739 -0.081734 0.020279 0.006832 -0.025811 4 C -0.368531 -0.735543 0.017585 -0.006279 -0.035101 -0.047909 5 C 0.383925 -0.123069 -0.013213 0.018452 -0.139270 0.197096 6 C -0.001196 0.074465 0.037908 -0.053333 0.480547 -0.077578 7 C 5.657817 0.194832 -0.088298 0.428417 -0.007454 0.019281 8 C 0.194832 6.177851 0.464929 -0.071495 0.026436 -0.005813 9 H -0.088298 0.464929 0.532252 -0.005366 -0.000362 0.000190 10 H 0.428417 -0.071495 -0.005366 0.584507 -0.006105 -0.000387 11 H -0.007454 0.026436 -0.000362 -0.006105 0.596525 -0.009999 12 O 0.019281 -0.005813 0.000190 -0.000387 -0.009999 8.146244 13 H -0.010718 -0.003639 -0.000012 -0.000097 0.011499 0.233072 14 H -0.003311 0.013349 -0.000369 0.000113 -0.000354 0.002392 15 O 0.050157 0.079433 0.007047 0.000186 0.000019 -0.000014 16 H 0.001701 -0.000458 -0.000019 -0.000001 -0.000000 0.000004 17 H -0.000027 0.005828 0.000007 -0.000000 -0.000000 0.000047 18 H -0.000027 0.005828 0.000007 -0.000000 -0.000000 0.000047 13 14 15 16 17 18 1 C -0.000238 -0.023676 -0.015580 0.435632 0.387814 0.387814 2 C 0.002307 0.036190 0.286694 -0.045596 -0.023043 -0.023043 3 C 0.016625 -0.137043 -0.076130 -0.004956 -0.014205 -0.014205 4 C -0.012140 0.374286 -0.154796 -0.005384 -0.001632 -0.001632 5 C 0.075867 0.049798 0.014953 -0.000825 0.010045 0.010045 6 C -0.068907 0.024157 -0.014646 -0.000432 0.000562 0.000562 7 C -0.010718 -0.003311 0.050157 0.001701 -0.000027 -0.000027 8 C -0.003639 0.013349 0.079433 -0.000458 0.005828 0.005828 9 H -0.000012 -0.000369 0.007047 -0.000019 0.000007 0.000007 10 H -0.000097 0.000113 0.000186 -0.000001 -0.000000 -0.000000 11 H 0.011499 -0.000354 0.000019 -0.000000 -0.000000 -0.000000 12 O 0.233072 0.002392 -0.000014 0.000004 0.000047 0.000047 13 H 0.486085 -0.000304 0.000008 -0.000000 0.000001 0.000001 14 H -0.000304 0.559977 0.000303 0.000072 -0.001131 -0.001131 15 O 0.000008 0.000303 8.273058 0.004083 0.002420 0.002420 16 H -0.000000 0.000072 0.004083 0.508480 -0.021625 -0.021625 17 H 0.000001 -0.001131 0.002420 -0.021625 0.546928 -0.033652 18 H 0.000001 -0.001131 0.002420 -0.021625 -0.033652 0.546928 Mulliken charges: 1 1 C -0.495493 2 C 0.353345 3 C 0.995891 4 C -0.685258 5 C -0.084793 6 C 0.036186 7 C -0.292300 8 C -0.032547 9 H 0.124989 10 H 0.090500 11 H 0.074639 12 O -0.437091 13 H 0.270590 14 H 0.106682 15 O -0.459614 16 H 0.150948 17 H 0.141663 18 H 0.141663 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061218 2 C 0.353345 3 C 0.995891 4 C -0.578576 5 C -0.084793 6 C 0.110825 7 C -0.201800 8 C 0.092441 12 O -0.166501 15 O -0.459614 Electronic spatial extent (au): = 1569.4577 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2780 Y= -3.6384 Z= 0.0000 Tot= 3.6490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6356 YY= -61.0548 ZZ= -61.0483 XY= 7.3379 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2773 YY= -3.1419 ZZ= -3.1354 XY= 7.3379 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3213 YYY= -82.4797 ZZZ= 0.0000 XYY= -14.0508 XXY= 6.0514 XXZ= 0.0000 XZZ= 5.8726 YZZ= 2.8516 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -675.8516 YYYY= -1198.9424 ZZZZ= -73.8248 XXXY= -127.7857 XXXZ= 0.0000 YYYX= -78.6922 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -314.7776 XXZZ= -139.2694 YYZZ= -228.2348 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -49.4703 N-N= 4.864168175922D+02 E-N=-2.046915203919D+03 KE= 4.584365941900D+02 Symmetry A' KE= 4.416085766451D+02 Symmetry A" KE= 1.682801754498D+01 B after Tr= -0.020737 -0.000000 -0.010518 Rot= 1.000000 -0.000000 0.000548 -0.000000 Ang= 0.06 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=1.51539218 B2=1.50138729 B3=1.39509659 B4=1.39174777 B5=1.39201908 B6=1.39268868 B7=1.39931631 B8=1.0813583 B9=1.08338775 B10=1.08554209 B11=1.3688694 B12=0.96386629 B13=1.08159591 B14=1.21525753 B15=1.08771566 B16=1.0930542 B17=1.0930542 A1=119.0189653 A2=121.83411051 A3=120.12062271 A4=120.09766548 A5=119.67744805 A6=119.70599843 A7=118.72029365 A8=120.05585566 A9=120.02017966 A10=122.74355154 A11=109.83212518 A12=118.1082551 A13=120.49203376 A14=108.70953482 A15=110.92397304 A16=110.92397304 D1=0. 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=-59.62396049 D15=59.62396049 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 conformer 3\\0,1\C,-0.0642018559,0.,0.0128740861\C,0.0049171869,0.,1.5 266891403\C,1.3496724208,0.,2.194369578\C,2.535852797,0.,1.4600191178\ C,3.7633424895,0.,2.1159390062\C,3.8114244251,0.,3.5071274351\C,2.6259 593049,0.,4.2380543898\C,1.3998543887,0.,3.5927857939\H,0.4707739357,0 .,4.1460897609\H,2.6694212872,0.,5.320570009\H,4.7695387319,0.,4.01743 97033\O,4.8884373015,0.,1.3362178401\H,5.6736740276,0.,1.895182514\H,2 .5360407158,0.,0.378423226\O,-1.0130540797,0.,2.1904551895\H,-1.109281 1722,0.,-0.2886795228\H,0.4337343918,0.8808190494,-0.400628981\H,0.433 7343918,-0.8808190494,-0.400628981\\Version=ES64L-G16RevC.01\State=1-A '\HF=-460.2607409\RMSD=7.358e-09\RMSF=4.540e-05\Dipole=1.4356343,0.,0. 0000987\Quadrupole=-1.4672836,-2.3310986,3.7983822,0.,5.923786,0.\PG=C S [SG(C8H6O2),X(H2)]\\@ The archive entry for this job was punched. WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 30 minutes 11.4 seconds. Elapsed time: 0 days 0 hours 1 minutes 55.4 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu May 14 20:04:32 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-1704971/385037/Gau-147784.chk" ---------------------------------------- C8H8O2 3-hydroxyacetophenone conformer 3 ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0642018559,0.,0.0128740861 C,0,0.0049171869,0.,1.5266891403 C,0,1.3496724208,0.,2.194369578 C,0,2.535852797,0.,1.4600191178 C,0,3.7633424895,0.,2.1159390062 C,0,3.8114244251,0.,3.5071274351 C,0,2.6259593049,0.,4.2380543898 C,0,1.3998543887,0.,3.5927857939 H,0,0.4707739357,0.,4.1460897609 H,0,2.6694212872,0.,5.320570009 H,0,4.7695387319,0.,4.0174397033 O,0,4.8884373015,0.,1.3362178401 H,0,5.6736740276,0.,1.895182514 H,0,2.5360407158,0.,0.378423226 O,0,-1.0130540797,0.,2.1904551895 H,0,-1.1092811722,0.,-0.2886795228 H,0,0.4337343918,0.8808190494,-0.400628981 H,0,0.4337343918,-0.8808190494,-0.400628981 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5154 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0877 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0931 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0931 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5014 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.2153 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3951 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3993 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3917 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0816 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.392 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.3689 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3927 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0855 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3855 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0834 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(12,13) 0.9639 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 108.7095 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 110.924 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.924 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 109.4395 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 109.4395 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 107.3815 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.019 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 120.492 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 120.489 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.8341 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.4599 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.706 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.1206 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 121.7711 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 118.1083 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.0977 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 117.1588 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 122.7436 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.6774 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.0202 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.3024 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.5864 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 119.3578 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 120.0559 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 119.8119 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.7203 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 121.4678 calculate D2E/DX2 analytically ! ! A28 A(5,12,13) 109.8321 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) -59.624 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,15) 120.376 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 59.624 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,15) -120.376 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(15,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(15,2,3,8) 0.0 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 -0.064202 0.000000 0.012874 2 6 0 0.004917 0.000000 1.526689 3 6 0 1.349672 0.000000 2.194370 4 6 0 2.535853 -0.000000 1.460019 5 6 0 3.763342 -0.000000 2.115939 6 6 0 3.811424 -0.000000 3.507127 7 6 0 2.625959 0.000000 4.238054 8 6 0 1.399854 0.000000 3.592786 9 1 0 0.470774 0.000000 4.146090 10 1 0 2.669421 0.000000 5.320570 11 1 0 4.769539 -0.000000 4.017440 12 8 0 4.888437 -0.000000 1.336218 13 1 0 5.673674 -0.000000 1.895183 14 1 0 2.536041 -0.000000 0.378423 15 8 0 -1.013054 0.000000 2.190455 16 1 0 -1.109281 0.000000 -0.288680 17 1 0 0.433734 0.880819 -0.400629 18 1 0 0.433734 -0.880819 -0.400629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515392 0.000000 3 C 2.599608 1.501387 0.000000 4 C 2.975653 2.531814 1.395097 0.000000 5 C 4.367262 3.804336 2.414944 1.391748 0.000000 6 C 5.218265 4.290878 2.789903 2.411998 1.392019 7 C 5.008904 3.771122 2.409472 2.779496 2.407699 8 C 3.867716 2.492911 1.399316 2.416441 2.786961 9 H 4.167694 2.660504 2.140485 3.388145 3.868142 10 H 5.970287 4.636067 3.393356 3.862861 3.386196 11 H 6.277069 5.376380 3.875445 3.395549 2.151310 12 O 5.126390 4.887233 3.641330 2.355840 1.368869 13 H 6.038734 5.680721 4.334340 3.167852 1.923044 14 H 2.625812 2.779407 2.169131 1.081596 2.127259 15 O 2.375327 1.215258 2.362730 3.623296 4.776978 16 H 1.087716 2.130024 3.494565 4.042889 5.433659 17 H 1.093054 2.162009 2.889429 2.942236 4.265589 18 H 1.093054 2.162009 2.889429 2.942236 4.265589 6 7 8 9 10 6 C 0.000000 7 C 1.392689 0.000000 8 C 2.413091 1.385534 0.000000 9 H 3.401208 2.157147 1.081358 0.000000 10 H 2.143069 1.083388 2.144071 2.492680 0.000000 11 H 1.085542 2.154902 3.396337 4.300689 2.471567 12 O 2.423387 3.679601 4.154794 5.235564 4.560602 13 H 2.462994 3.844166 4.598629 5.668929 4.556184 14 H 3.378667 3.860678 3.409259 4.296584 4.943946 15 O 5.000922 4.175534 2.790817 2.454843 4.833037 16 H 6.214619 5.868845 4.621854 4.707839 6.763303 17 H 5.239770 5.205677 4.201975 4.631400 6.205341 18 H 5.239770 5.205677 4.201975 4.631400 6.205341 11 12 13 14 15 11 H 0.000000 12 O 2.683857 0.000000 13 H 2.306824 0.963866 0.000000 14 H 4.269772 2.539909 3.485011 0.000000 15 O 6.064343 5.962996 6.693244 3.984913 0.000000 16 H 7.287193 6.213929 7.125850 3.705860 2.481002 17 H 6.252549 4.861775 5.788226 2.408829 3.095603 18 H 6.252549 4.861775 5.788226 2.408829 3.095603 16 17 18 16 H 0.000000 17 H 1.780245 0.000000 18 H 1.780245 1.761638 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 2.282782 1.832457 -0.000000 2 6 0 0.768097 1.878760 -0.000000 3 6 0 -0.000000 0.588725 -0.000000 4 6 0 0.641936 -0.649909 -0.000000 5 6 0 -0.105509 -1.823913 0.000000 6 6 0 -1.496322 -1.765968 0.000000 7 6 0 -2.134899 -0.528308 0.000000 8 6 0 -1.398179 0.645126 0.000000 9 1 0 -1.879163 1.613626 0.000000 10 1 0 -3.217582 -0.489250 0.000000 11 1 0 -2.078079 -2.682461 0.000000 12 8 0 0.586315 -3.005092 0.000000 13 1 0 -0.030795 -3.745506 0.000000 14 1 0 1.720380 -0.732420 -0.000000 15 8 0 0.183738 2.944299 -0.000000 16 1 0 2.663005 2.851552 -0.000000 17 1 0 2.657186 1.304492 0.880819 18 1 0 2.657186 1.304492 -0.880819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5471494 0.9531536 0.6965943 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 486.4168175922 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= 2.06D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385037/Gau-147784.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) = -460.260740948 A.U. after 1 cycles NFock= 1 Conv=0.50D-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 0.18351427D+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= 1.68D+02 8.43D+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= 4.47D+01 1.00D+00. 54 vectors produced by pass 2 Test12= 1.88D-14 1.85D-09 XBig12= 6.04D-01 1.04D-01. 54 vectors produced by pass 3 Test12= 1.88D-14 1.85D-09 XBig12= 2.86D-03 5.97D-03. 54 vectors produced by pass 4 Test12= 1.88D-14 1.85D-09 XBig12= 7.05D-06 2.51D-04. 50 vectors produced by pass 5 Test12= 1.88D-14 1.85D-09 XBig12= 9.92D-09 1.05D-05. 18 vectors produced by pass 6 Test12= 1.88D-14 1.85D-09 XBig12= 9.72D-12 3.57D-07. 3 vectors produced by pass 7 Test12= 1.88D-14 1.85D-09 XBig12= 1.10D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 341 with 54 vectors. Isotropic polarizability for W= 0.000000 101.90 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 -- -19.17152 -19.11440 -10.26642 -10.25230 -10.19503 Alpha occ. eigenvalues -- -10.19334 -10.19086 -10.18936 -10.18008 -10.17642 Alpha occ. eigenvalues -- -1.08124 -1.04880 -0.87438 -0.78631 -0.76068 Alpha occ. eigenvalues -- -0.74170 -0.65594 -0.62370 -0.59124 -0.52519 Alpha occ. eigenvalues -- -0.51520 -0.48888 -0.47254 -0.45381 -0.45301 Alpha occ. eigenvalues -- -0.43346 -0.42861 -0.40703 -0.40174 -0.37999 Alpha occ. eigenvalues -- -0.37787 -0.36492 -0.34844 -0.27599 -0.26065 Alpha occ. eigenvalues -- -0.24523 Alpha virt. eigenvalues -- -0.07003 -0.01954 -0.01345 0.00623 0.01297 Alpha virt. eigenvalues -- 0.02377 0.03507 0.04280 0.04697 0.04789 Alpha virt. eigenvalues -- 0.06090 0.06427 0.07184 0.08080 0.08761 Alpha virt. eigenvalues -- 0.09731 0.09907 0.10935 0.11146 0.12997 Alpha virt. eigenvalues -- 0.13373 0.13396 0.14053 0.14699 0.14937 Alpha virt. eigenvalues -- 0.15765 0.16466 0.17196 0.17271 0.17788 Alpha virt. eigenvalues -- 0.18330 0.19611 0.19966 0.20681 0.20719 Alpha virt. eigenvalues -- 0.21311 0.22092 0.23104 0.23365 0.23622 Alpha virt. eigenvalues -- 0.24405 0.25099 0.25497 0.26391 0.26996 Alpha virt. eigenvalues -- 0.27958 0.28948 0.29486 0.29682 0.30144 Alpha virt. eigenvalues -- 0.31212 0.31871 0.33288 0.34726 0.35877 Alpha virt. eigenvalues -- 0.37713 0.37969 0.41083 0.41552 0.42219 Alpha virt. eigenvalues -- 0.44183 0.47793 0.47867 0.48070 0.50770 Alpha virt. eigenvalues -- 0.51655 0.51746 0.52427 0.52901 0.53058 Alpha virt. eigenvalues -- 0.54633 0.55027 0.55437 0.56370 0.59493 Alpha virt. eigenvalues -- 0.59844 0.60727 0.61568 0.61624 0.62254 Alpha virt. eigenvalues -- 0.64171 0.64239 0.65315 0.67110 0.68049 Alpha virt. eigenvalues -- 0.68728 0.69627 0.70694 0.72693 0.73073 Alpha virt. eigenvalues -- 0.74046 0.75009 0.77288 0.77741 0.78616 Alpha virt. eigenvalues -- 0.79834 0.80655 0.81230 0.81934 0.83835 Alpha virt. eigenvalues -- 0.84610 0.86679 0.87088 0.88613 0.89850 Alpha virt. eigenvalues -- 0.96816 0.98114 0.99373 1.00272 1.03612 Alpha virt. eigenvalues -- 1.05825 1.06927 1.06976 1.08160 1.10196 Alpha virt. eigenvalues -- 1.11352 1.12846 1.13644 1.15294 1.15542 Alpha virt. eigenvalues -- 1.16291 1.17275 1.17889 1.20815 1.22325 Alpha virt. eigenvalues -- 1.23836 1.27781 1.29386 1.30637 1.31030 Alpha virt. eigenvalues -- 1.32312 1.32455 1.33736 1.35693 1.35922 Alpha virt. eigenvalues -- 1.36994 1.40377 1.44514 1.48258 1.50657 Alpha virt. eigenvalues -- 1.51064 1.54544 1.57815 1.61135 1.63488 Alpha virt. eigenvalues -- 1.63796 1.64777 1.67962 1.68874 1.70183 Alpha virt. eigenvalues -- 1.72003 1.76701 1.79094 1.80243 1.81261 Alpha virt. eigenvalues -- 1.82232 1.88036 1.92272 1.93075 1.97098 Alpha virt. eigenvalues -- 1.98033 1.99672 2.03033 2.08427 2.11844 Alpha virt. eigenvalues -- 2.17710 2.19313 2.24125 2.24498 2.27287 Alpha virt. eigenvalues -- 2.33709 2.35016 2.37689 2.38245 2.40585 Alpha virt. eigenvalues -- 2.49799 2.54253 2.59606 2.61646 2.61951 Alpha virt. eigenvalues -- 2.63931 2.64558 2.64949 2.68634 2.72110 Alpha virt. eigenvalues -- 2.74216 2.75693 2.77402 2.80018 2.83042 Alpha virt. eigenvalues -- 2.83280 2.84613 2.84797 2.87375 2.93390 Alpha virt. eigenvalues -- 2.97733 3.01579 3.05703 3.05760 3.09601 Alpha virt. eigenvalues -- 3.10079 3.11255 3.13215 3.17421 3.19785 Alpha virt. eigenvalues -- 3.20859 3.25957 3.27717 3.29201 3.29588 Alpha virt. eigenvalues -- 3.31922 3.33297 3.35955 3.37665 3.38372 Alpha virt. eigenvalues -- 3.41899 3.43929 3.44306 3.46702 3.48007 Alpha virt. eigenvalues -- 3.49240 3.53795 3.55189 3.56123 3.56262 Alpha virt. eigenvalues -- 3.57800 3.59630 3.61083 3.63295 3.64627 Alpha virt. eigenvalues -- 3.67566 3.68710 3.69222 3.73969 3.77522 Alpha virt. eigenvalues -- 3.77996 3.78899 3.86550 3.88220 3.91451 Alpha virt. eigenvalues -- 3.93252 3.96271 3.98861 4.03805 4.09837 Alpha virt. eigenvalues -- 4.12435 4.17078 4.19408 4.29958 4.36391 Alpha virt. eigenvalues -- 4.46448 4.57034 4.65658 4.79214 4.90245 Alpha virt. eigenvalues -- 4.99660 5.07969 5.27344 5.39890 5.55624 Alpha virt. eigenvalues -- 5.95900 6.05629 6.81588 6.82374 6.87604 Alpha virt. eigenvalues -- 6.93333 7.01884 7.05282 7.25068 7.27641 Alpha virt. eigenvalues -- 7.29969 7.33062 23.66670 23.93533 23.99926 Alpha virt. eigenvalues -- 24.02363 24.08718 24.12737 24.17883 24.19841 Alpha virt. eigenvalues -- 49.97931 50.05113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.577507 -0.145783 0.042812 -0.064643 0.046537 -0.010762 2 C -0.145783 6.102267 -1.119027 0.827236 -0.062097 0.088010 3 C 0.042812 -1.119027 7.096780 -0.736527 0.179379 -0.527155 4 C -0.064643 0.827236 -0.736527 7.577530 -0.159859 0.218595 5 C 0.046537 -0.062097 0.179379 -0.159859 5.808767 -0.211739 6 C -0.010762 0.088010 -0.527155 0.218595 -0.211739 6.004755 7 C 0.005164 -0.035884 0.066455 -0.368531 0.383925 -0.001195 8 C -0.133382 -0.248745 0.311739 -0.735543 -0.123069 0.074465 9 H 0.004427 0.000032 -0.081734 0.017585 -0.013213 0.037908 10 H -0.000046 0.000656 0.020279 -0.006279 0.018452 -0.053333 11 H 0.000214 0.001935 0.006832 -0.035101 -0.139270 0.480547 12 O 0.001682 0.004545 -0.025811 -0.047909 0.197096 -0.077578 13 H -0.000238 0.002307 0.016625 -0.012140 0.075867 -0.068907 14 H -0.023676 0.036190 -0.137043 0.374286 0.049798 0.024157 15 O -0.015580 0.286694 -0.076130 -0.154796 0.014953 -0.014646 16 H 0.435632 -0.045596 -0.004956 -0.005384 -0.000825 -0.000432 17 H 0.387814 -0.023043 -0.014205 -0.001632 0.010045 0.000562 18 H 0.387814 -0.023043 -0.014205 -0.001632 0.010045 0.000562 7 8 9 10 11 12 1 C 0.005164 -0.133382 0.004427 -0.000046 0.000214 0.001682 2 C -0.035884 -0.248745 0.000032 0.000656 0.001935 0.004545 3 C 0.066455 0.311739 -0.081734 0.020279 0.006832 -0.025811 4 C -0.368531 -0.735543 0.017585 -0.006279 -0.035101 -0.047909 5 C 0.383925 -0.123069 -0.013213 0.018452 -0.139270 0.197096 6 C -0.001195 0.074465 0.037908 -0.053333 0.480547 -0.077578 7 C 5.657817 0.194832 -0.088298 0.428417 -0.007454 0.019281 8 C 0.194832 6.177851 0.464929 -0.071495 0.026436 -0.005813 9 H -0.088298 0.464929 0.532252 -0.005366 -0.000362 0.000190 10 H 0.428417 -0.071495 -0.005366 0.584508 -0.006105 -0.000387 11 H -0.007454 0.026436 -0.000362 -0.006105 0.596525 -0.009999 12 O 0.019281 -0.005813 0.000190 -0.000387 -0.009999 8.146244 13 H -0.010718 -0.003639 -0.000012 -0.000097 0.011499 0.233073 14 H -0.003311 0.013349 -0.000369 0.000113 -0.000354 0.002392 15 O 0.050157 0.079433 0.007047 0.000186 0.000019 -0.000014 16 H 0.001701 -0.000458 -0.000019 -0.000001 -0.000000 0.000004 17 H -0.000027 0.005828 0.000007 -0.000000 -0.000000 0.000047 18 H -0.000027 0.005828 0.000007 -0.000000 -0.000000 0.000047 13 14 15 16 17 18 1 C -0.000238 -0.023676 -0.015580 0.435632 0.387814 0.387814 2 C 0.002307 0.036190 0.286694 -0.045596 -0.023043 -0.023043 3 C 0.016625 -0.137043 -0.076130 -0.004956 -0.014205 -0.014205 4 C -0.012140 0.374286 -0.154796 -0.005384 -0.001632 -0.001632 5 C 0.075867 0.049798 0.014953 -0.000825 0.010045 0.010045 6 C -0.068907 0.024157 -0.014646 -0.000432 0.000562 0.000562 7 C -0.010718 -0.003311 0.050157 0.001701 -0.000027 -0.000027 8 C -0.003639 0.013349 0.079433 -0.000458 0.005828 0.005828 9 H -0.000012 -0.000369 0.007047 -0.000019 0.000007 0.000007 10 H -0.000097 0.000113 0.000186 -0.000001 -0.000000 -0.000000 11 H 0.011499 -0.000354 0.000019 -0.000000 -0.000000 -0.000000 12 O 0.233073 0.002392 -0.000014 0.000004 0.000047 0.000047 13 H 0.486085 -0.000304 0.000008 -0.000000 0.000001 0.000001 14 H -0.000304 0.559978 0.000303 0.000072 -0.001131 -0.001131 15 O 0.000008 0.000303 8.273059 0.004083 0.002420 0.002420 16 H -0.000000 0.000072 0.004083 0.508480 -0.021625 -0.021625 17 H 0.000001 -0.001131 0.002420 -0.021625 0.546928 -0.033652 18 H 0.000001 -0.001131 0.002420 -0.021625 -0.033652 0.546928 Mulliken charges: 1 1 C -0.495493 2 C 0.353346 3 C 0.995890 4 C -0.685257 5 C -0.084793 6 C 0.036187 7 C -0.292300 8 C -0.032547 9 H 0.124988 10 H 0.090500 11 H 0.074638 12 O -0.437092 13 H 0.270590 14 H 0.106682 15 O -0.459615 16 H 0.150948 17 H 0.141663 18 H 0.141663 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061218 2 C 0.353346 3 C 0.995890 4 C -0.578575 5 C -0.084793 6 C 0.110825 7 C -0.201800 8 C 0.092441 12 O -0.166501 15 O -0.459615 APT charges: 1 1 C -0.119137 2 C 0.999354 3 C -0.189310 4 C -0.109010 5 C 0.521953 6 C -0.111932 7 C 0.029711 8 C -0.123090 9 H 0.084220 10 H 0.033121 11 H 0.031978 12 O -0.700967 13 H 0.282608 14 H 0.067982 15 O -0.752406 16 H 0.018972 17 H 0.017977 18 H 0.017977 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064212 2 C 0.999354 3 C -0.189310 4 C -0.041028 5 C 0.521953 6 C -0.079954 7 C 0.062832 8 C -0.038870 12 O -0.418359 15 O -0.752406 Electronic spatial extent (au): = 1569.4577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2780 Y= -3.6384 Z= -0.0000 Tot= 3.6490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6356 YY= -61.0548 ZZ= -61.0483 XY= 7.3379 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2773 YY= -3.1419 ZZ= -3.1354 XY= 7.3379 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3213 YYY= -82.4797 ZZZ= -0.0000 XYY= -14.0508 XXY= 6.0513 XXZ= -0.0000 XZZ= 5.8726 YZZ= 2.8516 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -675.8518 YYYY= -1198.9426 ZZZZ= -73.8248 XXXY= -127.7857 XXXZ= -0.0000 YYYX= -78.6922 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -314.7776 XXZZ= -139.2694 YYZZ= -228.2348 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -49.4703 N-N= 4.864168175922D+02 E-N=-2.046915201004D+03 KE= 4.584365945593D+02 Symmetry A' KE= 4.416085765679D+02 Symmetry A" KE= 1.682801799139D+01 Exact polarizability: 114.460 8.772 132.076 0.000 0.000 59.177 Approx polarizability: 179.512 -0.942 209.286 -0.000 0.000 93.031 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 --- -5.2877 -2.8644 -1.5153 -0.0008 -0.0007 -0.0005 Low frequencies --- 47.6651 145.6320 154.6743 Diagonal vibrational polarizability: 7.5132127 16.6003328 101.9290112 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 -- 47.6644 145.6319 154.6743 Red. masses -- 4.7650 3.3169 1.1121 Frc consts -- 0.0064 0.0414 0.0157 IR Inten -- 5.4883 0.5981 0.3060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.32 -0.00 0.00 -0.11 -0.00 -0.00 -0.02 2 6 -0.00 0.00 0.04 0.00 -0.00 0.03 -0.00 0.00 0.02 3 6 -0.00 0.00 -0.01 0.00 -0.00 0.23 -0.00 0.00 0.05 4 6 -0.00 0.00 0.06 0.00 -0.00 0.25 -0.00 0.00 0.05 5 6 0.00 0.00 0.05 -0.00 -0.00 0.02 0.00 0.00 0.01 6 6 0.00 -0.00 -0.08 -0.00 0.00 -0.15 0.00 -0.00 -0.03 7 6 0.00 -0.00 -0.16 0.00 0.00 -0.05 -0.00 -0.00 -0.01 8 6 -0.00 0.00 -0.11 0.00 0.00 0.14 -0.00 -0.00 0.02 9 1 -0.00 -0.00 -0.16 0.00 0.00 0.14 -0.00 -0.00 0.02 10 1 0.00 -0.00 -0.26 0.00 0.00 -0.17 -0.00 -0.00 -0.04 11 1 0.00 -0.00 -0.11 -0.00 0.00 -0.37 0.00 -0.00 -0.06 12 8 0.00 0.00 0.15 -0.00 -0.00 -0.08 0.00 0.00 0.00 13 1 0.00 0.00 0.15 -0.00 -0.00 -0.25 0.00 0.00 -0.04 14 1 -0.00 0.00 0.15 0.00 -0.00 0.34 -0.00 0.00 0.06 15 8 0.00 0.00 0.34 -0.00 -0.00 -0.13 0.00 0.00 -0.05 16 1 0.00 -0.00 -0.38 -0.00 0.00 -0.49 0.00 -0.00 0.50 17 1 0.20 -0.01 -0.41 0.08 0.30 0.03 0.07 -0.49 -0.34 18 1 -0.20 0.01 -0.41 -0.08 -0.30 0.03 -0.07 0.49 -0.34 4 5 6 A' A" A" Frequencies -- 188.8402 232.9110 298.2213 Red. masses -- 4.4292 4.4947 1.0998 Frc consts -- 0.0931 0.1437 0.0576 IR Inten -- 6.1438 0.1645 104.1755 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.31 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 2 6 0.02 0.02 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 3 6 0.15 -0.07 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 4 6 0.09 -0.11 0.00 -0.00 0.00 -0.23 0.00 -0.00 0.03 5 6 -0.02 -0.06 0.00 -0.00 0.00 -0.13 0.00 0.00 0.00 6 6 -0.02 0.04 -0.00 -0.00 -0.00 -0.27 0.00 0.00 -0.02 7 6 0.06 0.08 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 8 6 0.15 0.01 0.00 -0.00 -0.00 0.28 0.00 0.00 -0.00 9 1 0.23 0.04 0.00 -0.00 -0.00 0.58 0.00 0.00 -0.00 10 1 0.07 0.16 -0.00 -0.00 -0.00 0.07 0.00 0.00 0.01 11 1 -0.07 0.08 -0.00 0.00 -0.00 -0.41 0.00 0.00 -0.08 12 8 -0.19 -0.16 0.00 0.00 0.00 0.26 -0.00 -0.00 -0.07 13 1 -0.30 -0.06 -0.00 0.00 0.00 0.31 -0.00 0.00 0.99 14 1 0.09 -0.17 0.00 -0.00 0.00 -0.32 0.00 -0.00 0.07 15 8 -0.17 -0.08 -0.00 0.00 0.00 -0.02 -0.00 0.00 -0.00 16 1 -0.18 0.38 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 17 1 0.12 0.38 -0.00 -0.01 0.02 0.03 0.00 -0.01 -0.00 18 1 0.12 0.38 0.00 0.01 -0.02 0.03 -0.00 0.01 -0.00 7 8 9 A' A' A" Frequencies -- 363.7694 384.0257 433.0682 Red. masses -- 4.8965 4.9941 3.1516 Frc consts -- 0.3818 0.4339 0.3483 IR Inten -- 0.6594 3.8540 0.1927 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.25 -0.00 -0.13 -0.11 0.00 -0.00 -0.00 0.01 2 6 0.10 0.09 -0.00 -0.09 0.18 0.00 -0.00 -0.00 -0.15 3 6 -0.07 0.04 -0.00 -0.01 0.07 0.00 -0.00 0.00 -0.20 4 6 -0.13 -0.02 0.00 0.11 0.04 -0.00 0.00 0.00 0.19 5 6 -0.08 -0.08 0.00 0.14 -0.01 -0.00 0.00 0.00 -0.04 6 6 -0.08 -0.18 -0.00 0.15 -0.01 0.00 0.00 0.00 -0.18 7 6 -0.07 -0.17 0.00 0.08 -0.09 -0.00 0.00 0.00 0.23 8 6 -0.11 -0.11 0.00 0.01 -0.04 -0.00 -0.00 0.00 -0.05 9 1 -0.23 -0.17 0.00 -0.07 -0.07 -0.00 -0.00 0.00 -0.02 10 1 -0.07 -0.18 0.00 0.07 -0.17 -0.00 0.00 -0.00 0.56 11 1 -0.06 -0.20 -0.00 0.21 -0.05 0.00 0.00 0.00 -0.32 12 8 -0.01 -0.05 0.00 -0.21 -0.22 -0.00 -0.00 -0.00 0.02 13 1 0.03 -0.08 -0.00 -0.51 0.02 0.00 -0.00 0.00 -0.17 14 1 -0.12 -0.02 0.00 0.12 0.13 -0.00 0.00 0.00 0.51 15 8 0.24 0.17 0.00 0.04 0.25 -0.00 0.00 -0.00 0.06 16 1 -0.10 0.34 0.00 0.16 -0.22 -0.00 -0.00 -0.00 0.15 17 1 0.26 0.34 0.00 -0.27 -0.22 -0.00 -0.17 -0.04 0.06 18 1 0.26 0.34 -0.00 -0.27 -0.22 0.00 0.17 0.04 0.06 10 11 12 A' A" A' Frequencies -- 484.8413 507.5934 538.1295 Red. masses -- 3.7228 3.2912 6.4667 Frc consts -- 0.5156 0.4996 1.1033 IR Inten -- 4.1278 6.0210 3.2580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.00 -0.00 -0.00 0.00 0.06 -0.04 0.00 2 6 -0.03 0.17 0.00 -0.00 0.00 -0.24 0.04 0.09 -0.00 3 6 0.12 -0.00 -0.00 0.00 -0.00 -0.10 0.18 -0.02 -0.00 4 6 -0.08 -0.14 0.00 -0.00 -0.00 0.02 0.15 0.03 0.00 5 6 -0.13 -0.14 -0.00 -0.00 -0.00 0.28 -0.11 0.22 0.00 6 6 -0.15 -0.07 -0.00 -0.00 -0.00 0.02 -0.10 -0.14 -0.00 7 6 0.06 0.07 0.00 0.00 0.00 -0.13 -0.05 -0.19 -0.00 8 6 0.15 0.01 -0.00 0.00 0.00 0.18 0.16 -0.30 0.00 9 1 0.19 0.03 -0.00 0.00 0.00 0.28 0.13 -0.31 0.00 10 1 0.07 0.24 0.00 0.00 0.00 -0.44 -0.04 0.01 -0.00 11 1 -0.31 0.03 0.00 -0.00 0.00 -0.31 0.12 -0.28 -0.00 12 8 0.15 -0.02 0.00 0.00 -0.00 -0.08 -0.18 0.31 -0.00 13 1 0.37 -0.21 0.00 0.00 -0.00 -0.08 -0.16 0.31 -0.00 14 1 -0.09 -0.35 0.00 -0.00 -0.00 -0.31 0.13 -0.25 -0.00 15 8 -0.04 0.17 -0.00 0.00 0.00 0.08 -0.08 0.02 0.00 16 1 0.23 -0.15 -0.00 0.00 -0.00 0.24 0.29 -0.13 -0.00 17 1 -0.25 -0.17 -0.01 -0.34 -0.04 0.12 -0.05 -0.14 -0.01 18 1 -0.25 -0.17 0.01 0.34 0.04 0.12 -0.05 -0.14 0.01 13 14 15 A' A" A" Frequencies -- 610.3199 636.1802 693.7950 Red. masses -- 4.4147 2.8631 2.1305 Frc consts -- 0.9689 0.6827 0.6042 IR Inten -- 25.1723 0.0691 21.7956 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.05 0.00 -0.00 0.00 0.04 0.00 -0.00 -0.02 2 6 0.12 0.14 0.00 -0.00 -0.00 0.22 -0.00 0.00 -0.06 3 6 -0.03 0.15 -0.00 -0.00 -0.00 -0.18 0.00 0.00 0.20 4 6 -0.15 0.09 -0.00 0.00 -0.00 -0.05 -0.00 0.00 -0.09 5 6 -0.01 -0.04 0.00 0.00 0.00 0.26 -0.00 -0.00 0.08 6 6 0.02 -0.08 -0.00 -0.00 0.00 -0.08 0.00 -0.00 -0.07 7 6 0.09 -0.04 0.00 -0.00 0.00 0.07 0.00 -0.00 0.15 8 6 -0.06 0.07 0.00 -0.00 -0.00 -0.04 0.00 0.00 -0.12 9 1 -0.24 -0.02 0.00 0.00 0.00 0.12 -0.00 -0.00 -0.59 10 1 0.08 -0.09 0.00 -0.00 0.00 0.08 0.00 0.00 -0.08 11 1 -0.02 -0.06 -0.00 0.00 0.00 -0.48 -0.00 -0.00 -0.49 12 8 -0.01 -0.07 -0.00 0.00 0.00 -0.04 -0.00 0.00 0.01 13 1 -0.07 -0.03 -0.00 0.00 0.00 -0.09 -0.00 0.00 0.01 14 1 -0.14 0.13 -0.00 0.00 -0.00 -0.22 -0.00 0.00 -0.48 15 8 -0.25 -0.06 -0.00 0.00 0.00 -0.06 -0.00 0.00 0.02 16 1 0.67 -0.18 -0.00 -0.00 0.00 -0.26 0.00 -0.00 0.08 17 1 0.14 -0.18 -0.01 0.45 0.03 -0.15 -0.17 -0.01 0.05 18 1 0.14 -0.18 0.01 -0.45 -0.03 -0.15 0.17 0.01 0.05 16 17 18 A' A" A" Frequencies -- 715.5732 797.7635 892.5219 Red. masses -- 6.0173 1.4775 1.5094 Frc consts -- 1.8153 0.5540 0.7084 IR Inten -- 4.5010 38.1854 15.2525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.02 2 6 -0.00 -0.12 0.00 -0.00 0.00 -0.02 -0.00 0.00 0.00 3 6 0.00 0.14 -0.00 0.00 0.00 0.08 -0.00 0.00 0.05 4 6 -0.23 0.09 0.00 0.00 0.00 -0.01 0.00 0.00 -0.18 5 6 -0.07 0.00 0.00 -0.00 -0.00 0.11 -0.00 -0.00 0.10 6 6 0.05 -0.20 0.00 -0.00 -0.00 -0.12 -0.00 -0.00 -0.02 7 6 0.44 -0.06 -0.00 -0.00 0.00 -0.06 0.00 0.00 0.02 8 6 0.12 0.11 0.00 0.00 -0.00 -0.08 0.00 -0.00 0.00 9 1 -0.15 -0.03 0.00 0.00 -0.00 0.39 0.00 -0.00 -0.03 10 1 0.45 -0.00 0.00 -0.00 0.00 0.65 0.00 0.00 -0.06 11 1 -0.09 -0.11 0.00 -0.00 0.00 0.56 -0.00 0.00 0.06 12 8 -0.12 0.11 -0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.02 13 1 -0.13 0.13 -0.00 0.00 -0.00 0.02 0.00 -0.00 -0.03 14 1 -0.23 0.05 0.00 0.00 -0.00 -0.22 0.00 0.00 0.96 15 8 0.08 -0.09 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 1 -0.43 0.09 0.00 0.00 -0.00 0.04 -0.00 -0.00 0.06 17 1 -0.09 0.08 0.01 -0.08 -0.00 0.02 -0.09 0.00 0.02 18 1 -0.09 0.08 -0.01 0.08 0.00 0.02 0.09 -0.00 0.02 19 20 21 A" A' A' Frequencies -- 905.2879 917.2249 959.1311 Red. masses -- 1.3737 5.5613 2.0437 Frc consts -- 0.6633 2.7566 1.1077 IR Inten -- 0.6212 39.0013 32.1110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 -0.14 -0.01 0.00 -0.11 0.14 0.00 2 6 0.00 -0.00 -0.00 0.12 -0.03 -0.00 0.17 0.03 -0.00 3 6 0.00 0.00 -0.05 0.12 0.26 0.00 0.03 -0.01 0.00 4 6 -0.00 0.00 0.02 0.03 0.29 -0.00 -0.03 -0.04 -0.00 5 6 0.00 0.00 0.04 0.01 0.08 0.00 0.00 -0.01 0.00 6 6 0.00 -0.00 -0.13 -0.20 -0.10 0.00 0.06 0.02 0.00 7 6 -0.00 -0.00 0.05 -0.16 0.02 -0.00 -0.05 -0.02 -0.00 8 6 -0.00 0.00 0.10 0.12 -0.10 -0.00 -0.07 0.04 -0.00 9 1 -0.00 0.00 -0.61 0.01 -0.16 0.00 -0.08 0.04 0.00 10 1 -0.00 -0.00 -0.30 -0.15 0.48 0.00 -0.06 -0.21 0.00 11 1 0.00 -0.00 0.69 -0.13 -0.15 -0.00 0.14 -0.03 -0.00 12 8 0.00 -0.00 -0.01 0.10 -0.22 0.00 -0.01 0.02 -0.00 13 1 -0.00 0.00 0.01 -0.09 -0.07 -0.00 0.00 0.02 -0.00 14 1 -0.00 0.00 -0.09 0.05 0.43 0.00 -0.04 -0.16 0.00 15 8 0.00 -0.00 0.00 0.03 -0.13 -0.00 0.04 -0.09 0.00 16 1 0.00 0.00 -0.05 -0.21 0.01 0.00 0.48 -0.09 -0.00 17 1 0.09 -0.00 -0.02 -0.16 -0.00 0.01 -0.49 -0.22 -0.05 18 1 -0.09 0.00 -0.02 -0.16 -0.00 -0.01 -0.49 -0.22 0.05 22 23 24 A" A' A" Frequencies -- 987.2260 1016.2529 1046.9870 Red. masses -- 1.3141 6.1645 1.9058 Frc consts -- 0.7546 3.7511 1.2308 IR Inten -- 0.4699 3.9914 0.7114 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.16 2 6 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.21 3 6 -0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.07 4 6 0.00 0.00 -0.02 0.41 -0.02 -0.00 -0.00 -0.00 0.02 5 6 -0.00 0.00 0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.00 0.04 -0.20 -0.31 0.00 0.00 -0.00 -0.00 7 6 0.00 0.00 -0.12 0.05 -0.00 0.00 -0.00 -0.00 -0.01 8 6 0.00 -0.00 0.10 -0.21 0.34 -0.00 -0.00 0.00 0.03 9 1 0.00 -0.00 -0.62 -0.28 0.32 0.00 -0.00 0.00 -0.14 10 1 0.00 0.00 0.72 0.04 -0.07 -0.00 -0.00 -0.00 0.03 11 1 -0.00 0.00 -0.25 -0.28 -0.28 0.00 0.00 -0.00 0.00 12 8 0.00 -0.00 0.00 -0.02 0.02 -0.00 -0.00 0.00 0.00 13 1 0.00 -0.00 -0.00 0.07 -0.05 0.00 0.00 -0.00 -0.00 14 1 0.00 0.00 0.04 0.42 -0.08 0.00 -0.00 -0.00 -0.11 15 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 16 1 -0.00 0.00 -0.03 0.03 -0.01 -0.00 0.00 -0.00 0.34 17 1 0.06 -0.00 -0.02 -0.02 -0.01 0.00 -0.60 0.06 0.15 18 1 -0.06 0.00 -0.02 -0.02 -0.01 -0.00 0.60 -0.06 0.15 25 26 27 A' A' A' Frequencies -- 1092.0999 1106.7580 1183.5312 Red. masses -- 1.8611 1.5552 1.2173 Frc consts -- 1.3078 1.1223 1.0046 IR Inten -- 3.3566 11.3819 33.1617 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.11 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 2 6 -0.09 -0.04 0.00 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 3 6 -0.12 -0.12 -0.00 -0.01 -0.05 0.00 0.02 -0.01 -0.00 4 6 0.02 0.06 0.00 -0.08 0.01 -0.00 0.01 0.00 0.00 5 6 0.03 0.00 0.00 0.04 0.00 -0.00 -0.03 -0.04 -0.00 6 6 -0.07 -0.02 -0.00 0.03 -0.12 0.00 0.06 -0.03 0.00 7 6 0.08 0.03 0.00 -0.10 0.01 -0.00 -0.00 0.08 -0.00 8 6 0.04 -0.07 0.00 0.07 0.09 -0.00 -0.03 -0.02 0.00 9 1 0.12 -0.03 -0.00 0.63 0.39 0.00 -0.35 -0.18 -0.00 10 1 0.10 0.32 0.00 -0.10 0.06 0.00 0.02 0.59 0.00 11 1 -0.27 0.11 0.00 0.43 -0.38 -0.00 0.48 -0.29 0.00 12 8 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.04 0.02 -0.00 13 1 -0.06 0.05 -0.00 -0.13 0.11 -0.00 0.29 -0.26 0.00 14 1 0.05 0.57 -0.00 -0.08 0.14 0.00 0.02 0.08 -0.00 15 8 0.04 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 16 1 0.53 -0.08 -0.00 0.02 -0.00 -0.00 0.02 -0.01 -0.00 17 1 -0.16 -0.15 -0.06 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 18 1 -0.16 -0.15 0.06 0.02 -0.00 0.00 -0.00 -0.00 0.00 28 29 30 A' A' A' Frequencies -- 1196.5465 1232.0245 1302.8002 Red. masses -- 1.3388 2.0409 4.8869 Frc consts -- 1.1293 1.8252 4.8869 IR Inten -- 127.3255 71.1586 243.6730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.00 -0.05 -0.07 -0.00 -0.02 -0.06 -0.00 2 6 0.06 0.03 0.00 0.17 0.11 0.00 0.21 0.14 0.00 3 6 0.02 -0.01 -0.00 -0.02 -0.08 -0.00 -0.16 -0.24 -0.00 4 6 0.03 0.05 0.00 -0.02 -0.07 0.00 0.02 0.04 0.00 5 6 -0.04 -0.09 0.00 0.11 -0.10 0.00 -0.21 0.28 0.00 6 6 0.02 0.02 0.00 -0.01 -0.04 0.00 -0.04 0.06 0.00 7 6 -0.01 -0.01 0.00 -0.02 0.03 -0.00 0.17 -0.00 0.00 8 6 0.01 -0.01 -0.00 -0.03 -0.01 -0.00 -0.06 -0.04 0.00 9 1 0.25 0.11 0.00 -0.18 -0.09 -0.00 0.26 0.11 -0.00 10 1 -0.03 -0.37 -0.00 -0.01 0.37 0.00 0.19 -0.04 0.00 11 1 -0.11 0.10 0.00 -0.24 0.10 0.00 0.46 -0.24 0.00 12 8 -0.07 0.04 0.00 0.01 0.07 0.00 0.07 -0.14 0.00 13 1 0.48 -0.41 0.00 -0.40 0.41 0.00 0.09 -0.15 0.00 14 1 0.06 0.56 -0.00 0.01 0.42 -0.00 0.01 -0.03 -0.00 15 8 -0.01 -0.00 -0.00 -0.04 0.01 -0.00 -0.03 0.01 -0.00 16 1 -0.11 0.01 0.00 -0.35 0.05 0.00 -0.39 0.08 0.00 17 1 0.00 0.04 0.03 -0.01 0.11 0.08 -0.11 0.11 0.13 18 1 0.00 0.04 -0.03 -0.01 0.11 -0.08 -0.11 0.11 -0.13 31 32 33 A' A' A' Frequencies -- 1336.3189 1351.5045 1388.7101 Red. masses -- 1.4647 4.3719 1.3254 Frc consts -- 1.5411 4.7050 1.5060 IR Inten -- 30.8784 4.2035 47.9250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.01 -0.00 0.00 -0.15 0.00 0.00 2 6 -0.04 -0.02 -0.00 -0.02 -0.01 -0.00 0.05 0.03 -0.00 3 6 0.13 -0.06 0.00 0.18 -0.12 0.00 -0.03 -0.01 0.00 4 6 -0.03 -0.03 -0.00 -0.00 0.23 0.00 0.00 -0.01 0.00 5 6 -0.08 0.02 0.00 -0.16 -0.07 0.00 0.01 0.02 0.00 6 6 -0.03 0.02 -0.00 0.20 -0.14 0.00 0.00 0.00 -0.00 7 6 -0.01 0.03 -0.00 0.01 0.21 -0.00 0.01 -0.02 -0.00 8 6 0.03 0.05 -0.00 -0.22 -0.13 -0.00 -0.01 -0.00 -0.00 9 1 -0.43 -0.18 0.00 0.34 0.15 0.00 0.07 0.04 0.00 10 1 -0.02 -0.46 -0.00 -0.00 -0.04 0.00 0.01 0.10 -0.00 11 1 0.26 -0.17 -0.00 -0.41 0.25 -0.00 -0.03 0.02 -0.00 12 8 0.05 -0.02 0.00 0.03 -0.01 0.00 -0.00 -0.00 0.00 13 1 -0.25 0.21 -0.00 -0.35 0.29 0.00 0.04 -0.04 0.00 14 1 0.00 0.53 0.00 -0.04 -0.34 0.00 -0.00 -0.05 0.00 15 8 0.00 0.02 0.00 0.00 0.03 0.00 -0.01 -0.01 0.00 16 1 0.13 -0.05 -0.00 0.04 -0.02 0.00 0.43 -0.21 -0.00 17 1 0.10 0.01 -0.04 0.05 0.01 -0.02 0.54 0.06 -0.25 18 1 0.10 0.01 0.04 0.05 0.01 0.02 0.54 0.06 0.25 34 35 36 A' A" A' Frequencies -- 1470.9204 1479.8046 1496.2934 Red. masses -- 1.0576 1.0469 2.7319 Frc consts -- 1.3482 1.3507 3.6036 IR Inten -- 13.5126 10.7861 6.2773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.00 0.00 0.00 -0.06 0.01 -0.01 0.00 2 6 -0.02 0.01 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 0.00 3 6 -0.00 0.01 0.00 0.00 -0.00 0.00 0.12 -0.17 -0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.12 0.03 -0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.09 0.20 0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.08 -0.08 0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.08 -0.08 0.00 8 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.04 0.12 0.00 9 1 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.37 -0.07 -0.00 10 1 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.09 0.26 0.00 11 1 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.51 0.30 -0.00 12 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.04 0.00 13 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.36 -0.35 -0.00 14 1 -0.00 -0.03 -0.00 -0.00 0.00 -0.01 -0.14 -0.01 0.00 15 8 0.02 -0.02 0.00 -0.00 0.00 0.00 -0.01 0.03 -0.00 16 1 0.41 -0.19 0.00 -0.00 0.00 0.72 -0.02 0.00 -0.00 17 1 -0.11 0.50 0.36 0.30 0.37 0.06 -0.02 0.02 0.03 18 1 -0.11 0.50 -0.36 -0.30 -0.37 0.06 -0.02 0.02 -0.03 37 38 39 A' A' A' Frequencies -- 1518.7545 1623.2572 1648.0897 Red. masses -- 2.4400 5.8321 5.6536 Frc consts -- 3.3160 9.0543 9.0477 IR Inten -- 26.7540 122.0792 6.5322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 2 6 0.03 0.04 0.00 -0.01 0.07 -0.00 -0.01 0.05 -0.00 3 6 -0.12 -0.09 -0.00 -0.25 0.11 0.00 -0.04 -0.19 -0.00 4 6 -0.01 0.12 -0.00 0.12 -0.13 0.00 0.06 0.33 0.00 5 6 0.13 -0.03 0.00 -0.30 0.06 -0.00 -0.14 -0.27 0.00 6 6 -0.06 -0.08 0.00 0.33 -0.15 -0.00 0.00 0.17 0.00 7 6 -0.03 0.20 0.00 -0.15 0.05 -0.00 -0.05 -0.30 0.00 8 6 0.14 -0.02 0.00 0.25 0.06 -0.00 0.16 0.19 0.00 9 1 -0.35 -0.29 -0.00 -0.25 -0.20 0.00 -0.30 -0.02 -0.00 10 1 -0.07 -0.62 -0.00 -0.18 0.00 -0.00 -0.03 0.37 -0.00 11 1 0.03 -0.16 -0.00 -0.42 0.34 -0.00 0.19 0.05 0.00 12 8 -0.04 0.01 0.00 0.04 -0.02 0.00 0.03 0.02 0.00 13 1 0.11 -0.10 0.00 -0.15 0.13 -0.00 -0.24 0.22 -0.00 14 1 -0.05 -0.48 0.00 0.16 0.25 0.00 0.02 -0.45 0.00 15 8 0.00 -0.01 -0.00 0.02 -0.06 0.00 0.01 -0.02 -0.00 16 1 0.01 -0.01 -0.00 -0.03 0.02 0.00 -0.03 0.00 -0.00 17 1 0.03 0.03 0.00 0.02 -0.04 -0.03 0.02 0.01 -0.00 18 1 0.03 0.03 -0.00 0.02 -0.04 0.03 0.02 0.01 0.00 40 41 42 A' A' A" Frequencies -- 1741.0950 3033.5742 3088.6294 Red. masses -- 10.6414 1.0374 1.0991 Frc consts -- 19.0061 5.6249 6.1775 IR Inten -- 195.4952 2.5345 6.3603 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 -0.05 0.02 -0.00 0.00 0.00 -0.09 2 6 -0.38 0.63 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.11 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.04 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 0.06 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 6 -0.04 0.00 -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 -0.08 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 0.07 0.09 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 0.03 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 0.02 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 8 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 1 0.05 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 -0.04 0.07 -0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 15 8 0.23 -0.42 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.28 0.10 0.00 0.13 0.36 -0.00 -0.00 -0.00 -0.02 17 1 0.15 -0.11 -0.11 0.21 -0.31 0.53 0.24 -0.35 0.56 18 1 0.15 -0.11 0.11 0.21 -0.31 -0.53 -0.24 0.35 0.56 43 44 45 A' A' A' Frequencies -- 3140.4765 3150.3265 3177.6568 Red. masses -- 1.1013 1.0888 1.0916 Frc consts -- 6.3992 6.3666 6.4942 IR Inten -- 11.1329 11.6797 9.8752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 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 -0.05 -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 0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 9 1 0.00 -0.00 -0.00 0.02 -0.03 0.00 -0.11 0.20 -0.00 10 1 -0.00 0.00 -0.00 -0.28 0.01 -0.00 0.93 -0.04 -0.00 11 1 0.00 0.01 -0.00 0.52 0.80 0.00 0.15 0.24 -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 0.02 0.00 -0.00 0.00 -0.00 0.00 0.03 -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 0.32 0.87 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 17 1 -0.09 0.11 -0.22 0.00 -0.00 0.00 -0.00 -0.00 0.00 18 1 -0.09 0.11 0.22 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 46 47 48 A' A' A' Frequencies -- 3201.4499 3207.1120 3827.8588 Red. masses -- 1.0898 1.0925 1.0661 Frc consts -- 6.5810 6.6206 9.2033 IR Inten -- 1.3895 3.4988 70.6403 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 -0.09 0.01 -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 0.00 0.00 0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 8 6 -0.00 0.00 0.00 0.04 -0.08 0.00 -0.00 0.00 0.00 9 1 0.02 -0.04 0.00 -0.44 0.86 -0.00 0.00 -0.00 -0.00 10 1 -0.02 0.00 -0.00 -0.22 0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.00 -0.01 0.00 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 12 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.05 -0.00 13 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.63 0.78 -0.00 14 1 0.99 -0.06 -0.00 0.04 -0.00 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 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 17 1 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 1 0.00 -0.01 -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 -- 708.533717 1893.442225 2590.806892 X 0.308440 0.951244 0.000000 Y 0.951244 -0.308440 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) 0.12224 0.04574 0.03343 Rotational constants (GHZ): 2.54715 0.95315 0.69659 Zero-point vibrational energy 370562.6 (Joules/Mol) 88.56658 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.58 209.53 222.54 271.70 335.11 (Kelvin) 429.07 523.38 552.53 623.09 697.58 730.31 774.25 878.11 915.32 998.22 1029.55 1147.80 1284.14 1302.51 1319.68 1379.98 1420.40 1462.16 1506.38 1571.29 1592.38 1702.84 1721.56 1772.61 1874.44 1922.66 1944.51 1998.04 2116.33 2129.11 2152.83 2185.15 2335.51 2371.23 2505.05 4364.64 4443.85 4518.45 4532.62 4571.94 4606.17 4614.32 5507.43 Zero-point correction= 0.141140 (Hartree/Particle) Thermal correction to Energy= 0.150279 Thermal correction to Enthalpy= 0.151223 Thermal correction to Gibbs Free Energy= 0.106679 Sum of electronic and zero-point Energies= -460.119601 Sum of electronic and thermal Energies= -460.110462 Sum of electronic and thermal Enthalpies= -460.109518 Sum of electronic and thermal Free Energies= -460.154062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.302 34.561 93.752 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.636 Rotational 0.889 2.981 29.631 Vibrational 92.524 28.599 23.485 Vibration 1 0.595 1.978 4.912 Vibration 2 0.617 1.907 2.729 Vibration 3 0.620 1.897 2.614 Vibration 4 0.633 1.855 2.239 Vibration 5 0.654 1.791 1.856 Vibration 6 0.691 1.677 1.427 Vibration 7 0.737 1.547 1.106 Vibration 8 0.753 1.504 1.023 Vibration 9 0.794 1.398 0.849 Vibration 10 0.841 1.284 0.697 Vibration 11 0.863 1.233 0.639 Vibration 12 0.893 1.166 0.569 Vibration 13 0.969 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.853635D-49 -49.068728 -112.984921 Total V=0 0.709631D+16 15.851032 36.498351 Vib (Bot) 0.205064D-62 -62.688110 -144.344709 Vib (Bot) 1 0.433800D+01 0.637290 1.467414 Vib (Bot) 2 0.139407D+01 0.144284 0.332226 Vib (Bot) 3 0.130915D+01 0.116988 0.269375 Vib (Bot) 4 0.106028D+01 0.025422 0.058537 Vib (Bot) 5 0.844554D+00 -0.073372 -0.168946 Vib (Bot) 6 0.638339D+00 -0.194948 -0.448885 Vib (Bot) 7 0.502595D+00 -0.298782 -0.687970 Vib (Bot) 8 0.469486D+00 -0.328377 -0.756116 Vib (Bot) 9 0.401370D+00 -0.396455 -0.912871 Vib (Bot) 10 0.343515D+00 -0.464054 -1.068523 Vib (Bot) 11 0.321600D+00 -0.492684 -1.134447 Vib (Bot) 12 0.294938D+00 -0.530269 -1.220990 Vib (Bot) 13 0.242057D+00 -0.616082 -1.418580 Vib (V=0) 0.170471D+03 2.231650 5.138563 Vib (V=0) 1 0.486672D+01 0.687237 1.582421 Vib (V=0) 2 0.198102D+01 0.296889 0.683613 Vib (V=0) 3 0.190138D+01 0.279069 0.642580 Vib (V=0) 4 0.167226D+01 0.223305 0.514178 Vib (V=0) 5 0.148146D+01 0.170691 0.393031 Vib (V=0) 6 0.131085D+01 0.117553 0.270676 Vib (V=0) 7 0.120894D+01 0.082406 0.189747 Vib (V=0) 8 0.118587D+01 0.074037 0.170476 Vib (V=0) 9 0.114117D+01 0.057350 0.132053 Vib (V=0) 10 0.110663D+01 0.044003 0.101322 Vib (V=0) 11 0.109450D+01 0.039214 0.090295 Vib (V=0) 12 0.108051D+01 0.033628 0.077430 Vib (V=0) 13 0.105551D+01 0.023463 0.054024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.623754D+08 7.795013 17.948682 Rotational 0.667374D+06 5.824369 13.411106 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016403 -0.000000000 0.000000325 2 6 -0.000067958 -0.000000000 -0.000032762 3 6 0.000049287 0.000000000 0.000004123 4 6 -0.000084920 0.000000000 -0.000026994 5 6 0.000086119 0.000000000 0.000151919 6 6 0.000090317 0.000000000 -0.000142497 7 6 -0.000163328 0.000000000 -0.000000017 8 6 0.000057306 0.000000000 0.000036677 9 1 0.000011485 -0.000000000 0.000019244 10 1 0.000015292 0.000000000 0.000000718 11 1 -0.000008146 0.000000000 0.000015919 12 8 -0.000007867 0.000000000 -0.000018754 13 1 0.000012427 -0.000000000 -0.000000339 14 1 -0.000004683 -0.000000000 0.000018302 15 8 0.000034425 0.000000000 -0.000032284 16 1 -0.000009502 -0.000000000 0.000005888 17 1 -0.000013329 -0.000001901 0.000000265 18 1 -0.000013329 0.000001901 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163328 RMS 0.000045401 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095719 RMS 0.000025113 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 --- 0.00127 0.00364 0.00442 0.01534 0.01584 Eigenvalues --- 0.01718 0.02102 0.02230 0.02388 0.02500 Eigenvalues --- 0.02798 0.03012 0.03485 0.05493 0.05547 Eigenvalues --- 0.10869 0.11266 0.11603 0.12017 0.12403 Eigenvalues --- 0.13026 0.13069 0.16506 0.18248 0.18918 Eigenvalues --- 0.19101 0.19973 0.21348 0.22041 0.25689 Eigenvalues --- 0.29856 0.31704 0.33042 0.33254 0.34171 Eigenvalues --- 0.34852 0.35217 0.35571 0.36496 0.36689 Eigenvalues --- 0.37427 0.41456 0.44466 0.45840 0.46084 Eigenvalues --- 0.50959 0.52844 0.81110 Angle between quadratic step and forces= 28.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022049 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.17D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86368 -0.00001 0.00000 -0.00002 -0.00002 2.86366 R2 2.05548 0.00001 0.00000 0.00003 0.00003 2.05551 R3 2.06557 -0.00001 0.00000 -0.00003 -0.00003 2.06555 R4 2.06557 -0.00001 0.00000 -0.00003 -0.00003 2.06555 R5 2.83721 0.00007 0.00000 0.00023 0.00023 2.83744 R6 2.29650 -0.00005 0.00000 -0.00006 -0.00006 2.29644 R7 2.63635 -0.00002 0.00000 -0.00016 -0.00016 2.63619 R8 2.64432 0.00003 0.00000 0.00014 0.00014 2.64447 R9 2.63002 0.00009 0.00000 0.00032 0.00032 2.63034 R10 2.04392 -0.00002 0.00000 -0.00004 -0.00004 2.04388 R11 2.63053 -0.00010 0.00000 -0.00034 -0.00034 2.63019 R12 2.58679 0.00001 0.00000 0.00003 0.00003 2.58682 R13 2.63180 0.00009 0.00000 0.00034 0.00034 2.63214 R14 2.05138 0.00000 0.00000 -0.00001 -0.00001 2.05137 R15 2.61828 -0.00007 0.00000 -0.00026 -0.00026 2.61802 R16 2.04731 0.00000 0.00000 0.00001 0.00001 2.04731 R17 2.04347 0.00000 0.00000 0.00000 0.00000 2.04347 R18 1.82144 0.00001 0.00000 0.00002 0.00002 1.82147 A1 1.89734 -0.00002 0.00000 -0.00021 -0.00021 1.89713 A2 1.93599 0.00001 0.00000 0.00010 0.00010 1.93608 A3 1.93599 0.00001 0.00000 0.00010 0.00010 1.93608 A4 1.91008 -0.00000 0.00000 -0.00005 -0.00005 1.91003 A5 1.91008 -0.00000 0.00000 -0.00005 -0.00005 1.91003 A6 1.87416 0.00000 0.00000 0.00012 0.00012 1.87428 A7 2.07727 0.00006 0.00000 0.00021 0.00021 2.07748 A8 2.10298 -0.00004 0.00000 -0.00011 -0.00011 2.10287 A9 2.10293 -0.00002 0.00000 -0.00010 -0.00010 2.10283 A10 2.12641 0.00001 0.00000 -0.00002 -0.00002 2.12639 A11 2.06752 0.00002 0.00000 0.00009 0.00009 2.06760 A12 2.08926 -0.00002 0.00000 -0.00007 -0.00007 2.08919 A13 2.09650 0.00002 0.00000 0.00011 0.00011 2.09661 A14 2.12531 -0.00001 0.00000 -0.00007 -0.00007 2.12524 A15 2.06138 -0.00000 0.00000 -0.00004 -0.00004 2.06134 A16 2.09610 -0.00001 0.00000 -0.00005 -0.00005 2.09605 A17 2.04481 -0.00002 0.00000 -0.00019 -0.00019 2.04462 A18 2.14228 0.00003 0.00000 0.00024 0.00024 2.14252 A19 2.08877 -0.00001 0.00000 -0.00008 -0.00008 2.08868 A20 2.09475 0.00002 0.00000 0.00028 0.00028 2.09503 A21 2.09967 -0.00001 0.00000 -0.00020 -0.00020 2.09947 A22 2.10463 0.00002 0.00000 0.00013 0.00013 2.10476 A23 2.08319 -0.00003 0.00000 -0.00025 -0.00025 2.08294 A24 2.09537 0.00000 0.00000 0.00012 0.00012 2.09549 A25 2.09111 0.00000 0.00000 -0.00004 -0.00004 2.09108 A26 2.07206 0.00002 0.00000 0.00019 0.00019 2.07225 A27 2.12001 -0.00002 0.00000 -0.00016 -0.00016 2.11986 A28 1.91693 0.00001 0.00000 0.00007 0.00007 1.91700 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 -1.04063 -0.00001 0.00000 -0.00014 -0.00014 -1.04077 D4 2.10096 -0.00001 0.00000 -0.00014 -0.00014 2.10082 D5 1.04063 0.00001 0.00000 0.00014 0.00014 1.04077 D6 -2.10096 0.00001 0.00000 0.00014 0.00014 -2.10082 D7 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000096 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000669 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-1.068346D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5154 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5014 -DE/DX = 0.0001 ! ! R6 R(2,15) 1.2153 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3951 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3993 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3917 -DE/DX = 0.0001 ! ! R10 R(4,14) 1.0816 -DE/DX = 0.0 ! ! R11 R(5,6) 1.392 -DE/DX = -0.0001 ! ! R12 R(5,12) 1.3689 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3927 -DE/DX = 0.0001 ! ! R14 R(6,11) 1.0855 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3855 -DE/DX = -0.0001 ! ! R16 R(7,10) 1.0834 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0814 -DE/DX = 0.0 ! ! R18 R(12,13) 0.9639 -DE/DX = 0.0 ! ! A1 A(2,1,16) 108.7095 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.924 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.924 -DE/DX = 0.0 ! ! A4 A(16,1,17) 109.4395 -DE/DX = 0.0 ! ! A5 A(16,1,18) 109.4395 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.3815 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.019 -DE/DX = 0.0001 ! ! A8 A(1,2,15) 120.492 -DE/DX = 0.0 ! ! A9 A(3,2,15) 120.489 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.8341 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.4599 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.706 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1206 -DE/DX = 0.0 ! ! A14 A(3,4,14) 121.7711 -DE/DX = 0.0 ! ! A15 A(5,4,14) 118.1083 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.0977 -DE/DX = 0.0 ! ! A17 A(4,5,12) 117.1588 -DE/DX = 0.0 ! ! A18 A(6,5,12) 122.7436 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.6774 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0202 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.3024 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.5864 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.3578 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.0559 -DE/DX = 0.0 ! ! A25 A(3,8,7) 119.8119 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.7203 -DE/DX = 0.0 ! ! A27 A(7,8,9) 121.4678 -DE/DX = 0.0 ! ! A28 A(5,12,13) 109.8321 -DE/DX = 0.0 ! ! 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) -59.624 -DE/DX = 0.0 ! ! D4 D(17,1,2,15) 120.376 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 59.624 -DE/DX = 0.0 ! ! D6 D(18,1,2,15) -120.376 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(15,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(15,2,3,8) 0.0 -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 0.143564D+01 0.364903D+01 0.121718D+02 x 0.143564D+01 0.364903D+01 0.121718D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.992545D-04 0.252280D-03 0.841514D-03 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 0.101904D+03 0.151007D+02 0.168018D+02 aniso 0.676113D+02 0.100190D+02 0.111476D+02 xx 0.133306D+03 0.197538D+02 0.219791D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.591768D+02 0.876910D+01 0.975694D+01 zx 0.733380D+01 0.108676D+01 0.120918D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.113231D+03 0.167790D+02 0.186692D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02433688 0.00000000 -0.12132224 6 -2.88502370 0.00000000 0.00949160 6 -4.14658118 0.00000000 2.55079792 6 -2.75870496 0.00000000 4.79225802 6 -3.99805353 0.00000000 7.11196305 6 -6.62701236 0.00000000 7.20300649 6 -8.00841900 0.00000000 4.96289758 6 -6.78919827 0.00000000 2.64581079 1 -7.83491261 0.00000000 0.89017548 1 -10.05407136 0.00000000 5.04517026 1 -7.59123761 0.00000000 9.01364679 8 -2.52444709 0.00000000 9.23798223 1 -3.58063464 0.00000000 10.72193761 1 -0.71478492 0.00000000 4.79247182 8 -4.13949274 0.00000000 -1.91410858 1 0.54538031 -0.00000000 -2.09627532 1 0.75713572 1.66450677 0.81958687 1 0.75713572 -1.66450677 0.81958687 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.143564D+01 0.364903D+01 0.121718D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.143564D+01 0.364903D+01 0.121718D+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 0.101904D+03 0.151007D+02 0.168018D+02 aniso 0.676113D+02 0.100190D+02 0.111476D+02 xx 0.113230D+03 0.167789D+02 0.186690D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.591768D+02 0.876910D+01 0.975694D+01 zx -0.733241D+01 -0.108655D+01 -0.120895D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.133307D+03 0.197540D+02 0.219793D+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 conformer 3\\0,1\C,-0.064201 8559,0.,0.0128740861\C,0.0049171869,0.,1.5266891403\C,1.3496724208,0., 2.194369578\C,2.535852797,0.,1.4600191178\C,3.7633424895,0.,2.11593900 62\C,3.8114244251,0.,3.5071274351\C,2.6259593049,0.,4.2380543898\C,1.3 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IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 0 days 0 hours 40 minutes 1.7 seconds. Elapsed time: 0 days 0 hours 2 minutes 31.4 seconds. File lengths (MBytes): RWF= 159 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu May 14 20:07:04 2026.