Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199094/Gau-1592300.inp" -scrdir="/scratch/webmo-1704971/199094/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1592301. 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 1-Jan-2025 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=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; ------------------------------------------ C9H8O3 methyl 4-formylbenzoate conformer 1 ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 C 7 B11 6 A10 5 D9 0 O 12 B12 7 A11 6 D10 0 H 12 B13 7 A12 6 D11 0 H 6 B14 7 A13 8 D12 0 H 5 B15 6 A14 7 D13 0 O 3 B16 4 A15 5 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.5 B2 1.5 B3 1.54 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.4245 B9 1.09 B10 1.09 B11 1.54 B12 1.275 B13 1.09 B14 1.09 B15 1.09 B16 1.275 B17 1.09 B18 1.09 B19 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 109.47122 A17 109.47122 A18 109.47122 D1 180. D2 180. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 180. D11 0. D12 180. D13 180. D14 0. D15 180. D16 -60. D17 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,18) 1.09 estimate D2E/DX2 ! ! R3 R(1,19) 1.09 estimate D2E/DX2 ! ! R4 R(1,20) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(3,4) 1.54 estimate D2E/DX2 ! ! R7 R(3,17) 1.275 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,9) 1.4245 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,16) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,15) 1.09 estimate D2E/DX2 ! ! R14 R(7,8) 1.4245 estimate D2E/DX2 ! ! R15 R(7,12) 1.54 estimate D2E/DX2 ! ! R16 R(8,9) 1.4245 estimate D2E/DX2 ! ! R17 R(8,11) 1.09 estimate D2E/DX2 ! ! R18 R(9,10) 1.09 estimate D2E/DX2 ! ! R19 R(12,13) 1.275 estimate D2E/DX2 ! ! R20 R(12,14) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.4712 estimate D2E/DX2 ! ! A4 A(18,1,19) 109.4712 estimate D2E/DX2 ! ! A5 A(18,1,20) 109.4712 estimate D2E/DX2 ! ! A6 A(19,1,20) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A9 A(2,3,17) 120.0 estimate D2E/DX2 ! ! A10 A(4,3,17) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A12 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A13 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A15 A(4,5,16) 120.0 estimate D2E/DX2 ! ! A16 A(6,5,16) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,15) 120.0 estimate D2E/DX2 ! ! A19 A(7,6,15) 120.0 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A21 A(6,7,12) 120.0 estimate D2E/DX2 ! ! A22 A(8,7,12) 120.0 estimate D2E/DX2 ! ! A23 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A24 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A25 A(9,8,11) 120.0 estimate D2E/DX2 ! ! A26 A(4,9,8) 120.0 estimate D2E/DX2 ! ! A27 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A28 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A29 A(7,12,13) 120.0 estimate D2E/DX2 ! ! A30 A(7,12,14) 120.0 estimate D2E/DX2 ! ! A31 A(13,12,14) 120.0 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(19,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(20,1,2,3) 60.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,17) 0.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,9) 0.0 estimate D2E/DX2 ! ! D8 D(17,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(17,3,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D11 D(3,4,5,16) 0.0 estimate D2E/DX2 ! ! D12 D(9,4,5,6) 0.0 estimate D2E/DX2 ! ! D13 D(9,4,5,16) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,9,8) 180.0 estimate D2E/DX2 ! ! D15 D(3,4,9,10) 0.0 estimate D2E/DX2 ! ! D16 D(5,4,9,8) 0.0 estimate D2E/DX2 ! ! D17 D(5,4,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,15) 180.0 estimate D2E/DX2 ! ! D20 D(16,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(16,5,6,15) 0.0 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,12) 180.0 estimate D2E/DX2 ! ! D24 D(15,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(15,6,7,12) 0.0 estimate D2E/DX2 ! ! D26 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D27 D(6,7,8,11) 180.0 estimate D2E/DX2 ! ! D28 D(12,7,8,9) 180.0 estimate D2E/DX2 ! ! D29 D(12,7,8,11) 0.0 estimate D2E/DX2 ! ! D30 D(6,7,12,13) 180.0 estimate D2E/DX2 ! ! D31 D(6,7,12,14) 0.0 estimate D2E/DX2 ! ! D32 D(8,7,12,13) 0.0 estimate D2E/DX2 ! ! D33 D(8,7,12,14) 180.0 estimate D2E/DX2 ! ! D34 D(7,8,9,4) 0.0 estimate D2E/DX2 ! ! D35 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D36 D(11,8,9,4) 180.0 estimate D2E/DX2 ! ! D37 D(11,8,9,10) 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= 98 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.500000 3 6 0 1.299038 0.000000 2.250000 4 6 0 1.299038 0.000000 3.790000 5 6 0 2.532691 0.000000 4.502250 6 6 0 2.532691 0.000000 5.926750 7 6 0 1.299038 0.000000 6.639000 8 6 0 0.065385 0.000000 5.926750 9 6 0 0.065385 0.000000 4.502250 10 1 0 -0.878583 0.000000 3.957250 11 1 0 -0.878583 0.000000 6.471750 12 6 0 1.299038 0.000000 8.179000 13 8 0 0.194856 0.000000 8.816500 14 1 0 2.243006 0.000000 8.724000 15 1 0 3.476659 0.000000 6.471750 16 1 0 3.476659 0.000000 3.957250 17 8 0 2.403220 0.000000 1.612500 18 1 0 -1.027662 0.000000 -0.363333 19 1 0 0.513831 0.889981 -0.363333 20 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.500000 0.000000 3 C 2.598076 1.500000 0.000000 4 C 4.006445 2.632793 1.540000 0.000000 5 C 5.165731 3.927853 2.567982 1.424500 0.000000 6 C 6.445222 5.100063 3.878194 2.467306 1.424500 7 C 6.764896 5.300643 4.389000 2.849000 2.467306 8 C 5.927111 4.427233 3.878194 2.467306 2.849000 9 C 4.502725 3.002962 2.567982 1.424500 2.467306 10 H 4.053608 2.609595 2.767081 2.184034 3.454536 11 H 6.531114 5.048783 4.750285 3.454536 3.939000 12 C 8.281518 6.804156 5.929000 4.389000 3.878194 13 O 8.818653 7.319094 6.658689 5.146350 4.906957 14 H 9.007733 7.564209 6.542458 5.023488 4.231677 15 H 7.346476 6.066750 4.750285 3.454536 2.184034 16 H 5.267541 4.257374 2.767081 2.184034 1.090000 17 O 2.894067 2.405852 1.275000 2.441460 2.892649 18 H 1.090000 2.127933 3.499006 4.760642 6.029097 19 H 1.090000 2.127933 2.870214 4.319583 5.342449 20 H 1.090000 2.127933 2.870214 4.319583 5.342449 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 C 2.849000 2.467306 1.424500 0.000000 10 H 3.939000 3.454536 2.184034 1.090000 0.000000 11 H 3.454536 2.184034 1.090000 2.184034 2.514500 12 C 2.567982 1.540000 2.567982 3.878194 4.750285 13 O 3.717006 2.441460 2.892649 4.316192 4.976402 14 H 2.812210 2.288733 3.544946 4.750285 5.697914 15 H 1.090000 2.184034 3.454536 3.939000 5.029000 16 H 2.184034 3.454536 3.939000 3.454536 4.355242 17 O 4.316192 5.146350 4.906957 3.717006 4.033371 18 H 7.227812 7.378767 6.384348 4.986848 4.323155 19 H 6.665809 7.102203 6.368541 4.966596 4.625832 20 H 6.665809 7.102203 6.368541 4.966596 4.625832 11 12 13 14 15 11 H 0.000000 12 C 2.767081 0.000000 13 O 2.578783 1.275000 0.000000 14 H 3.849279 1.090000 2.050238 0.000000 15 H 4.355242 2.767081 4.033371 2.567982 0.000000 16 H 5.029000 4.750285 5.863663 4.923800 2.514500 17 O 5.863663 6.658689 7.534885 7.113305 4.976402 18 H 6.836709 8.853530 9.260880 9.657996 8.185797 19 H 7.032016 8.624388 9.228388 9.293102 7.502585 20 H 7.032016 8.624388 9.228388 9.293102 7.502585 16 17 18 19 20 16 H 0.000000 17 O 2.578783 0.000000 18 H 6.241502 3.959150 0.000000 19 H 5.313930 2.875026 1.779963 0.000000 20 H 5.313930 2.875026 1.779963 1.779963 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(C9H6O3),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.053228 -4.351395 0.000000 2 8 0 1.053228 -2.851395 0.000000 3 6 0 -0.245810 -2.101395 -0.000000 4 6 0 -0.245810 -0.561395 -0.000000 5 6 0 -1.479463 0.150855 -0.000000 6 6 0 -1.479463 1.575355 -0.000000 7 6 0 -0.245810 2.287605 -0.000000 8 6 0 0.987843 1.575355 0.000000 9 6 0 0.987843 0.150855 0.000000 10 1 0 1.931811 -0.394145 0.000000 11 1 0 1.931811 2.120355 0.000000 12 6 0 -0.245810 3.827605 -0.000000 13 8 0 0.858372 4.465105 0.000000 14 1 0 -1.189778 4.372605 -0.000000 15 1 0 -2.423431 2.120355 -0.000000 16 1 0 -2.423431 -0.394145 -0.000000 17 8 0 -1.349993 -2.738895 -0.000000 18 1 0 2.080890 -4.714729 0.000000 19 1 0 0.539397 -4.714729 0.889981 20 1 0 0.539397 -4.714729 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8451117 0.4045058 0.3549480 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 288 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 264 symmetry adapted basis functions of A' symmetry. There are 108 symmetry adapted basis functions of A" symmetry. 372 basis functions, 568 primitive gaussians, 396 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 614.2968152436 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 372 RedAO= T EigKep= 1.16D-06 NBF= 264 108 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 264 108 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") (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') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (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) = -573.583493882 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0064 ********************************************************************** 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') (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') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (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 -- -19.17651 -19.14098 -19.13706 -10.34102 -10.29005 Alpha occ. eigenvalues -- -10.23948 -10.23790 -10.22741 -10.22142 -10.21984 Alpha occ. eigenvalues -- -10.21748 -10.21486 -1.06287 -1.03385 -1.00085 Alpha occ. eigenvalues -- -0.88287 -0.79776 -0.77514 -0.72408 -0.67997 Alpha occ. eigenvalues -- -0.64046 -0.61274 -0.58174 -0.53569 -0.51665 Alpha occ. eigenvalues -- -0.48454 -0.47574 -0.46975 -0.46946 -0.45376 Alpha occ. eigenvalues -- -0.44551 -0.44005 -0.42202 -0.40504 -0.40106 Alpha occ. eigenvalues -- -0.38274 -0.37028 -0.36319 -0.31192 -0.29477 Alpha occ. eigenvalues -- -0.28890 -0.28371 -0.28167 Alpha virt. eigenvalues -- -0.11250 -0.05218 -0.04845 -0.00522 0.00397 Alpha virt. eigenvalues -- 0.00823 0.01431 0.02371 0.02860 0.03616 Alpha virt. eigenvalues -- 0.04301 0.04963 0.05456 0.05596 0.06563 Alpha virt. eigenvalues -- 0.07233 0.08179 0.08603 0.08905 0.09172 Alpha virt. eigenvalues -- 0.10826 0.11616 0.12244 0.12286 0.12923 Alpha virt. eigenvalues -- 0.13521 0.13991 0.14057 0.14366 0.14479 Alpha virt. eigenvalues -- 0.15103 0.16076 0.16251 0.17587 0.18045 Alpha virt. eigenvalues -- 0.18161 0.18289 0.19113 0.19583 0.19784 Alpha virt. eigenvalues -- 0.20651 0.20764 0.21636 0.22000 0.23111 Alpha virt. eigenvalues -- 0.23405 0.23537 0.24398 0.24601 0.26144 Alpha virt. eigenvalues -- 0.26401 0.26798 0.27688 0.28205 0.28746 Alpha virt. eigenvalues -- 0.29229 0.29353 0.30295 0.31012 0.31408 Alpha virt. eigenvalues -- 0.32037 0.33493 0.34753 0.35563 0.36097 Alpha virt. eigenvalues -- 0.37996 0.40148 0.41260 0.41875 0.42726 Alpha virt. eigenvalues -- 0.43167 0.43648 0.44858 0.45146 0.47595 Alpha virt. eigenvalues -- 0.48443 0.49199 0.50324 0.50502 0.51821 Alpha virt. eigenvalues -- 0.52211 0.53694 0.54053 0.55606 0.56299 Alpha virt. eigenvalues -- 0.57262 0.58041 0.58481 0.58540 0.60270 Alpha virt. eigenvalues -- 0.60703 0.61689 0.61693 0.62280 0.62947 Alpha virt. eigenvalues -- 0.64488 0.65029 0.65710 0.66846 0.67587 Alpha virt. eigenvalues -- 0.67638 0.69929 0.70256 0.70857 0.71693 Alpha virt. eigenvalues -- 0.72187 0.72875 0.74593 0.75258 0.78168 Alpha virt. eigenvalues -- 0.78712 0.80527 0.80761 0.81313 0.82994 Alpha virt. eigenvalues -- 0.83086 0.84481 0.86144 0.87944 0.89870 Alpha virt. eigenvalues -- 0.89968 0.93323 0.94614 0.96767 0.97147 Alpha virt. eigenvalues -- 1.00028 1.01733 1.02972 1.05052 1.05819 Alpha virt. eigenvalues -- 1.06511 1.07685 1.08362 1.09336 1.10955 Alpha virt. eigenvalues -- 1.11661 1.12463 1.13952 1.14924 1.15524 Alpha virt. eigenvalues -- 1.16242 1.18088 1.20260 1.21104 1.22202 Alpha virt. eigenvalues -- 1.23065 1.24470 1.24873 1.27035 1.27630 Alpha virt. eigenvalues -- 1.28624 1.29440 1.30804 1.31552 1.32507 Alpha virt. eigenvalues -- 1.36516 1.38003 1.38942 1.41046 1.43146 Alpha virt. eigenvalues -- 1.45612 1.49902 1.50377 1.51688 1.52693 Alpha virt. eigenvalues -- 1.54108 1.57015 1.57711 1.58749 1.60929 Alpha virt. eigenvalues -- 1.61966 1.62772 1.66689 1.69658 1.72321 Alpha virt. eigenvalues -- 1.72865 1.73250 1.74084 1.76118 1.77715 Alpha virt. eigenvalues -- 1.80338 1.80759 1.85819 1.86103 1.89698 Alpha virt. eigenvalues -- 1.91513 1.92500 1.95583 1.99914 2.02492 Alpha virt. eigenvalues -- 2.07146 2.08592 2.09380 2.14743 2.15171 Alpha virt. eigenvalues -- 2.18414 2.22490 2.26534 2.27889 2.30767 Alpha virt. eigenvalues -- 2.34075 2.38610 2.38953 2.42898 2.45820 Alpha virt. eigenvalues -- 2.50172 2.51433 2.55046 2.57913 2.59796 Alpha virt. eigenvalues -- 2.59926 2.63116 2.66203 2.70391 2.70469 Alpha virt. eigenvalues -- 2.72179 2.72934 2.73243 2.74709 2.75500 Alpha virt. eigenvalues -- 2.82657 2.83483 2.83842 2.86290 2.88351 Alpha virt. eigenvalues -- 2.93921 2.97670 2.99221 3.01165 3.02374 Alpha virt. eigenvalues -- 3.04991 3.09935 3.09954 3.10589 3.11506 Alpha virt. eigenvalues -- 3.12675 3.20068 3.22607 3.25703 3.26090 Alpha virt. eigenvalues -- 3.28663 3.29699 3.30489 3.32836 3.32992 Alpha virt. eigenvalues -- 3.35785 3.35998 3.37342 3.37421 3.38404 Alpha virt. eigenvalues -- 3.39657 3.41613 3.44280 3.45437 3.47500 Alpha virt. eigenvalues -- 3.50197 3.51390 3.53405 3.55055 3.55531 Alpha virt. eigenvalues -- 3.57137 3.57993 3.58319 3.60033 3.63449 Alpha virt. eigenvalues -- 3.64289 3.67511 3.69346 3.70765 3.71308 Alpha virt. eigenvalues -- 3.75410 3.79056 3.81539 3.84133 3.86687 Alpha virt. eigenvalues -- 3.89054 3.92646 3.93168 3.97459 4.01369 Alpha virt. eigenvalues -- 4.04851 4.07382 4.09137 4.13031 4.17064 Alpha virt. eigenvalues -- 4.17879 4.19017 4.45206 4.49789 4.55194 Alpha virt. eigenvalues -- 4.71464 4.79057 4.98005 5.01060 5.03556 Alpha virt. eigenvalues -- 5.14514 5.19458 5.20803 5.29754 5.54400 Alpha virt. eigenvalues -- 5.86204 5.89513 6.74227 6.76725 6.83528 Alpha virt. eigenvalues -- 6.85043 6.90872 6.94525 6.96978 6.99069 Alpha virt. eigenvalues -- 7.04624 7.18481 7.19801 7.21967 7.24782 Alpha virt. eigenvalues -- 7.41252 7.48053 23.67473 23.79990 23.85994 Alpha virt. eigenvalues -- 23.93575 23.94399 24.02453 24.05197 24.06612 Alpha virt. eigenvalues -- 24.08343 49.93654 49.96013 49.97764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.843521 0.184272 0.133456 -0.278104 -0.005997 0.002939 2 O 0.184272 8.267880 -0.054928 0.169711 0.090080 -0.020141 3 C 0.133456 -0.054928 8.466752 -2.879984 -0.784962 0.920411 4 C -0.278104 0.169711 -2.879984 9.790054 -0.114474 0.469880 5 C -0.005997 0.090080 -0.784962 -0.114474 10.501203 -3.340633 6 C 0.002939 -0.020141 0.920411 0.469880 -3.340633 9.603412 7 C -0.005480 0.026848 -0.601703 -0.504980 0.546104 -0.510641 8 C -0.002654 0.037721 -0.590689 0.645370 0.953986 -0.987046 9 C 0.005381 -0.114684 0.584476 -1.227234 -2.295377 0.748523 10 H -0.000051 0.007814 -0.019270 -0.080906 -0.008891 0.000473 11 H 0.000000 0.000038 0.003116 0.014780 -0.013230 0.029703 12 C -0.000567 0.002052 -0.162227 -0.332252 0.266840 -0.789169 13 O 0.000012 0.000004 0.003950 0.013469 0.022185 0.029864 14 H 0.000002 0.000002 0.002059 0.011455 0.048054 0.062003 15 H 0.000013 0.000019 0.006109 0.021085 0.037299 0.364094 16 H 0.000545 0.000626 0.018507 -0.082956 0.431800 -0.049670 17 O -0.004698 -0.063766 0.387310 -0.041329 -0.060186 0.038264 18 H 0.385049 -0.038193 0.007226 0.017487 0.000706 0.000354 19 H 0.421487 -0.027737 -0.018388 0.009125 -0.001318 -0.000910 20 H 0.421487 -0.027737 -0.018388 0.009125 -0.001318 -0.000910 7 8 9 10 11 12 1 C -0.005480 -0.002654 0.005381 -0.000051 0.000000 -0.000567 2 O 0.026848 0.037721 -0.114684 0.007814 0.000038 0.002052 3 C -0.601703 -0.590689 0.584476 -0.019270 0.003116 -0.162227 4 C -0.504980 0.645370 -1.227234 -0.080906 0.014780 -0.332252 5 C 0.546104 0.953986 -2.295377 -0.008891 -0.013230 0.266840 6 C -0.510641 -0.987046 0.748523 0.000473 0.029703 -0.789169 7 C 6.517757 0.266185 0.204222 0.034551 -0.027154 -0.315010 8 C 0.266185 12.266306 -7.009962 -0.074420 0.387810 0.457920 9 C 0.204222 -7.009962 14.862806 0.486154 -0.035299 0.014276 10 H 0.034551 -0.074420 0.486154 0.519882 -0.003581 0.001728 11 H -0.027154 0.387810 -0.035299 -0.003581 0.516550 -0.018506 12 C -0.315010 0.457920 0.014276 0.001728 -0.018506 6.009131 13 O 0.016075 -0.174930 0.071737 0.000024 0.007182 0.368107 14 H -0.096212 -0.034395 0.004632 0.000016 0.000237 0.338536 15 H -0.074909 0.005532 -0.009708 0.000060 -0.000263 -0.017866 16 H 0.016868 -0.021749 0.025921 -0.000244 0.000061 0.000797 17 O 0.005513 0.023005 -0.003960 -0.000006 -0.000000 0.000668 18 H 0.000054 0.000118 0.000232 0.000049 -0.000000 0.000002 19 H 0.000235 -0.000622 -0.000312 -0.000014 0.000000 0.000006 20 H 0.000235 -0.000622 -0.000312 -0.000014 0.000000 0.000006 13 14 15 16 17 18 1 C 0.000012 0.000002 0.000013 0.000545 -0.004698 0.385049 2 O 0.000004 0.000002 0.000019 0.000626 -0.063766 -0.038193 3 C 0.003950 0.002059 0.006109 0.018507 0.387310 0.007226 4 C 0.013469 0.011455 0.021085 -0.082956 -0.041329 0.017487 5 C 0.022185 0.048054 0.037299 0.431800 -0.060186 0.000706 6 C 0.029864 0.062003 0.364094 -0.049670 0.038264 0.000354 7 C 0.016075 -0.096212 -0.074909 0.016868 0.005513 0.000054 8 C -0.174930 -0.034395 0.005532 -0.021749 0.023005 0.000118 9 C 0.071737 0.004632 -0.009708 0.025921 -0.003960 0.000232 10 H 0.000024 0.000016 0.000060 -0.000244 -0.000006 0.000049 11 H 0.007182 0.000237 -0.000263 0.000061 -0.000000 -0.000000 12 C 0.368107 0.338536 -0.017866 0.000797 0.000668 0.000002 13 O 8.099651 -0.054213 0.000307 -0.000001 0.000001 -0.000000 14 H -0.054213 0.593984 0.006084 0.000016 0.000002 0.000000 15 H 0.000307 0.006084 0.557749 -0.004343 0.000015 0.000000 16 H -0.000001 0.000016 -0.004343 0.518673 0.007697 -0.000001 17 O 0.000001 0.000002 0.000015 0.007697 8.186098 0.000506 18 H -0.000000 0.000000 0.000000 -0.000001 0.000506 0.542644 19 H 0.000000 -0.000000 -0.000000 0.000004 -0.001620 -0.029509 20 H 0.000000 -0.000000 -0.000000 0.000004 -0.001620 -0.029509 19 20 1 C 0.421487 0.421487 2 O -0.027737 -0.027737 3 C -0.018388 -0.018388 4 C 0.009125 0.009125 5 C -0.001318 -0.001318 6 C -0.000910 -0.000910 7 C 0.000235 0.000235 8 C -0.000622 -0.000622 9 C -0.000312 -0.000312 10 H -0.000014 -0.000014 11 H 0.000000 0.000000 12 C 0.000006 0.000006 13 O 0.000000 0.000000 14 H -0.000000 -0.000000 15 H -0.000000 -0.000000 16 H 0.000004 0.000004 17 O -0.001620 -0.001620 18 H -0.029509 -0.029509 19 H 0.538128 -0.033633 20 H -0.033633 0.538128 Mulliken charges: 1 1 C -0.100612 2 O -0.439881 3 C 0.597169 4 C 0.370676 5 C -0.271873 6 C -0.570802 7 C 0.501442 8 C -0.146863 9 C -0.311512 10 H 0.136645 11 H 0.138558 12 C 0.175527 13 O -0.403424 14 H 0.117740 15 H 0.108724 16 H 0.137444 17 O -0.471894 18 H 0.142784 19 H 0.145076 20 H 0.145076 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.332324 2 O -0.439881 3 C 0.597169 4 C 0.370676 5 C -0.134429 6 C -0.462078 7 C 0.501442 8 C -0.008305 9 C -0.174866 12 C 0.293267 13 O -0.403424 17 O -0.471894 Electronic spatial extent (au): = 2921.0274 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5744 Y= -1.5734 Z= 0.0000 Tot= 1.6750 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.1782 YY= -74.5965 ZZ= -71.5240 XY= -17.9234 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9213 YY= -3.4969 ZZ= -0.4244 XY= -17.9234 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0648 YYY= -136.9038 ZZZ= 0.0000 XYY= -12.4095 XXY= 6.1615 XXZ= 0.0000 XZZ= 1.5104 YZZ= -7.2021 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -499.8529 YYYY= -3261.3151 ZZZZ= -83.4302 XXXY= 26.0785 XXXZ= -0.0000 YYYX= -296.7588 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -622.1896 XXZZ= -111.7915 YYZZ= -535.7311 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 24.7384 N-N= 6.142968152436D+02 E-N=-2.567621847167D+03 KE= 5.699294326928D+02 Symmetry A' KE= 5.493819174446D+02 Symmetry A" KE= 2.054751524814D+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 0.020455681 -0.000000000 0.023069580 2 8 0.038754771 -0.000000000 0.029132854 3 6 0.048640306 0.000000000 -0.072662987 4 6 -0.020621532 -0.000000000 -0.006906388 5 6 -0.011265163 0.000000000 0.011780294 6 6 -0.020449710 -0.000000000 -0.017918037 7 6 0.005328001 0.000000000 0.007509883 8 6 0.014395144 0.000000000 -0.018101936 9 6 0.015172575 -0.000000000 0.019928404 10 1 0.005757795 -0.000000000 0.002126655 11 1 0.006199295 0.000000000 -0.001016079 12 6 -0.088323889 -0.000000000 0.002766244 13 8 0.074627312 0.000000000 -0.036508773 14 1 0.006367142 0.000000000 -0.000529401 15 1 -0.003611848 -0.000000000 -0.002957515 16 1 -0.006361512 -0.000000000 0.001198147 17 8 -0.085075817 -0.000000000 0.044269613 18 1 -0.001457125 -0.000000000 0.011933388 19 1 0.000734287 -0.000529666 0.001443027 20 1 0.000734287 0.000529666 0.001443027 ------------------------------------------------------------------- Cartesian Forces: Max 0.088323889 RMS 0.025137144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095812708 RMS 0.020271822 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00281 0.00369 Eigenvalues --- 0.00369 0.01255 0.01337 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.09988 0.09988 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22978 0.24000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.28519 Eigenvalues --- 0.28519 0.32377 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.38396 0.38761 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.74643 0.74643 RFO step: Lambda=-7.17306051D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.743 Iteration 1 RMS(Cart)= 0.10536810 RMS(Int)= 0.00095892 Iteration 2 RMS(Cart)= 0.00140243 RMS(Int)= 0.00004549 Iteration 3 RMS(Cart)= 0.00000491 RMS(Int)= 0.00004545 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004545 ClnCor: largest displacement from symmetrization is 1.39D-09 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.03789 0.00000 -0.07121 -0.07121 2.76338 R2 2.05980 -0.00260 0.00000 -0.00461 -0.00461 2.05519 R3 2.05980 -0.00057 0.00000 -0.00100 -0.00100 2.05880 R4 2.05980 -0.00057 0.00000 -0.00100 -0.00100 2.05880 R5 2.83459 -0.08480 0.00000 -0.15937 -0.15937 2.67522 R6 2.91018 -0.03863 0.00000 -0.08045 -0.08045 2.82973 R7 2.40940 -0.09581 0.00000 -0.08705 -0.08705 2.32235 R8 2.69191 -0.02893 0.00000 -0.04395 -0.04395 2.64797 R9 2.69191 -0.02279 0.00000 -0.03458 -0.03458 2.65734 R10 2.69191 -0.03311 0.00000 -0.05031 -0.05031 2.64161 R11 2.05980 -0.00611 0.00000 -0.01081 -0.01081 2.04899 R12 2.69191 -0.02335 0.00000 -0.03547 -0.03547 2.65644 R13 2.05980 -0.00461 0.00000 -0.00816 -0.00816 2.05165 R14 2.69191 -0.02623 0.00000 -0.03980 -0.03980 2.65211 R15 2.91018 -0.03427 0.00000 -0.07138 -0.07138 2.83880 R16 2.69191 -0.03364 0.00000 -0.05104 -0.05104 2.64088 R17 2.05980 -0.00588 0.00000 -0.01040 -0.01040 2.04940 R18 2.05980 -0.00605 0.00000 -0.01071 -0.01071 2.04909 R19 2.40940 -0.08288 0.00000 -0.07530 -0.07530 2.33410 R20 2.05980 0.00525 0.00000 0.00929 0.00929 2.06910 A1 1.91063 -0.01769 0.00000 -0.05824 -0.05843 1.85220 A2 1.91063 0.00143 0.00000 0.00534 0.00519 1.91583 A3 1.91063 0.00143 0.00000 0.00534 0.00519 1.91583 A4 1.91063 0.00648 0.00000 0.01931 0.01911 1.92974 A5 1.91063 0.00648 0.00000 0.01931 0.01911 1.92974 A6 1.91063 0.00187 0.00000 0.00895 0.00883 1.91947 A7 2.09440 -0.03765 0.00000 -0.08698 -0.08698 2.00741 A8 2.09440 -0.03200 0.00000 -0.07394 -0.07394 2.02045 A9 2.09440 0.01094 0.00000 0.02528 0.02528 2.11968 A10 2.09440 0.02106 0.00000 0.04866 0.04866 2.14305 A11 2.09440 -0.00890 0.00000 -0.02068 -0.02068 2.07371 A12 2.09440 0.00434 0.00000 0.00992 0.00991 2.10431 A13 2.09440 0.00456 0.00000 0.01076 0.01077 2.10516 A14 2.09440 -0.00424 0.00000 -0.01065 -0.01064 2.08375 A15 2.09440 -0.00009 0.00000 -0.00176 -0.00176 2.09264 A16 2.09440 0.00433 0.00000 0.01241 0.01240 2.10680 A17 2.09440 0.00124 0.00000 0.00332 0.00332 2.09771 A18 2.09440 -0.00140 0.00000 -0.00416 -0.00415 2.09024 A19 2.09440 0.00016 0.00000 0.00084 0.00084 2.09523 A20 2.09440 0.00191 0.00000 0.00467 0.00466 2.09906 A21 2.09440 -0.00090 0.00000 -0.00222 -0.00222 2.09218 A22 2.09440 -0.00100 0.00000 -0.00245 -0.00245 2.09195 A23 2.09440 -0.00250 0.00000 -0.00600 -0.00600 2.08839 A24 2.09440 -0.00103 0.00000 -0.00434 -0.00433 2.09006 A25 2.09440 0.00354 0.00000 0.01033 0.01033 2.10473 A26 2.09440 -0.00097 0.00000 -0.00211 -0.00210 2.09229 A27 2.09440 -0.00058 0.00000 -0.00237 -0.00237 2.09202 A28 2.09440 0.00155 0.00000 0.00448 0.00448 2.09887 A29 2.09440 0.01165 0.00000 0.02969 0.02969 2.12408 A30 2.09440 -0.00958 0.00000 -0.02688 -0.02688 2.06752 A31 2.09440 -0.00207 0.00000 -0.00281 -0.00281 2.09158 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00202 0.00000 -0.00875 -0.00868 -1.05587 D3 1.04720 0.00202 0.00000 0.00875 0.00868 1.05587 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.095813 0.000450 NO RMS Force 0.020272 0.000300 NO Maximum Displacement 0.394926 0.001800 NO RMS Displacement 0.104952 0.001200 NO Predicted change in Energy=-3.673555D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068093 -0.000000 0.174934 2 8 0 0.029793 -0.000000 1.636749 3 6 0 1.296531 0.000000 2.268793 4 6 0 1.276835 0.000000 3.766092 5 6 0 2.495589 0.000000 4.457556 6 6 0 2.491235 0.000000 5.855426 7 6 0 1.273980 0.000000 6.558535 8 6 0 0.055167 -0.000000 5.862737 9 6 0 0.056756 -0.000000 4.465245 10 1 0 -0.879244 -0.000000 3.917815 11 1 0 -0.879005 -0.000000 6.413599 12 6 0 1.277610 0.000000 8.060761 13 8 0 0.228310 -0.000000 8.712351 14 1 0 2.241464 0.000000 8.580214 15 1 0 3.432029 0.000000 6.397291 16 1 0 3.429524 0.000000 3.906718 17 8 0 2.338337 0.000000 1.616932 18 1 0 -0.968421 -0.000000 -0.154348 19 1 0 0.582478 0.892317 -0.180200 20 1 0 0.582478 -0.892317 -0.180200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.462317 0.000000 3 C 2.427613 1.415663 0.000000 4 C 3.789125 2.467633 1.497428 0.000000 5 C 4.922762 3.746611 2.495680 1.401244 0.000000 6 C 6.175728 4.884254 3.780378 2.416627 1.397878 7 C 6.496501 5.076611 4.289801 2.792445 2.430318 8 C 5.687818 4.226064 3.802291 2.426601 2.816059 9 C 4.290326 2.828624 2.522190 1.406203 2.438845 10 H 3.860908 2.455527 2.730068 2.161411 3.417721 11 H 6.310146 4.862531 4.681065 3.414226 3.900511 12 C 7.978044 6.544079 5.791998 4.294669 3.803493 13 O 8.538920 7.078386 6.531503 5.056173 4.821186 14 H 8.681720 7.287193 6.381765 4.909814 4.130483 15 H 7.073457 5.851322 4.648101 3.401187 2.153948 16 H 5.022493 4.087900 2.689323 2.157278 1.084277 17 O 2.689491 2.308628 1.228936 2.397014 2.844973 18 H 1.087561 2.050478 3.316868 4.517855 5.767930 19 H 1.089468 2.098331 2.702530 4.105068 5.095586 20 H 1.089468 2.098331 2.702530 4.105068 5.095586 6 7 8 9 10 6 C 0.000000 7 C 1.405729 0.000000 8 C 2.436079 1.403438 0.000000 9 C 2.803443 2.421466 1.397493 0.000000 10 H 3.887733 3.407312 2.157741 1.084332 0.000000 11 H 3.416149 2.157858 1.084494 2.161419 2.495784 12 C 2.517218 1.502230 2.515089 3.797133 4.670762 13 O 3.644564 2.394232 2.854869 4.250569 4.920797 14 H 2.736211 2.241251 3.487775 4.658961 5.610417 15 H 1.085684 2.164065 3.418909 3.889122 4.973417 16 H 2.162834 3.417383 3.900294 3.418701 4.308783 17 O 4.241251 5.054928 4.820759 3.649451 3.955615 18 H 6.934451 7.077511 6.103527 4.731979 4.073139 19 H 6.392838 6.832639 6.131181 4.759493 4.441463 20 H 6.392838 6.832639 6.131181 4.759493 4.441463 11 12 13 14 15 11 H 0.000000 12 C 2.713693 0.000000 13 O 2.551550 1.235152 0.000000 14 H 3.798887 1.094918 2.017485 0.000000 15 H 4.311065 2.721884 3.952634 2.486483 0.000000 16 H 4.984764 4.678334 5.774242 4.822141 2.490574 17 O 5.775751 6.530549 7.402512 6.963955 4.903875 18 H 6.568555 8.516611 8.947095 9.305693 7.892270 19 H 6.812514 8.318225 8.944223 8.960654 7.223542 20 H 6.812514 8.318225 8.944223 8.960654 7.223542 16 17 18 19 20 16 H 0.000000 17 O 2.536496 0.000000 18 H 5.986165 3.751277 0.000000 19 H 5.060119 2.666262 1.789465 0.000000 20 H 5.060119 2.666262 1.789465 1.784633 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(C9H6O3),X(H2)] Deg. of freedom 36 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 2.455904 -3.503711 0.000000 2 8 0 1.948611 -2.132207 0.000000 3 6 0 0.537744 -2.015771 -0.000000 4 6 0 0.000000 -0.618229 -0.000000 5 6 0 -1.388381 -0.428804 -0.000000 6 6 0 -1.903447 0.870722 -0.000000 7 6 0 -1.034341 1.975588 -0.000000 8 6 0 0.355704 1.782159 0.000000 9 6 0 0.873196 0.484011 0.000000 10 1 0 1.945555 0.323318 0.000000 11 1 0 1.018508 2.640540 0.000000 12 6 0 -1.595572 3.369042 0.000000 13 8 0 -0.863280 4.363701 0.000000 14 1 0 -2.683403 3.493416 -0.000000 15 1 0 -2.978190 1.024469 -0.000000 16 1 0 -2.050974 -1.287074 -0.000000 17 8 0 -0.187491 -3.007899 -0.000000 18 1 0 3.540578 -3.424530 0.000000 19 1 0 2.110184 -4.024470 0.892317 20 1 0 2.110184 -4.024470 -0.892317 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0061838 0.4297202 0.3768761 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 288 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 264 symmetry adapted basis functions of A' symmetry. There are 108 symmetry adapted basis functions of A" symmetry. 372 basis functions, 568 primitive gaussians, 396 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 631.0220845646 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 372 RedAO= T EigKep= 1.82D-06 NBF= 264 108 NBsUse= 371 1.00D-06 EigRej= 8.96D-07 NBFU= 263 108 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199094/Gau-1592301.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.981829 -0.000000 -0.000000 -0.189767 Ang= -21.88 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') (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') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (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) = -573.621762500 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004119401 -0.000000000 0.012383417 2 8 0.030376001 0.000000000 0.015218207 3 6 0.007417793 0.000000000 -0.037622368 4 6 -0.011927013 -0.000000000 -0.005608954 5 6 -0.002904225 -0.000000000 0.006657666 6 6 -0.006780951 -0.000000000 -0.006236348 7 6 0.005929158 0.000000000 0.007217173 8 6 0.003861173 0.000000000 -0.009504209 9 6 0.004298175 0.000000000 0.009756695 10 1 0.002496474 0.000000000 0.000481865 11 1 0.002395517 0.000000000 0.000510000 12 6 -0.043795669 -0.000000000 0.002975833 13 8 0.032081116 0.000000000 -0.015103516 14 1 0.006475412 0.000000000 -0.000636878 15 1 -0.001159934 -0.000000000 -0.000095385 16 1 -0.002549942 -0.000000000 -0.000357148 17 8 -0.030849889 -0.000000000 0.017668307 18 1 -0.000225269 -0.000000000 0.002965677 19 1 0.000371337 -0.000785582 -0.000335017 20 1 0.000371337 0.000785582 -0.000335017 ------------------------------------------------------------------- Cartesian Forces: Max 0.043795669 RMS 0.011499315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044678972 RMS 0.008319544 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.83D-02 DEPred=-3.67D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0075D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00280 0.00369 Eigenvalues --- 0.00369 0.01260 0.01340 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.09980 0.10340 0.15881 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16243 Eigenvalues --- 0.21533 0.22013 0.22980 0.23801 0.24420 Eigenvalues --- 0.25000 0.25000 0.25000 0.25910 0.28323 Eigenvalues --- 0.29454 0.30045 0.32709 0.34780 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34930 0.38338 0.38658 0.41753 0.41790 Eigenvalues --- 0.41790 0.44129 0.71181 0.74885 RFO step: Lambda=-3.17674652D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.51477. Iteration 1 RMS(Cart)= 0.04850318 RMS(Int)= 0.00061827 Iteration 2 RMS(Cart)= 0.00080129 RMS(Int)= 0.00002710 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00002710 ClnCor: largest displacement from symmetrization is 4.47D-10 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76338 -0.01455 -0.03666 -0.00092 -0.03758 2.72580 R2 2.05519 -0.00068 -0.00237 0.00126 -0.00111 2.05408 R3 2.05880 -0.00036 -0.00052 -0.00063 -0.00115 2.05765 R4 2.05880 -0.00036 -0.00052 -0.00063 -0.00115 2.05765 R5 2.67522 -0.04468 -0.08204 -0.05815 -0.14019 2.53503 R6 2.82973 -0.00979 -0.04141 0.02702 -0.01439 2.81534 R7 2.32235 -0.03552 -0.04481 -0.00563 -0.05044 2.27191 R8 2.64797 -0.00712 -0.02262 0.01250 -0.01012 2.63785 R9 2.65734 -0.00593 -0.01780 0.00871 -0.00909 2.64825 R10 2.64161 -0.00996 -0.02590 0.00764 -0.01826 2.62335 R11 2.04899 -0.00202 -0.00557 0.00118 -0.00439 2.04460 R12 2.65644 -0.00813 -0.01826 0.00130 -0.01696 2.63948 R13 2.05165 -0.00105 -0.00420 0.00290 -0.00130 2.05035 R14 2.65211 -0.00668 -0.02049 0.01028 -0.01021 2.64191 R15 2.83880 -0.01278 -0.03674 0.00248 -0.03426 2.80455 R16 2.64088 -0.01091 -0.02627 0.00493 -0.02134 2.61954 R17 2.04940 -0.00180 -0.00536 0.00171 -0.00364 2.04575 R18 2.04909 -0.00240 -0.00551 -0.00057 -0.00608 2.04301 R19 2.33410 -0.03522 -0.03876 -0.01395 -0.05271 2.28139 R20 2.06910 0.00540 0.00478 0.01479 0.01957 2.08867 A1 1.85220 -0.00463 -0.03008 0.03067 0.00047 1.85267 A2 1.91583 0.00127 0.00267 0.00506 0.00764 1.92347 A3 1.91583 0.00127 0.00267 0.00506 0.00764 1.92347 A4 1.92974 0.00137 0.00984 -0.01006 -0.00034 1.92940 A5 1.92974 0.00137 0.00984 -0.01006 -0.00034 1.92940 A6 1.91947 -0.00071 0.00455 -0.01879 -0.01431 1.90516 A7 2.00741 -0.00777 -0.04478 0.04252 -0.00225 2.00516 A8 2.02045 -0.01572 -0.03806 -0.01835 -0.05641 1.96404 A9 2.11968 0.00625 0.01301 0.01151 0.02453 2.14421 A10 2.14305 0.00947 0.02505 0.00683 0.03188 2.17494 A11 2.07371 -0.00347 -0.01065 0.00039 -0.01026 2.06345 A12 2.10431 0.00449 0.00510 0.01666 0.02176 2.12607 A13 2.10516 -0.00102 0.00554 -0.01705 -0.01150 2.09366 A14 2.08375 0.00023 -0.00548 0.01279 0.00732 2.09107 A15 2.09264 -0.00176 -0.00091 -0.01283 -0.01374 2.07890 A16 2.10680 0.00153 0.00638 0.00004 0.00642 2.11322 A17 2.09771 0.00068 0.00171 0.00034 0.00205 2.09976 A18 2.09024 0.00017 -0.00214 0.00766 0.00552 2.09576 A19 2.09523 -0.00085 0.00043 -0.00800 -0.00757 2.08766 A20 2.09906 -0.00063 0.00240 -0.00924 -0.00685 2.09221 A21 2.09218 -0.00083 -0.00114 -0.00232 -0.00345 2.08873 A22 2.09195 0.00145 -0.00126 0.01156 0.01030 2.10225 A23 2.08839 0.00033 -0.00309 0.00821 0.00511 2.09350 A24 2.09006 -0.00186 -0.00223 -0.01073 -0.01296 2.07710 A25 2.10473 0.00153 0.00532 0.00253 0.00785 2.11258 A26 2.09229 0.00041 -0.00108 0.00496 0.00388 2.09617 A27 2.09202 -0.00107 -0.00122 -0.00625 -0.00747 2.08455 A28 2.09887 0.00066 0.00230 0.00129 0.00360 2.10247 A29 2.12408 0.00887 0.01528 0.02824 0.04352 2.16760 A30 2.06752 -0.00819 -0.01383 -0.03404 -0.04787 2.01965 A31 2.09158 -0.00068 -0.00145 0.00580 0.00435 2.09593 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05587 -0.00036 -0.00447 0.00842 0.00399 -1.05188 D3 1.05587 0.00036 0.00447 -0.00842 -0.00399 1.05188 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.044679 0.000450 NO RMS Force 0.008320 0.000300 NO Maximum Displacement 0.219483 0.001800 NO RMS Displacement 0.048527 0.001200 NO Predicted change in Energy=-8.536467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088782 -0.000000 0.257467 2 8 0 0.098005 -0.000000 1.699870 3 6 0 1.318494 0.000000 2.256619 4 6 0 1.266771 0.000000 3.745532 5 6 0 2.472998 0.000000 4.448044 6 6 0 2.463125 0.000000 5.836224 7 6 0 1.252283 0.000000 6.532483 8 6 0 0.044307 -0.000000 5.828707 9 6 0 0.050996 -0.000000 4.442522 10 1 0 -0.878226 -0.000000 3.889933 11 1 0 -0.885909 -0.000000 6.382465 12 6 0 1.258101 0.000000 8.016573 13 8 0 0.262204 -0.000000 8.698968 14 1 0 2.255768 0.000000 8.492279 15 1 0 3.398127 0.000000 6.386671 16 1 0 3.403596 0.000000 3.896126 17 8 0 2.331042 0.000000 1.608444 18 1 0 -0.957203 -0.000000 -0.038202 19 1 0 0.593140 0.887328 -0.121863 20 1 0 0.593140 -0.887328 -0.121863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442433 0.000000 3 C 2.347083 1.341478 0.000000 4 C 3.681610 2.356002 1.489811 0.000000 5 C 4.821350 3.632224 2.476938 1.395889 0.000000 6 C 6.063005 4.764789 3.758158 2.408787 1.388215 7 C 6.381971 4.968552 4.276377 2.786989 2.415581 8 C 5.571417 4.129185 3.792540 2.415374 2.793701 9 C 4.185225 2.743054 2.526801 1.401393 2.422008 10 H 3.758978 2.397791 2.737388 2.149852 3.397380 11 H 6.202066 4.784849 4.677820 3.404033 3.876111 12 C 7.846721 6.422348 5.760271 4.271050 3.769665 13 O 8.443282 7.001023 6.528369 5.054273 4.791447 14 H 8.515161 7.126904 6.305707 4.848683 4.050065 15 H 6.965551 5.732095 4.624090 3.393861 2.148055 16 H 4.922177 3.968687 2.652477 2.142126 1.081955 17 O 2.617798 2.234908 1.202241 2.387430 2.843146 18 H 1.086971 2.033312 3.231873 4.388930 5.647360 19 H 1.088861 2.085959 2.640202 4.024659 5.020485 20 H 1.088861 2.085959 2.640202 4.024659 5.020485 6 7 8 9 10 6 C 0.000000 7 C 1.396752 0.000000 8 C 2.418830 1.398036 0.000000 9 C 2.785817 2.410607 1.386201 0.000000 10 H 3.866869 3.394428 2.147070 1.081114 0.000000 11 H 3.393289 2.143448 1.082567 2.154337 2.492544 12 C 2.491186 1.484101 2.502010 3.772393 4.646833 13 O 3.611005 2.381997 2.878520 4.261683 4.942408 14 H 2.664137 2.201768 3.461962 4.611026 5.568080 15 H 1.084998 2.150793 3.399916 3.870789 4.951858 16 H 2.156030 3.402724 3.875525 3.396834 4.281827 17 O 4.229843 5.040822 4.799976 3.637390 3.937587 18 H 6.797612 6.932224 5.951776 4.592750 3.928929 19 H 6.307376 6.745528 6.041345 4.681333 4.364261 20 H 6.307376 6.745528 6.041345 4.681333 4.364261 11 12 13 14 15 11 H 0.000000 12 C 2.695754 0.000000 13 O 2.585411 1.207258 0.000000 14 H 3.784369 1.105277 2.004250 0.000000 15 H 4.284038 2.690036 3.896245 2.395531 0.000000 16 H 4.957997 4.645561 5.738958 4.737313 2.490551 17 O 5.756739 6.497332 7.386177 6.884247 4.895930 18 H 6.421063 8.353860 8.821853 9.115498 7.761952 19 H 6.729132 8.213627 8.871523 8.817887 7.142571 20 H 6.729132 8.213627 8.871523 8.817887 7.142571 16 17 18 19 20 16 H 0.000000 17 O 2.526631 0.000000 18 H 5.873288 3.677499 0.000000 19 H 4.982997 2.607991 1.788271 0.000000 20 H 4.982997 2.607991 1.788271 1.774657 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(C9H6O3),X(H2)] Deg. of freedom 36 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 2.303481 -3.502016 -0.000000 2 8 0 1.799816 -2.150375 -0.000000 3 6 0 0.462382 -2.046284 -0.000000 4 6 0 0.000000 -0.630042 0.000000 5 6 0 -1.374060 -0.384146 0.000000 6 6 0 -1.841182 0.923117 0.000000 7 6 0 -0.942816 1.992629 0.000000 8 6 0 0.433321 1.746145 -0.000000 9 6 0 0.902748 0.441848 -0.000000 10 1 0 1.965176 0.241708 -0.000000 11 1 0 1.117006 2.585504 -0.000000 12 6 0 -1.457590 3.384593 0.000000 13 8 0 -0.756357 4.367317 0.000000 14 1 0 -2.557921 3.489031 0.000000 15 1 0 -2.908303 1.119263 0.000000 16 1 0 -2.058737 -1.221908 0.000000 17 8 0 -0.266233 -3.002581 0.000000 18 1 0 3.387411 -3.420768 -0.000000 19 1 0 1.959931 -4.031394 0.887328 20 1 0 1.959931 -4.031394 -0.887328 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1066317 0.4387585 0.3853907 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 288 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 264 symmetry adapted basis functions of A' symmetry. There are 108 symmetry adapted basis functions of A" symmetry. 372 basis functions, 568 primitive gaussians, 396 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 638.8189126054 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 372 RedAO= T EigKep= 1.73D-06 NBF= 264 108 NBsUse= 371 1.00D-06 EigRej= 8.30D-07 NBFU= 263 108 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199094/Gau-1592301.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999878 0.000000 0.000000 0.015614 Ang= 1.79 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') (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') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (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) = -573.628752495 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0038 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 -0.000543635 0.000000000 0.000296460 2 8 -0.005785329 -0.000000000 -0.004564546 3 6 -0.004315614 -0.000000000 0.003706548 4 6 -0.000780780 0.000000000 0.002980731 5 6 -0.000232451 0.000000000 0.000978486 6 6 -0.000334491 -0.000000000 -0.000600229 7 6 0.001227199 0.000000000 0.000852108 8 6 0.000303711 0.000000000 -0.002234220 9 6 0.000741712 -0.000000000 0.001628743 10 1 0.000034969 0.000000000 0.000248571 11 1 0.000113641 -0.000000000 0.000274495 12 6 -0.001265305 -0.000000000 -0.002704369 13 8 -0.002808387 -0.000000000 0.002184339 14 1 0.002909336 0.000000000 -0.000637315 15 1 -0.000149153 -0.000000000 -0.000130576 16 1 -0.000207434 -0.000000000 -0.000433974 17 8 0.010880994 -0.000000000 -0.003397160 18 1 -0.000244290 0.000000000 0.001558611 19 1 0.000227654 0.000216057 -0.000003351 20 1 0.000227654 -0.000216057 -0.000003351 ------------------------------------------------------------------- Cartesian Forces: Max 0.010880994 RMS 0.002129306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010995538 RMS 0.001740500 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.99D-03 DEPred=-8.54D-03 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 8.4853D-01 6.0409D-01 Trust test= 8.19D-01 RLast= 2.01D-01 DXMaxT set to 6.04D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00280 0.00369 Eigenvalues --- 0.00369 0.01254 0.01336 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.09917 0.10290 0.15691 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16242 Eigenvalues --- 0.21432 0.22013 0.22976 0.23793 0.24212 Eigenvalues --- 0.25000 0.25000 0.25124 0.25974 0.28334 Eigenvalues --- 0.29544 0.32594 0.34383 0.34798 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34824 Eigenvalues --- 0.37116 0.38284 0.38651 0.41701 0.41790 Eigenvalues --- 0.41791 0.44913 0.73416 0.81101 RFO step: Lambda=-5.23187999D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.06634. Iteration 1 RMS(Cart)= 0.01097461 RMS(Int)= 0.00008787 Iteration 2 RMS(Cart)= 0.00010971 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000361 ClnCor: largest displacement from symmetrization is 3.10D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72580 -0.00185 0.00249 -0.01007 -0.00757 2.71823 R2 2.05408 -0.00019 0.00007 -0.00071 -0.00064 2.05344 R3 2.05765 0.00028 0.00008 0.00064 0.00072 2.05837 R4 2.05765 0.00028 0.00008 0.00064 0.00072 2.05837 R5 2.53503 0.00670 0.00930 0.00443 0.01373 2.54875 R6 2.81534 0.00242 0.00095 0.00437 0.00532 2.82066 R7 2.27191 0.01100 0.00335 0.00862 0.01197 2.28387 R8 2.63785 -0.00076 0.00067 -0.00352 -0.00285 2.63500 R9 2.64825 -0.00057 0.00060 -0.00278 -0.00218 2.64607 R10 2.62335 -0.00132 0.00121 -0.00547 -0.00426 2.61909 R11 2.04460 0.00004 0.00029 -0.00050 -0.00021 2.04439 R12 2.63948 -0.00072 0.00113 -0.00366 -0.00253 2.63695 R13 2.05035 -0.00019 0.00009 -0.00084 -0.00075 2.04960 R14 2.64191 -0.00023 0.00068 -0.00220 -0.00153 2.64038 R15 2.80455 -0.00116 0.00227 -0.00851 -0.00624 2.79830 R16 2.61954 -0.00168 0.00142 -0.00651 -0.00510 2.61444 R17 2.04575 0.00004 0.00024 -0.00043 -0.00019 2.04556 R18 2.04301 -0.00016 0.00040 -0.00115 -0.00075 2.04226 R19 2.28139 0.00355 0.00350 -0.00057 0.00292 2.28431 R20 2.08867 0.00235 -0.00130 0.00795 0.00665 2.09532 A1 1.85267 -0.00242 -0.00003 -0.01736 -0.01741 1.83527 A2 1.92347 0.00027 -0.00051 0.00289 0.00237 1.92583 A3 1.92347 0.00027 -0.00051 0.00289 0.00237 1.92583 A4 1.92940 0.00081 0.00002 0.00465 0.00466 1.93406 A5 1.92940 0.00081 0.00002 0.00465 0.00466 1.93406 A6 1.90516 0.00023 0.00095 0.00199 0.00293 1.90809 A7 2.00516 0.00384 0.00015 0.01126 0.01141 2.01657 A8 1.96404 -0.00040 0.00374 -0.00825 -0.00451 1.95953 A9 2.14421 0.00362 -0.00163 0.01614 0.01451 2.15872 A10 2.17494 -0.00321 -0.00211 -0.00789 -0.01000 2.16493 A11 2.06345 -0.00193 0.00068 -0.00859 -0.00791 2.05554 A12 2.12607 0.00190 -0.00144 0.00908 0.00764 2.13370 A13 2.09366 0.00003 0.00076 -0.00049 0.00027 2.09394 A14 2.09107 0.00018 -0.00049 0.00095 0.00046 2.09153 A15 2.07890 -0.00058 0.00091 -0.00449 -0.00358 2.07532 A16 2.11322 0.00040 -0.00043 0.00354 0.00311 2.11633 A17 2.09976 -0.00016 -0.00014 -0.00038 -0.00052 2.09924 A18 2.09576 0.00004 -0.00037 0.00042 0.00006 2.09582 A19 2.08766 0.00012 0.00050 -0.00004 0.00046 2.08813 A20 2.09221 -0.00008 0.00045 -0.00062 -0.00017 2.09204 A21 2.08873 -0.00049 0.00023 -0.00218 -0.00195 2.08677 A22 2.10225 0.00057 -0.00068 0.00280 0.00212 2.10437 A23 2.09350 0.00017 -0.00034 0.00093 0.00059 2.09409 A24 2.07710 -0.00039 0.00086 -0.00342 -0.00256 2.07454 A25 2.11258 0.00022 -0.00052 0.00249 0.00197 2.11455 A26 2.09617 -0.00014 -0.00026 -0.00038 -0.00064 2.09553 A27 2.08455 0.00027 0.00050 0.00073 0.00122 2.08577 A28 2.10247 -0.00013 -0.00024 -0.00034 -0.00058 2.10189 A29 2.16760 0.00160 -0.00289 0.01124 0.00835 2.17595 A30 2.01965 -0.00271 0.00318 -0.01944 -0.01627 2.00338 A31 2.09593 0.00111 -0.00029 0.00821 0.00792 2.10385 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05188 -0.00032 -0.00026 -0.00310 -0.00336 -1.05525 D3 1.05188 0.00032 0.00026 0.00310 0.00336 1.05525 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.010996 0.000450 NO RMS Force 0.001741 0.000300 NO Maximum Displacement 0.056008 0.001800 NO RMS Displacement 0.010996 0.001200 NO Predicted change in Energy=-2.965288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086949 -0.000000 0.253744 2 8 0 0.106028 -0.000000 1.692042 3 6 0 1.330574 0.000000 2.257365 4 6 0 1.265263 0.000000 3.748562 5 6 0 2.469389 0.000000 4.451684 6 6 0 2.458602 0.000000 5.837604 7 6 0 1.248095 0.000000 6.531756 8 6 0 0.041773 -0.000000 5.826747 9 6 0 0.049510 -0.000000 4.443267 10 1 0 -0.879270 -0.000000 3.890709 11 1 0 -0.887689 -0.000000 6.381573 12 6 0 1.255029 0.000000 8.012538 13 8 0 0.264122 -0.000000 8.704864 14 1 0 2.263855 0.000000 8.472644 15 1 0 3.392861 0.000000 6.388531 16 1 0 3.398544 0.000000 3.897553 17 8 0 2.360680 0.000000 1.625281 18 1 0 -0.965580 -0.000000 -0.016364 19 1 0 0.585402 0.888562 -0.131549 20 1 0 0.585402 -0.888562 -0.131549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438425 0.000000 3 C 2.358198 1.348741 0.000000 4 C 3.688114 2.360742 1.492627 0.000000 5 C 4.826875 3.633332 2.472233 1.394381 0.000000 6 C 6.066649 4.766581 3.753740 2.405858 1.385962 7 C 6.384488 4.972640 4.275186 2.783246 2.412106 8 C 5.573187 4.135205 3.794931 2.411593 2.790003 9 C 4.189690 2.751805 2.533632 1.400239 2.419893 10 H 3.763123 2.409346 2.747948 2.149239 3.395321 11 H 6.204853 4.793660 4.682924 3.401168 3.872266 12 C 7.846228 6.424085 5.755669 4.263988 3.762227 13 O 8.452977 7.014604 6.535103 5.056403 4.790902 14 H 8.502308 7.115672 6.284959 4.828471 4.026210 15 H 6.968835 5.732389 4.617311 3.390591 2.145734 16 H 4.923820 3.962946 2.639454 2.138478 1.081846 17 O 2.655365 2.255640 1.208573 2.389197 2.828493 18 H 1.086635 2.016679 3.231433 4.376223 5.635819 19 H 1.089242 2.084424 2.655510 4.038195 5.034379 20 H 1.089242 2.084424 2.655510 4.038195 5.034379 6 7 8 9 10 6 C 0.000000 7 C 1.395412 0.000000 8 C 2.416854 1.397229 0.000000 9 C 2.783505 2.407985 1.383502 0.000000 10 H 3.864167 3.391284 2.143960 1.080718 0.000000 11 H 3.390216 2.141058 1.082465 2.152992 2.490878 12 C 2.485744 1.480798 2.499934 3.767356 4.641627 13 O 3.610668 2.385499 2.886693 4.266998 4.948074 14 H 2.642227 2.190620 3.455202 4.597739 5.556381 15 H 1.084601 2.149543 3.397851 3.868080 4.948759 16 H 2.155757 3.400508 3.871654 3.393204 4.277819 17 O 4.213461 5.031038 4.798922 3.644523 3.953408 18 H 6.781885 6.912179 5.929309 4.573698 3.908026 19 H 6.318956 6.754874 6.048666 4.691019 4.371883 20 H 6.318956 6.754874 6.048666 4.691019 4.371883 11 12 13 14 15 11 H 0.000000 12 C 2.692822 0.000000 13 O 2.593136 1.208806 0.000000 14 H 3.782170 1.108796 2.013171 0.000000 15 H 4.280556 2.684721 3.892866 2.370271 0.000000 16 H 4.954004 4.639802 5.738889 4.713701 2.490984 17 O 5.759706 6.482246 7.383499 6.848048 4.873802 18 H 6.398411 8.330328 8.807496 9.082539 7.747172 19 H 6.736489 8.219738 8.886785 8.811293 7.154216 20 H 6.736489 8.219738 8.886785 8.811293 7.154216 16 17 18 19 20 16 H 0.000000 17 O 2.498076 0.000000 18 H 5.862109 3.709312 0.000000 19 H 4.993693 2.650963 1.791188 0.000000 20 H 4.993693 2.650963 1.791188 1.777125 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(C9H6O3),X(H2)] Deg. of freedom 36 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 2.291302 -3.516887 -0.000000 2 8 0 1.786695 -2.169877 -0.000000 3 6 0 0.443095 -2.052228 -0.000000 4 6 0 0.000000 -0.626884 -0.000000 5 6 0 -1.371009 -0.372655 -0.000000 6 6 0 -1.829790 0.935172 -0.000000 7 6 0 -0.925549 1.997962 0.000000 8 6 0 0.448165 1.742700 0.000000 9 6 0 0.908990 0.438200 0.000000 10 1 0 1.969950 0.232490 0.000000 11 1 0 1.135079 2.579288 0.000000 12 6 0 -1.433103 3.389059 0.000000 13 8 0 -0.734893 4.375829 0.000000 14 1 0 -2.538107 3.480688 0.000000 15 1 0 -2.895354 1.137494 -0.000000 16 1 0 -2.057869 -1.208486 -0.000000 17 8 0 -0.312386 -2.995571 -0.000000 18 1 0 3.373144 -3.414936 -0.000000 19 1 0 1.952614 -4.048108 0.888562 20 1 0 1.952614 -4.048108 -0.888562 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0897333 0.4388788 0.3852246 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 288 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 264 symmetry adapted basis functions of A' symmetry. There are 108 symmetry adapted basis functions of A" symmetry. 372 basis functions, 568 primitive gaussians, 396 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 638.4417962143 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 372 RedAO= T EigKep= 1.73D-06 NBF= 264 108 NBsUse= 371 1.00D-06 EigRej= 8.23D-07 NBFU= 263 108 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199094/Gau-1592301.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 -0.000000 0.000000 0.003360 Ang= 0.38 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') (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') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (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) = -573.628994114 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0038 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 -0.000601787 -0.000000000 0.000121307 2 8 0.002306628 0.000000000 0.000130785 3 6 -0.000593440 -0.000000000 0.000215530 4 6 -0.000292364 0.000000000 0.000091433 5 6 0.000737651 0.000000000 -0.000057593 6 6 0.000551601 0.000000000 0.000450863 7 6 -0.000140791 0.000000000 0.000500464 8 6 -0.000359344 0.000000000 -0.000303575 9 6 -0.000212476 -0.000000000 -0.000434166 10 1 -0.000196995 0.000000000 -0.000075331 11 1 -0.000130812 -0.000000000 0.000142219 12 6 -0.000027428 -0.000000000 0.000161249 13 8 -0.000270020 -0.000000000 0.000223784 14 1 0.000507824 0.000000000 0.000160877 15 1 0.000075813 0.000000000 0.000099799 16 1 -0.000011092 0.000000000 -0.000147924 17 8 -0.001539648 -0.000000000 -0.000390497 18 1 0.000054317 0.000000000 -0.000640592 19 1 0.000071182 0.000084647 -0.000124316 20 1 0.000071182 -0.000084647 -0.000124316 ------------------------------------------------------------------- Cartesian Forces: Max 0.002306628 RMS 0.000438404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002064144 RMS 0.000446370 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.42D-04 DEPred=-2.97D-04 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 1.0160D+00 1.3382D-01 Trust test= 8.15D-01 RLast= 4.46D-02 DXMaxT set to 6.04D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00281 0.00369 Eigenvalues --- 0.00369 0.01254 0.01336 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.09945 0.10387 0.14782 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16659 Eigenvalues --- 0.20752 0.22026 0.22971 0.23800 0.24189 Eigenvalues --- 0.24968 0.25000 0.25785 0.26583 0.28140 Eigenvalues --- 0.29931 0.33304 0.34306 0.34807 0.34811 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35000 Eigenvalues --- 0.38267 0.38601 0.39651 0.41636 0.41789 Eigenvalues --- 0.41857 0.47547 0.73560 0.83186 RFO step: Lambda=-2.87503624D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.15238. Iteration 1 RMS(Cart)= 0.00595862 RMS(Int)= 0.00000997 Iteration 2 RMS(Cart)= 0.00001717 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 2.49D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71823 0.00077 0.00115 0.00037 0.00152 2.71975 R2 2.05344 0.00011 0.00010 0.00011 0.00021 2.05365 R3 2.05837 0.00015 -0.00011 0.00049 0.00038 2.05875 R4 2.05837 0.00015 -0.00011 0.00049 0.00038 2.05875 R5 2.54875 -0.00146 -0.00209 -0.00088 -0.00297 2.54578 R6 2.82066 0.00080 -0.00081 0.00308 0.00227 2.82293 R7 2.28387 -0.00111 -0.00182 0.00102 -0.00080 2.28307 R8 2.63500 0.00098 0.00043 0.00122 0.00165 2.63665 R9 2.64607 0.00031 0.00033 0.00005 0.00039 2.64645 R10 2.61909 0.00077 0.00065 0.00057 0.00122 2.62030 R11 2.04439 0.00007 0.00003 0.00009 0.00012 2.04452 R12 2.63695 0.00059 0.00039 0.00062 0.00101 2.63795 R13 2.04960 0.00012 0.00011 0.00010 0.00021 2.04981 R14 2.64038 0.00096 0.00023 0.00147 0.00170 2.64208 R15 2.79830 0.00055 0.00095 0.00023 0.00118 2.79948 R16 2.61444 0.00066 0.00078 0.00016 0.00094 2.61538 R17 2.04556 0.00019 0.00003 0.00038 0.00041 2.04597 R18 2.04226 0.00021 0.00011 0.00033 0.00045 2.04271 R19 2.28431 0.00035 -0.00045 0.00090 0.00046 2.28477 R20 2.09532 0.00053 -0.00101 0.00251 0.00150 2.09682 A1 1.83527 0.00099 0.00265 0.00174 0.00440 1.83966 A2 1.92583 -0.00007 -0.00036 -0.00014 -0.00050 1.92534 A3 1.92583 -0.00007 -0.00036 -0.00014 -0.00050 1.92534 A4 1.93406 -0.00032 -0.00071 -0.00028 -0.00098 1.93307 A5 1.93406 -0.00032 -0.00071 -0.00028 -0.00098 1.93307 A6 1.90809 -0.00018 -0.00045 -0.00083 -0.00128 1.90681 A7 2.01657 -0.00009 -0.00174 0.00152 -0.00022 2.01635 A8 1.95953 0.00153 0.00069 0.00423 0.00492 1.96445 A9 2.15872 -0.00206 -0.00221 -0.00405 -0.00626 2.15246 A10 2.16493 0.00054 0.00152 -0.00018 0.00134 2.16628 A11 2.05554 -0.00010 0.00121 -0.00193 -0.00073 2.05482 A12 2.13370 0.00013 -0.00116 0.00185 0.00069 2.13439 A13 2.09394 -0.00002 -0.00004 0.00008 0.00004 2.09398 A14 2.09153 0.00012 -0.00007 0.00044 0.00036 2.09190 A15 2.07532 -0.00019 0.00054 -0.00153 -0.00099 2.07433 A16 2.11633 0.00008 -0.00047 0.00110 0.00062 2.11696 A17 2.09924 -0.00008 0.00008 -0.00036 -0.00028 2.09896 A18 2.09582 0.00009 -0.00001 0.00032 0.00031 2.09613 A19 2.08813 -0.00001 -0.00007 0.00004 -0.00003 2.08809 A20 2.09204 -0.00016 0.00003 -0.00049 -0.00047 2.09158 A21 2.08677 -0.00031 0.00030 -0.00142 -0.00112 2.08565 A22 2.10437 0.00048 -0.00032 0.00191 0.00159 2.10596 A23 2.09409 0.00023 -0.00009 0.00087 0.00078 2.09487 A24 2.07454 -0.00017 0.00039 -0.00112 -0.00073 2.07381 A25 2.11455 -0.00006 -0.00030 0.00026 -0.00005 2.11450 A26 2.09553 -0.00008 0.00010 -0.00054 -0.00044 2.09508 A27 2.08577 0.00008 -0.00019 0.00067 0.00049 2.08626 A28 2.10189 0.00000 0.00009 -0.00013 -0.00004 2.10184 A29 2.17595 0.00009 -0.00127 0.00181 0.00054 2.17650 A30 2.00338 -0.00011 0.00248 -0.00348 -0.00100 2.00238 A31 2.10385 0.00002 -0.00121 0.00166 0.00046 2.10431 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05525 0.00016 0.00051 0.00061 0.00112 -1.05412 D3 1.05525 -0.00016 -0.00051 -0.00061 -0.00112 1.05412 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002064 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.027229 0.001800 NO RMS Displacement 0.005962 0.001200 NO Predicted change in Energy=-2.226851D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091043 -0.000000 0.248606 2 8 0 0.103809 -0.000000 1.687780 3 6 0 1.324559 0.000000 2.257546 4 6 0 1.260300 0.000000 3.749993 5 6 0 2.466214 0.000000 4.451785 6 6 0 2.457964 0.000000 5.838366 7 6 0 1.248078 0.000000 6.534667 8 6 0 0.040211 -0.000000 5.830522 9 6 0 0.045362 -0.000000 4.446533 10 1 0 -0.884676 -0.000000 3.895631 11 1 0 -0.888421 -0.000000 6.387154 12 6 0 1.258986 0.000000 8.016049 13 8 0 0.270118 -0.000000 8.711706 14 1 0 2.270221 0.000000 8.472765 15 1 0 3.393158 0.000000 6.387923 16 1 0 3.394060 0.000000 3.895338 17 8 0 2.352984 0.000000 1.623541 18 1 0 -0.959178 -0.000000 -0.030773 19 1 0 0.592374 0.888325 -0.134066 20 1 0 0.592374 -0.888325 -0.134066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439231 0.000000 3 C 2.357415 1.347169 0.000000 4 C 3.691459 2.364359 1.493829 0.000000 5 C 4.827852 3.636025 2.473471 1.395256 0.000000 6 C 6.070234 4.771731 3.755912 2.407426 1.386606 7 C 6.391658 4.980127 4.277805 2.784701 2.412935 8 C 5.582148 4.143231 3.796802 2.411892 2.790413 9 C 4.198175 2.759372 2.535351 1.400443 2.420857 10 H 3.775291 2.419031 2.750280 2.149915 3.396729 11 H 6.216198 4.802982 4.685182 3.401709 3.872883 12 C 7.854761 6.432840 5.758876 4.266057 3.763160 13 O 8.464994 7.025895 6.539726 5.059551 4.792678 14 H 8.507974 7.122455 6.286750 4.829547 4.025754 15 H 6.971024 5.736825 4.619428 3.392309 2.146592 16 H 4.920221 3.962204 2.639166 2.138704 1.081911 17 O 2.647040 2.250092 1.208148 2.390764 2.830510 18 H 1.086746 2.020734 3.232933 4.384093 5.641510 19 H 1.089446 2.084931 2.654247 4.039945 5.032934 20 H 1.089446 2.084931 2.654247 4.039945 5.032934 6 7 8 9 10 6 C 0.000000 7 C 1.395944 0.000000 8 C 2.417766 1.398128 0.000000 9 C 2.785291 2.409737 1.383999 0.000000 10 H 3.866195 3.393104 2.144579 1.080955 0.000000 11 H 3.391085 2.141585 1.082679 2.153593 2.491525 12 C 2.485930 1.481422 2.502387 3.770190 4.644689 13 O 3.611475 2.386609 2.890342 4.271091 4.952588 14 H 2.641081 2.191119 3.457513 4.600059 5.559095 15 H 1.084712 2.150094 3.398963 3.869978 4.950897 16 H 2.156765 3.401661 3.872111 3.393757 4.278736 17 O 4.216132 5.033883 4.800793 3.646148 3.955355 18 H 6.791440 6.926542 5.945886 4.588613 3.927111 19 H 6.319770 6.759517 6.055602 4.697896 4.382836 20 H 6.319770 6.759517 6.055602 4.697896 4.382836 11 12 13 14 15 11 H 0.000000 12 C 2.695303 0.000000 13 O 2.597259 1.209049 0.000000 14 H 3.785075 1.109588 2.014325 0.000000 15 H 4.281579 2.684303 3.892730 2.368028 0.000000 16 H 4.954673 4.640991 5.740768 4.713370 2.492585 17 O 5.761832 6.485444 7.387856 6.849724 4.876607 18 H 6.418317 8.346951 8.828482 9.096108 7.755159 19 H 6.745975 8.225440 8.896103 8.813730 7.153310 20 H 6.745975 8.225440 8.896103 8.813730 7.153310 16 17 18 19 20 16 H 0.000000 17 O 2.498980 0.000000 18 H 5.862169 3.702320 0.000000 19 H 4.987450 2.641600 1.790839 0.000000 20 H 4.987450 2.641600 1.790839 1.776650 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(C9H6O3),X(H2)] Deg. of freedom 36 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 2.269008 -3.536659 0.000000 2 8 0 1.777483 -2.183963 0.000000 3 6 0 0.436650 -2.053465 -0.000000 4 6 0 -0.000000 -0.624877 -0.000000 5 6 0 -1.370832 -0.364954 -0.000000 6 6 0 -1.825019 0.945157 -0.000000 7 6 0 -0.916244 2.004773 0.000000 8 6 0 0.457214 1.743282 0.000000 9 6 0 0.913459 0.436647 0.000000 10 1 0 1.973905 0.227080 0.000000 11 1 0 1.147338 2.577503 0.000000 12 6 0 -1.420080 3.397884 0.000000 13 8 0 -0.719479 4.383257 0.000000 14 1 0 -2.525703 3.491595 -0.000000 15 1 0 -2.889878 1.151738 -0.000000 16 1 0 -2.060276 -1.198739 -0.000000 17 8 0 -0.321787 -2.993887 -0.000000 18 1 0 3.352308 -3.450175 0.000000 19 1 0 1.923814 -4.064496 0.888325 20 1 0 1.923814 -4.064496 -0.888325 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1004997 0.4378247 0.3845780 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 288 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 264 symmetry adapted basis functions of A' symmetry. There are 108 symmetry adapted basis functions of A" symmetry. 372 basis functions, 568 primitive gaussians, 396 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 638.1887599544 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 372 RedAO= T EigKep= 1.74D-06 NBF= 264 108 NBsUse= 371 1.00D-06 EigRej= 8.26D-07 NBFU= 263 108 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199094/Gau-1592301.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.000000 0.002444 Ang= 0.28 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') (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') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (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) = -573.629015887 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0038 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 -0.000104857 0.000000000 0.000062629 2 8 0.000155053 0.000000000 0.000260860 3 6 -0.000356082 0.000000000 -0.000076720 4 6 -0.000047836 -0.000000000 -0.000105344 5 6 0.000185612 -0.000000000 -0.000035961 6 6 0.000119956 -0.000000000 0.000036141 7 6 -0.000221834 -0.000000000 0.000076259 8 6 0.000008412 -0.000000000 -0.000016046 9 6 0.000027113 0.000000000 -0.000245208 10 1 -0.000078963 0.000000000 -0.000047064 11 1 -0.000037472 -0.000000000 0.000039193 12 6 -0.000133197 -0.000000000 0.000185632 13 8 0.000167443 0.000000000 -0.000124539 14 1 0.000053265 -0.000000000 0.000022818 15 1 0.000013749 -0.000000000 0.000018703 16 1 -0.000009749 -0.000000000 -0.000061157 17 8 0.000217038 -0.000000000 0.000081273 18 1 0.000020027 0.000000000 -0.000048092 19 1 0.000011162 -0.000011177 -0.000011687 20 1 0.000011162 0.000011177 -0.000011687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356082 RMS 0.000099398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326927 RMS 0.000081026 Search for a local minimum. Step number 5 out of a maximum of 98 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= -2.18D-05 DEPred=-2.23D-05 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 1.0160D+00 3.4416D-02 Trust test= 9.78D-01 RLast= 1.15D-02 DXMaxT set to 6.04D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00280 0.00369 Eigenvalues --- 0.00369 0.01254 0.01336 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.09884 0.10361 0.14500 0.15954 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16020 0.16382 Eigenvalues --- 0.20609 0.22007 0.22810 0.23738 0.23982 Eigenvalues --- 0.24744 0.25159 0.25708 0.27466 0.28722 Eigenvalues --- 0.31545 0.33662 0.34684 0.34771 0.34810 Eigenvalues --- 0.34813 0.34813 0.34813 0.34834 0.35645 Eigenvalues --- 0.38190 0.38471 0.39195 0.41660 0.41728 Eigenvalues --- 0.41812 0.45765 0.74677 0.84091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.79353847D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99855 0.00145 Iteration 1 RMS(Cart)= 0.00091458 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.74D-11 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71975 0.00001 -0.00000 0.00007 0.00007 2.71982 R2 2.05365 -0.00001 -0.00000 -0.00001 -0.00001 2.05364 R3 2.05875 -0.00000 -0.00000 0.00002 0.00002 2.05877 R4 2.05875 -0.00000 -0.00000 0.00002 0.00002 2.05877 R5 2.54578 -0.00019 0.00000 -0.00068 -0.00068 2.54510 R6 2.82293 -0.00026 -0.00000 -0.00072 -0.00072 2.82221 R7 2.28307 0.00014 0.00000 0.00016 0.00016 2.28323 R8 2.63665 0.00011 -0.00000 0.00032 0.00032 2.63697 R9 2.64645 -0.00006 -0.00000 -0.00014 -0.00014 2.64631 R10 2.62030 0.00011 -0.00000 0.00030 0.00030 2.62060 R11 2.04452 0.00002 -0.00000 0.00007 0.00007 2.04458 R12 2.63795 0.00019 -0.00000 0.00049 0.00049 2.63844 R13 2.04981 0.00002 -0.00000 0.00007 0.00007 2.04988 R14 2.64208 0.00010 -0.00000 0.00032 0.00031 2.64239 R15 2.79948 0.00008 -0.00000 0.00032 0.00032 2.79980 R16 2.61538 0.00013 -0.00000 0.00030 0.00030 2.61568 R17 2.04597 0.00005 -0.00000 0.00016 0.00016 2.04613 R18 2.04271 0.00009 -0.00000 0.00027 0.00027 2.04298 R19 2.28477 -0.00021 -0.00000 -0.00027 -0.00027 2.28451 R20 2.09682 0.00006 -0.00000 0.00027 0.00027 2.09709 A1 1.83966 0.00008 -0.00001 0.00075 0.00074 1.84040 A2 1.92534 -0.00000 0.00000 -0.00005 -0.00005 1.92528 A3 1.92534 -0.00000 0.00000 -0.00005 -0.00005 1.92528 A4 1.93307 -0.00002 0.00000 -0.00012 -0.00012 1.93295 A5 1.93307 -0.00002 0.00000 -0.00012 -0.00012 1.93295 A6 1.90681 -0.00003 0.00000 -0.00036 -0.00036 1.90645 A7 2.01635 0.00008 0.00000 0.00036 0.00036 2.01671 A8 1.96445 -0.00024 -0.00001 -0.00067 -0.00068 1.96377 A9 2.15246 0.00033 0.00001 0.00100 0.00100 2.15346 A10 2.16628 -0.00009 -0.00000 -0.00032 -0.00032 2.16595 A11 2.05482 0.00006 0.00000 0.00017 0.00017 2.05499 A12 2.13439 -0.00020 -0.00000 -0.00067 -0.00067 2.13372 A13 2.09398 0.00014 -0.00000 0.00050 0.00050 2.09448 A14 2.09190 -0.00008 -0.00000 -0.00028 -0.00028 2.09161 A15 2.07433 -0.00002 0.00000 -0.00027 -0.00026 2.07407 A16 2.11696 0.00010 -0.00000 0.00055 0.00055 2.11751 A17 2.09896 -0.00001 0.00000 -0.00003 -0.00003 2.09894 A18 2.09613 0.00002 -0.00000 0.00008 0.00008 2.09621 A19 2.08809 -0.00000 0.00000 -0.00005 -0.00005 2.08804 A20 2.09158 -0.00001 0.00000 -0.00002 -0.00002 2.09156 A21 2.08565 -0.00012 0.00000 -0.00053 -0.00053 2.08512 A22 2.10596 0.00012 -0.00000 0.00055 0.00055 2.10651 A23 2.09487 0.00001 -0.00000 0.00010 0.00010 2.09497 A24 2.07381 -0.00002 0.00000 -0.00016 -0.00016 2.07364 A25 2.11450 0.00001 0.00000 0.00007 0.00007 2.11457 A26 2.09508 -0.00005 0.00000 -0.00027 -0.00027 2.09482 A27 2.08626 0.00003 -0.00000 0.00015 0.00015 2.08641 A28 2.10184 0.00003 0.00000 0.00012 0.00012 2.10196 A29 2.17650 -0.00001 -0.00000 0.00004 0.00004 2.17653 A30 2.00238 0.00000 0.00000 -0.00012 -0.00012 2.00226 A31 2.10431 0.00000 -0.00000 0.00008 0.00008 2.10439 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05412 0.00002 -0.00000 0.00026 0.00026 -1.05386 D3 1.05412 -0.00002 0.00000 -0.00026 -0.00026 1.05386 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.003180 0.001800 NO RMS Displacement 0.000915 0.001200 YES Predicted change in Energy=-8.967754D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090211 -0.000000 0.249671 2 8 0 0.104478 -0.000000 1.688866 3 6 0 1.325288 0.000000 2.257652 4 6 0 1.261043 0.000000 3.749718 5 6 0 2.466980 0.000000 4.451804 6 6 0 2.458098 0.000000 5.838539 7 6 0 1.247654 0.000000 6.534385 8 6 0 0.039995 -0.000000 5.829554 9 6 0 0.045705 -0.000000 4.445406 10 1 0 -0.884170 -0.000000 3.893948 11 1 0 -0.888897 -0.000000 6.385918 12 6 0 1.258632 0.000000 8.015935 13 8 0 0.269937 -0.000000 8.711595 14 1 0 2.270071 0.000000 8.472544 15 1 0 3.393029 0.000000 6.388613 16 1 0 3.394806 0.000000 3.895253 17 8 0 2.353990 0.000000 1.623937 18 1 0 -0.960090 -0.000000 -0.029387 19 1 0 0.591389 0.888220 -0.133476 20 1 0 0.591389 -0.888220 -0.133476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439266 0.000000 3 C 2.357414 1.346809 0.000000 4 C 3.690687 2.363208 1.493449 0.000000 5 C 4.827727 3.635277 2.473411 1.395424 0.000000 6 C 6.069788 4.770672 3.755797 2.407512 1.386764 7 C 6.390407 4.978544 4.277438 2.784700 2.413276 8 C 5.580109 4.141190 3.796112 2.411779 2.790780 9 C 4.195971 2.757166 2.534483 1.400367 2.421284 10 H 3.772291 2.416570 2.749395 2.150056 3.397265 11 H 6.213870 4.800947 4.684571 3.401734 3.873333 12 C 7.853666 6.431475 5.758669 4.266218 3.763395 13 O 8.463833 7.024678 6.539660 5.059893 4.792997 14 H 8.506904 7.120960 6.286295 4.829412 4.025559 15 H 6.971027 5.736043 4.619567 3.392511 2.146811 16 H 4.920429 3.961616 2.639061 2.138721 1.081948 17 O 2.648264 2.250449 1.208231 2.390289 2.830123 18 H 1.086741 2.021311 3.233187 4.383499 5.641443 19 H 1.089457 2.084934 2.654248 4.039377 5.033047 20 H 1.089457 2.084934 2.654248 4.039377 5.033047 6 7 8 9 10 6 C 0.000000 7 C 1.396201 0.000000 8 C 2.418120 1.398294 0.000000 9 C 2.785760 2.410086 1.384160 0.000000 10 H 3.866806 3.393609 2.144913 1.081098 0.000000 11 H 3.391460 2.141703 1.082765 2.153850 2.491974 12 C 2.485915 1.481591 2.503066 3.770924 4.645684 13 O 3.611440 2.386666 2.891199 4.272078 4.953957 14 H 2.640707 2.191300 3.458126 4.600613 5.559926 15 H 1.084747 2.150322 3.399321 3.870482 4.951544 16 H 2.157263 3.402247 3.872503 3.393987 4.278977 17 O 4.215888 5.033536 4.800187 3.645390 3.954572 18 H 6.790918 6.925117 5.943683 4.586436 3.924070 19 H 6.319691 6.758697 6.053982 4.696048 4.380223 20 H 6.319691 6.758697 6.053982 4.696048 4.380223 11 12 13 14 15 11 H 0.000000 12 C 2.696077 0.000000 13 O 2.598397 1.208909 0.000000 14 H 3.785906 1.109730 2.014369 0.000000 15 H 4.281926 2.683995 3.892293 2.367235 0.000000 16 H 4.955151 4.641472 5.741251 4.713451 2.493361 17 O 5.761318 6.485172 7.387705 6.849121 4.876653 18 H 6.415701 8.345654 8.827103 9.094876 7.755022 19 H 6.744085 8.224783 8.895367 8.813086 7.153724 20 H 6.744085 8.224783 8.895367 8.813086 7.153724 16 17 18 19 20 16 H 0.000000 17 O 2.498435 0.000000 18 H 5.862416 3.703593 0.000000 19 H 4.987859 2.642763 1.790769 0.000000 20 H 4.987859 2.642763 1.790769 1.776440 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(C9H6O3),X(H2)] Deg. of freedom 36 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 2.272070 -3.533768 0.000000 2 8 0 1.778182 -2.181895 0.000000 3 6 0 0.437529 -2.053275 0.000000 4 6 0 -0.000000 -0.625354 0.000000 5 6 0 -1.371132 -0.366116 -0.000000 6 6 0 -1.825687 0.944034 -0.000000 7 6 0 -0.916971 2.004040 -0.000000 8 6 0 0.456701 1.742789 -0.000000 9 6 0 0.913382 0.436136 0.000000 10 1 0 1.974005 0.226728 0.000000 11 1 0 1.146578 2.577324 -0.000000 12 6 0 -1.421898 3.396936 -0.000000 13 8 0 -0.722148 4.382741 -0.000000 14 1 0 -2.527743 3.489708 -0.000000 15 1 0 -2.890614 1.150450 -0.000000 16 1 0 -2.059944 -1.200472 -0.000000 17 8 0 -0.320611 -2.994044 0.000000 18 1 0 3.355277 -3.446202 0.000000 19 1 0 1.927546 -4.062242 0.888220 20 1 0 1.927546 -4.062242 -0.888220 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0988641 0.4379505 0.3846496 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 288 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 264 symmetry adapted basis functions of A' symmetry. There are 108 symmetry adapted basis functions of A" symmetry. 372 basis functions, 568 primitive gaussians, 396 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 638.2041196575 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 372 RedAO= T EigKep= 1.74D-06 NBF= 264 108 NBsUse= 371 1.00D-06 EigRej= 8.26D-07 NBFU= 263 108 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199094/Gau-1592301.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000317 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') (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') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (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) = -573.629016633 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0038 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 0.000016175 -0.000000000 0.000007663 2 8 -0.000032367 -0.000000000 -0.000081576 3 6 -0.000055133 -0.000000000 0.000012657 4 6 0.000043413 0.000000000 0.000054491 5 6 0.000005977 0.000000000 0.000068534 6 6 -0.000006211 -0.000000000 -0.000046801 7 6 -0.000089502 0.000000000 -0.000050602 8 6 0.000058473 -0.000000000 0.000046249 9 6 0.000004328 0.000000000 -0.000007226 10 1 0.000020749 0.000000000 0.000022100 11 1 0.000003179 -0.000000000 0.000003708 12 6 0.000008995 -0.000000000 0.000011514 13 8 0.000012190 0.000000000 -0.000012424 14 1 -0.000012213 0.000000000 -0.000013555 15 1 -0.000009309 -0.000000000 0.000003825 16 1 -0.000017669 0.000000000 -0.000009875 17 8 0.000042101 0.000000000 -0.000037605 18 1 0.000006442 -0.000000000 0.000025432 19 1 0.000000191 0.000000856 0.000001746 20 1 0.000000191 -0.000000856 0.000001746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089502 RMS 0.000027515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097749 RMS 0.000020099 Search for a local minimum. Step number 6 out of a maximum of 98 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 6 DE= -7.46D-07 DEPred=-8.97D-07 R= 8.32D-01 Trust test= 8.32D-01 RLast= 2.55D-03 DXMaxT set to 6.04D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00280 0.00369 Eigenvalues --- 0.00369 0.01254 0.01336 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.09929 0.10357 0.14094 0.15776 0.15998 Eigenvalues --- 0.16000 0.16000 0.16003 0.16015 0.16821 Eigenvalues --- 0.20675 0.22017 0.22552 0.23383 0.23776 Eigenvalues --- 0.24392 0.25201 0.25632 0.27352 0.28872 Eigenvalues --- 0.32408 0.34197 0.34695 0.34765 0.34809 Eigenvalues --- 0.34812 0.34813 0.34813 0.34982 0.36693 Eigenvalues --- 0.38267 0.38906 0.40561 0.41486 0.41705 Eigenvalues --- 0.42685 0.47586 0.73926 0.83171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-9.02427103D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92850 0.07318 -0.00169 Iteration 1 RMS(Cart)= 0.00014310 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.22D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71982 -0.00004 -0.00000 -0.00010 -0.00010 2.71972 R2 2.05364 -0.00001 0.00000 -0.00003 -0.00003 2.05361 R3 2.05877 -0.00000 -0.00000 0.00000 0.00000 2.05878 R4 2.05877 -0.00000 -0.00000 0.00000 0.00000 2.05878 R5 2.54510 0.00003 0.00004 -0.00001 0.00003 2.54513 R6 2.82221 0.00007 0.00006 0.00012 0.00018 2.82239 R7 2.28323 0.00006 -0.00001 0.00008 0.00007 2.28330 R8 2.63697 -0.00002 -0.00002 -0.00000 -0.00002 2.63695 R9 2.64631 0.00000 0.00001 -0.00001 -0.00000 2.64631 R10 2.62060 -0.00005 -0.00002 -0.00008 -0.00010 2.62050 R11 2.04458 -0.00001 -0.00000 -0.00002 -0.00002 2.04456 R12 2.63844 -0.00001 -0.00003 0.00003 -0.00000 2.63844 R13 2.04988 -0.00001 -0.00000 -0.00001 -0.00001 2.04986 R14 2.64239 -0.00010 -0.00002 -0.00018 -0.00020 2.64220 R15 2.79980 -0.00001 -0.00002 -0.00001 -0.00004 2.79977 R16 2.61568 -0.00000 -0.00002 0.00002 0.00000 2.61569 R17 2.04613 -0.00000 -0.00001 0.00002 0.00000 2.04613 R18 2.04298 -0.00003 -0.00002 -0.00004 -0.00006 2.04292 R19 2.28451 -0.00002 0.00002 -0.00005 -0.00003 2.28447 R20 2.09709 -0.00002 -0.00002 -0.00001 -0.00003 2.09706 A1 1.84040 -0.00004 -0.00005 -0.00014 -0.00019 1.84021 A2 1.92528 0.00000 0.00000 0.00003 0.00003 1.92531 A3 1.92528 0.00000 0.00000 0.00003 0.00003 1.92531 A4 1.93295 0.00001 0.00001 0.00004 0.00004 1.93300 A5 1.93295 0.00001 0.00001 0.00004 0.00004 1.93300 A6 1.90645 0.00001 0.00002 0.00002 0.00004 1.90649 A7 2.01671 -0.00001 -0.00003 -0.00000 -0.00003 2.01669 A8 1.96377 0.00006 0.00006 0.00011 0.00017 1.96394 A9 2.15346 -0.00004 -0.00008 -0.00002 -0.00010 2.15336 A10 2.16595 -0.00002 0.00003 -0.00009 -0.00007 2.16589 A11 2.05499 0.00001 -0.00001 0.00006 0.00004 2.05503 A12 2.13372 0.00001 0.00005 -0.00006 -0.00001 2.13372 A13 2.09448 -0.00002 -0.00004 0.00000 -0.00003 2.09444 A14 2.09161 -0.00000 0.00002 -0.00005 -0.00003 2.09158 A15 2.07407 -0.00002 0.00002 -0.00012 -0.00011 2.07396 A16 2.11751 0.00002 -0.00004 0.00017 0.00013 2.11764 A17 2.09894 0.00001 0.00000 0.00003 0.00003 2.09897 A18 2.09621 0.00000 -0.00001 0.00004 0.00003 2.09624 A19 2.08804 -0.00001 0.00000 -0.00007 -0.00006 2.08798 A20 2.09156 0.00002 0.00000 0.00004 0.00004 2.09160 A21 2.08512 -0.00003 0.00004 -0.00015 -0.00012 2.08501 A22 2.10651 0.00001 -0.00004 0.00011 0.00008 2.10658 A23 2.09497 -0.00001 -0.00001 -0.00005 -0.00005 2.09492 A24 2.07364 0.00000 0.00001 -0.00002 -0.00001 2.07363 A25 2.11457 0.00001 -0.00000 0.00007 0.00006 2.11463 A26 2.09482 0.00001 0.00002 0.00002 0.00004 2.09486 A27 2.08641 0.00000 -0.00001 0.00004 0.00003 2.08643 A28 2.10196 -0.00001 -0.00001 -0.00006 -0.00007 2.10189 A29 2.17653 0.00000 -0.00000 0.00001 0.00001 2.17655 A30 2.00226 -0.00001 0.00001 -0.00006 -0.00006 2.00220 A31 2.10439 0.00001 -0.00000 0.00005 0.00005 2.10444 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05386 -0.00001 -0.00002 -0.00003 -0.00004 -1.05391 D3 1.05386 0.00001 0.00002 0.00003 0.00004 1.05391 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000380 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-4.512137D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4393 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0895 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0895 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3468 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4934 -DE/DX = 0.0001 ! ! R7 R(3,17) 1.2082 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3954 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4004 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3868 -DE/DX = -0.0001 ! ! R11 R(5,16) 1.0819 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3962 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0847 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3983 -DE/DX = -0.0001 ! ! R15 R(7,12) 1.4816 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3842 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0828 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0811 -DE/DX = 0.0 ! ! R19 R(12,13) 1.2089 -DE/DX = 0.0 ! ! R20 R(12,14) 1.1097 -DE/DX = 0.0 ! ! A1 A(2,1,18) 105.4473 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.3106 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.3106 -DE/DX = 0.0 ! ! A4 A(18,1,19) 110.7501 -DE/DX = 0.0 ! ! A5 A(18,1,20) 110.7501 -DE/DX = 0.0 ! ! A6 A(19,1,20) 109.2315 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.5491 -DE/DX = 0.0 ! ! A8 A(2,3,4) 112.5157 -DE/DX = 0.0001 ! ! A9 A(2,3,17) 123.3843 -DE/DX = 0.0 ! ! A10 A(4,3,17) 124.1 -DE/DX = 0.0 ! ! A11 A(3,4,5) 117.7421 -DE/DX = 0.0 ! ! A12 A(3,4,9) 122.2534 -DE/DX = 0.0 ! ! A13 A(5,4,9) 120.0046 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.8406 -DE/DX = 0.0 ! ! A15 A(4,5,16) 118.8353 -DE/DX = 0.0 ! ! A16 A(6,5,16) 121.3241 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.2602 -DE/DX = 0.0 ! ! A18 A(5,6,15) 120.1038 -DE/DX = 0.0 ! ! A19 A(7,6,15) 119.636 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.8375 -DE/DX = 0.0 ! ! A21 A(6,7,12) 119.4687 -DE/DX = 0.0 ! ! A22 A(8,7,12) 120.6938 -DE/DX = 0.0 ! ! A23 A(7,8,9) 120.0329 -DE/DX = 0.0 ! ! A24 A(7,8,11) 118.811 -DE/DX = 0.0 ! ! A25 A(9,8,11) 121.1561 -DE/DX = 0.0 ! ! A26 A(4,9,8) 120.0242 -DE/DX = 0.0 ! ! A27 A(4,9,10) 119.5423 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.4335 -DE/DX = 0.0 ! ! A29 A(7,12,13) 124.7062 -DE/DX = 0.0 ! ! A30 A(7,12,14) 114.7211 -DE/DX = 0.0 ! ! A31 A(13,12,14) 120.5727 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(19,1,2,3) -60.3819 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 60.3819 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,17) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D8 D(17,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(17,3,4,9) 180.0 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D11 D(3,4,5,16) 0.0 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D13 D(9,4,5,16) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,15) 180.0 -DE/DX = 0.0 ! ! D20 D(16,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(16,5,6,15) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D24 D(15,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(15,6,7,12) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D28 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D29 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D30 D(6,7,12,13) 180.0 -DE/DX = 0.0 ! ! D31 D(6,7,12,14) 0.0 -DE/DX = 0.0 ! ! D32 D(8,7,12,13) 0.0 -DE/DX = 0.0 ! ! D33 D(8,7,12,14) 180.0 -DE/DX = 0.0 ! ! D34 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D36 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D37 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090211 -0.000000 0.249671 2 8 0 0.104478 -0.000000 1.688866 3 6 0 1.325288 0.000000 2.257652 4 6 0 1.261043 0.000000 3.749718 5 6 0 2.466980 0.000000 4.451804 6 6 0 2.458098 0.000000 5.838539 7 6 0 1.247654 0.000000 6.534385 8 6 0 0.039995 -0.000000 5.829554 9 6 0 0.045705 -0.000000 4.445406 10 1 0 -0.884170 -0.000000 3.893948 11 1 0 -0.888897 -0.000000 6.385918 12 6 0 1.258632 0.000000 8.015935 13 8 0 0.269937 -0.000000 8.711595 14 1 0 2.270071 0.000000 8.472544 15 1 0 3.393029 0.000000 6.388613 16 1 0 3.394806 0.000000 3.895253 17 8 0 2.353990 0.000000 1.623937 18 1 0 -0.960090 -0.000000 -0.029387 19 1 0 0.591389 0.888220 -0.133476 20 1 0 0.591389 -0.888220 -0.133476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439266 0.000000 3 C 2.357414 1.346809 0.000000 4 C 3.690687 2.363208 1.493449 0.000000 5 C 4.827727 3.635277 2.473411 1.395424 0.000000 6 C 6.069788 4.770672 3.755797 2.407512 1.386764 7 C 6.390407 4.978544 4.277438 2.784700 2.413276 8 C 5.580109 4.141190 3.796112 2.411779 2.790780 9 C 4.195971 2.757166 2.534483 1.400367 2.421284 10 H 3.772291 2.416570 2.749395 2.150056 3.397265 11 H 6.213870 4.800947 4.684571 3.401734 3.873333 12 C 7.853666 6.431475 5.758669 4.266218 3.763395 13 O 8.463833 7.024678 6.539660 5.059893 4.792997 14 H 8.506904 7.120960 6.286295 4.829412 4.025559 15 H 6.971027 5.736043 4.619567 3.392511 2.146811 16 H 4.920429 3.961616 2.639061 2.138721 1.081948 17 O 2.648264 2.250449 1.208231 2.390289 2.830123 18 H 1.086741 2.021311 3.233187 4.383499 5.641443 19 H 1.089457 2.084934 2.654248 4.039377 5.033047 20 H 1.089457 2.084934 2.654248 4.039377 5.033047 6 7 8 9 10 6 C 0.000000 7 C 1.396201 0.000000 8 C 2.418120 1.398294 0.000000 9 C 2.785760 2.410086 1.384160 0.000000 10 H 3.866806 3.393609 2.144913 1.081098 0.000000 11 H 3.391460 2.141703 1.082765 2.153850 2.491974 12 C 2.485915 1.481591 2.503066 3.770924 4.645684 13 O 3.611440 2.386666 2.891199 4.272078 4.953957 14 H 2.640707 2.191300 3.458126 4.600613 5.559926 15 H 1.084747 2.150322 3.399321 3.870482 4.951544 16 H 2.157263 3.402247 3.872503 3.393987 4.278977 17 O 4.215888 5.033536 4.800187 3.645390 3.954572 18 H 6.790918 6.925117 5.943683 4.586436 3.924070 19 H 6.319691 6.758697 6.053982 4.696048 4.380223 20 H 6.319691 6.758697 6.053982 4.696048 4.380223 11 12 13 14 15 11 H 0.000000 12 C 2.696077 0.000000 13 O 2.598397 1.208909 0.000000 14 H 3.785906 1.109730 2.014369 0.000000 15 H 4.281926 2.683995 3.892293 2.367235 0.000000 16 H 4.955151 4.641472 5.741251 4.713451 2.493361 17 O 5.761318 6.485172 7.387705 6.849121 4.876653 18 H 6.415701 8.345654 8.827103 9.094876 7.755022 19 H 6.744085 8.224783 8.895367 8.813086 7.153724 20 H 6.744085 8.224783 8.895367 8.813086 7.153724 16 17 18 19 20 16 H 0.000000 17 O 2.498435 0.000000 18 H 5.862416 3.703593 0.000000 19 H 4.987859 2.642763 1.790769 0.000000 20 H 4.987859 2.642763 1.790769 1.776440 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(C9H6O3),X(H2)] Deg. of freedom 36 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 2.272070 -3.533768 0.000000 2 8 0 1.778182 -2.181895 -0.000000 3 6 0 0.437529 -2.053275 0.000000 4 6 0 -0.000000 -0.625354 0.000000 5 6 0 -1.371132 -0.366116 0.000000 6 6 0 -1.825687 0.944034 0.000000 7 6 0 -0.916971 2.004040 -0.000000 8 6 0 0.456701 1.742789 -0.000000 9 6 0 0.913382 0.436136 -0.000000 10 1 0 1.974005 0.226728 -0.000000 11 1 0 1.146578 2.577324 -0.000000 12 6 0 -1.421898 3.396936 -0.000000 13 8 0 -0.722148 4.382741 -0.000000 14 1 0 -2.527743 3.489708 0.000000 15 1 0 -2.890614 1.150450 0.000000 16 1 0 -2.059944 -1.200472 0.000000 17 8 0 -0.320611 -2.994044 0.000000 18 1 0 3.355277 -3.446202 -0.000000 19 1 0 1.927546 -4.062242 0.888220 20 1 0 1.927546 -4.062242 -0.888220 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0988641 0.4379505 0.3846496 ********************************************************************** 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') (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') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (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 -- -19.18633 -19.13408 -19.12564 -10.31770 -10.27253 Alpha occ. eigenvalues -- -10.23682 -10.21558 -10.20767 -10.20666 -10.20348 Alpha occ. eigenvalues -- -10.20253 -10.20146 -1.12580 -1.06370 -1.03757 Alpha occ. eigenvalues -- -0.89386 -0.80812 -0.77994 -0.74799 -0.68093 Alpha occ. eigenvalues -- -0.64191 -0.60488 -0.58464 -0.55519 -0.52214 Alpha occ. eigenvalues -- -0.50187 -0.49519 -0.48035 -0.47244 -0.45355 Alpha occ. eigenvalues -- -0.44770 -0.44234 -0.43202 -0.41910 -0.40271 Alpha occ. eigenvalues -- -0.38297 -0.37990 -0.36911 -0.32642 -0.30001 Alpha occ. eigenvalues -- -0.28823 -0.28448 -0.27636 Alpha virt. eigenvalues -- -0.09961 -0.04068 -0.02258 -0.00354 0.00520 Alpha virt. eigenvalues -- 0.01601 0.02781 0.02831 0.03582 0.03676 Alpha virt. eigenvalues -- 0.04202 0.05262 0.05884 0.06637 0.07283 Alpha virt. eigenvalues -- 0.07432 0.08246 0.08850 0.09098 0.11585 Alpha virt. eigenvalues -- 0.11776 0.12340 0.12918 0.13081 0.13852 Alpha virt. eigenvalues -- 0.14072 0.14341 0.14652 0.14950 0.15198 Alpha virt. eigenvalues -- 0.15978 0.17063 0.17915 0.18477 0.18980 Alpha virt. eigenvalues -- 0.19153 0.19333 0.19763 0.20699 0.21171 Alpha virt. eigenvalues -- 0.21350 0.22209 0.22902 0.23215 0.23895 Alpha virt. eigenvalues -- 0.24542 0.24561 0.25578 0.26965 0.27047 Alpha virt. eigenvalues -- 0.27944 0.28059 0.28866 0.29127 0.29544 Alpha virt. eigenvalues -- 0.29648 0.31549 0.31944 0.32264 0.33374 Alpha virt. eigenvalues -- 0.33934 0.34128 0.35728 0.37147 0.39048 Alpha virt. eigenvalues -- 0.40067 0.41292 0.41622 0.44860 0.45196 Alpha virt. eigenvalues -- 0.45444 0.46413 0.46993 0.49221 0.50099 Alpha virt. eigenvalues -- 0.50440 0.50591 0.51960 0.52174 0.53026 Alpha virt. eigenvalues -- 0.53982 0.55675 0.56088 0.56958 0.57238 Alpha virt. eigenvalues -- 0.58309 0.58869 0.58941 0.61163 0.61584 Alpha virt. eigenvalues -- 0.62188 0.63260 0.64109 0.65252 0.66573 Alpha virt. eigenvalues -- 0.66938 0.67807 0.68469 0.68568 0.69898 Alpha virt. eigenvalues -- 0.71047 0.71685 0.72251 0.73560 0.73919 Alpha virt. eigenvalues -- 0.76010 0.76589 0.77395 0.79870 0.81308 Alpha virt. eigenvalues -- 0.82329 0.82441 0.82878 0.83876 0.84703 Alpha virt. eigenvalues -- 0.85883 0.87750 0.88711 0.89680 0.92343 Alpha virt. eigenvalues -- 0.92418 0.94640 0.96407 0.98836 1.00648 Alpha virt. eigenvalues -- 1.01095 1.04819 1.05790 1.06773 1.07420 Alpha virt. eigenvalues -- 1.08139 1.08799 1.10278 1.10740 1.13166 Alpha virt. eigenvalues -- 1.13897 1.14483 1.15864 1.15977 1.16947 Alpha virt. eigenvalues -- 1.19563 1.22400 1.22411 1.23062 1.23583 Alpha virt. eigenvalues -- 1.25381 1.27619 1.27718 1.29208 1.31663 Alpha virt. eigenvalues -- 1.32382 1.32792 1.33501 1.37961 1.41063 Alpha virt. eigenvalues -- 1.42383 1.42866 1.43916 1.44684 1.48414 Alpha virt. eigenvalues -- 1.51517 1.52386 1.52880 1.53313 1.57695 Alpha virt. eigenvalues -- 1.59226 1.61137 1.61519 1.64461 1.65544 Alpha virt. eigenvalues -- 1.69409 1.71782 1.75741 1.75845 1.76257 Alpha virt. eigenvalues -- 1.76479 1.78111 1.81358 1.81827 1.86315 Alpha virt. eigenvalues -- 1.87655 1.89300 1.89388 1.95102 1.95331 Alpha virt. eigenvalues -- 1.97839 1.98749 2.04824 2.09474 2.11903 Alpha virt. eigenvalues -- 2.14506 2.14779 2.17225 2.20312 2.22110 Alpha virt. eigenvalues -- 2.28302 2.29523 2.31479 2.33042 2.37486 Alpha virt. eigenvalues -- 2.40369 2.46964 2.49156 2.52048 2.55535 Alpha virt. eigenvalues -- 2.56632 2.62372 2.62544 2.63194 2.65226 Alpha virt. eigenvalues -- 2.68044 2.68695 2.71657 2.71826 2.74214 Alpha virt. eigenvalues -- 2.75536 2.75718 2.76369 2.80730 2.85802 Alpha virt. eigenvalues -- 2.85815 2.86944 2.90051 2.93122 2.99580 Alpha virt. eigenvalues -- 3.03407 3.04446 3.08273 3.08414 3.09243 Alpha virt. eigenvalues -- 3.10236 3.10691 3.13556 3.14295 3.14482 Alpha virt. eigenvalues -- 3.23306 3.23601 3.26755 3.28188 3.28728 Alpha virt. eigenvalues -- 3.30295 3.30434 3.34312 3.35737 3.37207 Alpha virt. eigenvalues -- 3.38851 3.39089 3.39537 3.40522 3.44390 Alpha virt. eigenvalues -- 3.46637 3.49223 3.50479 3.50925 3.52082 Alpha virt. eigenvalues -- 3.53640 3.55938 3.57015 3.57774 3.61050 Alpha virt. eigenvalues -- 3.61405 3.61619 3.62372 3.64719 3.68352 Alpha virt. eigenvalues -- 3.69296 3.72929 3.76595 3.79522 3.82671 Alpha virt. eigenvalues -- 3.84176 3.85660 3.87561 3.90450 3.94707 Alpha virt. eigenvalues -- 3.96706 3.99387 4.01884 4.04150 4.09018 Alpha virt. eigenvalues -- 4.10786 4.14429 4.16809 4.17214 4.18901 Alpha virt. eigenvalues -- 4.24099 4.52639 4.62034 4.65286 4.79836 Alpha virt. eigenvalues -- 4.91592 4.97443 5.02874 5.05500 5.22873 Alpha virt. eigenvalues -- 5.29487 5.31700 5.44013 5.81536 6.03748 Alpha virt. eigenvalues -- 6.11303 6.75941 6.78058 6.85081 6.89273 Alpha virt. eigenvalues -- 6.91845 6.99369 7.00251 7.04569 7.10316 Alpha virt. eigenvalues -- 7.20538 7.22361 7.24183 7.27902 7.44971 Alpha virt. eigenvalues -- 7.50772 23.71788 23.93038 23.98827 24.00241 Alpha virt. eigenvalues -- 24.03831 24.14667 24.15801 24.16471 24.20956 Alpha virt. eigenvalues -- 49.97578 49.99044 50.06139 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.866869 0.189444 0.106131 -0.247520 0.013650 -0.003974 2 O 0.189444 8.383419 -0.190555 0.087890 -0.011474 -0.041678 3 C 0.106131 -0.190555 8.526119 -2.404319 0.156701 0.288454 4 C -0.247520 0.087890 -2.404319 8.564365 0.171206 0.263249 5 C 0.013650 -0.011474 0.156701 0.171206 6.902081 -0.894570 6 C -0.003974 -0.041678 0.288454 0.263249 -0.894570 7.532094 7 C -0.001776 0.045625 -0.654749 -0.391154 -0.152581 0.071223 8 C -0.045643 0.055628 -0.918805 0.961307 -1.749481 1.179031 9 C 0.007370 0.116883 0.198758 -0.820778 1.448139 -1.963312 10 H 0.000795 0.004488 -0.021306 -0.063972 0.019325 -0.010623 11 H 0.000073 0.000003 0.004578 0.022150 -0.000290 0.025359 12 C 0.000187 0.003141 -0.195082 -0.442289 -0.134514 -0.504609 13 O 0.000022 0.000014 0.005187 0.011300 0.036064 0.022651 14 H 0.000006 0.000004 0.004415 0.023675 0.082217 0.116419 15 H 0.000034 0.000064 0.008965 0.030702 0.033928 0.377064 16 H 0.000748 0.000934 0.002062 -0.072077 0.447898 -0.068530 17 O -0.029593 -0.090922 0.315718 -0.040958 -0.028202 0.030194 18 H 0.390238 -0.049598 -0.005019 0.031861 0.002883 0.000398 19 H 0.423380 -0.032877 -0.008880 0.005330 -0.002603 -0.001257 20 H 0.423380 -0.032877 -0.008880 0.005330 -0.002603 -0.001257 7 8 9 10 11 12 1 C -0.001776 -0.045643 0.007370 0.000795 0.000073 0.000187 2 O 0.045625 0.055628 0.116883 0.004488 0.000003 0.003141 3 C -0.654749 -0.918805 0.198758 -0.021306 0.004578 -0.195082 4 C -0.391154 0.961307 -0.820778 -0.063972 0.022150 -0.442289 5 C -0.152581 -1.749481 1.448139 0.019325 -0.000290 -0.134514 6 C 0.071223 1.179031 -1.963312 -0.010623 0.025359 -0.504609 7 C 6.469488 0.258824 0.373938 0.032135 -0.024352 -0.404830 8 C 0.258824 10.994192 -4.888751 -0.076293 0.418057 0.433313 9 C 0.373938 -4.888751 11.276462 0.457669 -0.076357 0.093764 10 H 0.032135 -0.076293 0.457669 0.539811 -0.004705 0.003037 11 H -0.024352 0.418057 -0.076357 -0.004705 0.529793 -0.028044 12 C -0.404830 0.433313 0.093764 0.003037 -0.028044 6.309959 13 O 0.034557 -0.213664 0.072720 0.000071 0.007980 0.364749 14 H -0.108750 -0.070174 -0.005926 0.000028 0.000324 0.285573 15 H -0.089550 -0.002920 -0.000923 0.000079 -0.000310 -0.025629 16 H 0.022252 -0.028699 0.036331 -0.000332 0.000080 0.001899 17 O 0.011368 0.038404 0.001088 0.000205 -0.000002 0.001003 18 H 0.000124 0.001230 -0.005679 0.000157 -0.000000 0.000011 19 H 0.000222 -0.001958 0.000919 -0.000055 0.000000 -0.000001 20 H 0.000222 -0.001958 0.000919 -0.000055 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.000022 0.000006 0.000034 0.000748 -0.029593 0.390238 2 O 0.000014 0.000004 0.000064 0.000934 -0.090922 -0.049598 3 C 0.005187 0.004415 0.008965 0.002062 0.315718 -0.005019 4 C 0.011300 0.023675 0.030702 -0.072077 -0.040958 0.031861 5 C 0.036064 0.082217 0.033928 0.447898 -0.028202 0.002883 6 C 0.022651 0.116419 0.377064 -0.068530 0.030194 0.000398 7 C 0.034557 -0.108750 -0.089550 0.022252 0.011368 0.000124 8 C -0.213664 -0.070174 -0.002920 -0.028699 0.038404 0.001230 9 C 0.072720 -0.005926 -0.000923 0.036331 0.001088 -0.005679 10 H 0.000071 0.000028 0.000079 -0.000332 0.000205 0.000157 11 H 0.007980 0.000324 -0.000310 0.000080 -0.000002 -0.000000 12 C 0.364749 0.285573 -0.025629 0.001899 0.001003 0.000011 13 O 8.117730 -0.066356 0.000299 -0.000007 0.000001 0.000000 14 H -0.066356 0.642581 0.009000 0.000024 0.000002 0.000000 15 H 0.000299 0.009000 0.566176 -0.004930 0.000028 0.000000 16 H -0.000007 0.000024 -0.004930 0.525989 0.007444 -0.000001 17 O 0.000001 0.000002 0.000028 0.007444 8.281425 0.002686 18 H 0.000000 0.000000 0.000000 -0.000001 0.002686 0.550348 19 H -0.000000 -0.000000 0.000000 0.000009 -0.004890 -0.028267 20 H -0.000000 -0.000000 0.000000 0.000009 -0.004890 -0.028267 19 20 1 C 0.423380 0.423380 2 O -0.032877 -0.032877 3 C -0.008880 -0.008880 4 C 0.005330 0.005330 5 C -0.002603 -0.002603 6 C -0.001257 -0.001257 7 C 0.000222 0.000222 8 C -0.001958 -0.001958 9 C 0.000919 0.000919 10 H -0.000055 -0.000055 11 H 0.000000 0.000000 12 C -0.000001 -0.000001 13 O -0.000000 -0.000000 14 H -0.000000 -0.000000 15 H 0.000000 0.000000 16 H 0.000009 0.000009 17 O -0.004890 -0.004890 18 H -0.028267 -0.028267 19 H 0.536202 -0.033566 20 H -0.033566 0.536202 Mulliken charges: 1 1 C -0.093820 2 O -0.437556 3 C 0.790507 4 C 0.304704 5 C -0.337776 6 C -0.416329 7 C 0.507762 8 C -0.341639 9 C -0.323232 10 H 0.119542 11 H 0.125665 12 C 0.238364 13 O -0.393318 14 H 0.086938 15 H 0.097922 16 H 0.128897 17 O -0.490110 18 H 0.136895 19 H 0.148292 20 H 0.148292 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.339658 2 O -0.437556 3 C 0.790507 4 C 0.304704 5 C -0.208879 6 C -0.318407 7 C 0.507762 8 C -0.215974 9 C -0.203690 12 C 0.325302 13 O -0.393318 17 O -0.490110 Electronic spatial extent (au): = 2705.2440 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7845 Y= -2.1554 Z= -0.0000 Tot= 2.2937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.1871 YY= -85.5213 ZZ= -70.3012 XY= -9.4737 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.1494 YY= -14.1848 ZZ= 1.0354 XY= -9.4737 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9302 YYY= -112.3298 ZZZ= -0.0000 XYY= 37.3296 XXY= -5.5397 XXZ= 0.0000 XZZ= 3.6588 YZZ= -6.2248 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -733.5227 YYYY= -3074.7865 ZZZZ= -80.7970 XXXY= 343.8852 XXXZ= -0.0000 YYYX= 313.6505 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -471.2723 XXZZ= -157.7713 YYZZ= -433.9603 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 134.0410 N-N= 6.382041196575D+02 E-N=-2.616510565005D+03 KE= 5.714350639303D+02 Symmetry A' KE= 5.507509865459D+02 Symmetry A" KE= 2.068407738440D+01 B after Tr= -0.004204 0.000000 0.024502 Rot= 1.000000 0.000000 -0.000365 0.000000 Ang= -0.04 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 C,7,B11,6,A10,5,D9,0 O,12,B12,7,A11,6,D10,0 H,12,B13,7,A12,6,D11,0 H,6,B14,7,A13,8,D12,0 H,5,B15,6,A14,7,D13,0 O,3,B16,4,A15,5,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.43926604 B2=1.34680877 B3=1.49344876 B4=1.39542416 B5=1.38676388 B6=1.39620109 B7=1.3982941 B8=1.40036725 B9=1.08109809 B10=1.08276536 B11=1.48159067 B12=1.20890858 B13=1.10973005 B14=1.08474747 B15=1.08194761 B16=1.20823129 B17=1.0867407 B18=1.08945663 B19=1.08945663 A1=115.54914121 A2=112.51567005 A3=117.74206266 A4=119.84061534 A5=120.2601984 A6=119.83746615 A7=120.00458048 A8=119.5423183 A9=121.15605511 A10=119.46868736 A11=124.70623705 A12=114.72107687 A13=119.63599441 A14=121.32411449 A15=124.09998189 A16=105.44731947 A17=110.31058754 A18=110.31058754 D1=180. D2=180. D3=180. D4=0. D5=0. D6=0. D7=180. D8=180. D9=180. D10=180. D11=0. D12=180. D13=180. D14=0. D15=180. D16=-60.38186259 D17=60.38186259 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C9H8O3\BESSELMAN\01-Jan -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C9H8O3 met hyl 4-formylbenzoate conformer 1\\0,1\C,0.0902112339,0.,0.2496711257\O ,0.1044779957,0.,1.6888664579\C,1.3252881051,0.,2.2576515964\C,1.26104 27884,0.,3.7497178624\C,2.4669798715,0.,4.4518035661\C,2.4580981014,0. ,5.8385390023\C,1.2476537504,0.,6.5343852155\C,0.0399949968,0.,5.82955 42241\C,0.0457047999,0.,4.4454060242\H,-0.8841702505,0.,3.8939484403\H ,-0.8888966857,0.,6.3859183711\C,1.2586318756,0.,8.0159352137\O,0.2699 37299,0.,8.711595316\H,2.2700711434,0.,8.4725437936\H,3.3930288995,0., 6.3886130747\H,3.3948064621,0.,3.8952530728\O,2.3539902134,0.,1.623936 5068\H,-0.9600895548,0.,-0.0293872856\H,0.5913891154,0.8882200827,-0.1 334757892\H,0.5913891154,-0.8882200827,-0.1334757892\\Version=ES64L-G1 6RevC.01\State=1-A'\HF=-573.6290166\RMSD=2.572e-09\RMSF=2.751e-05\Dipo le=-0.007844,0.,-0.9023689\Quadrupole=3.0787639,0.7697663,-3.8485302,0 .,11.8685373,0.\PG=CS [SG(C9H6O3),X(H2)]\\@ The archive entry for this job was punched. There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 51 minutes 51.6 seconds. Elapsed time: 0 days 0 hours 52 minutes 5.2 seconds. File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 1 09:03:09 2025. 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-1704971/199094/Gau-1592301.chk" ------------------------------------------ C9H8O3 methyl 4-formylbenzoate conformer 1 ------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0902112339,0.,0.2496711257 O,0,0.1044779957,0.,1.6888664579 C,0,1.3252881051,0.,2.2576515964 C,0,1.2610427884,0.,3.7497178624 C,0,2.4669798715,0.,4.4518035661 C,0,2.4580981014,0.,5.8385390023 C,0,1.2476537504,0.,6.5343852155 C,0,0.0399949968,0.,5.8295542241 C,0,0.0457047999,0.,4.4454060242 H,0,-0.8841702505,0.,3.8939484403 H,0,-0.8888966857,0.,6.3859183711 C,0,1.2586318756,0.,8.0159352137 O,0,0.269937299,0.,8.711595316 H,0,2.2700711434,0.,8.4725437936 H,0,3.3930288995,0.,6.3886130747 H,0,3.3948064621,0.,3.8952530728 O,0,2.3539902134,0.,1.6239365068 H,0,-0.9600895548,0.,-0.0293872856 H,0,0.5913891154,0.8882200827,-0.1334757892 H,0,0.5913891154,-0.8882200827,-0.1334757892 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4393 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0867 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0895 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3468 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4934 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.2082 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3954 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4004 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3868 calculate D2E/DX2 analytically ! ! R11 R(5,16) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3962 calculate D2E/DX2 analytically ! ! R13 R(6,15) 1.0847 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3983 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.4816 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3842 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0828 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0811 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.2089 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.1097 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 105.4473 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 110.3106 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 110.3106 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 110.7501 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 110.7501 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 109.2315 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.5491 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 112.5157 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 123.3843 calculate D2E/DX2 analytically ! ! A10 A(4,3,17) 124.1 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 117.7421 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 122.2534 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 120.0046 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 119.8406 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 118.8353 calculate D2E/DX2 analytically ! ! A16 A(6,5,16) 121.3241 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 120.2602 calculate D2E/DX2 analytically ! ! A18 A(5,6,15) 120.1038 calculate D2E/DX2 analytically ! ! A19 A(7,6,15) 119.636 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 119.8375 calculate D2E/DX2 analytically ! ! A21 A(6,7,12) 119.4687 calculate D2E/DX2 analytically ! ! A22 A(8,7,12) 120.6938 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 120.0329 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 118.811 calculate D2E/DX2 analytically ! ! A25 A(9,8,11) 121.1561 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 120.0242 calculate D2E/DX2 analytically ! ! A27 A(4,9,10) 119.5423 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 120.4335 calculate D2E/DX2 analytically ! ! A29 A(7,12,13) 124.7062 calculate D2E/DX2 analytically ! ! A30 A(7,12,14) 114.7211 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 120.5727 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,3) -60.3819 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) 60.3819 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,17) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D8 D(17,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(17,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D10 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,16) 0.0 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,16) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,9,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,9,10) 0.0 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,8) 0.0 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,10) 180.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,15) 180.0 calculate D2E/DX2 analytically ! ! D20 D(16,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D21 D(16,5,6,15) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,12) 180.0 calculate D2E/DX2 analytically ! ! D24 D(15,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D25 D(15,6,7,12) 0.0 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,11) 180.0 calculate D2E/DX2 analytically ! ! D28 D(12,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D29 D(12,7,8,11) 0.0 calculate D2E/DX2 analytically ! ! D30 D(6,7,12,13) 180.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,12,14) 0.0 calculate D2E/DX2 analytically ! ! D32 D(8,7,12,13) 0.0 calculate D2E/DX2 analytically ! ! D33 D(8,7,12,14) 180.0 calculate D2E/DX2 analytically ! ! D34 D(7,8,9,4) 0.0 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D36 D(11,8,9,4) 180.0 calculate D2E/DX2 analytically ! ! D37 D(11,8,9,10) 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 0.090211 -0.000000 0.249671 2 8 0 0.104478 -0.000000 1.688866 3 6 0 1.325288 0.000000 2.257652 4 6 0 1.261043 0.000000 3.749718 5 6 0 2.466980 0.000000 4.451804 6 6 0 2.458098 0.000000 5.838539 7 6 0 1.247654 0.000000 6.534385 8 6 0 0.039995 -0.000000 5.829554 9 6 0 0.045705 -0.000000 4.445406 10 1 0 -0.884170 -0.000000 3.893948 11 1 0 -0.888897 -0.000000 6.385918 12 6 0 1.258632 0.000000 8.015935 13 8 0 0.269937 -0.000000 8.711595 14 1 0 2.270071 0.000000 8.472544 15 1 0 3.393029 0.000000 6.388613 16 1 0 3.394806 0.000000 3.895253 17 8 0 2.353990 0.000000 1.623937 18 1 0 -0.960090 -0.000000 -0.029387 19 1 0 0.591389 0.888220 -0.133476 20 1 0 0.591389 -0.888220 -0.133476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439266 0.000000 3 C 2.357414 1.346809 0.000000 4 C 3.690687 2.363208 1.493449 0.000000 5 C 4.827727 3.635277 2.473411 1.395424 0.000000 6 C 6.069788 4.770672 3.755797 2.407512 1.386764 7 C 6.390407 4.978544 4.277438 2.784700 2.413276 8 C 5.580109 4.141190 3.796112 2.411779 2.790780 9 C 4.195971 2.757166 2.534483 1.400367 2.421284 10 H 3.772291 2.416570 2.749395 2.150056 3.397265 11 H 6.213870 4.800947 4.684571 3.401734 3.873333 12 C 7.853666 6.431475 5.758669 4.266218 3.763395 13 O 8.463833 7.024678 6.539660 5.059893 4.792997 14 H 8.506904 7.120960 6.286295 4.829412 4.025559 15 H 6.971027 5.736043 4.619567 3.392511 2.146811 16 H 4.920429 3.961616 2.639061 2.138721 1.081948 17 O 2.648264 2.250449 1.208231 2.390289 2.830123 18 H 1.086741 2.021311 3.233187 4.383499 5.641443 19 H 1.089457 2.084934 2.654248 4.039377 5.033047 20 H 1.089457 2.084934 2.654248 4.039377 5.033047 6 7 8 9 10 6 C 0.000000 7 C 1.396201 0.000000 8 C 2.418120 1.398294 0.000000 9 C 2.785760 2.410086 1.384160 0.000000 10 H 3.866806 3.393609 2.144913 1.081098 0.000000 11 H 3.391460 2.141703 1.082765 2.153850 2.491974 12 C 2.485915 1.481591 2.503066 3.770924 4.645684 13 O 3.611440 2.386666 2.891199 4.272078 4.953957 14 H 2.640707 2.191300 3.458126 4.600613 5.559926 15 H 1.084747 2.150322 3.399321 3.870482 4.951544 16 H 2.157263 3.402247 3.872503 3.393987 4.278977 17 O 4.215888 5.033536 4.800187 3.645390 3.954572 18 H 6.790918 6.925117 5.943683 4.586436 3.924070 19 H 6.319691 6.758697 6.053982 4.696048 4.380223 20 H 6.319691 6.758697 6.053982 4.696048 4.380223 11 12 13 14 15 11 H 0.000000 12 C 2.696077 0.000000 13 O 2.598397 1.208909 0.000000 14 H 3.785906 1.109730 2.014369 0.000000 15 H 4.281926 2.683995 3.892293 2.367235 0.000000 16 H 4.955151 4.641472 5.741251 4.713451 2.493361 17 O 5.761318 6.485172 7.387705 6.849121 4.876653 18 H 6.415701 8.345654 8.827103 9.094876 7.755022 19 H 6.744085 8.224783 8.895367 8.813086 7.153724 20 H 6.744085 8.224783 8.895367 8.813086 7.153724 16 17 18 19 20 16 H 0.000000 17 O 2.498435 0.000000 18 H 5.862416 3.703593 0.000000 19 H 4.987859 2.642763 1.790769 0.000000 20 H 4.987859 2.642763 1.790769 1.776440 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(C9H6O3),X(H2)] Deg. of freedom 36 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 2.272070 -3.533768 0.000000 2 8 0 1.778182 -2.181895 0.000000 3 6 0 0.437529 -2.053275 -0.000000 4 6 0 -0.000000 -0.625354 -0.000000 5 6 0 -1.371132 -0.366116 -0.000000 6 6 0 -1.825687 0.944034 -0.000000 7 6 0 -0.916971 2.004040 -0.000000 8 6 0 0.456701 1.742789 0.000000 9 6 0 0.913382 0.436136 0.000000 10 1 0 1.974005 0.226728 0.000000 11 1 0 1.146578 2.577324 0.000000 12 6 0 -1.421898 3.396936 -0.000000 13 8 0 -0.722148 4.382741 0.000000 14 1 0 -2.527743 3.489708 -0.000000 15 1 0 -2.890614 1.150450 -0.000000 16 1 0 -2.059944 -1.200472 -0.000000 17 8 0 -0.320611 -2.994044 -0.000000 18 1 0 3.355277 -3.446202 0.000000 19 1 0 1.927546 -4.062242 0.888220 20 1 0 1.927546 -4.062242 -0.888220 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0988641 0.4379505 0.3846496 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 288 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 264 symmetry adapted basis functions of A' symmetry. There are 108 symmetry adapted basis functions of A" symmetry. 372 basis functions, 568 primitive gaussians, 396 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 638.2041196575 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 372 RedAO= T EigKep= 1.74D-06 NBF= 264 108 NBsUse= 371 1.00D-06 EigRej= 8.26D-07 NBFU= 263 108 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199094/Gau-1592301.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') (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') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (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) = -573.629016633 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 371 NBasis= 372 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 371 NOA= 43 NOB= 43 NVA= 328 NVB= 328 **** Warning!!: The largest alpha MO coefficient is 0.15508485D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 60. 60 vectors produced by pass 0 Test12= 2.35D-14 1.67D-09 XBig12= 2.24D+02 1.01D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.35D-14 1.67D-09 XBig12= 6.20D+01 1.25D+00. 60 vectors produced by pass 2 Test12= 2.35D-14 1.67D-09 XBig12= 6.97D-01 1.18D-01. 60 vectors produced by pass 3 Test12= 2.35D-14 1.67D-09 XBig12= 4.19D-03 9.74D-03. 60 vectors produced by pass 4 Test12= 2.35D-14 1.67D-09 XBig12= 1.33D-05 3.63D-04. 56 vectors produced by pass 5 Test12= 2.35D-14 1.67D-09 XBig12= 2.42D-08 1.57D-05. 23 vectors produced by pass 6 Test12= 2.35D-14 1.67D-09 XBig12= 3.30D-11 1.10D-06. 3 vectors produced by pass 7 Test12= 2.35D-14 1.67D-09 XBig12= 3.79D-14 4.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 382 with 60 vectors. Isotropic polarizability for W= 0.000000 120.82 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') (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') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (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 -- -19.18633 -19.13408 -19.12564 -10.31770 -10.27253 Alpha occ. eigenvalues -- -10.23682 -10.21558 -10.20767 -10.20666 -10.20348 Alpha occ. eigenvalues -- -10.20253 -10.20146 -1.12580 -1.06370 -1.03757 Alpha occ. eigenvalues -- -0.89386 -0.80812 -0.77994 -0.74799 -0.68093 Alpha occ. eigenvalues -- -0.64191 -0.60488 -0.58464 -0.55519 -0.52214 Alpha occ. eigenvalues -- -0.50187 -0.49519 -0.48035 -0.47244 -0.45355 Alpha occ. eigenvalues -- -0.44770 -0.44234 -0.43202 -0.41910 -0.40271 Alpha occ. eigenvalues -- -0.38297 -0.37990 -0.36911 -0.32642 -0.30001 Alpha occ. eigenvalues -- -0.28823 -0.28448 -0.27636 Alpha virt. eigenvalues -- -0.09961 -0.04068 -0.02258 -0.00354 0.00520 Alpha virt. eigenvalues -- 0.01601 0.02781 0.02831 0.03582 0.03676 Alpha virt. eigenvalues -- 0.04202 0.05262 0.05884 0.06637 0.07283 Alpha virt. eigenvalues -- 0.07432 0.08246 0.08850 0.09098 0.11585 Alpha virt. eigenvalues -- 0.11776 0.12340 0.12918 0.13081 0.13852 Alpha virt. eigenvalues -- 0.14072 0.14341 0.14652 0.14950 0.15198 Alpha virt. eigenvalues -- 0.15978 0.17063 0.17915 0.18477 0.18980 Alpha virt. eigenvalues -- 0.19153 0.19333 0.19763 0.20699 0.21171 Alpha virt. eigenvalues -- 0.21350 0.22209 0.22902 0.23215 0.23895 Alpha virt. eigenvalues -- 0.24542 0.24561 0.25578 0.26965 0.27047 Alpha virt. eigenvalues -- 0.27944 0.28059 0.28866 0.29127 0.29544 Alpha virt. eigenvalues -- 0.29648 0.31549 0.31944 0.32264 0.33374 Alpha virt. eigenvalues -- 0.33934 0.34128 0.35728 0.37147 0.39048 Alpha virt. eigenvalues -- 0.40067 0.41292 0.41622 0.44860 0.45196 Alpha virt. eigenvalues -- 0.45444 0.46413 0.46993 0.49221 0.50099 Alpha virt. eigenvalues -- 0.50440 0.50591 0.51960 0.52174 0.53026 Alpha virt. eigenvalues -- 0.53982 0.55675 0.56088 0.56958 0.57238 Alpha virt. eigenvalues -- 0.58309 0.58869 0.58941 0.61163 0.61584 Alpha virt. eigenvalues -- 0.62188 0.63260 0.64109 0.65252 0.66573 Alpha virt. eigenvalues -- 0.66938 0.67807 0.68469 0.68568 0.69898 Alpha virt. eigenvalues -- 0.71047 0.71685 0.72251 0.73560 0.73919 Alpha virt. eigenvalues -- 0.76010 0.76589 0.77395 0.79870 0.81308 Alpha virt. eigenvalues -- 0.82329 0.82441 0.82878 0.83876 0.84703 Alpha virt. eigenvalues -- 0.85883 0.87750 0.88711 0.89680 0.92343 Alpha virt. eigenvalues -- 0.92418 0.94640 0.96407 0.98836 1.00648 Alpha virt. eigenvalues -- 1.01095 1.04819 1.05790 1.06773 1.07420 Alpha virt. eigenvalues -- 1.08139 1.08799 1.10278 1.10740 1.13166 Alpha virt. eigenvalues -- 1.13897 1.14483 1.15864 1.15977 1.16947 Alpha virt. eigenvalues -- 1.19563 1.22400 1.22411 1.23062 1.23583 Alpha virt. eigenvalues -- 1.25381 1.27619 1.27718 1.29208 1.31663 Alpha virt. eigenvalues -- 1.32382 1.32792 1.33501 1.37961 1.41063 Alpha virt. eigenvalues -- 1.42383 1.42866 1.43916 1.44684 1.48414 Alpha virt. eigenvalues -- 1.51517 1.52386 1.52880 1.53313 1.57695 Alpha virt. eigenvalues -- 1.59226 1.61137 1.61519 1.64461 1.65544 Alpha virt. eigenvalues -- 1.69409 1.71782 1.75741 1.75845 1.76257 Alpha virt. eigenvalues -- 1.76479 1.78111 1.81358 1.81827 1.86315 Alpha virt. eigenvalues -- 1.87655 1.89300 1.89388 1.95102 1.95331 Alpha virt. eigenvalues -- 1.97839 1.98749 2.04824 2.09474 2.11903 Alpha virt. eigenvalues -- 2.14506 2.14779 2.17225 2.20312 2.22110 Alpha virt. eigenvalues -- 2.28302 2.29523 2.31479 2.33042 2.37486 Alpha virt. eigenvalues -- 2.40369 2.46964 2.49156 2.52048 2.55535 Alpha virt. eigenvalues -- 2.56632 2.62372 2.62544 2.63194 2.65226 Alpha virt. eigenvalues -- 2.68044 2.68695 2.71657 2.71826 2.74214 Alpha virt. eigenvalues -- 2.75536 2.75718 2.76369 2.80730 2.85802 Alpha virt. eigenvalues -- 2.85815 2.86944 2.90051 2.93122 2.99580 Alpha virt. eigenvalues -- 3.03407 3.04446 3.08273 3.08414 3.09243 Alpha virt. eigenvalues -- 3.10236 3.10691 3.13556 3.14295 3.14482 Alpha virt. eigenvalues -- 3.23306 3.23601 3.26755 3.28188 3.28728 Alpha virt. eigenvalues -- 3.30295 3.30434 3.34312 3.35737 3.37207 Alpha virt. eigenvalues -- 3.38851 3.39089 3.39537 3.40522 3.44390 Alpha virt. eigenvalues -- 3.46637 3.49223 3.50479 3.50925 3.52082 Alpha virt. eigenvalues -- 3.53640 3.55938 3.57015 3.57774 3.61050 Alpha virt. eigenvalues -- 3.61405 3.61619 3.62372 3.64719 3.68352 Alpha virt. eigenvalues -- 3.69296 3.72929 3.76595 3.79522 3.82671 Alpha virt. eigenvalues -- 3.84176 3.85660 3.87561 3.90450 3.94707 Alpha virt. eigenvalues -- 3.96706 3.99387 4.01884 4.04150 4.09018 Alpha virt. eigenvalues -- 4.10786 4.14429 4.16809 4.17214 4.18901 Alpha virt. eigenvalues -- 4.24099 4.52639 4.62034 4.65286 4.79836 Alpha virt. eigenvalues -- 4.91592 4.97443 5.02874 5.05500 5.22873 Alpha virt. eigenvalues -- 5.29487 5.31700 5.44013 5.81536 6.03748 Alpha virt. eigenvalues -- 6.11303 6.75941 6.78058 6.85081 6.89273 Alpha virt. eigenvalues -- 6.91845 6.99369 7.00251 7.04569 7.10316 Alpha virt. eigenvalues -- 7.20538 7.22361 7.24183 7.27902 7.44971 Alpha virt. eigenvalues -- 7.50772 23.71788 23.93038 23.98827 24.00241 Alpha virt. eigenvalues -- 24.03831 24.14667 24.15801 24.16471 24.20956 Alpha virt. eigenvalues -- 49.97578 49.99044 50.06139 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.866869 0.189444 0.106131 -0.247520 0.013650 -0.003974 2 O 0.189444 8.383419 -0.190555 0.087890 -0.011474 -0.041678 3 C 0.106131 -0.190555 8.526119 -2.404319 0.156701 0.288454 4 C -0.247520 0.087890 -2.404319 8.564365 0.171206 0.263248 5 C 0.013650 -0.011474 0.156701 0.171206 6.902080 -0.894569 6 C -0.003974 -0.041678 0.288454 0.263248 -0.894569 7.532094 7 C -0.001776 0.045625 -0.654749 -0.391154 -0.152581 0.071223 8 C -0.045643 0.055628 -0.918805 0.961307 -1.749481 1.179030 9 C 0.007370 0.116883 0.198758 -0.820777 1.448139 -1.963312 10 H 0.000795 0.004488 -0.021306 -0.063972 0.019325 -0.010623 11 H 0.000073 0.000003 0.004578 0.022150 -0.000290 0.025359 12 C 0.000187 0.003141 -0.195082 -0.442289 -0.134514 -0.504609 13 O 0.000022 0.000014 0.005187 0.011300 0.036064 0.022651 14 H 0.000006 0.000004 0.004415 0.023675 0.082217 0.116419 15 H 0.000034 0.000064 0.008965 0.030702 0.033928 0.377064 16 H 0.000748 0.000934 0.002062 -0.072077 0.447898 -0.068530 17 O -0.029593 -0.090922 0.315718 -0.040958 -0.028202 0.030194 18 H 0.390238 -0.049598 -0.005019 0.031861 0.002883 0.000398 19 H 0.423380 -0.032877 -0.008880 0.005330 -0.002603 -0.001257 20 H 0.423380 -0.032877 -0.008880 0.005330 -0.002603 -0.001257 7 8 9 10 11 12 1 C -0.001776 -0.045643 0.007370 0.000795 0.000073 0.000187 2 O 0.045625 0.055628 0.116883 0.004488 0.000003 0.003141 3 C -0.654749 -0.918805 0.198758 -0.021306 0.004578 -0.195082 4 C -0.391154 0.961307 -0.820777 -0.063972 0.022150 -0.442289 5 C -0.152581 -1.749481 1.448139 0.019325 -0.000290 -0.134514 6 C 0.071223 1.179030 -1.963312 -0.010623 0.025359 -0.504609 7 C 6.469488 0.258824 0.373938 0.032135 -0.024352 -0.404830 8 C 0.258824 10.994191 -4.888750 -0.076293 0.418057 0.433313 9 C 0.373938 -4.888750 11.276460 0.457669 -0.076357 0.093764 10 H 0.032135 -0.076293 0.457669 0.539811 -0.004705 0.003037 11 H -0.024352 0.418057 -0.076357 -0.004705 0.529793 -0.028044 12 C -0.404830 0.433313 0.093764 0.003037 -0.028044 6.309959 13 O 0.034557 -0.213664 0.072720 0.000071 0.007980 0.364749 14 H -0.108750 -0.070174 -0.005926 0.000028 0.000324 0.285573 15 H -0.089550 -0.002920 -0.000923 0.000079 -0.000310 -0.025629 16 H 0.022252 -0.028699 0.036331 -0.000332 0.000080 0.001899 17 O 0.011368 0.038404 0.001088 0.000205 -0.000002 0.001003 18 H 0.000124 0.001230 -0.005679 0.000157 -0.000000 0.000011 19 H 0.000222 -0.001958 0.000919 -0.000055 0.000000 -0.000001 20 H 0.000222 -0.001958 0.000919 -0.000055 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.000022 0.000006 0.000034 0.000748 -0.029593 0.390238 2 O 0.000014 0.000004 0.000064 0.000934 -0.090922 -0.049598 3 C 0.005187 0.004415 0.008965 0.002062 0.315718 -0.005019 4 C 0.011300 0.023675 0.030702 -0.072077 -0.040958 0.031861 5 C 0.036064 0.082217 0.033928 0.447898 -0.028202 0.002883 6 C 0.022651 0.116419 0.377064 -0.068530 0.030194 0.000398 7 C 0.034557 -0.108750 -0.089550 0.022252 0.011368 0.000124 8 C -0.213664 -0.070174 -0.002920 -0.028699 0.038404 0.001230 9 C 0.072720 -0.005926 -0.000923 0.036331 0.001088 -0.005679 10 H 0.000071 0.000028 0.000079 -0.000332 0.000205 0.000157 11 H 0.007980 0.000324 -0.000310 0.000080 -0.000002 -0.000000 12 C 0.364749 0.285573 -0.025629 0.001899 0.001003 0.000011 13 O 8.117730 -0.066356 0.000299 -0.000007 0.000001 0.000000 14 H -0.066356 0.642581 0.009000 0.000024 0.000002 0.000000 15 H 0.000299 0.009000 0.566176 -0.004930 0.000028 0.000000 16 H -0.000007 0.000024 -0.004930 0.525989 0.007444 -0.000001 17 O 0.000001 0.000002 0.000028 0.007444 8.281425 0.002686 18 H 0.000000 0.000000 0.000000 -0.000001 0.002686 0.550348 19 H -0.000000 -0.000000 0.000000 0.000009 -0.004890 -0.028267 20 H -0.000000 -0.000000 0.000000 0.000009 -0.004890 -0.028267 19 20 1 C 0.423380 0.423380 2 O -0.032877 -0.032877 3 C -0.008880 -0.008880 4 C 0.005330 0.005330 5 C -0.002603 -0.002603 6 C -0.001257 -0.001257 7 C 0.000222 0.000222 8 C -0.001958 -0.001958 9 C 0.000919 0.000919 10 H -0.000055 -0.000055 11 H 0.000000 0.000000 12 C -0.000001 -0.000001 13 O -0.000000 -0.000000 14 H -0.000000 -0.000000 15 H 0.000000 0.000000 16 H 0.000009 0.000009 17 O -0.004890 -0.004890 18 H -0.028267 -0.028267 19 H 0.536202 -0.033566 20 H -0.033566 0.536202 Mulliken charges: 1 1 C -0.093821 2 O -0.437556 3 C 0.790507 4 C 0.304704 5 C -0.337776 6 C -0.416328 7 C 0.507762 8 C -0.341639 9 C -0.323232 10 H 0.119542 11 H 0.125665 12 C 0.238364 13 O -0.393318 14 H 0.086938 15 H 0.097922 16 H 0.128897 17 O -0.490110 18 H 0.136895 19 H 0.148292 20 H 0.148292 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.339658 2 O -0.437556 3 C 0.790507 4 C 0.304704 5 C -0.208879 6 C -0.318407 7 C 0.507762 8 C -0.215974 9 C -0.203690 12 C 0.325302 13 O -0.393318 17 O -0.490110 APT charges: 1 1 C 0.503869 2 O -0.910880 3 C 1.347730 4 C -0.161122 5 C -0.055240 6 C -0.005910 7 C -0.293016 8 C -0.020120 9 C -0.059695 10 H 0.072369 11 H 0.072779 12 C 1.007470 13 O -0.749183 14 H -0.062342 15 H 0.044150 16 H 0.083515 17 O -0.781747 18 H 0.003044 19 H -0.017836 20 H -0.017836 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.471242 2 O -0.910880 3 C 1.347730 4 C -0.161122 5 C 0.028275 6 C 0.038240 7 C -0.293016 8 C 0.052659 9 C 0.012673 12 C 0.945129 13 O -0.749183 17 O -0.781747 Electronic spatial extent (au): = 2705.2440 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7845 Y= -2.1554 Z= 0.0000 Tot= 2.2937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.1871 YY= -85.5213 ZZ= -70.3012 XY= -9.4737 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.1494 YY= -14.1848 ZZ= 1.0354 XY= -9.4737 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9302 YYY= -112.3298 ZZZ= 0.0000 XYY= 37.3296 XXY= -5.5397 XXZ= 0.0000 XZZ= 3.6588 YZZ= -6.2248 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -733.5227 YYYY= -3074.7868 ZZZZ= -80.7970 XXXY= 343.8852 XXXZ= 0.0000 YYYX= 313.6505 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -471.2723 XXZZ= -157.7713 YYZZ= -433.9603 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 134.0410 N-N= 6.382041196575D+02 E-N=-2.616510564471D+03 KE= 5.714350640263D+02 Symmetry A' KE= 5.507509864927D+02 Symmetry A" KE= 2.068407753360D+01 Exact polarizability: 124.240 -19.301 173.008 0.000 -0.000 65.210 Approx polarizability: 202.523 -1.425 253.974 0.000 -0.000 102.622 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.6411 -1.2443 -0.0009 -0.0003 0.0005 4.7205 Low frequencies --- 50.5715 66.7210 123.4143 Diagonal vibrational polarizability: 17.8645745 23.7765584 71.6034375 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 -- 50.5691 66.7209 123.4143 Red. masses -- 4.5852 6.2092 1.8667 Frc consts -- 0.0069 0.0163 0.0168 IR Inten -- 3.6021 1.7653 7.2087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.19 0.00 0.00 0.23 -0.00 -0.00 -0.12 2 8 -0.00 0.00 -0.17 -0.00 0.00 -0.07 0.00 -0.00 0.09 3 6 -0.00 -0.00 0.08 -0.00 -0.00 -0.01 0.00 0.00 0.07 4 6 -0.00 -0.00 0.05 -0.00 -0.00 -0.17 0.00 0.00 0.05 5 6 -0.00 0.00 -0.12 -0.00 -0.00 -0.13 0.00 0.00 0.05 6 6 0.00 0.00 -0.18 -0.00 0.00 -0.11 0.00 -0.00 -0.03 7 6 0.00 0.00 -0.04 -0.00 -0.00 -0.11 0.00 0.00 -0.08 8 6 0.00 -0.00 0.15 -0.00 -0.00 -0.22 0.00 0.00 -0.08 9 6 -0.00 -0.00 0.18 -0.00 -0.00 -0.26 0.00 0.00 -0.02 10 1 -0.00 -0.00 0.31 -0.00 -0.00 -0.31 0.00 0.00 -0.03 11 1 0.00 -0.00 0.27 0.00 -0.00 -0.23 0.00 0.00 -0.12 12 6 0.00 0.00 -0.09 0.00 0.00 0.11 -0.00 -0.00 -0.08 13 8 0.00 0.00 0.04 0.00 -0.00 0.35 -0.00 0.00 0.12 14 1 0.00 0.00 -0.27 0.00 0.00 0.06 -0.00 -0.00 -0.25 15 1 0.00 0.00 -0.33 -0.00 0.00 -0.05 0.00 -0.00 -0.04 16 1 -0.00 0.00 -0.22 -0.00 0.00 -0.07 0.00 -0.00 0.10 17 8 -0.00 -0.00 0.30 -0.00 -0.00 0.20 -0.00 0.00 0.03 18 1 0.00 0.00 -0.46 0.00 0.00 0.12 -0.00 -0.00 0.31 19 1 0.22 0.07 -0.06 0.07 0.22 0.39 -0.34 -0.28 -0.42 20 1 -0.22 -0.07 -0.06 -0.07 -0.22 0.39 0.34 0.28 -0.42 4 5 6 A' A" A" Frequencies -- 127.0265 139.3490 181.1640 Red. masses -- 5.3801 1.5974 3.1346 Frc consts -- 0.0511 0.0183 0.0606 IR Inten -- 3.2078 2.8739 0.1218 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.25 -0.00 -0.00 -0.00 0.05 0.00 0.00 -0.13 2 8 -0.05 0.15 0.00 0.00 0.00 -0.10 -0.00 0.00 0.22 3 6 -0.07 -0.03 0.00 0.00 0.00 -0.03 -0.00 0.00 0.08 4 6 -0.16 -0.06 0.00 0.00 0.00 -0.05 -0.00 -0.00 -0.06 5 6 -0.15 -0.02 0.00 0.00 -0.00 -0.06 -0.00 -0.00 -0.15 6 6 -0.10 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.08 7 6 -0.05 -0.03 -0.00 -0.00 0.00 0.06 -0.00 -0.00 0.01 8 6 -0.07 -0.08 -0.00 -0.00 0.00 0.05 -0.00 -0.00 -0.05 9 6 -0.12 -0.09 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 10 1 -0.13 -0.13 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.03 11 1 -0.04 -0.11 -0.00 -0.00 0.00 0.09 -0.00 -0.00 -0.02 12 6 0.12 0.03 -0.00 -0.00 0.00 0.08 0.00 0.00 0.22 13 8 0.28 -0.08 0.00 -0.00 -0.00 -0.08 0.00 -0.00 -0.09 14 1 0.13 0.20 -0.00 -0.00 0.00 0.25 0.00 0.00 0.70 15 1 -0.09 0.05 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.07 16 1 -0.19 0.01 0.00 0.00 -0.00 -0.10 -0.00 -0.00 -0.21 17 8 0.04 -0.11 0.00 0.00 -0.00 0.08 0.00 -0.00 0.06 18 1 0.18 0.46 0.00 -0.00 -0.00 0.61 0.00 0.00 -0.33 19 1 0.30 0.19 0.00 -0.46 -0.08 -0.18 0.18 -0.18 -0.17 20 1 0.30 0.19 -0.00 0.46 0.08 -0.18 -0.18 0.18 -0.17 7 8 9 A' A" A' Frequencies -- 225.3400 298.2526 301.0283 Red. masses -- 5.3943 3.7221 8.4252 Frc consts -- 0.1614 0.1951 0.4498 IR Inten -- 10.7405 6.9483 4.1796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.11 0.00 0.00 -0.00 0.04 0.03 -0.24 -0.00 2 8 0.10 0.00 -0.00 0.00 -0.00 -0.13 0.14 -0.15 0.00 3 6 0.11 0.11 -0.00 0.00 -0.00 0.04 0.12 -0.15 -0.00 4 6 0.06 0.08 -0.00 0.00 -0.00 0.23 -0.08 -0.09 -0.00 5 6 0.03 -0.06 0.00 0.00 0.00 0.09 -0.09 0.06 -0.00 6 6 -0.13 -0.11 0.00 -0.00 0.00 -0.13 -0.07 0.11 0.00 7 6 -0.20 -0.05 0.00 -0.00 0.00 -0.23 -0.11 0.18 0.00 8 6 -0.18 0.08 0.00 -0.00 0.00 -0.17 -0.14 0.03 0.00 9 6 -0.03 0.14 0.00 -0.00 0.00 0.17 -0.17 -0.00 -0.00 10 1 -0.01 0.25 -0.00 -0.00 0.00 0.31 -0.15 0.05 -0.00 11 1 -0.30 0.17 0.00 -0.00 0.00 -0.24 -0.06 -0.04 0.00 12 6 -0.01 -0.00 -0.00 -0.00 0.00 0.15 -0.01 0.30 -0.00 13 8 0.26 -0.19 0.00 0.00 0.00 -0.00 0.03 0.28 0.00 14 1 0.01 0.27 -0.00 -0.00 0.00 0.72 -0.01 0.36 -0.00 15 1 -0.15 -0.23 0.00 -0.00 -0.00 -0.16 -0.09 0.06 0.00 16 1 0.14 -0.14 0.00 0.00 0.00 0.11 -0.19 0.13 -0.00 17 8 0.08 0.13 -0.00 0.00 -0.00 -0.08 0.26 -0.27 -0.00 18 1 -0.14 -0.33 -0.00 0.00 -0.00 0.10 0.04 -0.33 -0.00 19 1 -0.28 -0.03 -0.00 -0.06 0.10 0.08 -0.03 -0.20 -0.00 20 1 -0.28 -0.03 0.00 0.06 -0.10 0.08 -0.03 -0.20 0.00 10 11 12 A' A" A' Frequencies -- 332.9479 421.0323 482.1695 Red. masses -- 4.1490 2.8653 6.4717 Frc consts -- 0.2710 0.2993 0.8865 IR Inten -- 8.0132 0.2670 10.4371 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.07 -0.00 0.00 0.00 -0.00 0.15 -0.17 0.00 2 8 -0.05 -0.19 0.00 -0.00 -0.00 0.00 0.21 -0.07 0.00 3 6 -0.04 -0.08 0.00 -0.00 -0.00 -0.01 0.14 0.15 -0.00 4 6 0.09 0.02 -0.00 0.00 -0.00 -0.03 -0.19 0.00 -0.00 5 6 0.08 0.01 -0.00 0.00 -0.00 -0.21 -0.25 0.02 0.00 6 6 -0.02 -0.02 0.00 0.00 -0.00 0.22 -0.07 0.08 0.00 7 6 -0.10 0.04 0.00 -0.00 0.00 0.01 0.08 -0.04 -0.00 8 6 -0.09 0.07 0.00 -0.00 0.00 -0.19 0.05 -0.10 0.00 9 6 0.02 0.09 -0.00 0.00 0.00 0.20 -0.14 -0.14 0.00 10 1 0.04 0.19 -0.00 0.00 0.00 0.45 -0.18 -0.33 0.00 11 1 -0.13 0.11 0.00 -0.00 0.00 -0.42 0.13 -0.18 0.00 12 6 -0.04 0.07 -0.00 -0.00 0.00 -0.04 0.06 -0.07 -0.00 13 8 0.05 0.01 -0.00 0.00 0.00 0.02 -0.04 -0.01 0.00 14 1 -0.03 0.17 -0.00 0.00 0.00 -0.13 0.05 -0.17 0.00 15 1 -0.04 -0.13 0.00 -0.00 -0.00 0.50 -0.04 0.28 0.00 16 1 0.12 -0.02 -0.00 0.00 -0.00 -0.44 -0.33 0.08 0.00 17 8 -0.22 0.07 0.00 -0.00 0.00 0.02 -0.04 0.33 0.00 18 1 0.27 0.24 0.00 0.00 0.00 -0.01 0.16 -0.21 0.00 19 1 0.46 -0.17 0.01 0.00 -0.01 -0.01 0.13 -0.14 0.01 20 1 0.46 -0.17 -0.01 -0.00 0.01 -0.01 0.13 -0.14 -0.01 13 14 15 A" A' A' Frequencies -- 482.8128 519.4134 646.6771 Red. masses -- 3.1222 7.0293 7.0372 Frc consts -- 0.4288 1.1174 1.7339 IR Inten -- 6.3446 3.7952 0.0099 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.06 0.10 0.00 0.01 -0.01 0.00 2 8 0.00 -0.00 -0.06 0.03 0.09 -0.00 0.01 -0.01 -0.00 3 6 0.00 0.00 0.11 0.04 0.04 -0.00 -0.01 0.01 0.00 4 6 -0.00 0.00 0.26 0.09 -0.13 0.00 0.12 0.08 -0.00 5 6 -0.00 0.00 -0.10 0.09 -0.24 -0.00 0.09 0.34 -0.00 6 6 -0.00 0.00 -0.07 -0.01 -0.25 -0.00 -0.33 0.19 0.00 7 6 0.00 -0.00 0.27 -0.08 -0.08 0.00 -0.12 -0.07 -0.00 8 6 0.00 -0.00 -0.09 -0.10 -0.22 -0.00 -0.11 -0.31 0.00 9 6 -0.00 -0.00 -0.09 0.03 -0.17 -0.00 0.31 -0.16 0.00 10 1 -0.00 -0.00 -0.42 0.05 -0.09 -0.00 0.33 -0.03 0.00 11 1 0.00 -0.00 -0.44 -0.08 -0.23 -0.00 -0.24 -0.20 0.00 12 6 0.00 -0.00 0.01 0.12 0.21 0.00 0.03 -0.04 0.00 13 8 -0.00 -0.00 -0.01 -0.01 0.34 0.00 -0.04 -0.00 0.00 14 1 0.00 -0.00 -0.32 0.12 0.21 -0.00 0.02 -0.07 -0.00 15 1 -0.00 0.00 -0.38 -0.05 -0.43 -0.00 -0.35 0.08 0.00 16 1 -0.00 0.00 -0.44 0.18 -0.31 -0.00 0.22 0.24 -0.00 17 8 -0.00 0.00 -0.05 -0.10 0.16 -0.00 0.04 -0.02 -0.00 18 1 0.00 -0.00 0.03 -0.06 -0.01 0.00 0.01 -0.01 -0.00 19 1 -0.02 0.05 0.03 -0.12 0.13 -0.00 0.01 -0.01 -0.00 20 1 0.02 -0.05 0.03 -0.12 0.13 0.00 0.01 -0.01 0.00 16 17 18 A' A" A" Frequencies -- 696.6085 704.3510 779.9706 Red. masses -- 6.1650 4.1480 2.6929 Frc consts -- 1.7626 1.2124 0.9652 IR Inten -- 13.4751 12.4543 42.0226 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 8 -0.12 -0.08 -0.00 0.00 0.00 -0.07 -0.00 -0.00 -0.06 3 6 -0.05 0.07 0.00 0.00 -0.00 0.28 -0.00 0.00 0.27 4 6 -0.05 0.20 0.00 0.00 -0.00 0.14 -0.00 0.00 -0.16 5 6 -0.17 -0.11 -0.00 0.00 0.00 -0.18 0.00 -0.00 0.01 6 6 -0.22 -0.13 0.00 0.00 0.00 0.16 0.00 -0.00 -0.11 7 6 0.04 -0.21 -0.00 -0.00 0.00 -0.22 -0.00 0.00 0.13 8 6 0.07 0.13 0.00 -0.00 -0.00 0.16 0.00 -0.00 -0.10 9 6 0.10 0.17 -0.00 -0.00 -0.00 -0.19 0.00 -0.00 0.01 10 1 0.08 0.05 -0.00 -0.00 -0.00 -0.18 0.00 -0.00 0.57 11 1 -0.19 0.35 0.00 0.00 -0.00 0.55 0.00 -0.00 0.18 12 6 0.30 -0.11 -0.00 -0.00 0.00 -0.04 -0.00 0.00 0.04 13 8 -0.06 0.18 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 14 1 0.28 -0.29 0.00 -0.00 0.00 0.18 -0.00 0.00 -0.25 15 1 -0.19 0.05 0.00 0.00 -0.00 0.55 0.00 -0.00 0.24 16 1 0.06 -0.30 -0.00 -0.00 0.00 -0.19 0.00 -0.00 0.60 17 8 0.11 -0.06 -0.00 -0.00 0.00 -0.08 0.00 0.00 -0.08 18 1 0.01 0.17 0.00 -0.00 -0.00 0.04 -0.00 0.00 0.03 19 1 0.14 -0.12 0.01 -0.03 0.06 0.02 -0.02 0.04 0.01 20 1 0.14 -0.12 -0.01 0.03 -0.06 0.02 0.02 -0.04 0.01 19 20 21 A' A' A" Frequencies -- 816.5092 856.2991 865.5431 Red. masses -- 4.8121 5.3546 1.2657 Frc consts -- 1.8902 2.3133 0.5587 IR Inten -- 49.7356 23.9952 0.7222 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 2 8 0.23 0.13 -0.00 0.17 0.10 -0.00 -0.00 -0.00 0.01 3 6 0.01 -0.21 0.00 -0.05 -0.09 -0.00 0.00 0.00 -0.03 4 6 0.04 -0.07 -0.00 -0.04 0.06 0.00 0.00 0.00 0.03 5 6 0.03 0.07 -0.00 -0.18 -0.12 -0.00 0.00 0.00 -0.07 6 6 -0.05 0.05 -0.00 -0.15 -0.04 -0.00 0.00 0.00 -0.09 7 6 0.01 -0.04 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 8 6 -0.09 0.08 -0.00 0.25 0.08 -0.00 -0.00 -0.00 0.06 9 6 -0.10 0.10 -0.00 0.27 -0.00 -0.00 -0.00 -0.00 0.06 10 1 -0.06 0.30 0.00 0.23 -0.26 0.00 -0.00 0.00 -0.45 11 1 -0.19 0.16 0.00 0.16 0.17 0.00 -0.00 -0.00 -0.39 12 6 0.22 -0.15 0.00 -0.22 0.16 0.00 0.00 -0.00 0.01 13 8 -0.04 0.04 -0.00 0.04 -0.02 -0.00 -0.00 -0.00 -0.00 14 1 0.20 -0.33 -0.00 -0.20 0.38 -0.00 0.00 -0.00 -0.04 15 1 -0.04 0.07 0.00 -0.14 0.10 0.00 0.00 -0.00 0.62 16 1 -0.03 0.13 0.00 -0.06 -0.22 0.00 0.00 0.00 0.48 17 8 -0.22 -0.09 -0.00 -0.13 -0.08 -0.00 0.00 0.00 0.01 18 1 0.05 -0.45 -0.00 0.07 -0.36 -0.00 -0.00 0.00 -0.00 19 1 -0.24 0.17 -0.02 -0.14 0.07 -0.01 0.00 -0.00 -0.00 20 1 -0.24 0.17 0.02 -0.14 0.07 0.01 -0.00 0.00 -0.00 22 23 24 A" A' A" Frequencies -- 878.0971 982.1037 994.8993 Red. masses -- 1.8669 7.6481 1.3817 Frc consts -- 0.8481 4.3463 0.8058 IR Inten -- 15.4858 11.1809 0.5485 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.19 0.43 0.00 0.00 -0.00 0.00 2 8 -0.00 -0.00 0.03 0.03 -0.37 -0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.16 0.26 -0.16 0.00 -0.00 0.00 -0.03 4 6 0.00 0.00 0.16 0.08 -0.14 -0.00 -0.00 0.00 0.05 5 6 0.00 0.00 -0.05 -0.10 -0.02 -0.00 0.00 0.00 -0.12 6 6 0.00 0.00 -0.06 -0.17 0.06 0.00 0.00 -0.00 0.08 7 6 0.00 0.00 0.04 0.01 0.01 0.00 -0.00 -0.00 0.02 8 6 -0.00 -0.00 -0.08 0.09 0.10 0.00 -0.00 -0.00 0.03 9 6 -0.00 -0.00 -0.10 0.01 -0.00 -0.00 0.00 -0.00 -0.05 10 1 -0.00 -0.00 0.48 0.03 0.03 0.00 -0.00 -0.00 0.31 11 1 -0.00 -0.00 0.64 0.09 0.12 -0.00 -0.00 -0.00 -0.23 12 6 0.00 -0.00 0.04 -0.01 -0.00 -0.00 0.00 0.00 -0.07 13 8 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.02 14 1 0.00 -0.00 -0.24 -0.01 0.01 0.00 0.00 -0.00 0.28 15 1 0.00 -0.00 0.45 -0.15 0.22 -0.00 0.00 -0.00 -0.49 16 1 0.00 0.00 0.16 -0.17 0.03 0.00 0.00 -0.00 0.71 17 8 0.00 0.00 0.04 0.00 0.08 -0.00 0.00 -0.00 0.01 18 1 -0.00 0.00 -0.02 -0.18 0.38 -0.00 0.00 -0.00 -0.00 19 1 0.01 -0.02 -0.01 -0.06 0.27 -0.03 0.00 -0.00 -0.00 20 1 -0.01 0.02 -0.01 -0.06 0.27 0.03 -0.00 0.00 -0.00 25 26 27 A" A" A' Frequencies -- 1005.3015 1032.1826 1036.0775 Red. masses -- 1.3851 1.7931 2.6661 Frc consts -- 0.8248 1.1255 1.6862 IR Inten -- 0.0062 1.3840 17.5769 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 -0.01 0.03 0.00 2 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.03 -0.00 3 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.01 -0.00 5 6 0.00 0.00 0.06 0.00 0.00 0.02 -0.17 -0.08 0.00 6 6 0.00 -0.00 -0.06 -0.00 -0.00 -0.05 0.19 0.04 -0.00 7 6 -0.00 -0.00 0.02 -0.00 -0.00 0.12 -0.00 0.01 0.00 8 6 -0.00 -0.00 0.11 0.00 0.00 -0.07 -0.18 -0.09 -0.00 9 6 0.00 0.00 -0.11 -0.00 -0.00 0.04 0.19 0.04 0.00 10 1 -0.00 -0.00 0.61 -0.00 -0.00 -0.19 0.25 0.35 -0.00 11 1 -0.00 -0.00 -0.59 0.00 -0.00 0.36 -0.47 0.15 0.00 12 6 0.00 0.00 -0.05 0.00 -0.00 -0.21 0.01 0.00 -0.00 13 8 0.00 0.00 0.01 -0.00 0.00 0.05 -0.00 -0.00 0.00 14 1 0.00 -0.00 0.19 0.00 0.00 0.84 0.00 -0.03 0.00 15 1 0.00 -0.00 0.31 -0.00 -0.00 0.24 0.26 0.37 0.00 16 1 0.00 0.00 -0.32 0.00 -0.00 -0.09 -0.44 0.14 -0.00 17 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 20 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 28 29 30 A' A' A" Frequencies -- 1123.2954 1133.1105 1172.5857 Red. masses -- 2.1234 2.0539 1.2779 Frc consts -- 1.5786 1.5537 1.0352 IR Inten -- 114.9707 50.5608 0.9995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.09 -0.00 0.02 0.09 0.00 -0.00 0.00 -0.14 2 8 -0.08 0.10 0.00 0.07 -0.09 -0.00 0.00 -0.00 0.06 3 6 0.09 -0.04 -0.00 -0.08 0.03 0.00 -0.00 0.00 -0.01 4 6 0.08 -0.12 -0.00 -0.03 0.18 0.00 -0.00 0.00 -0.00 5 6 -0.03 -0.11 0.00 0.01 -0.05 -0.00 0.00 0.00 0.00 6 6 -0.10 0.09 0.00 0.02 0.02 -0.00 0.00 -0.00 0.00 7 6 0.02 0.06 -0.00 0.02 0.02 0.00 0.00 -0.00 0.00 8 6 0.02 -0.03 -0.00 -0.03 -0.12 0.00 -0.00 -0.00 -0.00 9 6 -0.00 0.05 -0.00 -0.06 0.06 0.00 -0.00 0.00 -0.00 10 1 0.11 0.58 0.00 -0.05 0.19 -0.00 -0.00 -0.00 0.01 11 1 0.31 -0.27 -0.00 0.31 -0.42 0.00 0.00 -0.00 -0.00 12 6 0.00 -0.01 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 13 8 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 14 1 -0.00 -0.05 -0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.00 15 1 -0.03 0.48 -0.00 0.07 0.30 0.00 0.00 -0.00 -0.00 16 1 0.14 -0.27 -0.00 0.47 -0.44 -0.00 0.00 -0.00 -0.00 17 8 -0.00 0.03 0.00 -0.01 -0.04 -0.00 -0.00 -0.00 0.00 18 1 -0.03 0.19 0.00 0.05 -0.23 -0.00 -0.00 0.00 0.30 19 1 0.06 -0.07 0.03 -0.09 0.08 -0.04 -0.16 0.62 0.17 20 1 0.06 -0.07 -0.03 -0.09 0.08 0.04 0.16 -0.62 0.17 31 32 33 A' A' A' Frequencies -- 1188.9341 1212.7823 1220.2122 Red. masses -- 1.2753 1.6740 2.3271 Frc consts -- 1.0622 1.4507 2.0415 IR Inten -- 3.8587 85.0599 68.4400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.15 -0.02 0.00 -0.06 -0.01 0.00 2 8 -0.01 0.02 -0.00 0.13 0.02 -0.00 0.05 0.01 -0.00 3 6 0.03 -0.02 0.00 -0.03 -0.00 0.00 0.00 -0.01 0.00 4 6 0.00 -0.01 -0.00 -0.02 0.03 0.00 -0.01 0.03 0.00 5 6 0.05 -0.00 0.00 0.01 0.03 0.00 -0.02 -0.09 0.00 6 6 0.01 0.05 0.00 0.02 -0.02 0.00 -0.00 0.04 0.00 7 6 0.03 -0.10 0.00 0.02 -0.08 -0.00 -0.06 0.26 -0.00 8 6 -0.02 0.02 -0.00 0.01 -0.03 -0.00 -0.06 0.05 -0.00 9 6 -0.04 -0.03 -0.00 -0.02 0.03 -0.00 0.07 -0.08 -0.00 10 1 -0.10 -0.34 -0.00 -0.00 0.15 -0.00 -0.01 -0.55 -0.00 11 1 -0.41 0.35 -0.00 0.06 -0.08 0.00 -0.13 0.12 0.00 12 6 -0.03 0.03 -0.00 -0.02 0.02 -0.00 0.07 -0.07 -0.00 13 8 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.02 -0.00 14 1 -0.03 0.13 0.00 -0.02 0.09 0.00 0.05 -0.33 0.00 15 1 0.12 0.59 0.00 0.02 0.00 0.00 -0.05 -0.17 0.00 16 1 0.34 -0.24 -0.00 -0.03 0.07 0.00 0.33 -0.39 0.00 17 8 -0.00 0.00 0.00 -0.03 -0.03 -0.00 -0.02 -0.01 -0.00 18 1 -0.01 0.05 0.00 -0.20 0.64 -0.00 -0.08 0.26 -0.00 19 1 0.01 -0.00 0.01 0.41 -0.21 0.11 0.16 -0.07 0.05 20 1 0.01 -0.00 -0.01 0.41 -0.21 -0.11 0.16 -0.07 -0.05 34 35 36 A' A' A' Frequencies -- 1287.1667 1332.0963 1340.9644 Red. masses -- 5.6166 1.4522 5.9377 Frc consts -- 5.4827 1.5183 6.2907 IR Inten -- 455.2350 8.5739 46.5980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 8 -0.13 0.09 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.00 3 6 0.38 -0.27 0.00 0.02 -0.01 0.00 -0.09 0.06 -0.00 4 6 -0.01 0.32 -0.00 -0.05 -0.01 -0.00 0.39 0.08 0.00 5 6 -0.09 0.08 0.00 -0.05 0.06 -0.00 -0.16 0.09 0.00 6 6 0.08 -0.08 0.00 -0.01 -0.01 -0.00 -0.10 -0.23 -0.00 7 6 0.03 -0.03 0.00 0.15 0.02 0.00 0.24 0.06 -0.00 8 6 -0.05 -0.09 -0.00 0.00 -0.02 0.00 -0.20 0.16 -0.00 9 6 -0.02 0.04 0.00 -0.02 -0.06 0.00 -0.08 -0.20 -0.00 10 1 -0.11 -0.41 0.00 0.09 0.53 0.00 -0.07 -0.16 -0.00 11 1 0.18 -0.29 -0.00 -0.37 0.29 0.00 0.24 -0.21 0.00 12 6 -0.03 0.02 0.00 -0.05 0.04 -0.00 -0.05 0.05 -0.00 13 8 0.01 0.00 0.00 0.02 -0.01 0.00 0.02 -0.02 -0.00 14 1 -0.03 0.03 0.00 -0.06 -0.17 0.00 -0.08 -0.24 0.00 15 1 0.05 -0.27 0.00 -0.10 -0.46 0.00 0.04 0.51 0.00 16 1 -0.02 0.03 -0.00 0.34 -0.28 -0.00 -0.23 0.15 0.00 17 8 -0.07 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.00 18 1 -0.05 0.34 0.00 0.00 -0.00 0.00 0.00 -0.07 -0.00 19 1 -0.14 0.16 0.06 -0.01 0.01 -0.00 0.06 -0.06 -0.01 20 1 -0.14 0.16 -0.06 -0.01 0.01 0.00 0.06 -0.06 0.01 37 38 39 A' A' A' Frequencies -- 1412.5088 1447.3331 1471.8458 Red. masses -- 1.5304 2.0667 1.2008 Frc consts -- 1.7991 2.5507 1.5326 IR Inten -- 24.7482 16.5623 22.6884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.05 -0.08 -0.00 2 8 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.04 -0.03 -0.00 3 6 0.01 -0.01 -0.00 -0.02 0.02 0.00 -0.03 0.05 -0.00 4 6 -0.04 -0.01 -0.00 0.12 0.05 0.00 0.01 -0.01 0.00 5 6 -0.05 0.08 -0.00 -0.00 -0.12 0.00 0.01 -0.01 -0.00 6 6 0.04 -0.05 0.00 -0.06 0.10 -0.00 -0.01 0.00 0.00 7 6 -0.03 0.02 0.00 0.12 0.05 -0.00 0.01 0.01 0.00 8 6 -0.02 0.08 -0.00 0.02 -0.11 -0.00 0.00 0.00 0.00 9 6 0.03 -0.09 0.00 -0.07 0.07 -0.00 -0.00 -0.01 -0.00 10 1 0.10 0.22 0.00 -0.14 -0.20 -0.00 0.00 0.03 0.00 11 1 0.15 -0.05 -0.00 -0.31 0.15 -0.00 -0.02 0.02 0.00 12 6 0.07 -0.07 0.00 0.03 -0.02 -0.00 0.00 -0.00 0.00 13 8 -0.06 -0.02 0.00 -0.06 -0.04 -0.00 -0.00 -0.00 0.00 14 1 0.17 0.86 0.00 0.11 0.71 0.00 0.00 0.02 0.00 15 1 0.07 0.04 -0.00 -0.15 -0.32 0.00 -0.01 0.02 0.00 16 1 0.25 -0.17 -0.00 -0.27 0.09 0.00 -0.03 0.02 -0.00 17 8 0.00 0.01 -0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.00 18 1 0.00 0.00 0.00 0.00 -0.05 -0.00 -0.02 0.67 0.00 19 1 -0.01 0.01 0.00 0.04 -0.03 -0.00 -0.38 0.34 0.08 20 1 -0.01 0.01 -0.00 0.04 -0.03 0.00 -0.38 0.34 -0.08 40 41 42 A" A' A' Frequencies -- 1483.3264 1496.0777 1535.6120 Red. masses -- 1.0453 1.0471 2.3801 Frc consts -- 1.3550 1.3808 3.3069 IR Inten -- 9.8430 10.1772 16.1232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.06 -0.03 -0.04 0.00 -0.00 0.01 -0.00 2 8 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 4 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.15 0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.11 -0.05 -0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.12 -0.00 7 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.07 0.14 -0.00 8 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.14 -0.05 -0.00 9 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.07 -0.13 0.00 10 1 0.00 0.00 0.00 0.00 0.02 -0.00 0.04 0.50 -0.00 11 1 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.31 0.34 0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.03 -0.00 13 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.02 -0.00 15 1 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.05 0.47 -0.00 16 1 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.30 0.31 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 18 1 0.00 -0.00 0.73 0.00 -0.27 -0.00 -0.00 -0.02 0.00 19 1 0.46 -0.14 0.06 0.29 0.46 0.40 0.01 -0.03 -0.01 20 1 -0.46 0.14 0.06 0.29 0.46 -0.40 0.01 -0.03 0.01 43 44 45 A' A' A' Frequencies -- 1606.4003 1646.2034 1759.5261 Red. masses -- 6.6045 5.5197 11.2862 Frc consts -- 10.0414 8.8133 20.5868 IR Inten -- 0.4712 9.5364 508.1932 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 0.03 0.00 2 8 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.00 3 6 0.00 -0.06 0.00 -0.02 0.02 -0.00 0.40 0.54 -0.00 4 6 -0.34 -0.08 -0.00 0.07 -0.18 0.00 -0.05 -0.08 0.00 5 6 0.25 -0.03 0.00 -0.16 0.24 -0.00 0.02 0.03 0.00 6 6 -0.18 -0.19 0.00 0.02 -0.29 0.00 -0.00 -0.04 0.00 7 6 0.34 0.13 0.00 -0.05 0.19 -0.00 -0.04 -0.01 -0.00 8 6 -0.23 0.02 -0.00 0.16 -0.24 -0.00 0.01 0.00 -0.00 9 6 0.16 0.15 -0.00 -0.03 0.29 -0.00 0.02 0.01 -0.00 10 1 0.10 -0.26 -0.00 -0.16 -0.36 0.00 0.03 0.00 -0.00 11 1 0.09 -0.26 0.00 -0.34 0.16 -0.00 0.01 0.02 -0.00 12 6 0.01 0.06 -0.00 -0.01 -0.06 0.00 0.19 0.30 -0.00 13 8 -0.04 -0.06 0.00 0.01 0.02 -0.00 -0.14 -0.20 -0.00 14 1 0.03 0.22 0.00 0.01 0.07 -0.00 0.11 -0.22 -0.00 15 1 -0.08 0.39 0.00 0.15 0.35 -0.00 0.02 0.08 0.00 16 1 -0.15 0.33 -0.00 0.34 -0.17 -0.00 0.01 0.05 0.00 17 8 0.02 0.05 0.00 0.01 0.01 0.00 -0.26 -0.34 0.00 18 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.02 -0.22 0.00 19 1 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.12 -0.05 -0.02 20 1 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.12 -0.05 0.02 46 47 48 A' A' A' Frequencies -- 1766.9503 2891.3500 3053.4830 Red. masses -- 10.3376 1.0833 1.0291 Frc consts -- 19.0161 5.3360 5.6532 IR Inten -- 78.0404 112.6954 33.4666 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.00 2 8 0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.20 -0.28 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.05 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.04 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 7 6 -0.10 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 0.07 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 6 -0.03 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 -0.03 0.09 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 0.34 0.53 0.00 -0.08 0.01 -0.00 0.00 -0.00 0.00 13 8 -0.24 -0.34 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 14 1 0.19 -0.40 0.00 0.99 -0.11 0.00 -0.00 0.00 0.00 15 1 0.04 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 16 1 0.04 -0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 17 8 0.13 0.17 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 18 1 -0.01 0.11 0.00 0.00 0.00 -0.00 0.46 0.04 -0.00 19 1 -0.06 0.03 0.01 -0.00 -0.00 0.00 -0.20 -0.29 0.52 20 1 -0.06 0.03 -0.01 -0.00 -0.00 -0.00 -0.20 -0.29 -0.52 49 50 51 A" A' A' Frequencies -- 3125.8756 3155.6439 3162.8528 Red. masses -- 1.1073 1.1069 1.0894 Frc consts -- 6.3745 6.4941 6.4210 IR Inten -- 14.4617 11.7903 5.7390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.10 -0.09 -0.03 -0.00 0.00 0.00 0.00 2 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.08 0.02 0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 9 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.00 11 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 12 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 15 1 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.96 -0.18 -0.00 16 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.11 -0.13 0.00 17 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 18 1 -0.00 -0.00 -0.02 0.89 0.08 -0.00 -0.01 -0.00 0.00 19 1 -0.24 -0.34 0.57 0.09 0.14 -0.27 -0.00 -0.00 0.00 20 1 0.24 0.34 0.57 0.09 0.14 0.27 -0.00 -0.00 -0.00 52 53 54 A' A' A' Frequencies -- 3189.8498 3202.0327 3210.2795 Red. masses -- 1.0893 1.0923 1.0931 Frc consts -- 6.5302 6.5986 6.6375 IR Inten -- 0.3126 1.0739 0.6795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.05 -0.07 -0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.05 -0.06 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 9 6 0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.08 0.02 0.00 10 1 -0.32 0.06 0.00 0.06 -0.01 -0.00 0.92 -0.18 -0.00 11 1 0.61 0.72 -0.00 -0.01 -0.01 0.00 0.21 0.25 0.00 12 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 1 0.03 -0.01 -0.00 0.16 -0.03 -0.00 -0.02 0.00 -0.00 16 1 0.02 0.02 0.00 0.63 0.75 0.00 -0.03 -0.03 -0.00 17 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 18 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 164.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 582.387989 4120.879701 4691.910156 X -0.342017 0.939694 0.000000 Y 0.939694 0.342017 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) 0.14872 0.02102 0.01846 Rotational constants (GHZ): 3.09886 0.43795 0.38465 Zero-point vibrational energy 398800.0 (Joules/Mol) 95.31550 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 72.76 96.00 177.57 182.76 200.49 (Kelvin) 260.65 324.21 429.12 433.11 479.04 605.77 693.73 694.66 747.32 930.42 1002.26 1013.40 1122.20 1174.77 1232.02 1245.32 1263.39 1413.03 1431.44 1446.40 1485.08 1490.68 1616.17 1630.29 1687.09 1710.61 1744.92 1755.61 1851.95 1916.59 1929.35 2032.29 2082.39 2117.66 2134.18 2152.52 2209.40 2311.25 2368.52 2531.57 2542.25 4160.01 4393.28 4497.44 4540.27 4550.64 4589.48 4607.01 4618.88 Zero-point correction= 0.151895 (Hartree/Particle) Thermal correction to Energy= 0.162774 Thermal correction to Enthalpy= 0.163718 Thermal correction to Gibbs Free Energy= 0.114353 Sum of electronic and zero-point Energies= -573.477122 Sum of electronic and thermal Energies= -573.466243 Sum of electronic and thermal Enthalpies= -573.465299 Sum of electronic and thermal Free Energies= -573.514664 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 102.142 39.295 103.897 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.193 Rotational 0.889 2.981 30.799 Vibrational 100.365 33.333 31.904 Vibration 1 0.595 1.977 4.795 Vibration 2 0.598 1.970 4.248 Vibration 3 0.610 1.929 3.046 Vibration 4 0.611 1.926 2.991 Vibration 5 0.615 1.914 2.813 Vibration 6 0.630 1.865 2.316 Vibration 7 0.650 1.802 1.916 Vibration 8 0.691 1.677 1.427 Vibration 9 0.693 1.672 1.411 Vibration 10 0.715 1.610 1.246 Vibration 11 0.784 1.425 0.888 Vibration 12 0.838 1.290 0.704 Vibration 13 0.839 1.288 0.703 Vibration 14 0.874 1.207 0.611 Q Log10(Q) Ln(Q) Total Bot 0.251968D-52 -52.598655 -121.112878 Total V=0 0.185393D+18 17.268093 39.761254 Vib (Bot) 0.253990D-66 -66.595184 -153.341078 Vib (Bot) 1 0.408770D+01 0.611479 1.407983 Vib (Bot) 2 0.309247D+01 0.490305 1.128970 Vib (Bot) 3 0.165454D+01 0.218676 0.503521 Vib (Bot) 4 0.160609D+01 0.205769 0.473800 Vib (Bot) 5 0.145944D+01 0.164185 0.378051 Vib (Bot) 6 0.110822D+01 0.044626 0.102756 Vib (Bot) 7 0.875815D+00 -0.057588 -0.132600 Vib (Bot) 8 0.638261D+00 -0.195001 -0.449007 Vib (Bot) 9 0.631390D+00 -0.199702 -0.459831 Vib (Bot) 10 0.560166D+00 -0.251683 -0.579521 Vib (Bot) 11 0.416715D+00 -0.380161 -0.875352 Vib (Bot) 12 0.346216D+00 -0.460653 -1.060692 Vib (Bot) 13 0.345563D+00 -0.461472 -1.062580 Vib (Bot) 14 0.310928D+00 -0.507340 -1.168193 Vib (V=0) 0.186880D+04 3.271564 7.533054 Vib (V=0) 1 0.461817D+01 0.664470 1.529998 Vib (V=0) 2 0.363263D+01 0.560221 1.289957 Vib (V=0) 3 0.222844D+01 0.348000 0.801300 Vib (V=0) 4 0.218212D+01 0.338878 0.780295 Vib (V=0) 5 0.204271D+01 0.310207 0.714278 Vib (V=0) 6 0.171579D+01 0.234465 0.539875 Vib (V=0) 7 0.150849D+01 0.178542 0.411109 Vib (V=0) 8 0.131079D+01 0.117533 0.270629 Vib (V=0) 9 0.130539D+01 0.115740 0.266502 Vib (V=0) 10 0.125086D+01 0.097208 0.223829 Vib (V=0) 11 0.115089D+01 0.061032 0.140531 Vib (V=0) 12 0.110817D+01 0.044605 0.102706 Vib (V=0) 13 0.110779D+01 0.044459 0.102371 Vib (V=0) 14 0.108879D+01 0.036945 0.085069 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.825862D+08 7.916908 18.229354 Rotational 0.120122D+07 6.079622 13.998846 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016175 -0.000000000 0.000007679 2 8 -0.000032340 -0.000000000 -0.000081557 3 6 -0.000055201 -0.000000000 0.000012633 4 6 0.000043393 -0.000000000 0.000054514 5 6 0.000006003 0.000000000 0.000068578 6 6 -0.000006228 -0.000000000 -0.000046782 7 6 -0.000089525 -0.000000000 -0.000050645 8 6 0.000058509 -0.000000000 0.000046258 9 6 0.000004291 -0.000000000 -0.000007221 10 1 0.000020766 -0.000000000 0.000022108 11 1 0.000003189 0.000000000 0.000003701 12 6 0.000009011 0.000000000 0.000011498 13 8 0.000012196 -0.000000000 -0.000012428 14 1 -0.000012228 0.000000000 -0.000013557 15 1 -0.000009322 0.000000000 0.000003816 16 1 -0.000017665 -0.000000000 -0.000009880 17 8 0.000042143 -0.000000000 -0.000037627 18 1 0.000006443 0.000000000 0.000025429 19 1 0.000000194 0.000000860 0.000001741 20 1 0.000000194 -0.000000860 0.000001741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089525 RMS 0.000027523 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097792 RMS 0.000020104 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 --- 0.00235 0.00320 0.00540 0.01552 0.01711 Eigenvalues --- 0.01760 0.02083 0.02106 0.02184 0.02398 Eigenvalues --- 0.02649 0.02699 0.02827 0.06858 0.07515 Eigenvalues --- 0.08246 0.08439 0.11115 0.11247 0.11803 Eigenvalues --- 0.12559 0.12656 0.13863 0.17594 0.18415 Eigenvalues --- 0.18587 0.18692 0.19420 0.19674 0.20517 Eigenvalues --- 0.22281 0.22935 0.24331 0.26044 0.28841 Eigenvalues --- 0.29897 0.30185 0.33804 0.33903 0.34444 Eigenvalues --- 0.35321 0.35506 0.36031 0.36252 0.36563 Eigenvalues --- 0.37815 0.41446 0.42140 0.44769 0.45421 Eigenvalues --- 0.45868 0.50578 0.83463 0.84213 Angle between quadratic step and forces= 29.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016612 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.18D-11 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71982 -0.00004 0.00000 -0.00009 -0.00009 2.71972 R2 2.05364 -0.00001 0.00000 -0.00003 -0.00003 2.05361 R3 2.05877 -0.00000 0.00000 -0.00000 -0.00000 2.05877 R4 2.05877 -0.00000 0.00000 -0.00000 -0.00000 2.05877 R5 2.54510 0.00003 0.00000 0.00004 0.00004 2.54514 R6 2.82221 0.00007 0.00000 0.00017 0.00017 2.82238 R7 2.28323 0.00006 0.00000 0.00007 0.00007 2.28330 R8 2.63697 -0.00002 0.00000 0.00000 0.00000 2.63697 R9 2.64631 0.00000 0.00000 -0.00004 -0.00004 2.64627 R10 2.62060 -0.00005 0.00000 -0.00016 -0.00016 2.62045 R11 2.04458 -0.00001 0.00000 -0.00002 -0.00002 2.04456 R12 2.63844 -0.00001 0.00000 0.00003 0.00003 2.63847 R13 2.04988 -0.00001 0.00000 -0.00001 -0.00001 2.04986 R14 2.64239 -0.00010 0.00000 -0.00026 -0.00026 2.64213 R15 2.79980 -0.00001 0.00000 -0.00002 -0.00002 2.79978 R16 2.61568 -0.00000 0.00000 0.00004 0.00004 2.61572 R17 2.04613 -0.00000 0.00000 -0.00000 -0.00000 2.04613 R18 2.04298 -0.00003 0.00000 -0.00007 -0.00007 2.04291 R19 2.28451 -0.00002 0.00000 -0.00002 -0.00002 2.28448 R20 2.09709 -0.00002 0.00000 -0.00005 -0.00005 2.09704 A1 1.84040 -0.00004 0.00000 -0.00020 -0.00020 1.84020 A2 1.92528 0.00000 0.00000 0.00003 0.00003 1.92531 A3 1.92528 0.00000 0.00000 0.00003 0.00003 1.92531 A4 1.93295 0.00001 0.00000 0.00005 0.00005 1.93300 A5 1.93295 0.00001 0.00000 0.00005 0.00005 1.93300 A6 1.90645 0.00001 0.00000 0.00004 0.00004 1.90649 A7 2.01671 -0.00001 0.00000 -0.00002 -0.00002 2.01669 A8 1.96377 0.00006 0.00000 0.00020 0.00020 1.96397 A9 2.15346 -0.00004 0.00000 -0.00011 -0.00011 2.15335 A10 2.16595 -0.00002 0.00000 -0.00009 -0.00009 2.16586 A11 2.05499 0.00001 0.00000 0.00005 0.00005 2.05504 A12 2.13372 0.00001 0.00000 -0.00003 -0.00003 2.13369 A13 2.09448 -0.00002 0.00000 -0.00002 -0.00002 2.09445 A14 2.09161 -0.00000 0.00000 -0.00004 -0.00004 2.09157 A15 2.07407 -0.00002 0.00000 -0.00015 -0.00015 2.07392 A16 2.11751 0.00002 0.00000 0.00019 0.00019 2.11770 A17 2.09894 0.00001 0.00000 0.00003 0.00003 2.09897 A18 2.09621 0.00000 0.00000 0.00007 0.00007 2.09628 A19 2.08804 -0.00001 0.00000 -0.00010 -0.00010 2.08794 A20 2.09156 0.00002 0.00000 0.00006 0.00006 2.09162 A21 2.08512 -0.00003 0.00000 -0.00017 -0.00017 2.08495 A22 2.10651 0.00001 0.00000 0.00011 0.00011 2.10662 A23 2.09497 -0.00001 0.00000 -0.00007 -0.00007 2.09490 A24 2.07364 0.00000 0.00000 0.00003 0.00003 2.07367 A25 2.11457 0.00001 0.00000 0.00004 0.00004 2.11461 A26 2.09482 0.00001 0.00000 0.00004 0.00004 2.09486 A27 2.08641 0.00000 0.00000 0.00005 0.00005 2.08645 A28 2.10196 -0.00001 0.00000 -0.00009 -0.00009 2.10187 A29 2.17653 0.00000 0.00000 0.00002 0.00002 2.17655 A30 2.00226 -0.00001 0.00000 -0.00007 -0.00007 2.00220 A31 2.10439 0.00001 0.00000 0.00005 0.00005 2.10444 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05386 -0.00001 0.00000 -0.00005 -0.00005 -1.05391 D3 1.05386 0.00001 0.00000 0.00005 0.00005 1.05391 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000500 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-5.329849D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4393 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0895 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0895 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3468 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4934 -DE/DX = 0.0001 ! ! R7 R(3,17) 1.2082 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3954 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4004 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3868 -DE/DX = -0.0001 ! ! R11 R(5,16) 1.0819 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3962 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0847 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3983 -DE/DX = -0.0001 ! ! R15 R(7,12) 1.4816 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3842 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0828 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0811 -DE/DX = 0.0 ! ! R19 R(12,13) 1.2089 -DE/DX = 0.0 ! ! R20 R(12,14) 1.1097 -DE/DX = 0.0 ! ! A1 A(2,1,18) 105.4473 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.3106 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.3106 -DE/DX = 0.0 ! ! A4 A(18,1,19) 110.7501 -DE/DX = 0.0 ! ! A5 A(18,1,20) 110.7501 -DE/DX = 0.0 ! ! A6 A(19,1,20) 109.2315 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.5491 -DE/DX = 0.0 ! ! A8 A(2,3,4) 112.5157 -DE/DX = 0.0001 ! ! A9 A(2,3,17) 123.3843 -DE/DX = 0.0 ! ! A10 A(4,3,17) 124.1 -DE/DX = 0.0 ! ! A11 A(3,4,5) 117.7421 -DE/DX = 0.0 ! ! A12 A(3,4,9) 122.2534 -DE/DX = 0.0 ! ! A13 A(5,4,9) 120.0046 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.8406 -DE/DX = 0.0 ! ! A15 A(4,5,16) 118.8353 -DE/DX = 0.0 ! ! A16 A(6,5,16) 121.3241 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.2602 -DE/DX = 0.0 ! ! A18 A(5,6,15) 120.1038 -DE/DX = 0.0 ! ! A19 A(7,6,15) 119.636 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.8375 -DE/DX = 0.0 ! ! A21 A(6,7,12) 119.4687 -DE/DX = 0.0 ! ! A22 A(8,7,12) 120.6938 -DE/DX = 0.0 ! ! A23 A(7,8,9) 120.0329 -DE/DX = 0.0 ! ! A24 A(7,8,11) 118.811 -DE/DX = 0.0 ! ! A25 A(9,8,11) 121.1561 -DE/DX = 0.0 ! ! A26 A(4,9,8) 120.0242 -DE/DX = 0.0 ! ! A27 A(4,9,10) 119.5423 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.4335 -DE/DX = 0.0 ! ! A29 A(7,12,13) 124.7062 -DE/DX = 0.0 ! ! A30 A(7,12,14) 114.7211 -DE/DX = 0.0 ! ! A31 A(13,12,14) 120.5727 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(19,1,2,3) -60.3819 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 60.3819 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,17) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D8 D(17,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(17,3,4,9) 180.0 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D11 D(3,4,5,16) 0.0 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D13 D(9,4,5,16) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,15) 180.0 -DE/DX = 0.0 ! ! D20 D(16,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(16,5,6,15) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D24 D(15,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(15,6,7,12) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D28 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D29 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D30 D(6,7,12,13) 180.0 -DE/DX = 0.0 ! ! D31 D(6,7,12,14) 0.0 -DE/DX = 0.0 ! ! D32 D(8,7,12,13) 0.0 -DE/DX = 0.0 ! ! D33 D(8,7,12,14) 180.0 -DE/DX = 0.0 ! ! D34 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D36 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D37 D(11,8,9,10) 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 0.902402D+00 0.229368D+01 0.765089D+01 x -0.784455D-02 -0.199389D-01 -0.665089D-01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.902368D+00 -0.229359D+01 -0.765060D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.120819D+03 0.179035D+02 0.199204D+02 aniso 0.992934D+02 0.147138D+02 0.163713D+02 xx 0.117528D+03 0.174158D+02 0.193777D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.652098D+02 0.966310D+01 0.107516D+02 zx -0.347277D+00 -0.514611D-01 -0.572582D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.179720D+03 0.266318D+02 0.296318D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.16636666 0.00000000 -0.47327415 8 0.16968378 0.00000000 -3.19309077 6 2.46724976 -0.00000000 -4.28795294 6 2.32133764 -0.00000000 -7.10638762 6 4.58860895 -0.00000000 -8.45289750 6 4.54904512 -0.00000000 -11.07320277 6 2.25029235 -0.00000000 -12.36822749 6 -0.02018723 0.00000000 -11.01650168 6 0.01334017 0.00000000 -8.40103329 1 -1.73474364 0.00000000 -7.34369351 1 -1.78461136 0.00000000 -12.05257861 6 2.24669931 -0.00000000 -15.16802578 8 0.36698011 -0.00000000 -16.46634157 1 4.15046945 -0.00000000 -16.04747358 1 6.30670527 -0.00000000 -12.12801124 1 6.35102348 -0.00000000 -7.41645094 8 4.42155179 -0.00000000 -3.10734905 1 -1.81375501 0.00000000 0.07130352 1 1.11971388 -1.67849269 0.24250822 1 1.11971388 1.67849269 0.24250822 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.902402D+00 0.229368D+01 0.765089D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.902402D+00 0.229368D+01 0.765089D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.120819D+03 0.179035D+02 0.199204D+02 aniso 0.992934D+02 0.147138D+02 0.163713D+02 xx 0.117538D+03 0.174174D+02 0.193794D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.652098D+02 0.966310D+01 0.107516D+02 zx 0.887840D+00 0.131564D+00 0.146385D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.179709D+03 0.266302D+02 0.296301D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C9H8O3\BESSELMAN\01-Jan -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C9H8O3 methyl 4-formylbenzoate conformer 1\\0,1\C,0.0902 112339,0.,0.2496711257\O,0.1044779957,0.,1.6888664579\C,1.3252881051,0 .,2.2576515964\C,1.2610427884,0.,3.7497178624\C,2.4669798715,0.,4.4518 035661\C,2.4580981014,0.,5.8385390023\C,1.2476537504,0.,6.5343852155\C 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The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 1 hours 5 minutes 50.7 seconds. Elapsed time: 0 days 1 hours 6 minutes 10.9 seconds. File lengths (MBytes): RWF= 235 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 1 10:09:20 2025.