Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/122254/Gau-1317081.inp" -scrdir="/scratch/webmo-1704971/122254/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1317082. 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 9-Mar-2024 ****************************************** ------------------------------------------------- #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; ------------------- C7H6O2 benzoic acid ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 O 8 B10 5 A9 6 D8 0 H 4 B11 5 A10 6 D9 0 H 3 B12 4 A11 5 D10 0 H 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.54 B8 1.5 B9 1.05 B10 1.275 B11 1.09 B12 1.09 B13 1.09 B14 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. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 0. D9 180. D10 180. D11 180. D12 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,15) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,14) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,13) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,12) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.54 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.5 estimate D2E/DX2 ! ! R14 R(8,11) 1.275 estimate D2E/DX2 ! ! R15 R(9,10) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,15) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,14) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,14) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,13) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,12) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,12) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 A(5,8,9) 120.0 estimate D2E/DX2 ! ! A20 A(5,8,11) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,11) 120.0 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 180.0 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(15,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(15,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,13) 180.0 estimate D2E/DX2 ! ! D11 D(14,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(14,2,3,13) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,12) 180.0 estimate D2E/DX2 ! ! D15 D(13,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(13,3,4,12) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(12,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(12,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,8,11) 180.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 180.0 estimate D2E/DX2 ! ! D28 D(6,5,8,11) 0.0 estimate D2E/DX2 ! ! D29 D(5,8,9,10) 180.0 estimate D2E/DX2 ! ! D30 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= 77 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 6 0 3.800985 0.000000 -0.770000 9 8 0 5.100024 0.000000 -0.020000 10 1 0 6.009350 0.000000 -0.545000 11 8 0 3.800985 0.000000 -2.045000 12 1 0 3.411274 0.000000 1.969500 13 1 0 1.233653 0.000000 3.226750 14 1 0 -0.943968 0.000000 1.969500 15 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 C 3.878194 4.389000 3.878194 2.567982 1.540000 9 O 5.100063 5.300643 4.427233 3.002962 2.632793 10 H 6.034013 6.323861 5.477140 4.052777 3.583727 11 O 4.316192 5.146350 4.906957 3.717006 2.441460 12 H 3.939000 3.454536 2.184034 1.090000 2.184034 13 H 3.454536 2.184034 1.090000 2.184034 3.454536 14 H 2.184034 1.090000 2.184034 3.454536 3.939000 15 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 C 2.567982 2.767081 0.000000 9 O 3.927853 4.257374 1.500000 0.000000 10 H 4.778625 4.938417 2.219797 1.050000 0.000000 11 O 2.892649 2.578783 1.275000 2.405852 2.669621 12 H 3.454536 4.355242 2.767081 2.609595 3.615620 13 H 3.939000 5.029000 4.750285 5.048783 6.085506 14 H 3.454536 4.355242 5.479000 6.363014 7.394007 15 H 2.184034 2.514500 4.750285 6.066750 6.953318 11 12 13 14 15 11 O 0.000000 12 H 4.033371 0.000000 13 H 5.863663 2.514500 0.000000 14 H 6.215367 4.355242 2.514500 0.000000 15 H 4.976402 5.029000 4.355242 2.514500 0.000000 Stoichiometry C7H6O2 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278308 -1.939891 0.000000 2 6 0 -0.044654 -2.652141 0.000000 3 6 0 1.188999 -1.939891 0.000000 4 6 0 1.188999 -0.515391 0.000000 5 6 0 -0.044654 0.196859 0.000000 6 6 0 -1.278308 -0.515391 0.000000 7 1 0 -2.222275 0.029609 0.000000 8 6 0 -0.044654 1.736859 0.000000 9 8 0 1.254384 2.486859 0.000000 10 1 0 1.254384 3.536859 0.000000 11 8 0 -1.148837 2.374359 0.000000 12 1 0 2.132966 0.029609 0.000000 13 1 0 2.132966 -2.484891 0.000000 14 1 0 -0.044654 -3.742141 0.000000 15 1 0 -2.222275 -2.484891 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6216542 1.1319401 0.8623991 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 219 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 78 symmetry adapted basis functions of A" symmetry. 279 basis functions, 426 primitive gaussians, 297 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 390.3440387961 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 279 RedAO= T EigKep= 3.80D-06 NBF= 201 78 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 201 78 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") 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') 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) = -420.916239462 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0068 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (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 -- -19.17301 -19.13024 -10.33879 -10.22631 -10.20814 Alpha occ. eigenvalues -- -10.20764 -10.20739 -10.20432 -10.20357 -1.05442 Alpha occ. eigenvalues -- -0.99088 -0.86845 -0.77627 -0.76295 -0.66059 Alpha occ. eigenvalues -- -0.62611 -0.59233 -0.53916 -0.50504 -0.47481 Alpha occ. eigenvalues -- -0.46020 -0.45726 -0.44149 -0.42789 -0.39490 Alpha occ. eigenvalues -- -0.37833 -0.37670 -0.36682 -0.32395 -0.28839 Alpha occ. eigenvalues -- -0.27698 -0.27340 Alpha virt. eigenvalues -- -0.08035 -0.03967 -0.01623 0.00143 0.01025 Alpha virt. eigenvalues -- 0.01962 0.02950 0.04548 0.04845 0.05080 Alpha virt. eigenvalues -- 0.06584 0.07328 0.07831 0.08476 0.08938 Alpha virt. eigenvalues -- 0.10048 0.11737 0.12181 0.12690 0.13474 Alpha virt. eigenvalues -- 0.13609 0.13734 0.15329 0.15334 0.15664 Alpha virt. eigenvalues -- 0.17201 0.17982 0.18486 0.18540 0.19093 Alpha virt. eigenvalues -- 0.19975 0.20642 0.21414 0.22025 0.22743 Alpha virt. eigenvalues -- 0.23265 0.23349 0.24222 0.24703 0.25538 Alpha virt. eigenvalues -- 0.25668 0.27006 0.28489 0.28921 0.29230 Alpha virt. eigenvalues -- 0.30045 0.30925 0.32337 0.33853 0.38840 Alpha virt. eigenvalues -- 0.40097 0.41799 0.42786 0.43997 0.44874 Alpha virt. eigenvalues -- 0.46639 0.49093 0.49957 0.50865 0.51295 Alpha virt. eigenvalues -- 0.51986 0.52315 0.54462 0.55366 0.57105 Alpha virt. eigenvalues -- 0.57687 0.58694 0.59277 0.60874 0.61038 Alpha virt. eigenvalues -- 0.62593 0.62931 0.62976 0.66035 0.66920 Alpha virt. eigenvalues -- 0.67580 0.68099 0.70890 0.71026 0.73569 Alpha virt. eigenvalues -- 0.74973 0.75227 0.75772 0.77140 0.78085 Alpha virt. eigenvalues -- 0.79840 0.80242 0.80769 0.82924 0.84956 Alpha virt. eigenvalues -- 0.85408 0.88519 0.92393 0.96554 0.98914 Alpha virt. eigenvalues -- 0.99553 1.01080 1.03653 1.04694 1.06496 Alpha virt. eigenvalues -- 1.09039 1.10515 1.13950 1.14161 1.14360 Alpha virt. eigenvalues -- 1.18629 1.20064 1.21522 1.21785 1.22183 Alpha virt. eigenvalues -- 1.25185 1.26878 1.28144 1.28720 1.29112 Alpha virt. eigenvalues -- 1.30353 1.32469 1.32937 1.35869 1.42510 Alpha virt. eigenvalues -- 1.43285 1.46003 1.47194 1.50346 1.51737 Alpha virt. eigenvalues -- 1.52170 1.52881 1.55559 1.57845 1.58527 Alpha virt. eigenvalues -- 1.63065 1.64910 1.69449 1.70152 1.74917 Alpha virt. eigenvalues -- 1.75087 1.78500 1.83579 1.86569 1.90501 Alpha virt. eigenvalues -- 1.93012 1.93886 1.97031 2.04472 2.11943 Alpha virt. eigenvalues -- 2.16152 2.19076 2.25252 2.27176 2.28326 Alpha virt. eigenvalues -- 2.29386 2.44551 2.49516 2.57853 2.59033 Alpha virt. eigenvalues -- 2.60555 2.61117 2.61607 2.64607 2.70578 Alpha virt. eigenvalues -- 2.71890 2.72896 2.73900 2.74885 2.79443 Alpha virt. eigenvalues -- 2.80750 2.80781 2.84492 2.86422 2.87682 Alpha virt. eigenvalues -- 2.91496 3.02801 3.04303 3.05402 3.09607 Alpha virt. eigenvalues -- 3.11083 3.12723 3.15121 3.23697 3.28132 Alpha virt. eigenvalues -- 3.28648 3.29577 3.31044 3.31438 3.32017 Alpha virt. eigenvalues -- 3.35228 3.36087 3.37145 3.41431 3.43808 Alpha virt. eigenvalues -- 3.46787 3.48159 3.50642 3.52401 3.53051 Alpha virt. eigenvalues -- 3.54711 3.55836 3.57172 3.57304 3.61895 Alpha virt. eigenvalues -- 3.65878 3.69617 3.69794 3.72095 3.72954 Alpha virt. eigenvalues -- 3.74677 3.79696 3.83012 3.86572 3.89567 Alpha virt. eigenvalues -- 3.91627 3.93098 3.99741 4.01467 4.09378 Alpha virt. eigenvalues -- 4.11478 4.44795 4.45016 4.54877 4.72546 Alpha virt. eigenvalues -- 4.74271 4.95590 5.03321 5.14451 5.18692 Alpha virt. eigenvalues -- 5.30122 5.59475 5.90040 6.72681 6.79518 Alpha virt. eigenvalues -- 6.84082 6.91666 6.93855 7.02081 7.15316 Alpha virt. eigenvalues -- 7.23970 7.32915 7.34581 23.65543 23.79377 Alpha virt. eigenvalues -- 23.89950 23.94080 24.01822 24.04190 24.04957 Alpha virt. eigenvalues -- 49.89603 49.97502 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.687169 0.358226 0.064330 0.059443 0.132797 -0.558637 2 C 0.358226 5.084338 0.348047 0.170782 -0.307387 0.043476 3 C 0.064330 0.348047 6.294118 -1.577446 0.506578 0.321075 4 C 0.059443 0.170782 -1.577446 8.865751 -0.377980 -1.369643 5 C 0.132797 -0.307387 0.506578 -0.377980 5.965638 -0.154259 6 C -0.558637 0.043476 0.321075 -1.369643 -0.154259 7.548353 7 H -0.063323 0.028344 -0.011328 0.014470 -0.069617 0.441594 8 C -0.013276 0.032559 -0.163910 0.209794 -0.278148 0.149676 9 O -0.000003 0.000102 0.013011 -0.194789 0.118086 0.083703 10 H 0.003537 -0.000181 -0.008334 0.012169 -0.032826 -0.005975 11 O 0.069255 -0.000960 0.008055 0.019248 -0.036103 -0.104310 12 H -0.003500 0.023582 -0.053970 0.453313 -0.071176 -0.001873 13 H 0.019407 -0.062568 0.408776 -0.037028 0.016029 -0.010151 14 H -0.060965 0.418910 -0.055833 0.012896 0.001196 0.019198 15 H 0.427829 -0.067521 0.019619 -0.004625 0.028394 -0.066499 7 8 9 10 11 12 1 C -0.063323 -0.013276 -0.000003 0.003537 0.069255 -0.003500 2 C 0.028344 0.032559 0.000102 -0.000181 -0.000960 0.023582 3 C -0.011328 -0.163910 0.013011 -0.008334 0.008055 -0.053970 4 C 0.014470 0.209794 -0.194789 0.012169 0.019248 0.453313 5 C -0.069617 -0.278148 0.118086 -0.032826 -0.036103 -0.071176 6 C 0.441594 0.149676 0.083703 -0.005975 -0.104310 -0.001873 7 H 0.524131 -0.000548 0.000388 -0.000014 0.005131 -0.000262 8 C -0.000548 5.011164 0.218589 0.028455 0.399449 -0.009396 9 O 0.000388 0.218589 8.064351 0.238570 -0.061837 0.007079 10 H -0.000014 0.028455 0.238570 0.447604 0.003308 -0.000439 11 O 0.005131 0.399449 -0.061837 0.003308 8.167329 -0.000083 12 H -0.000262 -0.009396 0.007079 -0.000439 -0.000083 0.531389 13 H 0.000072 0.002263 0.000084 -0.000001 0.000008 -0.004473 14 H -0.000301 0.000822 -0.000004 0.000000 0.000005 -0.000292 15 H -0.004338 0.000954 0.000023 -0.000000 0.000002 0.000065 13 14 15 1 C 0.019407 -0.060965 0.427829 2 C -0.062568 0.418910 -0.067521 3 C 0.408776 -0.055833 0.019619 4 C -0.037028 0.012896 -0.004625 5 C 0.016029 0.001196 0.028394 6 C -0.010151 0.019198 -0.066499 7 H 0.000072 -0.000301 -0.004338 8 C 0.002263 0.000822 0.000954 9 O 0.000084 -0.000004 0.000023 10 H -0.000001 0.000000 -0.000000 11 O 0.000008 0.000005 0.000002 12 H -0.004473 -0.000292 0.000065 13 H 0.572580 -0.004578 -0.000335 14 H -0.004578 0.572879 -0.004445 15 H -0.000335 -0.004445 0.568650 Mulliken charges: 1 1 C -0.122290 2 C -0.069747 3 C -0.112788 4 C -0.256353 5 C 0.558779 6 C -0.335726 7 H 0.135603 8 C 0.411553 9 O -0.487353 10 H 0.314126 11 O -0.468496 12 H 0.130037 13 H 0.099914 14 H 0.100514 15 H 0.102226 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020064 2 C 0.030766 3 C -0.012874 4 C -0.126316 5 C 0.558779 6 C -0.200123 8 C 0.411553 9 O -0.173226 11 O -0.468496 Electronic spatial extent (au): = 1263.8495 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3133 Y= -2.0403 Z= 0.0000 Tot= 2.4265 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2427 YY= -44.1009 ZZ= -55.9231 XY= 6.2574 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1538 YY= 5.9880 ZZ= -5.8342 XY= 6.2574 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6359 YYY= 25.0651 ZZZ= 0.0000 XYY= 24.6221 XXY= -7.0305 XXZ= 0.0000 XZZ= -0.1097 YZZ= 11.3593 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -399.7520 YYYY= -940.1591 ZZZZ= -63.1020 XXXY= -11.6427 XXXZ= 0.0000 YYYX= 80.2237 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -253.0751 XXZZ= -89.3384 YYZZ= -221.6928 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.9808 N-N= 3.903440387961D+02 E-N=-1.762920844986D+03 KE= 4.180874719747D+02 Symmetry A' KE= 4.033780048888D+02 Symmetry A" KE= 1.470946708586D+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 0.024448044 -0.000000000 0.011691651 2 6 0.021371771 -0.000000000 -0.011053819 3 6 0.000638238 -0.000000000 -0.024378504 4 6 -0.021560376 -0.000000000 -0.004551851 5 6 0.019560440 -0.000000000 0.015944107 6 6 -0.004575215 -0.000000000 0.016142437 7 1 0.002148546 -0.000000000 0.006059958 8 6 0.034414706 -0.000000000 -0.084786257 9 8 -0.019539107 -0.000000000 -0.025694201 10 1 -0.067098872 -0.000000000 0.012270369 11 8 0.004893874 -0.000000000 0.098104642 12 1 -0.004446222 -0.000000000 -0.004059922 13 1 0.000377226 -0.000000000 -0.005213358 14 1 0.004224182 -0.000000000 -0.002388751 15 1 0.005142765 -0.000000000 0.001913498 ------------------------------------------------------------------- Cartesian Forces: Max 0.098104642 RMS 0.024579521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098104659 RMS 0.021577783 Search for a local minimum. Step number 1 out of a maximum of 77 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 0.00281 0.00369 0.01295 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.23483 0.25000 0.25000 0.25000 0.28519 Eigenvalues --- 0.32377 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.38396 0.38584 0.39877 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.74643 RFO step: Lambda=-6.81062847D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.07832921 RMS(Int)= 0.00157962 Iteration 2 RMS(Cart)= 0.00126701 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000694 RMS(Int)= 0.00000154 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 ClnCor: largest displacement from symmetrization is 2.62D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02644 0.00000 -0.03961 -0.03961 2.65230 R2 2.69191 -0.03230 0.00000 -0.04829 -0.04828 2.64363 R3 2.05980 -0.00541 0.00000 -0.00943 -0.00943 2.05037 R4 2.69191 -0.02841 0.00000 -0.04248 -0.04248 2.64944 R5 2.05980 -0.00485 0.00000 -0.00846 -0.00846 2.05134 R6 2.69191 -0.03108 0.00000 -0.04632 -0.04633 2.64559 R7 2.05980 -0.00521 0.00000 -0.00909 -0.00909 2.05072 R8 2.69191 -0.02521 0.00000 -0.03747 -0.03747 2.65444 R9 2.05980 -0.00588 0.00000 -0.01025 -0.01025 2.04955 R10 2.69191 -0.02847 0.00000 -0.04241 -0.04241 2.64950 R11 2.91018 -0.04094 0.00000 -0.08405 -0.08405 2.82613 R12 2.05980 -0.00606 0.00000 -0.01056 -0.01056 2.04924 R13 2.83459 -0.08174 0.00000 -0.15131 -0.15131 2.68328 R14 2.40940 -0.09810 0.00000 -0.08737 -0.08737 2.32203 R15 1.98421 -0.06424 0.00000 -0.09982 -0.09982 1.88439 A1 2.09440 0.00132 0.00000 0.00311 0.00311 2.09751 A2 2.09440 0.00028 0.00000 0.00144 0.00144 2.09583 A3 2.09440 -0.00160 0.00000 -0.00455 -0.00455 2.08984 A4 2.09440 0.00126 0.00000 0.00294 0.00294 2.09734 A5 2.09440 -0.00059 0.00000 -0.00133 -0.00133 2.09307 A6 2.09440 -0.00068 0.00000 -0.00161 -0.00161 2.09278 A7 2.09440 -0.00095 0.00000 -0.00224 -0.00224 2.09215 A8 2.09440 0.00086 0.00000 0.00235 0.00236 2.09675 A9 2.09440 0.00008 0.00000 -0.00012 -0.00011 2.09428 A10 2.09440 -0.00198 0.00000 -0.00444 -0.00445 2.08995 A11 2.09440 0.00232 0.00000 0.00646 0.00646 2.10085 A12 2.09440 -0.00034 0.00000 -0.00201 -0.00201 2.09238 A13 2.09440 0.00379 0.00000 0.00914 0.00913 2.10353 A14 2.09440 0.00460 0.00000 0.01024 0.01024 2.10464 A15 2.09440 -0.00839 0.00000 -0.01938 -0.01938 2.07502 A16 2.09440 -0.00345 0.00000 -0.00850 -0.00850 2.08590 A17 2.09440 0.00394 0.00000 0.01129 0.01129 2.10568 A18 2.09440 -0.00049 0.00000 -0.00279 -0.00279 2.09161 A19 2.09440 -0.03350 0.00000 -0.07639 -0.07639 2.01800 A20 2.09440 0.02265 0.00000 0.05164 0.05164 2.14604 A21 2.09440 0.01085 0.00000 0.02475 0.02475 2.11915 A22 2.09440 -0.04548 0.00000 -0.14464 -0.14464 1.94975 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.098105 0.000450 NO RMS Force 0.021578 0.000300 NO Maximum Displacement 0.459541 0.001800 NO RMS Displacement 0.078208 0.001200 NO Predicted change in Energy=-3.455012D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058489 0.000000 -0.001625 2 6 0 0.056900 0.000000 1.401913 3 6 0 1.268220 0.000000 2.107865 4 6 0 2.481923 0.000000 1.410095 5 6 0 2.478249 0.000000 0.005431 6 6 0 1.268627 0.000000 -0.703498 7 1 0 1.278719 0.000000 -1.787862 8 6 0 3.763688 0.000000 -0.758920 9 8 0 4.945825 0.000000 0.027688 10 1 0 5.766172 0.000000 -0.539228 11 8 0 3.811332 0.000000 -1.986763 12 1 0 3.423693 0.000000 1.948033 13 1 0 1.266356 0.000000 3.193055 14 1 0 -0.884525 0.000000 1.942360 15 1 0 -0.879760 0.000000 -0.546543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403539 0.000000 3 C 2.431747 1.402022 0.000000 4 C 2.804636 2.425037 1.399985 0.000000 5 C 2.419770 2.795191 2.425778 1.404669 0.000000 6 C 1.398950 2.429205 2.811363 2.437080 1.402057 7 H 2.163239 3.415773 3.895741 3.416816 2.157492 8 C 3.781798 4.290627 3.800765 2.519435 1.495522 9 O 4.887423 5.078393 4.225152 2.825219 2.467676 10 H 5.732945 6.030242 5.219068 3.819182 3.332730 11 O 4.245539 5.057557 4.820103 3.647735 2.397070 12 H 3.889185 3.410798 2.161390 1.084577 2.160455 13 H 3.415395 2.161244 1.085192 2.157904 3.410225 14 H 2.160637 1.085525 2.159098 3.408266 3.880714 15 H 1.085010 2.161900 3.414630 3.889646 3.403072 6 7 8 9 10 6 C 0.000000 7 H 1.084411 0.000000 8 C 2.495676 2.689571 0.000000 9 O 3.749188 4.091930 1.419929 0.000000 10 H 4.500543 4.657931 2.014499 0.997178 0.000000 11 O 2.848178 2.540412 1.228767 2.311944 2.432438 12 H 3.416858 4.307879 2.728221 2.450430 3.416676 13 H 3.896554 4.980933 4.674909 4.853662 5.846219 14 H 3.411250 4.312097 5.376133 6.136688 7.098595 15 H 2.154113 2.489960 4.648302 5.853817 6.645936 11 12 13 14 15 11 O 0.000000 12 H 3.953844 0.000000 13 H 5.771258 2.490819 0.000000 14 H 6.122833 4.308221 2.488077 0.000000 15 H 4.907196 4.974195 4.311660 2.488908 0.000000 Stoichiometry C7H6O2 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.591137 -1.609509 0.000000 2 6 0 -0.532060 -2.530528 0.000000 3 6 0 0.795006 -2.078246 0.000000 4 6 0 1.063377 -0.704225 0.000000 5 6 0 0.000000 0.213557 -0.000000 6 6 0 -1.328202 -0.235491 0.000000 7 1 0 -2.140629 0.482778 -0.000000 8 6 0 0.265094 1.685397 -0.000000 9 8 0 1.633956 2.062777 -0.000000 10 1 0 1.743374 3.053933 -0.000000 11 8 0 -0.631095 2.526059 -0.000000 12 1 0 2.086887 -0.345430 0.000000 13 1 0 1.613449 -2.790842 0.000000 14 1 0 -0.740821 -3.595790 0.000000 15 1 0 -2.617613 -1.961069 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7776117 1.2038051 0.9128946 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 219 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 78 symmetry adapted basis functions of A" symmetry. 279 basis functions, 426 primitive gaussians, 297 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.5442491745 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 279 RedAO= T EigKep= 3.20D-06 NBF= 201 78 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 201 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122254/Gau-1317082.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.995255 0.000000 0.000000 0.097299 Ang= 11.17 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (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) = -420.952323677 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0049 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 0.007563470 0.000000000 0.003868153 2 6 0.006953463 0.000000000 -0.004028785 3 6 0.000277790 -0.000000000 -0.008475701 4 6 -0.009120550 -0.000000000 0.000142276 5 6 0.012769658 0.000000000 0.007659674 6 6 -0.004590060 0.000000000 0.006584518 7 1 0.001514365 0.000000000 0.002022512 8 6 0.025739939 -0.000000000 -0.028951225 9 8 -0.015507640 -0.000000000 -0.018921552 10 1 -0.028953721 -0.000000000 0.006243848 11 8 0.002656697 0.000000000 0.037266317 12 1 -0.001785508 -0.000000000 -0.001834044 13 1 0.000037177 -0.000000000 -0.001565199 14 1 0.001212369 0.000000000 -0.000795249 15 1 0.001232552 0.000000000 0.000784457 ------------------------------------------------------------------- Cartesian Forces: Max 0.037266317 RMS 0.010509279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044039853 RMS 0.009089491 Search for a local minimum. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.61D-02 DEPred=-3.46D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-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 0.00280 0.00369 0.01299 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.15953 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16178 0.22000 0.22000 Eigenvalues --- 0.23390 0.24561 0.25000 0.25238 0.29104 Eigenvalues --- 0.29551 0.34810 0.34813 0.34813 0.34813 Eigenvalues --- 0.34866 0.38329 0.38430 0.39588 0.41782 Eigenvalues --- 0.41790 0.41790 0.44075 0.73653 RFO step: Lambda=-1.70147788D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.55644. Iteration 1 RMS(Cart)= 0.04223971 RMS(Int)= 0.00063006 Iteration 2 RMS(Cart)= 0.00054377 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000152 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 ClnCor: largest displacement from symmetrization is 8.61D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65230 -0.00954 -0.02204 0.00334 -0.01871 2.63360 R2 2.64363 -0.01021 -0.02687 0.00967 -0.01719 2.62644 R3 2.05037 -0.00146 -0.00525 0.00328 -0.00197 2.04840 R4 2.64944 -0.00929 -0.02364 0.00715 -0.01649 2.63295 R5 2.05134 -0.00145 -0.00471 0.00233 -0.00238 2.04896 R6 2.64559 -0.00986 -0.02578 0.00911 -0.01667 2.62892 R7 2.05072 -0.00157 -0.00506 0.00245 -0.00260 2.04811 R8 2.65444 -0.00702 -0.02085 0.01118 -0.00967 2.64477 R9 2.04955 -0.00246 -0.00570 -0.00032 -0.00602 2.04353 R10 2.64950 -0.00696 -0.02360 0.01623 -0.00737 2.64214 R11 2.82613 -0.01158 -0.04677 0.02997 -0.01680 2.80932 R12 2.04924 -0.00201 -0.00588 0.00201 -0.00387 2.04537 R13 2.68328 -0.04404 -0.08420 -0.05028 -0.13448 2.54880 R14 2.32203 -0.03713 -0.04862 -0.00100 -0.04961 2.27242 R15 1.88439 -0.02737 -0.05554 -0.00679 -0.06233 1.82206 A1 2.09751 0.00005 0.00173 -0.00430 -0.00257 2.09494 A2 2.09583 -0.00009 0.00080 -0.00262 -0.00182 2.09402 A3 2.08984 0.00004 -0.00253 0.00691 0.00438 2.09423 A4 2.09734 0.00032 0.00164 -0.00267 -0.00104 2.09630 A5 2.09307 -0.00025 -0.00074 0.00030 -0.00044 2.09263 A6 2.09278 -0.00007 -0.00090 0.00238 0.00148 2.09426 A7 2.09215 0.00038 -0.00125 0.00466 0.00341 2.09556 A8 2.09675 -0.00015 0.00131 -0.00371 -0.00239 2.09436 A9 2.09428 -0.00022 -0.00006 -0.00096 -0.00102 2.09326 A10 2.08995 0.00006 -0.00247 0.00617 0.00369 2.09364 A11 2.10085 0.00070 0.00359 -0.00201 0.00158 2.10244 A12 2.09238 -0.00075 -0.00112 -0.00416 -0.00528 2.08711 A13 2.10353 -0.00139 0.00508 -0.01847 -0.01338 2.09015 A14 2.10464 0.00463 0.00570 0.01643 0.02213 2.12676 A15 2.07502 -0.00324 -0.01078 0.00204 -0.00874 2.06627 A16 2.08590 0.00059 -0.00473 0.01461 0.00988 2.09578 A17 2.10568 0.00128 0.00628 -0.00200 0.00428 2.10996 A18 2.09161 -0.00186 -0.00155 -0.01261 -0.01416 2.07745 A19 2.01800 -0.01412 -0.04251 0.00100 -0.04151 1.97649 A20 2.14604 0.01182 0.02874 0.01338 0.04212 2.18815 A21 2.11915 0.00230 0.01377 -0.01438 -0.00061 2.11854 A22 1.94975 -0.02134 -0.08049 -0.00377 -0.08426 1.86550 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.044040 0.000450 NO RMS Force 0.009089 0.000300 NO Maximum Displacement 0.258385 0.001800 NO RMS Displacement 0.042080 0.001200 NO Predicted change in Energy=-8.313427D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082717 -0.000000 -0.000464 2 6 0 0.074658 -0.000000 1.393153 3 6 0 1.275899 0.000000 2.099053 4 6 0 2.486794 0.000000 1.414162 5 6 0 2.498126 0.000000 0.014655 6 6 0 1.289986 -0.000000 -0.689080 7 1 0 1.312496 -0.000000 -1.771211 8 6 0 3.767168 0.000000 -0.759686 9 8 0 4.867067 0.000000 0.020949 10 1 0 5.629440 0.000000 -0.569352 11 8 0 3.850657 -0.000000 -1.959296 12 1 0 3.422866 0.000000 1.955614 13 1 0 1.267532 0.000000 3.182836 14 1 0 -0.868411 -0.000000 1.928179 15 1 0 -0.853085 -0.000000 -0.547512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393640 0.000000 3 C 2.414882 1.393296 0.000000 4 C 2.789400 2.412227 1.391165 0.000000 5 C 2.415457 2.788091 2.416309 1.399553 0.000000 6 C 1.389852 2.410957 2.788168 2.419913 1.398158 7 H 2.155899 3.397858 3.870437 3.394934 2.143604 8 C 3.761861 4.274265 3.791939 2.522889 1.486631 9 O 4.784398 4.984990 4.149096 2.758032 2.368949 10 H 5.575821 5.891267 5.106242 3.716255 3.185309 11 O 4.246693 5.049464 4.806202 3.638728 2.392870 12 H 3.870767 3.395123 2.151753 1.081389 2.149992 13 H 3.396643 2.150793 1.083815 2.148210 3.398783 14 H 2.150420 1.084265 2.151107 3.394350 3.872356 15 H 1.083968 2.151020 3.396598 3.873365 3.398036 6 7 8 9 10 6 C 0.000000 7 H 1.082365 0.000000 8 C 2.478188 2.654919 0.000000 9 O 3.646869 3.980805 1.348766 0.000000 10 H 4.341106 4.481124 1.871974 0.964193 0.000000 11 O 2.858407 2.545121 1.202512 2.225862 2.257435 12 H 3.397585 4.282859 2.737041 2.414258 3.353270 13 H 3.871980 4.954250 4.668153 4.791052 5.753708 14 H 3.392450 4.294396 5.358470 6.044272 6.961302 15 H 2.147742 2.487404 4.625122 5.748329 6.482562 11 12 13 14 15 11 O 0.000000 12 H 3.938213 0.000000 13 H 5.754481 2.480229 0.000000 14 H 6.114087 4.291364 2.477179 0.000000 15 H 4.911041 4.954735 4.290980 2.475738 0.000000 Stoichiometry C7H6O2 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464914 -1.698050 0.000000 2 6 0 -0.356424 -2.542730 0.000000 3 6 0 0.930038 -2.007667 0.000000 4 6 0 1.111226 -0.628352 0.000000 5 6 0 -0.000000 0.222485 -0.000000 6 6 0 -1.288882 -0.319391 -0.000000 7 1 0 -2.139838 0.349479 -0.000000 8 6 0 0.144703 1.702057 -0.000000 9 8 0 1.429913 2.111207 -0.000000 10 1 0 1.416889 3.075312 -0.000000 11 8 0 -0.763428 2.490304 -0.000000 12 1 0 2.106817 -0.206215 0.000000 13 1 0 1.790821 -2.666232 0.000000 14 1 0 -0.496243 -3.617942 0.000000 15 1 0 -2.464813 -2.116605 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9089284 1.2241892 0.9322342 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 219 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 78 symmetry adapted basis functions of A" symmetry. 279 basis functions, 426 primitive gaussians, 297 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.4908233844 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 279 RedAO= T EigKep= 3.05D-06 NBF= 201 78 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 201 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122254/Gau-1317082.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999438 0.000000 -0.000000 -0.033535 Ang= -3.84 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (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) = -420.958713623 A.U. after 11 cycles NFock= 11 Conv=0.96D-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 0.001201401 0.000000000 0.000092732 2 6 0.000940047 0.000000000 -0.000318557 3 6 0.000322354 -0.000000000 -0.001279886 4 6 -0.001521168 -0.000000000 -0.000749282 5 6 -0.001278968 0.000000000 0.001335419 6 6 -0.000719904 0.000000000 0.001048083 7 1 0.000531241 0.000000000 0.000049921 8 6 -0.003569479 0.000000000 0.004767208 9 8 0.001529632 0.000000000 0.009576785 10 1 0.003358347 -0.000000000 -0.003553404 11 8 -0.001910596 -0.000000000 -0.010595892 12 1 -0.000161872 0.000000000 0.000103670 13 1 0.000237824 -0.000000000 -0.000417178 14 1 0.000433263 0.000000000 -0.000096049 15 1 0.000607877 0.000000000 0.000036432 ------------------------------------------------------------------- Cartesian Forces: Max 0.010595892 RMS 0.002505820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010437586 RMS 0.001860806 Search for a local minimum. Step number 3 out of a maximum of 77 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= -6.39D-03 DEPred=-8.31D-03 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 8.4853D-01 5.8386D-01 Trust test= 7.69D-01 RLast= 1.95D-01 DXMaxT set to 5.84D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00278 0.00369 0.01292 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.15978 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16769 0.21994 0.22000 Eigenvalues --- 0.23495 0.24809 0.25125 0.25467 0.29400 Eigenvalues --- 0.34573 0.34810 0.34813 0.34813 0.34831 Eigenvalues --- 0.34892 0.38278 0.38461 0.41581 0.41758 Eigenvalues --- 0.41790 0.41810 0.43953 0.79219 RFO step: Lambda=-3.28873735D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.09222. Iteration 1 RMS(Cart)= 0.00644765 RMS(Int)= 0.00003256 Iteration 2 RMS(Cart)= 0.00004019 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.34D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63360 -0.00093 0.00173 -0.00418 -0.00245 2.63115 R2 2.62644 -0.00213 0.00159 -0.00678 -0.00519 2.62125 R3 2.04840 -0.00054 0.00018 -0.00174 -0.00156 2.04684 R4 2.63295 -0.00129 0.00152 -0.00479 -0.00327 2.62968 R5 2.04896 -0.00042 0.00022 -0.00146 -0.00124 2.04773 R6 2.62892 -0.00210 0.00154 -0.00667 -0.00514 2.62378 R7 2.04811 -0.00042 0.00024 -0.00147 -0.00123 2.04688 R8 2.64477 -0.00182 0.00089 -0.00535 -0.00446 2.64031 R9 2.04353 -0.00009 0.00056 -0.00095 -0.00039 2.04313 R10 2.64214 -0.00171 0.00068 -0.00492 -0.00424 2.63790 R11 2.80932 -0.00061 0.00155 -0.00505 -0.00350 2.80583 R12 2.04537 -0.00004 0.00036 -0.00062 -0.00026 2.04511 R13 2.54880 0.00747 0.01240 0.00579 0.01819 2.56699 R14 2.27242 0.01044 0.00458 0.00801 0.01259 2.28501 R15 1.82206 0.00483 0.00575 0.00407 0.00982 1.83188 A1 2.09494 -0.00019 0.00024 -0.00083 -0.00060 2.09435 A2 2.09402 0.00038 0.00017 0.00177 0.00193 2.09595 A3 2.09423 -0.00019 -0.00040 -0.00093 -0.00134 2.09289 A4 2.09630 0.00003 0.00010 0.00026 0.00035 2.09665 A5 2.09263 0.00012 0.00004 0.00053 0.00057 2.09319 A6 2.09426 -0.00015 -0.00014 -0.00078 -0.00092 2.09334 A7 2.09556 0.00000 -0.00031 0.00040 0.00008 2.09564 A8 2.09436 0.00024 0.00022 0.00113 0.00135 2.09571 A9 2.09326 -0.00024 0.00009 -0.00153 -0.00144 2.09183 A10 2.09364 -0.00024 -0.00034 -0.00080 -0.00114 2.09250 A11 2.10244 -0.00005 -0.00015 -0.00007 -0.00021 2.10222 A12 2.08711 0.00030 0.00049 0.00086 0.00135 2.08846 A13 2.09015 0.00055 0.00123 0.00072 0.00196 2.09210 A14 2.12676 0.00096 -0.00204 0.00602 0.00398 2.13074 A15 2.06627 -0.00151 0.00081 -0.00674 -0.00593 2.06034 A16 2.09578 -0.00014 -0.00091 0.00025 -0.00066 2.09512 A17 2.10996 0.00062 -0.00039 0.00427 0.00387 2.11383 A18 2.07745 -0.00047 0.00131 -0.00452 -0.00322 2.07423 A19 1.97649 -0.00062 0.00383 -0.00804 -0.00421 1.97228 A20 2.18815 -0.00269 -0.00388 -0.00450 -0.00838 2.17977 A21 2.11854 0.00331 0.00006 0.01254 0.01259 2.13113 A22 1.86550 -0.00137 0.00777 -0.02218 -0.01441 1.85109 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.010438 0.000450 NO RMS Force 0.001861 0.000300 NO Maximum Displacement 0.035494 0.001800 NO RMS Displacement 0.006464 0.001200 NO Predicted change in Energy=-2.408993D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086874 -0.000000 -0.001290 2 6 0 0.077145 0.000000 1.391019 3 6 0 1.275797 0.000000 2.097911 4 6 0 2.485445 0.000000 1.416341 5 6 0 2.497461 -0.000000 0.019199 6 6 0 1.292991 -0.000000 -0.686373 7 1 0 1.321640 -0.000000 -1.768221 8 6 0 3.762229 -0.000000 -0.758574 9 8 0 4.869399 0.000000 0.028451 10 1 0 5.627698 0.000000 -0.575451 11 8 0 3.831875 -0.000000 -1.965740 12 1 0 3.420332 0.000000 1.959422 13 1 0 1.267214 0.000000 3.181039 14 1 0 -0.865695 0.000000 1.925120 15 1 0 -0.846495 -0.000000 -0.550853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392343 0.000000 3 C 2.412506 1.391568 0.000000 4 C 2.786184 2.408433 1.388447 0.000000 5 C 2.410674 2.782053 2.411122 1.397194 0.000000 6 C 1.387104 2.407040 2.784337 2.417302 1.395915 7 H 2.155619 3.395522 3.866404 3.390557 2.139492 8 C 3.752561 4.266216 3.787064 2.521990 1.484779 9 O 4.782618 4.982197 4.146883 2.758528 2.371957 10 H 5.570493 5.888603 5.107436 3.720348 3.186219 11 O 4.228959 5.036450 4.800707 3.640239 2.391786 12 H 3.867342 3.391162 2.149002 1.081180 2.148524 13 H 3.394175 2.149520 1.083162 2.144352 3.392749 14 H 2.149057 1.083610 2.148451 3.389542 3.865663 15 H 1.083142 2.150343 3.394123 3.869324 3.392196 6 7 8 9 10 6 C 0.000000 7 H 1.082228 0.000000 8 C 2.470293 2.641186 0.000000 9 O 3.647145 3.976761 1.358394 0.000000 10 H 4.336125 4.468202 1.874435 0.969389 0.000000 11 O 2.843010 2.517994 1.209173 2.247944 2.271097 12 H 3.394968 4.277830 2.739415 2.414217 3.361257 13 H 3.867498 4.949560 4.663224 4.786915 5.755436 14 H 3.388189 4.292459 5.349757 6.040584 6.958233 15 H 2.143774 2.486522 4.613403 5.745175 6.474239 11 12 13 14 15 11 O 0.000000 12 H 3.946677 0.000000 13 H 5.750376 2.475534 0.000000 14 H 6.099668 4.286164 2.475203 0.000000 15 H 4.887642 4.950484 4.288914 2.476048 0.000000 Stoichiometry C7H6O2 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434087 -1.716816 0.000000 2 6 0 -0.313661 -2.543415 0.000000 3 6 0 0.962949 -1.989584 -0.000000 4 6 0 1.122990 -0.610391 -0.000000 5 6 0 -0.000000 0.220900 0.000000 6 6 0 -1.278963 -0.338414 0.000000 7 1 0 -2.137152 0.320925 0.000000 8 6 0 0.114642 1.701247 0.000000 9 8 0 1.402272 2.133963 -0.000000 10 1 0 1.359722 3.102418 -0.000000 11 8 0 -0.820801 2.467436 0.000000 12 1 0 2.112001 -0.173574 -0.000000 13 1 0 1.833973 -2.633446 -0.000000 14 1 0 -0.436087 -3.620087 0.000000 15 1 0 -2.427447 -2.148593 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8903777 1.2294486 0.9342152 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 219 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 78 symmetry adapted basis functions of A" symmetry. 279 basis functions, 426 primitive gaussians, 297 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.5190494350 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 279 RedAO= T EigKep= 3.00D-06 NBF= 201 78 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 201 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122254/Gau-1317082.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999962 0.000000 -0.000000 -0.008674 Ang= -0.99 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (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) = -420.958900145 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337836 -0.000000000 -0.000138219 2 6 -0.000308587 -0.000000000 0.000174564 3 6 -0.000165052 0.000000000 0.000314911 4 6 0.000362023 0.000000000 -0.000088654 5 6 0.000412652 0.000000000 -0.000006075 6 6 -0.000603754 -0.000000000 -0.000496746 7 1 0.000163594 0.000000000 0.000008841 8 6 -0.001045837 -0.000000000 -0.000382222 9 8 0.000098509 -0.000000000 -0.001860931 10 1 0.000423170 0.000000000 0.000178201 11 8 0.001025539 0.000000000 0.002103305 12 1 0.000040041 0.000000000 0.000102256 13 1 0.000017319 0.000000000 0.000061497 14 1 -0.000030890 0.000000000 0.000058364 15 1 -0.000050891 -0.000000000 -0.000029092 ------------------------------------------------------------------- Cartesian Forces: Max 0.002103305 RMS 0.000511115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002057827 RMS 0.000452736 Search for a local minimum. Step number 4 out of a maximum of 77 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= -1.87D-04 DEPred=-2.41D-04 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 3.55D-02 DXNew= 9.8193D-01 1.0652D-01 Trust test= 7.74D-01 RLast= 3.55D-02 DXMaxT set to 5.84D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00279 0.00369 0.01293 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.15678 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16722 0.21971 0.22000 Eigenvalues --- 0.23467 0.24490 0.25462 0.27109 0.30348 Eigenvalues --- 0.34788 0.34810 0.34813 0.34813 0.34859 Eigenvalues --- 0.35724 0.38263 0.38457 0.41472 0.41744 Eigenvalues --- 0.41788 0.42360 0.46095 0.85585 RFO step: Lambda=-1.60509070D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.16818. Iteration 1 RMS(Cart)= 0.00240289 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.71D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63115 0.00037 0.00041 0.00021 0.00062 2.63177 R2 2.62125 0.00044 0.00087 -0.00021 0.00066 2.62191 R3 2.04684 0.00006 0.00026 -0.00019 0.00008 2.04692 R4 2.62968 0.00037 0.00055 0.00000 0.00055 2.63024 R5 2.04773 0.00006 0.00021 -0.00012 0.00008 2.04781 R6 2.62378 0.00054 0.00086 -0.00002 0.00084 2.62463 R7 2.04688 0.00006 0.00021 -0.00011 0.00010 2.04698 R8 2.64031 0.00025 0.00075 -0.00045 0.00030 2.64061 R9 2.04313 0.00009 0.00007 0.00012 0.00019 2.04332 R10 2.63790 0.00086 0.00071 0.00074 0.00145 2.63935 R11 2.80583 0.00041 0.00059 0.00023 0.00081 2.80664 R12 2.04511 -0.00000 0.00004 -0.00008 -0.00004 2.04508 R13 2.56699 -0.00055 -0.00306 0.00236 -0.00069 2.56630 R14 2.28501 -0.00204 -0.00212 0.00009 -0.00203 2.28298 R15 1.83188 0.00022 -0.00165 0.00228 0.00063 1.83251 A1 2.09435 -0.00005 0.00010 -0.00024 -0.00014 2.09421 A2 2.09595 0.00002 -0.00033 0.00047 0.00015 2.09609 A3 2.09289 0.00002 0.00022 -0.00023 -0.00001 2.09288 A4 2.09665 -0.00001 -0.00006 -0.00001 -0.00007 2.09658 A5 2.09319 0.00004 -0.00010 0.00034 0.00024 2.09344 A6 2.09334 -0.00003 0.00015 -0.00033 -0.00017 2.09317 A7 2.09564 0.00011 -0.00001 0.00032 0.00031 2.09595 A8 2.09571 -0.00004 -0.00023 0.00020 -0.00003 2.09569 A9 2.09183 -0.00007 0.00024 -0.00052 -0.00028 2.09155 A10 2.09250 0.00001 0.00019 -0.00024 -0.00005 2.09245 A11 2.10222 -0.00008 0.00004 -0.00039 -0.00036 2.10187 A12 2.08846 0.00006 -0.00023 0.00063 0.00041 2.08886 A13 2.09210 -0.00015 -0.00033 0.00008 -0.00025 2.09185 A14 2.13074 0.00013 -0.00067 0.00100 0.00033 2.13107 A15 2.06034 0.00002 0.00100 -0.00108 -0.00008 2.06026 A16 2.09512 0.00008 0.00011 0.00009 0.00021 2.09533 A17 2.11383 0.00013 -0.00065 0.00139 0.00074 2.11458 A18 2.07423 -0.00021 0.00054 -0.00149 -0.00095 2.07328 A19 1.97228 0.00150 0.00071 0.00406 0.00477 1.97705 A20 2.17977 0.00056 0.00141 0.00014 0.00155 2.18132 A21 2.13113 -0.00206 -0.00212 -0.00420 -0.00632 2.12481 A22 1.85109 0.00074 0.00242 0.00120 0.00362 1.85471 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002058 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.010108 0.001800 NO RMS Displacement 0.002402 0.001200 NO Predicted change in Energy=-1.574731D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085734 -0.000000 -0.001295 2 6 0 0.075597 -0.000000 1.391342 3 6 0 1.274346 0.000000 2.098646 4 6 0 2.484741 0.000000 1.417493 5 6 0 2.497422 0.000000 0.020200 6 6 0 1.292450 -0.000000 -0.686031 7 1 0 1.322365 -0.000000 -1.767826 8 6 0 3.762670 0.000000 -0.757615 9 8 0 4.873165 0.000000 0.024072 10 1 0 5.631119 0.000000 -0.580800 11 8 0 3.834303 -0.000000 -1.963591 12 1 0 3.419236 0.000000 1.961448 13 1 0 1.265497 0.000000 3.181823 14 1 0 -0.867307 -0.000000 1.925420 15 1 0 -0.847430 -0.000000 -0.551285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392674 0.000000 3 C 2.412996 1.391861 0.000000 4 C 2.787148 2.409286 1.388894 0.000000 5 C 2.411784 2.783032 2.411608 1.397350 0.000000 6 C 1.387453 2.407532 2.784735 2.417926 1.396682 7 H 2.156360 3.396288 3.866770 3.390777 2.139578 8 C 3.753915 4.267614 3.788138 2.522736 1.485210 9 O 4.787499 4.988596 4.153957 2.765175 2.375746 10 H 5.575583 5.895182 5.114773 3.727314 3.190808 11 O 4.231120 5.038198 4.801577 3.640473 2.392211 12 H 3.868410 3.391893 2.149274 1.081281 2.148996 13 H 3.394713 2.149810 1.083213 2.144625 3.393154 14 H 2.149538 1.083654 2.148647 3.390312 3.866687 15 H 1.083182 2.150763 3.394711 3.870329 3.393321 6 7 8 9 10 6 C 0.000000 7 H 1.082209 0.000000 8 C 2.471258 2.641138 0.000000 9 O 3.650448 3.977320 1.358026 0.000000 10 H 4.339946 4.469272 1.876797 0.969724 0.000000 11 O 2.844851 2.519554 1.208101 2.242775 2.267302 12 H 3.395933 4.278358 2.740667 2.422259 3.369786 13 H 3.867947 4.949975 4.664230 4.794440 5.763331 14 H 3.388838 4.293568 5.351202 6.047160 6.964961 15 H 2.144117 2.487565 4.614715 5.749456 6.478616 11 12 13 14 15 11 O 0.000000 12 H 3.946924 0.000000 13 H 5.751003 2.475460 0.000000 14 H 6.101601 4.286694 2.475359 0.000000 15 H 4.890115 4.951592 4.289587 2.476784 0.000000 Stoichiometry C7H6O2 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430876 -1.721356 -0.000000 2 6 0 -0.308436 -2.545777 0.000000 3 6 0 0.967226 -1.989035 0.000000 4 6 0 1.124721 -0.609100 0.000000 5 6 0 0.000000 0.220111 -0.000000 6 6 0 -1.278441 -0.342303 -0.000000 7 1 0 -2.137430 0.315963 -0.000000 8 6 0 0.111323 1.701143 -0.000000 9 8 0 1.395530 2.142782 0.000000 10 1 0 1.349662 3.111421 0.000000 11 8 0 -0.823833 2.465990 -0.000000 12 1 0 2.113155 -0.170733 0.000000 13 1 0 1.839682 -2.631041 0.000000 14 1 0 -0.428326 -3.622779 0.000000 15 1 0 -2.423420 -2.155108 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8950029 1.2271697 0.9331645 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 219 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 78 symmetry adapted basis functions of A" symmetry. 279 basis functions, 426 primitive gaussians, 297 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.4155249899 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 279 RedAO= T EigKep= 3.01D-06 NBF= 201 78 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 201 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122254/Gau-1317082.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001187 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (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) = -420.958914550 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007177 -0.000000000 -0.000062699 2 6 -0.000015715 0.000000000 0.000074077 3 6 -0.000112757 0.000000000 0.000066411 4 6 0.000150169 -0.000000000 -0.000137754 5 6 0.000331263 0.000000000 0.000080140 6 6 -0.000221513 -0.000000000 -0.000130970 7 1 0.000074727 0.000000000 -0.000010792 8 6 0.000151655 0.000000000 0.000093756 9 8 -0.000012070 -0.000000000 -0.000024769 10 1 -0.000313201 -0.000000000 0.000106712 11 8 -0.000069021 -0.000000000 -0.000114307 12 1 0.000043738 0.000000000 0.000031066 13 1 0.000007071 0.000000000 0.000021156 14 1 -0.000006334 0.000000000 0.000019942 15 1 -0.000015189 -0.000000000 -0.000011968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331263 RMS 0.000096666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311501 RMS 0.000082456 Search for a local minimum. Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.44D-05 DEPred=-1.57D-05 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 9.50D-03 DXNew= 9.8193D-01 2.8494D-02 Trust test= 9.15D-01 RLast= 9.50D-03 DXMaxT set to 5.84D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00279 0.00369 0.01293 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.15248 0.15999 0.16000 Eigenvalues --- 0.16000 0.16009 0.16659 0.21944 0.22000 Eigenvalues --- 0.23363 0.24413 0.25510 0.27337 0.33393 Eigenvalues --- 0.34781 0.34811 0.34813 0.34817 0.34831 Eigenvalues --- 0.35570 0.38242 0.38496 0.41346 0.41713 Eigenvalues --- 0.41790 0.42421 0.47980 0.86648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.15286266D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91928 0.08072 Iteration 1 RMS(Cart)= 0.00044767 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.03D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63177 0.00013 -0.00005 0.00037 0.00032 2.63209 R2 2.62191 0.00003 -0.00005 0.00016 0.00011 2.62202 R3 2.04692 0.00002 -0.00001 0.00006 0.00006 2.04698 R4 2.63024 0.00004 -0.00004 0.00018 0.00013 2.63037 R5 2.04781 0.00002 -0.00001 0.00005 0.00005 2.04786 R6 2.62463 0.00014 -0.00007 0.00043 0.00036 2.62499 R7 2.04698 0.00002 -0.00001 0.00007 0.00006 2.04704 R8 2.64061 -0.00005 -0.00002 -0.00005 -0.00008 2.64053 R9 2.04332 0.00005 -0.00002 0.00017 0.00015 2.04348 R10 2.63935 0.00017 -0.00012 0.00058 0.00047 2.63981 R11 2.80664 -0.00024 -0.00007 -0.00054 -0.00060 2.80604 R12 2.04508 0.00001 0.00000 0.00004 0.00004 2.04512 R13 2.56630 -0.00022 0.00006 -0.00054 -0.00048 2.56582 R14 2.28298 0.00011 0.00016 -0.00003 0.00014 2.28311 R15 1.83251 -0.00031 -0.00005 -0.00051 -0.00056 1.83195 A1 2.09421 -0.00001 0.00001 -0.00005 -0.00004 2.09416 A2 2.09609 0.00001 -0.00001 0.00005 0.00004 2.09613 A3 2.09288 0.00000 0.00000 0.00001 0.00001 2.09289 A4 2.09658 0.00001 0.00001 0.00004 0.00004 2.09662 A5 2.09344 0.00001 -0.00002 0.00009 0.00007 2.09350 A6 2.09317 -0.00002 0.00001 -0.00013 -0.00011 2.09306 A7 2.09595 0.00000 -0.00002 0.00006 0.00003 2.09598 A8 2.09569 0.00001 0.00000 0.00003 0.00003 2.09572 A9 2.09155 -0.00001 0.00002 -0.00009 -0.00006 2.09148 A10 2.09245 -0.00003 0.00000 -0.00011 -0.00010 2.09235 A11 2.10187 0.00001 0.00003 -0.00003 -0.00000 2.10186 A12 2.08886 0.00002 -0.00003 0.00014 0.00011 2.08897 A13 2.09185 0.00005 0.00002 0.00013 0.00015 2.09200 A14 2.13107 -0.00006 -0.00003 -0.00014 -0.00017 2.13090 A15 2.06026 0.00001 0.00001 0.00002 0.00003 2.06029 A16 2.09533 -0.00003 -0.00002 -0.00006 -0.00008 2.09525 A17 2.11458 0.00009 -0.00006 0.00057 0.00051 2.11509 A18 2.07328 -0.00006 0.00008 -0.00052 -0.00044 2.07284 A19 1.97705 -0.00024 -0.00038 -0.00021 -0.00059 1.97646 A20 2.18132 0.00003 -0.00013 0.00023 0.00011 2.18143 A21 2.12481 0.00021 0.00051 -0.00002 0.00049 2.12530 A22 1.85471 -0.00020 -0.00029 -0.00051 -0.00080 1.85391 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.002158 0.001800 NO RMS Displacement 0.000448 0.001200 YES Predicted change in Energy=-5.764329D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085672 -0.000000 -0.001443 2 6 0 0.075709 0.000000 1.391363 3 6 0 1.274577 0.000000 2.098602 4 6 0 2.485105 0.000000 1.417293 5 6 0 2.497572 -0.000000 0.020040 6 6 0 1.292381 -0.000000 -0.686307 7 1 0 1.322764 -0.000000 -1.768111 8 6 0 3.762562 -0.000000 -0.757585 9 8 0 4.872371 0.000000 0.024635 10 1 0 5.629977 0.000000 -0.580195 11 8 0 3.834349 -0.000000 -1.963623 12 1 0 3.419695 0.000000 1.961245 13 1 0 1.265854 0.000000 3.181813 14 1 0 -0.867113 0.000000 1.925637 15 1 0 -0.847567 -0.000000 -0.551366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392842 0.000000 3 C 2.413231 1.391931 0.000000 4 C 2.787489 2.409536 1.389086 0.000000 5 C 2.411996 2.783155 2.411667 1.397309 0.000000 6 C 1.387511 2.407697 2.784966 2.418207 1.396930 7 H 2.156737 3.396679 3.867013 3.390846 2.139547 8 C 3.753835 4.267419 3.787859 2.522299 1.484891 9 O 4.786771 4.987576 4.152765 2.763790 2.374803 10 H 5.574431 5.893805 5.113264 3.725611 3.189395 11 O 4.231162 5.038185 4.801469 3.640199 2.392048 12 H 3.868831 3.392198 2.149511 1.081361 2.149090 13 H 3.394989 2.149920 1.083246 2.144786 3.393220 14 H 2.149752 1.083680 2.148663 3.390543 3.866834 15 H 1.083213 2.150961 3.394971 3.870700 3.393591 6 7 8 9 10 6 C 0.000000 7 H 1.082231 0.000000 8 C 2.471209 2.640791 0.000000 9 O 3.649900 3.976638 1.357772 0.000000 10 H 4.338894 4.468023 1.875822 0.969426 0.000000 11 O 2.844845 2.519184 1.208172 2.242913 2.266749 12 H 3.396321 4.278460 2.740364 2.420894 3.368125 13 H 3.868211 4.950252 4.663948 4.793197 5.761795 14 H 3.389051 4.294105 5.351035 6.046113 6.963575 15 H 2.144198 2.488133 4.614739 5.748867 6.477608 11 12 13 14 15 11 O 0.000000 12 H 3.946711 0.000000 13 H 5.750885 2.475645 0.000000 14 H 6.101647 4.286956 2.475384 0.000000 15 H 4.890277 4.952044 4.289892 2.477080 0.000000 Stoichiometry C7H6O2 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431166 -1.721165 0.000000 2 6 0 -0.308562 -2.545645 -0.000000 3 6 0 0.967169 -1.988884 -0.000000 4 6 0 1.124740 -0.608764 -0.000000 5 6 0 -0.000000 0.220352 0.000000 6 6 0 -1.278714 -0.342056 0.000000 7 1 0 -2.137377 0.316672 0.000000 8 6 0 0.111459 1.701053 0.000000 9 8 0 1.395736 2.141708 -0.000000 10 1 0 1.349785 3.110045 -0.000000 11 8 0 -0.823588 2.466147 0.000000 12 1 0 2.113267 -0.170407 -0.000000 13 1 0 1.839668 -2.630887 -0.000000 14 1 0 -0.428341 -3.622685 -0.000000 15 1 0 -2.423739 -2.154928 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8943755 1.2274724 0.9333035 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 219 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 78 symmetry adapted basis functions of A" symmetry. 279 basis functions, 426 primitive gaussians, 297 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.4279725787 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 279 RedAO= T EigKep= 3.02D-06 NBF= 201 78 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 201 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122254/Gau-1317082.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000056 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (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) = -420.958915125 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065242 0.000000000 -0.000023708 2 6 0.000056285 0.000000000 0.000019566 3 6 -0.000056487 -0.000000000 -0.000019399 4 6 0.000009836 -0.000000000 -0.000043241 5 6 0.000024975 0.000000000 0.000036942 6 6 -0.000108315 -0.000000000 0.000024331 7 1 0.000025049 0.000000000 0.000005871 8 6 -0.000026378 0.000000000 0.000020562 9 8 0.000004701 0.000000000 0.000009801 10 1 0.000007602 -0.000000000 -0.000007694 11 8 0.000007449 -0.000000000 -0.000025425 12 1 -0.000014636 -0.000000000 0.000001120 13 1 0.000000703 -0.000000000 -0.000003406 14 1 0.000003993 0.000000000 -0.000000720 15 1 -0.000000019 0.000000000 0.000005399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108315 RMS 0.000026334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071006 RMS 0.000014444 Search for a local minimum. Step number 6 out of a maximum of 77 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= -5.75D-07 DEPred=-5.76D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.81D-03 DXMaxT set to 5.84D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00279 0.00369 0.01293 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.13923 0.15995 0.16000 Eigenvalues --- 0.16000 0.16006 0.16769 0.21930 0.22000 Eigenvalues --- 0.23303 0.24468 0.25465 0.27018 0.33706 Eigenvalues --- 0.34772 0.34811 0.34813 0.34830 0.34993 Eigenvalues --- 0.35282 0.38175 0.38367 0.39314 0.41669 Eigenvalues --- 0.41774 0.46715 0.49536 0.86024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.52219312D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08972 -0.08058 -0.00913 Iteration 1 RMS(Cart)= 0.00006812 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.07D-14 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63209 -0.00001 0.00003 -0.00004 -0.00001 2.63208 R2 2.62202 -0.00007 0.00002 -0.00019 -0.00017 2.62184 R3 2.04698 -0.00000 0.00001 -0.00001 -0.00001 2.04697 R4 2.63037 -0.00006 0.00002 -0.00017 -0.00015 2.63022 R5 2.04786 -0.00000 0.00001 -0.00001 -0.00001 2.04785 R6 2.62499 -0.00000 0.00004 -0.00002 0.00002 2.62501 R7 2.04704 -0.00000 0.00001 -0.00001 -0.00001 2.04703 R8 2.64053 -0.00004 -0.00000 -0.00009 -0.00010 2.64043 R9 2.04348 -0.00001 0.00002 -0.00004 -0.00003 2.04345 R10 2.63981 0.00001 0.00006 0.00001 0.00006 2.63988 R11 2.80604 -0.00000 -0.00005 0.00001 -0.00004 2.80600 R12 2.04512 -0.00001 0.00000 -0.00002 -0.00001 2.04511 R13 2.56582 0.00001 -0.00005 0.00006 0.00001 2.56582 R14 2.28311 0.00003 -0.00001 0.00005 0.00004 2.28316 R15 1.83195 0.00001 -0.00004 0.00005 0.00001 1.83196 A1 2.09416 0.00000 -0.00001 0.00000 -0.00000 2.09416 A2 2.09613 -0.00001 0.00000 -0.00003 -0.00003 2.09610 A3 2.09289 0.00000 0.00000 0.00003 0.00003 2.09292 A4 2.09662 0.00001 0.00000 0.00003 0.00003 2.09665 A5 2.09350 -0.00000 0.00001 -0.00001 -0.00000 2.09350 A6 2.09306 -0.00001 -0.00001 -0.00002 -0.00003 2.09303 A7 2.09598 -0.00000 0.00001 -0.00002 -0.00001 2.09597 A8 2.09572 0.00000 0.00000 0.00001 0.00001 2.09573 A9 2.09148 0.00000 -0.00001 0.00001 -0.00000 2.09148 A10 2.09235 -0.00000 -0.00001 0.00001 -0.00000 2.09235 A11 2.10186 -0.00001 -0.00000 -0.00006 -0.00006 2.10180 A12 2.08897 0.00001 0.00001 0.00005 0.00006 2.08903 A13 2.09200 -0.00001 0.00001 -0.00003 -0.00002 2.09198 A14 2.13090 0.00001 -0.00001 0.00006 0.00005 2.13094 A15 2.06029 -0.00000 0.00000 -0.00003 -0.00003 2.06026 A16 2.09525 0.00000 -0.00000 0.00001 0.00000 2.09525 A17 2.11509 0.00003 0.00005 0.00015 0.00020 2.11529 A18 2.07284 -0.00003 -0.00005 -0.00016 -0.00020 2.07264 A19 1.97646 0.00000 -0.00001 0.00003 0.00002 1.97647 A20 2.18143 0.00000 0.00002 0.00001 0.00003 2.18146 A21 2.12530 -0.00001 -0.00001 -0.00003 -0.00005 2.12525 A22 1.85391 -0.00000 -0.00004 -0.00002 -0.00006 1.85385 D1 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000346 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-2.085463D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3928 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3875 -DE/DX = -0.0001 ! ! R3 R(1,15) 1.0832 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3919 -DE/DX = -0.0001 ! ! R5 R(2,14) 1.0837 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3891 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0832 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3973 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0814 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3969 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4849 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0822 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3578 -DE/DX = 0.0 ! ! R14 R(8,11) 1.2082 -DE/DX = 0.0 ! ! R15 R(9,10) 0.9694 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9868 -DE/DX = 0.0 ! ! A2 A(2,1,15) 120.0994 -DE/DX = 0.0 ! ! A3 A(6,1,15) 119.9138 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1274 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.949 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.9236 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.091 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.0759 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.8331 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.8829 -DE/DX = 0.0 ! ! A11 A(3,4,12) 120.428 -DE/DX = 0.0 ! ! A12 A(5,4,12) 119.6892 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.8628 -DE/DX = 0.0 ! ! A14 A(4,5,8) 122.0914 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.0458 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.049 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.1857 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.7652 -DE/DX = 0.0 ! ! A19 A(5,8,9) 113.2427 -DE/DX = 0.0 ! ! A20 A(5,8,11) 124.9866 -DE/DX = 0.0 ! ! A21 A(9,8,11) 121.7707 -DE/DX = 0.0 ! ! A22 A(8,9,10) 106.221 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 180.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(14,2,3,13) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 180.0 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(12,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,11) 180.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,11) 0.0 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D30 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 0.085672 -0.000000 -0.001443 2 6 0 0.075709 0.000000 1.391363 3 6 0 1.274577 0.000000 2.098602 4 6 0 2.485105 0.000000 1.417293 5 6 0 2.497572 -0.000000 0.020040 6 6 0 1.292381 -0.000000 -0.686307 7 1 0 1.322764 -0.000000 -1.768111 8 6 0 3.762562 -0.000000 -0.757585 9 8 0 4.872371 0.000000 0.024635 10 1 0 5.629977 0.000000 -0.580195 11 8 0 3.834349 -0.000000 -1.963623 12 1 0 3.419695 0.000000 1.961245 13 1 0 1.265854 0.000000 3.181813 14 1 0 -0.867113 0.000000 1.925637 15 1 0 -0.847567 -0.000000 -0.551366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392842 0.000000 3 C 2.413231 1.391931 0.000000 4 C 2.787489 2.409536 1.389086 0.000000 5 C 2.411996 2.783155 2.411667 1.397309 0.000000 6 C 1.387511 2.407697 2.784966 2.418207 1.396930 7 H 2.156737 3.396679 3.867013 3.390846 2.139547 8 C 3.753835 4.267419 3.787859 2.522299 1.484891 9 O 4.786771 4.987576 4.152765 2.763790 2.374803 10 H 5.574431 5.893805 5.113264 3.725611 3.189395 11 O 4.231162 5.038185 4.801469 3.640199 2.392048 12 H 3.868831 3.392198 2.149511 1.081361 2.149090 13 H 3.394989 2.149920 1.083246 2.144786 3.393220 14 H 2.149752 1.083680 2.148663 3.390543 3.866834 15 H 1.083213 2.150961 3.394971 3.870700 3.393591 6 7 8 9 10 6 C 0.000000 7 H 1.082231 0.000000 8 C 2.471209 2.640791 0.000000 9 O 3.649900 3.976638 1.357772 0.000000 10 H 4.338894 4.468023 1.875822 0.969426 0.000000 11 O 2.844845 2.519184 1.208172 2.242913 2.266749 12 H 3.396321 4.278460 2.740364 2.420894 3.368125 13 H 3.868211 4.950252 4.663948 4.793197 5.761795 14 H 3.389051 4.294105 5.351035 6.046113 6.963575 15 H 2.144198 2.488133 4.614739 5.748867 6.477608 11 12 13 14 15 11 O 0.000000 12 H 3.946711 0.000000 13 H 5.750885 2.475645 0.000000 14 H 6.101647 4.286956 2.475384 0.000000 15 H 4.890277 4.952044 4.289892 2.477080 0.000000 Stoichiometry C7H6O2 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431166 -1.721165 -0.000000 2 6 0 -0.308562 -2.545645 -0.000000 3 6 0 0.967169 -1.988884 -0.000000 4 6 0 1.124740 -0.608764 0.000000 5 6 0 -0.000000 0.220352 0.000000 6 6 0 -1.278714 -0.342056 -0.000000 7 1 0 -2.137377 0.316672 -0.000000 8 6 0 0.111459 1.701053 0.000000 9 8 0 1.395736 2.141708 0.000000 10 1 0 1.349785 3.110045 0.000000 11 8 0 -0.823588 2.466147 0.000000 12 1 0 2.113267 -0.170407 0.000000 13 1 0 1.839668 -2.630887 -0.000000 14 1 0 -0.428341 -3.622685 -0.000000 15 1 0 -2.423739 -2.154928 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8943755 1.2274724 0.9333035 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (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 -- -19.17900 -19.11990 -10.31417 -10.20099 -10.19413 Alpha occ. eigenvalues -- -10.19370 -10.19145 -10.19009 -10.18957 -1.11911 Alpha occ. eigenvalues -- -1.02862 -0.87951 -0.78392 -0.76722 -0.67511 Alpha occ. eigenvalues -- -0.62802 -0.60011 -0.54775 -0.50600 -0.48839 Alpha occ. eigenvalues -- -0.46906 -0.46303 -0.45648 -0.44179 -0.41539 Alpha occ. eigenvalues -- -0.38540 -0.37638 -0.36272 -0.33623 -0.29351 Alpha occ. eigenvalues -- -0.27644 -0.27391 Alpha virt. eigenvalues -- -0.06558 -0.02871 -0.00442 0.00691 0.02136 Alpha virt. eigenvalues -- 0.03310 0.03577 0.04656 0.04781 0.05210 Alpha virt. eigenvalues -- 0.06934 0.07780 0.07800 0.08538 0.09530 Alpha virt. eigenvalues -- 0.12111 0.12318 0.13470 0.13579 0.13800 Alpha virt. eigenvalues -- 0.13809 0.15011 0.15554 0.16325 0.17383 Alpha virt. eigenvalues -- 0.17801 0.18723 0.19300 0.19607 0.19648 Alpha virt. eigenvalues -- 0.20755 0.21894 0.22163 0.22472 0.23390 Alpha virt. eigenvalues -- 0.23511 0.24430 0.24965 0.25559 0.26483 Alpha virt. eigenvalues -- 0.27404 0.28500 0.28571 0.30291 0.30586 Alpha virt. eigenvalues -- 0.31311 0.32293 0.34269 0.35710 0.38990 Alpha virt. eigenvalues -- 0.42202 0.43677 0.45014 0.45156 0.47342 Alpha virt. eigenvalues -- 0.48780 0.49939 0.50842 0.51962 0.52169 Alpha virt. eigenvalues -- 0.52376 0.53083 0.55550 0.55677 0.58394 Alpha virt. eigenvalues -- 0.58424 0.59718 0.61463 0.61724 0.62274 Alpha virt. eigenvalues -- 0.63447 0.63482 0.63933 0.67470 0.67793 Alpha virt. eigenvalues -- 0.68970 0.70115 0.72006 0.73413 0.75114 Alpha virt. eigenvalues -- 0.76674 0.76994 0.77742 0.78455 0.79883 Alpha virt. eigenvalues -- 0.80767 0.82463 0.82510 0.83469 0.85388 Alpha virt. eigenvalues -- 0.86384 0.92254 0.92550 0.97586 0.99419 Alpha virt. eigenvalues -- 1.00068 1.01332 1.04152 1.04385 1.06567 Alpha virt. eigenvalues -- 1.08410 1.12403 1.13863 1.15129 1.15460 Alpha virt. eigenvalues -- 1.18357 1.19740 1.21786 1.22107 1.25549 Alpha virt. eigenvalues -- 1.26558 1.27849 1.30018 1.30648 1.32858 Alpha virt. eigenvalues -- 1.33094 1.34043 1.35052 1.37843 1.46147 Alpha virt. eigenvalues -- 1.47745 1.49169 1.49974 1.53819 1.54724 Alpha virt. eigenvalues -- 1.55345 1.57190 1.58276 1.60203 1.62927 Alpha virt. eigenvalues -- 1.67293 1.69231 1.72996 1.77134 1.77258 Alpha virt. eigenvalues -- 1.81774 1.84106 1.87702 1.92963 1.92965 Alpha virt. eigenvalues -- 1.97381 2.02199 2.05556 2.13478 2.15379 Alpha virt. eigenvalues -- 2.21281 2.22320 2.30922 2.32319 2.34157 Alpha virt. eigenvalues -- 2.39044 2.51188 2.57477 2.59125 2.62794 Alpha virt. eigenvalues -- 2.64097 2.66009 2.68054 2.69816 2.74063 Alpha virt. eigenvalues -- 2.74988 2.75482 2.75986 2.77036 2.82496 Alpha virt. eigenvalues -- 2.82745 2.85509 2.88077 2.91726 2.95009 Alpha virt. eigenvalues -- 2.97955 3.06969 3.08028 3.09907 3.11916 Alpha virt. eigenvalues -- 3.12424 3.15171 3.17414 3.24999 3.26577 Alpha virt. eigenvalues -- 3.27749 3.28041 3.29176 3.31384 3.33341 Alpha virt. eigenvalues -- 3.36576 3.39884 3.41495 3.44511 3.45325 Alpha virt. eigenvalues -- 3.45670 3.50127 3.53714 3.56040 3.56377 Alpha virt. eigenvalues -- 3.57908 3.60578 3.61260 3.61384 3.62189 Alpha virt. eigenvalues -- 3.67436 3.72953 3.74121 3.75695 3.76011 Alpha virt. eigenvalues -- 3.84252 3.85616 3.86447 3.90657 3.92322 Alpha virt. eigenvalues -- 3.93106 3.96108 4.02080 4.06669 4.12054 Alpha virt. eigenvalues -- 4.13472 4.52346 4.54685 4.63858 4.81315 Alpha virt. eigenvalues -- 4.86027 4.95525 5.04638 5.25765 5.29791 Alpha virt. eigenvalues -- 5.52946 5.84408 6.13113 6.74667 6.80251 Alpha virt. eigenvalues -- 6.87280 6.95492 7.01100 7.07462 7.16612 Alpha virt. eigenvalues -- 7.23493 7.30481 7.37870 23.66935 23.95107 Alpha virt. eigenvalues -- 23.99615 24.05107 24.11960 24.13233 24.17463 Alpha virt. eigenvalues -- 49.93018 50.05029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.733159 0.269767 0.262568 -0.267918 0.177037 -0.375570 2 C 0.269767 5.141332 0.348005 0.102513 -0.331742 0.141587 3 C 0.262568 0.348005 6.640066 -1.742204 0.458990 0.028638 4 C -0.267918 0.102513 -1.742204 8.480177 -0.188482 -0.636579 5 C 0.177037 -0.331742 0.458990 -0.188482 5.599663 -0.048482 6 C -0.375570 0.141587 0.028638 -0.636579 -0.048482 6.720881 7 H -0.078174 0.034186 -0.015887 0.020069 -0.080065 0.463868 8 C -0.051884 0.039437 -0.252039 0.183690 -0.176774 0.193401 9 O -0.004421 0.000700 0.067159 -0.143569 0.166889 0.031882 10 H 0.004806 -0.000311 -0.011244 -0.012611 -0.044048 0.012561 11 O 0.077335 -0.004130 0.025202 0.023797 -0.009376 -0.120298 12 H -0.004680 0.027896 -0.056345 0.463897 -0.082316 0.000737 13 H 0.020204 -0.070648 0.419521 -0.046928 0.020780 -0.007320 14 H -0.066124 0.429670 -0.063225 0.016390 -0.000205 0.020248 15 H 0.438162 -0.071873 0.021822 -0.003656 0.027495 -0.075090 7 8 9 10 11 12 1 C -0.078174 -0.051884 -0.004421 0.004806 0.077335 -0.004680 2 C 0.034186 0.039437 0.000700 -0.000311 -0.004130 0.027896 3 C -0.015887 -0.252039 0.067159 -0.011244 0.025202 -0.056345 4 C 0.020069 0.183690 -0.143569 -0.012611 0.023797 0.463897 5 C -0.080065 -0.176774 0.166889 -0.044048 -0.009376 -0.082316 6 C 0.463868 0.193401 0.031882 0.012561 -0.120298 0.000737 7 H 0.533947 -0.002545 0.000423 -0.000072 0.004520 -0.000344 8 C -0.002545 5.081546 0.089374 0.048153 0.324977 -0.011787 9 O 0.000423 0.089374 8.068256 0.235364 -0.082781 0.007384 10 H -0.000072 0.048153 0.235364 0.439266 0.018533 -0.000563 11 O 0.004520 0.324977 -0.082781 0.018533 8.250057 -0.000081 12 H -0.000344 -0.011787 0.007384 -0.000563 -0.000081 0.546278 13 H 0.000092 0.002198 0.000083 -0.000003 0.000001 -0.005583 14 H -0.000348 0.000537 -0.000007 0.000000 0.000006 -0.000350 15 H -0.005173 0.001522 0.000048 -0.000001 0.000025 0.000086 13 14 15 1 C 0.020204 -0.066124 0.438162 2 C -0.070648 0.429670 -0.071873 3 C 0.419521 -0.063225 0.021822 4 C -0.046928 0.016390 -0.003656 5 C 0.020780 -0.000205 0.027495 6 C -0.007320 0.020248 -0.075090 7 H 0.000092 -0.000348 -0.005173 8 C 0.002198 0.000537 0.001522 9 O 0.000083 -0.000007 0.000048 10 H -0.000003 0.000000 -0.000001 11 O 0.000001 0.000006 0.000025 12 H -0.005583 -0.000350 0.000086 13 H 0.583429 -0.005671 -0.000378 14 H -0.005671 0.583321 -0.005613 15 H -0.000378 -0.005613 0.581199 Mulliken charges: 1 1 C -0.134267 2 C -0.056389 3 C -0.131027 4 C -0.248586 5 C 0.510637 6 C -0.350461 7 H 0.125503 8 C 0.530195 9 O -0.436783 10 H 0.310171 11 O -0.507787 12 H 0.115770 13 H 0.090225 14 H 0.091373 15 H 0.091427 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042840 2 C 0.034985 3 C -0.040803 4 C -0.132816 5 C 0.510637 6 C -0.224958 8 C 0.530195 9 O -0.126613 11 O -0.507787 Electronic spatial extent (au): = 1176.5432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1774 Y= -1.7801 Z= 0.0000 Tot= 2.1343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2081 YY= -46.7457 ZZ= -54.8553 XY= 5.9898 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0616 YY= 3.5240 ZZ= -4.5856 XY= 5.9898 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0588 YYY= 11.5890 ZZZ= -0.0000 XYY= 22.8141 XXY= -2.1396 XXZ= -0.0000 XZZ= 1.3817 YZZ= 11.6361 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6887 YYYY= -944.0188 ZZZZ= -60.7457 XXXY= -38.3603 XXXZ= 0.0000 YYYX= 39.7467 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -228.4487 XXZZ= -85.5444 YYZZ= -199.7890 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.8595 N-N= 4.054279725787D+02 E-N=-1.793992903054D+03 KE= 4.193382199148D+02 Symmetry A' KE= 4.045201160877D+02 Symmetry A" KE= 1.481810382713D+01 B after Tr= -0.001259 -0.000000 0.000743 Rot= 0.999996 -0.000000 -0.002693 -0.000000 Ang= -0.31 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 O,8,B8,5,A7,6,D6,0 H,9,B9,8,A8,5,D7,0 O,8,B10,5,A9,6,D8,0 H,4,B11,5,A10,6,D9,0 H,3,B12,4,A11,5,D10,0 H,2,B13,1,A12,6,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.39284175 B2=1.39193113 B3=1.3890861 B4=1.39730854 B5=1.38751062 B6=1.08223088 B7=1.48489066 B8=1.35777199 B9=0.96942591 B10=1.20817238 B11=1.08136121 B12=1.0832464 B13=1.08367957 B14=1.08321258 A1=120.12744722 A2=120.09104932 A3=119.8828747 A4=119.98677988 A5=121.18571069 A6=118.04576322 A7=113.24266829 A8=106.2209863 A9=124.98663965 A10=119.68916438 A11=119.83306882 A12=119.94899155 A13=120.09942488 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=0. D9=180. D10=180. D11=180. D12=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H6O2\BESSELMAN\09-Mar -2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7H6O2 ben zoic acid\\0,1\C,0.0856716873,0.,-0.0014427924\C,0.0757087476,0.,1.391 3633272\C,1.2745772172,0.,2.0986020833\C,2.4851052892,0.,1.4172930585\ C,2.4975723042,0.,0.0200401351\C,1.2923808493,0.,-0.6863068087\H,1.322 7640709,0.,-1.768111109\C,3.7625621057,0.,-0.7575851407\O,4.872371227, 0.,0.0246350926\H,5.629977267,0.,-0.5801951982\O,3.834349405,0.,-1.963 6228979\H,3.4196949884,0.,1.9612454081\H,1.2658539226,0.,3.1818133636\ H,-0.8671130534,0.,1.9256370893\H,-0.8475669669,0.,-0.5513656109\\Vers ion=ES64L-G16RevC.01\State=1-A'\HF=-420.9589151\RMSD=2.311e-09\RMSF=2. 633e-05\Dipole=-0.2959082,0.,0.7858197\Quadrupole=6.2207485,-3.4093114 ,-2.8114371,0.,0.5237066,0.\PG=CS [SG(C7H6O2)]\\@ The archive entry for this job was punched. EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 17 minutes 38.7 seconds. Elapsed time: 0 days 0 hours 17 minutes 42.3 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 9 09:50:14 2024. 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-1704971/122254/Gau-1317082.chk" ------------------- C7H6O2 benzoic acid ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0856716873,0.,-0.0014427924 C,0,0.0757087476,0.,1.3913633272 C,0,1.2745772172,0.,2.0986020833 C,0,2.4851052892,0.,1.4172930585 C,0,2.4975723042,0.,0.0200401351 C,0,1.2923808493,0.,-0.6863068087 H,0,1.3227640709,0.,-1.768111109 C,0,3.7625621057,0.,-0.7575851407 O,0,4.872371227,0.,0.0246350926 H,0,5.629977267,0.,-0.5801951982 O,0,3.834349405,0.,-1.9636228979 H,0,3.4196949884,0.,1.9612454081 H,0,1.2658539226,0.,3.1818133636 H,0,-0.8671130534,0.,1.9256370893 H,0,-0.8475669669,0.,-0.5513656109 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3928 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3875 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0832 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3919 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0837 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3891 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0832 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3973 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3969 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4849 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0822 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3578 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.2082 calculate D2E/DX2 analytically ! ! R15 R(9,10) 0.9694 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9868 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 120.0994 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 119.9138 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1274 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.949 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 119.9236 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.091 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 120.0759 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 119.8331 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.8829 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 120.428 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 119.6892 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.8628 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 122.0914 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 118.0458 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.049 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.1857 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.7652 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 113.2427 calculate D2E/DX2 analytically ! ! A20 A(5,8,11) 124.9866 calculate D2E/DX2 analytically ! ! A21 A(9,8,11) 121.7707 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 106.221 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 180.0 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(15,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(15,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) 180.0 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) 180.0 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(12,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(12,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,11) 180.0 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,11) 0.0 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D30 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 0.085672 0.000000 -0.001443 2 6 0 0.075709 0.000000 1.391363 3 6 0 1.274577 0.000000 2.098602 4 6 0 2.485105 0.000000 1.417293 5 6 0 2.497572 -0.000000 0.020040 6 6 0 1.292381 -0.000000 -0.686307 7 1 0 1.322764 -0.000000 -1.768111 8 6 0 3.762562 -0.000000 -0.757585 9 8 0 4.872371 -0.000000 0.024635 10 1 0 5.629977 -0.000000 -0.580195 11 8 0 3.834349 -0.000000 -1.963623 12 1 0 3.419695 0.000000 1.961245 13 1 0 1.265854 0.000000 3.181813 14 1 0 -0.867113 0.000000 1.925637 15 1 0 -0.847567 0.000000 -0.551366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392842 0.000000 3 C 2.413231 1.391931 0.000000 4 C 2.787489 2.409536 1.389086 0.000000 5 C 2.411996 2.783155 2.411667 1.397309 0.000000 6 C 1.387511 2.407697 2.784966 2.418207 1.396930 7 H 2.156737 3.396679 3.867013 3.390846 2.139547 8 C 3.753835 4.267419 3.787859 2.522299 1.484891 9 O 4.786771 4.987576 4.152765 2.763790 2.374803 10 H 5.574431 5.893805 5.113264 3.725611 3.189395 11 O 4.231162 5.038185 4.801469 3.640199 2.392048 12 H 3.868831 3.392198 2.149511 1.081361 2.149090 13 H 3.394989 2.149920 1.083246 2.144786 3.393220 14 H 2.149752 1.083680 2.148663 3.390543 3.866834 15 H 1.083213 2.150961 3.394971 3.870700 3.393591 6 7 8 9 10 6 C 0.000000 7 H 1.082231 0.000000 8 C 2.471209 2.640791 0.000000 9 O 3.649900 3.976638 1.357772 0.000000 10 H 4.338894 4.468023 1.875822 0.969426 0.000000 11 O 2.844845 2.519184 1.208172 2.242913 2.266749 12 H 3.396321 4.278460 2.740364 2.420894 3.368125 13 H 3.868211 4.950252 4.663948 4.793197 5.761795 14 H 3.389051 4.294105 5.351035 6.046113 6.963575 15 H 2.144198 2.488133 4.614739 5.748867 6.477608 11 12 13 14 15 11 O 0.000000 12 H 3.946711 0.000000 13 H 5.750885 2.475645 0.000000 14 H 6.101647 4.286956 2.475384 0.000000 15 H 4.890277 4.952044 4.289892 2.477080 0.000000 Stoichiometry C7H6O2 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431166 -1.721165 0.000000 2 6 0 -0.308562 -2.545645 0.000000 3 6 0 0.967169 -1.988884 0.000000 4 6 0 1.124740 -0.608764 0.000000 5 6 0 0.000000 0.220352 -0.000000 6 6 0 -1.278714 -0.342056 -0.000000 7 1 0 -2.137377 0.316672 -0.000000 8 6 0 0.111459 1.701053 -0.000000 9 8 0 1.395736 2.141708 -0.000000 10 1 0 1.349785 3.110045 -0.000000 11 8 0 -0.823588 2.466147 -0.000000 12 1 0 2.113267 -0.170407 0.000000 13 1 0 1.839668 -2.630887 0.000000 14 1 0 -0.428341 -3.622685 0.000000 15 1 0 -2.423739 -2.154928 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8943755 1.2274724 0.9333035 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 219 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 78 symmetry adapted basis functions of A" symmetry. 279 basis functions, 426 primitive gaussians, 297 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.4279725787 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 279 RedAO= T EigKep= 3.02D-06 NBF= 201 78 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 201 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122254/Gau-1317082.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (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) = -420.958915125 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 279 NBasis= 279 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 279 NOA= 32 NOB= 32 NVA= 247 NVB= 247 **** Warning!!: The largest alpha MO coefficient is 0.15406074D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.65D-14 2.08D-09 XBig12= 1.45D+02 8.36D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.65D-14 2.08D-09 XBig12= 3.51D+01 1.27D+00. 45 vectors produced by pass 2 Test12= 1.65D-14 2.08D-09 XBig12= 4.70D-01 1.07D-01. 45 vectors produced by pass 3 Test12= 1.65D-14 2.08D-09 XBig12= 2.74D-03 8.50D-03. 45 vectors produced by pass 4 Test12= 1.65D-14 2.08D-09 XBig12= 1.01D-05 3.64D-04. 40 vectors produced by pass 5 Test12= 1.65D-14 2.08D-09 XBig12= 1.73D-08 1.38D-05. 18 vectors produced by pass 6 Test12= 1.65D-14 2.08D-09 XBig12= 2.61D-11 7.08D-07. 3 vectors produced by pass 7 Test12= 1.65D-14 2.08D-09 XBig12= 4.02D-14 3.50D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 286 with 48 vectors. Isotropic polarizability for W= 0.000000 87.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (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 -- -19.17900 -19.11990 -10.31417 -10.20099 -10.19413 Alpha occ. eigenvalues -- -10.19370 -10.19145 -10.19009 -10.18957 -1.11911 Alpha occ. eigenvalues -- -1.02862 -0.87951 -0.78392 -0.76722 -0.67511 Alpha occ. eigenvalues -- -0.62802 -0.60011 -0.54775 -0.50600 -0.48839 Alpha occ. eigenvalues -- -0.46906 -0.46303 -0.45648 -0.44179 -0.41539 Alpha occ. eigenvalues -- -0.38540 -0.37638 -0.36272 -0.33623 -0.29351 Alpha occ. eigenvalues -- -0.27644 -0.27391 Alpha virt. eigenvalues -- -0.06558 -0.02871 -0.00442 0.00691 0.02136 Alpha virt. eigenvalues -- 0.03310 0.03577 0.04656 0.04781 0.05210 Alpha virt. eigenvalues -- 0.06934 0.07780 0.07800 0.08538 0.09530 Alpha virt. eigenvalues -- 0.12111 0.12318 0.13470 0.13579 0.13800 Alpha virt. eigenvalues -- 0.13809 0.15011 0.15554 0.16325 0.17383 Alpha virt. eigenvalues -- 0.17801 0.18723 0.19300 0.19607 0.19648 Alpha virt. eigenvalues -- 0.20755 0.21894 0.22163 0.22472 0.23390 Alpha virt. eigenvalues -- 0.23511 0.24430 0.24965 0.25559 0.26483 Alpha virt. eigenvalues -- 0.27404 0.28500 0.28571 0.30291 0.30586 Alpha virt. eigenvalues -- 0.31311 0.32293 0.34269 0.35710 0.38990 Alpha virt. eigenvalues -- 0.42202 0.43677 0.45014 0.45156 0.47342 Alpha virt. eigenvalues -- 0.48780 0.49939 0.50842 0.51962 0.52169 Alpha virt. eigenvalues -- 0.52376 0.53083 0.55550 0.55677 0.58394 Alpha virt. eigenvalues -- 0.58424 0.59718 0.61463 0.61724 0.62274 Alpha virt. eigenvalues -- 0.63447 0.63482 0.63933 0.67470 0.67793 Alpha virt. eigenvalues -- 0.68970 0.70115 0.72006 0.73413 0.75114 Alpha virt. eigenvalues -- 0.76674 0.76994 0.77742 0.78455 0.79883 Alpha virt. eigenvalues -- 0.80767 0.82463 0.82510 0.83469 0.85388 Alpha virt. eigenvalues -- 0.86384 0.92254 0.92550 0.97586 0.99419 Alpha virt. eigenvalues -- 1.00068 1.01332 1.04152 1.04385 1.06567 Alpha virt. eigenvalues -- 1.08410 1.12403 1.13863 1.15129 1.15460 Alpha virt. eigenvalues -- 1.18357 1.19740 1.21786 1.22107 1.25549 Alpha virt. eigenvalues -- 1.26558 1.27849 1.30018 1.30648 1.32858 Alpha virt. eigenvalues -- 1.33094 1.34043 1.35052 1.37843 1.46147 Alpha virt. eigenvalues -- 1.47745 1.49169 1.49974 1.53819 1.54724 Alpha virt. eigenvalues -- 1.55345 1.57190 1.58276 1.60203 1.62927 Alpha virt. eigenvalues -- 1.67293 1.69231 1.72996 1.77134 1.77258 Alpha virt. eigenvalues -- 1.81774 1.84106 1.87702 1.92963 1.92965 Alpha virt. eigenvalues -- 1.97381 2.02199 2.05556 2.13478 2.15379 Alpha virt. eigenvalues -- 2.21281 2.22320 2.30922 2.32319 2.34157 Alpha virt. eigenvalues -- 2.39044 2.51188 2.57477 2.59125 2.62793 Alpha virt. eigenvalues -- 2.64097 2.66009 2.68054 2.69816 2.74063 Alpha virt. eigenvalues -- 2.74988 2.75482 2.75986 2.77036 2.82496 Alpha virt. eigenvalues -- 2.82745 2.85509 2.88077 2.91726 2.95009 Alpha virt. eigenvalues -- 2.97955 3.06969 3.08028 3.09907 3.11916 Alpha virt. eigenvalues -- 3.12424 3.15171 3.17414 3.24999 3.26577 Alpha virt. eigenvalues -- 3.27749 3.28041 3.29176 3.31384 3.33341 Alpha virt. eigenvalues -- 3.36576 3.39884 3.41495 3.44511 3.45325 Alpha virt. eigenvalues -- 3.45670 3.50127 3.53714 3.56040 3.56377 Alpha virt. eigenvalues -- 3.57908 3.60578 3.61260 3.61384 3.62189 Alpha virt. eigenvalues -- 3.67436 3.72953 3.74121 3.75695 3.76011 Alpha virt. eigenvalues -- 3.84252 3.85616 3.86447 3.90657 3.92322 Alpha virt. eigenvalues -- 3.93106 3.96108 4.02080 4.06669 4.12054 Alpha virt. eigenvalues -- 4.13472 4.52346 4.54685 4.63858 4.81315 Alpha virt. eigenvalues -- 4.86027 4.95525 5.04638 5.25765 5.29791 Alpha virt. eigenvalues -- 5.52946 5.84408 6.13113 6.74667 6.80251 Alpha virt. eigenvalues -- 6.87280 6.95492 7.01100 7.07462 7.16612 Alpha virt. eigenvalues -- 7.23493 7.30481 7.37870 23.66935 23.95107 Alpha virt. eigenvalues -- 23.99615 24.05107 24.11960 24.13233 24.17463 Alpha virt. eigenvalues -- 49.93018 50.05029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.733159 0.269767 0.262568 -0.267918 0.177037 -0.375570 2 C 0.269767 5.141333 0.348005 0.102512 -0.331742 0.141587 3 C 0.262568 0.348005 6.640066 -1.742204 0.458990 0.028638 4 C -0.267918 0.102512 -1.742204 8.480177 -0.188482 -0.636579 5 C 0.177037 -0.331742 0.458990 -0.188482 5.599663 -0.048482 6 C -0.375570 0.141587 0.028638 -0.636579 -0.048482 6.720879 7 H -0.078174 0.034186 -0.015887 0.020069 -0.080065 0.463868 8 C -0.051884 0.039437 -0.252039 0.183690 -0.176774 0.193401 9 O -0.004421 0.000700 0.067159 -0.143569 0.166889 0.031882 10 H 0.004806 -0.000311 -0.011244 -0.012611 -0.044048 0.012561 11 O 0.077335 -0.004130 0.025202 0.023797 -0.009376 -0.120298 12 H -0.004680 0.027896 -0.056345 0.463897 -0.082316 0.000737 13 H 0.020204 -0.070648 0.419521 -0.046928 0.020780 -0.007320 14 H -0.066124 0.429670 -0.063225 0.016390 -0.000205 0.020248 15 H 0.438162 -0.071873 0.021822 -0.003656 0.027495 -0.075090 7 8 9 10 11 12 1 C -0.078174 -0.051884 -0.004421 0.004806 0.077335 -0.004680 2 C 0.034186 0.039437 0.000700 -0.000311 -0.004130 0.027896 3 C -0.015887 -0.252039 0.067159 -0.011244 0.025202 -0.056345 4 C 0.020069 0.183690 -0.143569 -0.012611 0.023797 0.463897 5 C -0.080065 -0.176774 0.166889 -0.044048 -0.009376 -0.082316 6 C 0.463868 0.193401 0.031882 0.012561 -0.120298 0.000737 7 H 0.533947 -0.002545 0.000423 -0.000072 0.004520 -0.000344 8 C -0.002545 5.081546 0.089374 0.048153 0.324977 -0.011787 9 O 0.000423 0.089374 8.068256 0.235364 -0.082781 0.007384 10 H -0.000072 0.048153 0.235364 0.439266 0.018533 -0.000563 11 O 0.004520 0.324977 -0.082781 0.018533 8.250057 -0.000081 12 H -0.000344 -0.011787 0.007384 -0.000563 -0.000081 0.546278 13 H 0.000092 0.002198 0.000083 -0.000003 0.000001 -0.005583 14 H -0.000348 0.000537 -0.000007 0.000000 0.000006 -0.000350 15 H -0.005173 0.001522 0.000048 -0.000001 0.000025 0.000086 13 14 15 1 C 0.020204 -0.066124 0.438162 2 C -0.070648 0.429670 -0.071873 3 C 0.419521 -0.063225 0.021822 4 C -0.046928 0.016390 -0.003656 5 C 0.020780 -0.000205 0.027495 6 C -0.007320 0.020248 -0.075090 7 H 0.000092 -0.000348 -0.005173 8 C 0.002198 0.000537 0.001522 9 O 0.000083 -0.000007 0.000048 10 H -0.000003 0.000000 -0.000001 11 O 0.000001 0.000006 0.000025 12 H -0.005583 -0.000350 0.000086 13 H 0.583429 -0.005671 -0.000378 14 H -0.005671 0.583320 -0.005613 15 H -0.000378 -0.005613 0.581199 Mulliken charges: 1 1 C -0.134267 2 C -0.056389 3 C -0.131028 4 C -0.248586 5 C 0.510637 6 C -0.350460 7 H 0.125503 8 C 0.530195 9 O -0.436784 10 H 0.310171 11 O -0.507787 12 H 0.115770 13 H 0.090225 14 H 0.091373 15 H 0.091427 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042840 2 C 0.034984 3 C -0.040803 4 C -0.132816 5 C 0.510637 6 C -0.224958 8 C 0.530195 9 O -0.126613 11 O -0.507787 APT charges: 1 1 C -0.069504 2 C 0.022507 3 C -0.077517 4 C 0.008458 5 C -0.233494 6 C 0.003226 7 H 0.078398 8 C 1.343486 9 O -0.742732 10 H 0.301670 11 O -0.814642 12 H 0.070751 13 H 0.034925 14 H 0.038032 15 H 0.036435 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.033069 2 C 0.060539 3 C -0.042592 4 C 0.079210 5 C -0.233494 6 C 0.081624 8 C 1.343486 9 O -0.441062 11 O -0.814642 Electronic spatial extent (au): = 1176.5432 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1774 Y= -1.7801 Z= 0.0000 Tot= 2.1343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2081 YY= -46.7457 ZZ= -54.8553 XY= 5.9898 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0616 YY= 3.5240 ZZ= -4.5856 XY= 5.9898 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0588 YYY= 11.5890 ZZZ= -0.0000 XYY= 22.8141 XXY= -2.1396 XXZ= -0.0000 XZZ= 1.3817 YZZ= 11.6361 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6887 YYYY= -944.0189 ZZZZ= -60.7457 XXXY= -38.3603 XXXZ= 0.0000 YYYX= 39.7467 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -228.4487 XXZZ= -85.5444 YYZZ= -199.7890 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -15.8595 N-N= 4.054279725787D+02 E-N=-1.793992903094D+03 KE= 4.193382203981D+02 Symmetry A' KE= 4.045201164075D+02 Symmetry A" KE= 1.481810399062D+01 Exact polarizability: 95.205 1.816 118.445 0.000 -0.000 50.211 Approx polarizability: 162.778 -3.800 179.123 0.000 -0.000 77.833 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 --- -1.4835 -0.0010 -0.0007 -0.0005 2.4024 2.9790 Low frequencies --- 62.5437 157.9204 216.7315 Diagonal vibrational polarizability: 8.5046321 11.5040398 21.3839835 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 -- 62.5433 157.9204 216.7314 Red. masses -- 7.0941 4.5013 5.5435 Frc consts -- 0.0163 0.0661 0.1534 IR Inten -- 0.9559 0.7217 1.5853 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.20 0.00 0.00 -0.05 -0.04 0.14 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.26 -0.14 0.01 0.00 3 6 0.00 0.00 -0.20 0.00 -0.00 -0.05 -0.07 -0.14 -0.00 4 6 0.00 0.00 -0.19 -0.00 -0.00 0.23 0.13 -0.15 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.29 0.21 -0.03 0.00 6 6 -0.00 -0.00 0.18 0.00 -0.00 0.23 0.16 0.11 0.00 7 1 -0.00 -0.00 0.31 0.00 -0.00 0.30 0.25 0.23 0.00 8 6 -0.00 0.00 -0.03 -0.00 -0.00 0.03 0.05 -0.02 -0.00 9 8 0.00 -0.00 0.39 -0.00 -0.00 -0.12 -0.07 0.29 0.00 10 1 0.00 -0.00 0.29 0.00 -0.00 -0.38 -0.30 0.28 -0.00 11 8 0.00 0.00 -0.38 0.00 0.00 -0.16 -0.14 -0.24 -0.00 12 1 0.00 -0.00 -0.33 0.00 -0.00 0.32 0.19 -0.27 0.00 13 1 0.00 0.00 -0.37 0.00 0.00 -0.16 -0.16 -0.26 -0.00 14 1 0.00 -0.00 0.01 0.00 0.00 -0.56 -0.27 0.02 0.00 15 1 0.00 -0.00 0.37 0.00 0.00 -0.16 -0.10 0.28 -0.00 4 5 6 A' A" A" Frequencies -- 383.4294 413.9128 434.0200 Red. masses -- 7.9378 2.8334 2.9782 Frc consts -- 0.6876 0.2860 0.3305 IR Inten -- 4.5803 0.6874 11.3261 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.23 -0.00 -0.00 -0.00 0.21 0.00 0.00 -0.10 2 6 -0.03 -0.30 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.20 3 6 -0.08 -0.19 0.00 -0.00 0.00 -0.19 0.00 -0.00 -0.14 4 6 -0.11 -0.15 -0.00 -0.00 0.00 0.21 0.00 -0.00 -0.06 5 6 -0.03 0.02 -0.00 -0.00 0.00 -0.02 0.00 -0.00 0.26 6 6 0.02 -0.18 0.00 -0.00 0.00 -0.20 0.00 -0.00 -0.11 7 1 -0.08 -0.31 0.00 -0.00 -0.00 -0.44 0.00 0.00 -0.35 8 6 0.04 0.20 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.15 9 8 0.01 0.35 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.02 10 1 -0.21 0.35 -0.00 -0.00 0.00 0.11 0.00 -0.00 -0.49 11 8 0.13 0.32 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.05 12 1 -0.06 -0.24 -0.00 -0.00 0.00 0.50 0.00 -0.00 -0.25 13 1 -0.02 -0.11 0.00 -0.00 -0.00 -0.41 0.00 0.00 -0.36 14 1 -0.02 -0.31 -0.00 0.00 -0.00 -0.04 -0.00 -0.00 0.43 15 1 -0.00 -0.17 0.00 -0.00 -0.00 0.46 0.00 0.00 -0.28 7 8 9 A' A" A' Frequencies -- 496.8283 580.4686 633.9250 Red. masses -- 7.2156 1.2164 6.3314 Frc consts -- 1.0494 0.2415 1.4991 IR Inten -- 6.2422 66.5810 0.6499 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.09 0.00 -0.00 -0.00 -0.04 -0.24 -0.23 0.00 2 6 -0.05 -0.05 -0.00 -0.00 -0.00 0.05 -0.15 -0.02 -0.00 3 6 0.01 -0.14 0.00 -0.00 0.00 -0.03 -0.23 0.28 0.00 4 6 0.17 -0.13 0.00 0.00 0.00 0.01 0.21 0.21 -0.00 5 6 0.17 0.02 -0.00 0.00 0.00 0.07 0.14 0.02 -0.00 6 6 0.24 0.06 -0.00 0.00 -0.00 0.03 0.21 -0.25 -0.00 7 1 0.30 0.13 -0.00 0.00 -0.00 -0.03 0.28 -0.16 0.00 8 6 -0.25 0.12 0.00 0.00 0.00 -0.05 -0.00 0.03 0.00 9 8 -0.20 -0.26 -0.00 0.00 -0.00 -0.06 0.06 -0.02 0.00 10 1 0.24 -0.25 0.00 0.00 0.00 0.97 0.17 -0.02 -0.00 11 8 -0.12 0.32 0.00 -0.00 -0.00 -0.01 -0.03 -0.01 0.00 12 1 0.25 -0.29 0.00 0.00 0.00 -0.05 0.29 0.03 0.00 13 1 -0.05 -0.23 -0.00 -0.00 0.00 -0.12 -0.31 0.17 0.00 14 1 -0.18 -0.03 -0.00 0.00 -0.00 0.07 0.26 -0.07 -0.00 15 1 0.01 0.25 0.00 -0.00 -0.00 -0.15 -0.32 -0.04 0.00 10 11 12 A' A" A" Frequencies -- 639.9622 701.3101 726.6262 Red. masses -- 4.8519 2.1994 1.8510 Frc consts -- 1.1708 0.6373 0.5758 IR Inten -- 47.9090 12.1592 123.1435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.01 -0.00 0.00 -0.00 -0.16 -0.00 0.00 -0.00 2 6 -0.01 0.19 0.00 0.00 -0.00 0.10 -0.00 0.00 -0.09 3 6 0.10 0.02 -0.00 -0.00 -0.00 -0.17 0.00 0.00 0.00 4 6 0.18 -0.02 0.00 0.00 0.00 0.11 -0.00 -0.00 -0.08 5 6 0.01 -0.20 0.00 0.00 0.00 -0.12 -0.00 -0.00 0.03 6 6 -0.09 -0.04 0.00 -0.00 0.00 0.11 0.00 -0.00 -0.07 7 1 0.05 0.13 0.00 -0.00 0.00 0.50 0.00 -0.00 0.25 8 6 -0.02 -0.19 -0.00 0.00 0.00 -0.05 -0.00 -0.00 0.21 9 8 -0.21 0.06 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.07 10 1 -0.74 0.04 0.00 -0.00 -0.00 -0.16 0.00 0.00 0.26 11 8 0.23 0.12 0.00 -0.00 0.00 0.02 0.00 -0.00 -0.07 12 1 0.13 0.11 -0.00 0.00 0.00 0.51 -0.00 -0.00 0.27 13 1 -0.03 -0.17 -0.00 -0.00 -0.00 0.07 0.00 0.00 0.55 14 1 0.04 0.18 0.00 -0.00 -0.00 0.59 0.00 0.00 0.39 15 1 -0.10 -0.14 -0.00 0.00 0.00 0.07 -0.00 -0.00 0.52 13 14 15 A' A" A" Frequencies -- 775.8596 822.1599 862.9408 Red. masses -- 4.8186 3.1053 1.2468 Frc consts -- 1.7090 1.2367 0.5470 IR Inten -- 7.5207 0.0003 0.0581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.07 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.08 2 6 0.02 0.18 -0.00 -0.00 0.00 0.12 -0.00 0.00 -0.01 3 6 0.19 -0.12 0.00 0.00 0.00 0.02 0.00 0.00 0.07 4 6 0.16 -0.10 -0.00 -0.00 -0.00 0.05 -0.00 -0.00 0.07 5 6 -0.01 -0.10 0.00 -0.00 -0.00 -0.24 -0.00 -0.00 0.00 6 6 -0.18 -0.05 -0.00 0.00 -0.00 0.04 0.00 -0.00 -0.07 7 1 -0.11 0.05 -0.00 0.00 -0.00 0.13 0.00 -0.00 0.45 8 6 -0.04 0.17 0.00 -0.00 -0.00 0.31 0.00 -0.00 -0.00 9 8 0.20 0.04 -0.00 0.00 0.00 -0.07 0.00 0.00 -0.00 10 1 0.61 0.06 -0.00 0.00 0.00 0.13 0.00 0.00 0.01 11 8 -0.18 0.05 -0.00 0.00 -0.00 -0.08 0.00 -0.00 0.00 12 1 0.12 0.03 -0.00 -0.00 -0.00 0.06 -0.00 -0.00 -0.48 13 1 0.03 -0.35 0.00 0.00 0.00 -0.51 0.00 0.00 -0.50 14 1 0.01 0.18 -0.00 0.00 0.00 -0.55 0.00 0.00 0.04 15 1 -0.10 -0.33 0.00 -0.00 0.00 -0.46 -0.00 -0.00 0.54 16 17 18 A" A" A" Frequencies -- 959.7866 993.9523 1008.2926 Red. masses -- 1.4520 1.3769 1.3103 Frc consts -- 0.7881 0.8015 0.7849 IR Inten -- 1.2961 0.0527 0.0612 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.07 0.00 0.00 -0.10 2 6 -0.00 -0.00 -0.11 -0.00 -0.00 0.03 -0.00 -0.00 0.09 3 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.10 -0.00 0.00 -0.07 4 6 0.00 0.00 0.11 0.00 0.00 0.09 0.00 0.00 0.03 5 6 -0.00 -0.00 -0.08 -0.00 -0.00 0.01 0.00 0.00 -0.01 6 6 -0.00 0.00 0.09 -0.00 0.00 -0.10 -0.00 0.00 0.06 7 1 -0.00 0.00 -0.49 -0.00 -0.00 0.52 -0.00 0.00 -0.42 8 6 -0.00 0.00 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.01 9 8 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 1 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 11 8 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 0.00 0.00 -0.59 0.00 0.00 -0.49 0.00 0.00 -0.22 13 1 -0.00 -0.00 0.07 -0.00 -0.00 0.55 -0.00 -0.00 0.40 14 1 -0.00 -0.00 0.60 -0.00 -0.00 -0.18 -0.00 -0.00 -0.52 15 1 0.00 0.00 -0.10 0.00 0.00 -0.35 0.00 0.00 0.56 19 20 21 A' A' A' Frequencies -- 1021.2109 1046.4734 1089.2128 Red. masses -- 6.1529 2.4777 2.3641 Frc consts -- 3.7806 1.5987 1.6525 IR Inten -- 0.0880 19.2467 117.9698 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 0.22 0.02 0.00 0.07 0.09 -0.00 2 6 0.04 0.41 0.00 0.00 0.10 -0.00 -0.09 -0.03 -0.00 3 6 -0.01 -0.01 -0.00 -0.20 0.06 0.00 0.05 -0.02 0.00 4 6 -0.34 -0.17 0.00 0.11 -0.04 -0.00 0.03 0.09 -0.00 5 6 -0.00 -0.01 -0.00 -0.01 -0.05 0.00 -0.07 -0.11 0.00 6 6 0.30 -0.24 0.00 -0.10 -0.02 -0.00 0.07 -0.09 0.00 7 1 0.29 -0.29 -0.00 -0.33 -0.33 0.00 -0.02 -0.23 -0.00 8 6 -0.00 0.01 -0.00 -0.03 -0.02 0.00 -0.13 -0.10 0.00 9 8 0.01 0.01 0.00 0.04 0.01 -0.00 0.14 0.04 -0.00 10 1 0.01 0.01 0.00 -0.03 0.01 -0.00 -0.23 0.03 -0.00 11 8 -0.00 0.01 0.00 -0.01 0.02 -0.00 -0.04 0.05 -0.00 12 1 -0.35 -0.19 -0.00 0.23 -0.31 0.00 -0.17 0.55 0.00 13 1 -0.07 -0.06 0.00 -0.44 -0.25 -0.00 0.02 -0.06 -0.00 14 1 0.04 0.43 -0.00 -0.03 0.12 0.00 -0.49 0.01 0.00 15 1 0.06 -0.07 0.00 0.37 -0.29 -0.00 -0.08 0.45 0.00 22 23 24 A' A' A' Frequencies -- 1113.6844 1185.7341 1190.8707 Red. masses -- 2.2497 1.1388 1.4029 Frc consts -- 1.6440 0.9434 1.1722 IR Inten -- 41.1687 0.7931 157.7894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.03 0.05 -0.00 0.05 -0.00 -0.00 2 6 0.06 -0.04 0.00 0.08 -0.01 -0.00 0.00 -0.01 0.00 3 6 -0.07 0.10 -0.00 -0.03 -0.03 0.00 -0.05 -0.01 0.00 4 6 -0.05 -0.09 0.00 -0.01 0.00 -0.00 -0.02 0.04 -0.00 5 6 0.01 -0.16 -0.00 0.01 -0.00 0.00 -0.00 -0.13 0.00 6 6 0.01 0.09 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 7 1 0.38 0.58 -0.00 -0.13 -0.17 0.00 0.26 0.33 -0.00 8 6 -0.11 -0.08 -0.00 -0.01 -0.01 0.00 0.04 0.05 -0.00 9 8 0.12 0.03 0.00 0.00 -0.00 -0.00 -0.07 0.02 0.00 10 1 -0.14 0.03 -0.00 -0.02 -0.00 -0.00 0.52 0.03 0.00 11 8 -0.05 0.06 0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.00 12 1 -0.00 -0.23 -0.00 -0.05 0.10 0.00 -0.24 0.54 -0.00 13 1 0.11 0.37 0.00 -0.25 -0.33 -0.00 -0.24 -0.26 0.00 14 1 0.42 -0.08 -0.00 0.68 -0.08 -0.00 0.01 -0.01 -0.00 15 1 0.03 -0.07 0.00 -0.22 0.48 0.00 0.13 -0.18 0.00 25 26 27 A' A' A' Frequencies -- 1211.4916 1335.6996 1354.9195 Red. masses -- 1.4863 4.4308 1.4867 Frc consts -- 1.2853 4.6574 1.6081 IR Inten -- 78.3079 2.2925 3.7825 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 -0.11 0.20 -0.00 -0.01 -0.03 -0.00 2 6 -0.01 -0.01 0.00 0.18 -0.02 -0.00 -0.10 0.01 -0.00 3 6 0.00 0.07 -0.00 -0.15 -0.16 0.00 0.00 0.03 0.00 4 6 0.01 -0.05 0.00 -0.09 0.15 -0.00 0.02 -0.11 -0.00 5 6 0.00 -0.13 -0.00 0.33 -0.05 0.00 0.06 -0.01 0.00 6 6 -0.04 -0.05 0.00 -0.12 -0.13 0.00 0.05 0.11 0.00 7 1 -0.19 -0.27 -0.00 -0.15 -0.17 -0.00 -0.36 -0.43 0.00 8 6 0.03 0.04 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 9 8 -0.07 0.03 0.00 0.02 -0.03 -0.00 0.00 -0.01 -0.00 10 1 0.53 0.04 0.00 -0.22 -0.03 -0.00 -0.05 -0.01 0.00 11 8 0.02 -0.01 0.00 -0.04 0.04 -0.00 -0.01 0.01 -0.00 12 1 0.08 -0.21 -0.00 -0.12 0.22 -0.00 -0.27 0.54 -0.00 13 1 0.29 0.47 0.00 0.27 0.42 -0.00 0.14 0.23 -0.00 14 1 -0.07 0.00 0.00 -0.17 0.02 -0.00 0.32 -0.04 0.00 15 1 -0.14 0.43 -0.00 0.18 -0.47 0.00 0.10 -0.29 0.00 28 29 30 A' A' A' Frequencies -- 1368.7073 1486.0949 1528.8935 Red. masses -- 2.5788 2.1898 2.1945 Frc consts -- 2.8464 2.8494 3.0223 IR Inten -- 107.4243 15.4089 1.4517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.03 0.14 0.00 0.09 -0.13 -0.00 2 6 0.01 -0.00 0.00 -0.13 0.02 0.00 0.02 0.10 -0.00 3 6 0.01 -0.05 -0.00 -0.02 -0.14 -0.00 -0.12 -0.09 0.00 4 6 -0.02 0.04 0.00 0.08 0.07 0.00 0.09 -0.08 -0.00 5 6 0.03 0.12 -0.00 -0.16 0.01 -0.00 0.02 0.14 0.00 6 6 0.03 0.03 -0.00 0.05 -0.09 -0.00 -0.11 -0.05 0.00 7 1 -0.09 -0.12 -0.00 0.20 0.08 -0.00 0.20 0.38 0.00 8 6 -0.23 -0.21 -0.00 0.02 0.03 -0.00 -0.03 -0.03 0.00 9 8 0.00 0.09 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 0.86 0.10 0.00 -0.01 0.00 0.00 0.03 0.00 -0.00 11 8 0.09 -0.02 0.00 0.01 -0.02 0.00 0.01 -0.01 -0.00 12 1 0.07 -0.16 -0.00 0.16 -0.08 0.00 -0.13 0.44 -0.00 13 1 0.00 -0.06 0.00 0.34 0.32 0.00 0.24 0.41 -0.00 14 1 0.06 -0.01 0.00 0.65 -0.07 0.00 -0.01 0.12 -0.00 15 1 0.05 -0.23 0.00 0.25 -0.33 0.00 -0.16 0.47 -0.00 31 32 33 A' A' A' Frequencies -- 1620.9561 1641.2929 1776.9575 Red. masses -- 5.4489 5.3486 9.5243 Frc consts -- 8.4354 8.4892 17.7190 IR Inten -- 5.5199 18.4343 377.8326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.09 -0.00 0.02 -0.27 -0.00 0.02 0.00 0.00 2 6 0.36 -0.05 -0.00 0.03 0.13 -0.00 -0.02 -0.00 -0.00 3 6 -0.20 -0.02 0.00 -0.10 -0.26 0.00 0.02 0.02 0.00 4 6 0.18 -0.15 -0.00 -0.04 0.29 -0.00 -0.03 -0.01 0.00 5 6 -0.29 0.03 0.00 -0.04 -0.20 0.00 0.08 -0.07 -0.00 6 6 0.19 0.07 0.00 0.12 0.28 0.00 -0.04 -0.01 -0.00 7 1 -0.05 -0.27 0.00 -0.32 -0.29 0.00 -0.00 0.07 -0.00 8 6 -0.01 0.05 0.00 0.01 0.03 0.00 -0.50 0.50 -0.00 9 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.04 0.00 10 1 -0.03 0.00 -0.00 -0.03 0.00 -0.00 -0.53 -0.05 -0.00 11 8 0.03 -0.04 -0.00 -0.01 0.00 -0.00 0.33 -0.28 -0.00 12 1 -0.02 0.34 0.00 0.24 -0.33 0.00 -0.03 -0.02 -0.00 13 1 -0.04 0.24 -0.00 0.26 0.23 -0.00 -0.02 -0.03 -0.00 14 1 -0.53 0.05 -0.00 -0.01 0.16 -0.00 0.02 -0.01 0.00 15 1 -0.07 -0.25 0.00 -0.22 0.26 -0.00 0.00 0.05 -0.00 34 35 36 A' A' A' Frequencies -- 3164.8477 3176.7305 3185.8809 Red. masses -- 1.0862 1.0896 1.0941 Frc consts -- 6.4104 6.4788 6.5430 IR Inten -- 0.4033 10.3268 12.2785 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.00 -0.05 -0.02 -0.00 -0.04 -0.01 -0.00 2 6 -0.01 -0.06 -0.00 0.00 0.00 0.00 -0.01 -0.06 -0.00 3 6 -0.03 0.03 0.00 -0.05 0.03 -0.00 0.04 -0.02 0.00 4 6 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 0.00 5 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.00 7 1 0.09 -0.07 0.00 -0.17 0.12 -0.00 -0.23 0.17 -0.00 8 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 8 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 0.00 -0.00 0.00 11 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.09 -0.04 0.00 -0.15 -0.06 0.00 0.18 0.07 -0.00 13 1 0.39 -0.29 -0.00 0.55 -0.40 0.00 -0.39 0.28 -0.00 14 1 0.08 0.72 0.00 -0.01 -0.01 -0.00 0.07 0.66 0.00 15 1 -0.42 -0.19 -0.00 0.62 0.27 -0.00 0.41 0.18 0.00 37 38 39 A' A' A' Frequencies -- 3199.9245 3207.0128 3762.5754 Red. masses -- 1.0935 1.0931 1.0644 Frc consts -- 6.5970 6.6239 8.8781 IR Inten -- 4.0848 2.2141 98.7751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 2 6 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.00 4 6 -0.01 -0.00 0.00 -0.08 -0.03 0.00 -0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.06 0.05 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 7 1 0.74 -0.56 0.00 -0.06 0.04 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 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 0.00 10 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 1.00 0.00 11 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 0.10 0.04 -0.00 0.87 0.39 -0.00 0.00 0.00 0.00 13 1 -0.02 0.02 0.00 0.21 -0.16 0.00 -0.00 0.00 -0.00 14 1 0.01 0.11 -0.00 -0.01 -0.07 0.00 0.00 0.00 0.00 15 1 0.31 0.14 -0.00 -0.05 -0.02 -0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 122.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 463.422487 1470.290654 1933.713141 X 0.127604 0.991825 0.000000 Y 0.991825 -0.127604 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) 0.18690 0.05891 0.04479 Rotational constants (GHZ): 3.89438 1.22747 0.93330 Zero-point vibrational energy 302295.4 (Joules/Mol) 72.25033 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.99 227.21 311.83 551.67 595.53 (Kelvin) 624.46 714.83 835.16 912.08 920.76 1009.03 1045.45 1116.29 1182.90 1241.58 1380.92 1430.08 1450.71 1469.29 1505.64 1567.13 1602.34 1706.01 1713.40 1743.07 1921.77 1949.43 1969.26 2138.16 2199.74 2332.19 2361.45 2556.65 4553.51 4570.61 4583.77 4603.98 4614.18 5413.51 Zero-point correction= 0.115138 (Hartree/Particle) Thermal correction to Energy= 0.122283 Thermal correction to Enthalpy= 0.123227 Thermal correction to Gibbs Free Energy= 0.083028 Sum of electronic and zero-point Energies= -420.843777 Sum of electronic and thermal Energies= -420.836632 Sum of electronic and thermal Enthalpies= -420.835688 Sum of electronic and thermal Free Energies= -420.875887 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.734 27.370 84.607 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.312 Rotational 0.889 2.981 28.668 Vibrational 74.956 21.408 15.627 Vibration 1 0.597 1.972 4.375 Vibration 2 0.621 1.894 2.575 Vibration 3 0.646 1.816 1.986 Vibration 4 0.753 1.506 1.026 Vibration 5 0.778 1.440 0.913 Vibration 6 0.795 1.396 0.846 Vibration 7 0.852 1.257 0.666 Vibration 8 0.937 1.074 0.484 Q Log10(Q) Ln(Q) Total Bot 0.645394D-38 -38.190175 -87.936128 Total V=0 0.588419D+15 14.769687 34.008461 Vib (Bot) 0.296417D-51 -51.528097 -118.647828 Vib (Bot) 1 0.330075D+01 0.518613 1.194151 Vib (Bot) 2 0.128099D+01 0.107544 0.247630 Vib (Bot) 3 0.913909D+00 -0.039097 -0.090025 Vib (Bot) 4 0.470414D+00 -0.327520 -0.754142 Vib (Bot) 5 0.426183D+00 -0.370404 -0.852886 Vib (Bot) 6 0.400191D+00 -0.397733 -0.915814 Vib (Bot) 7 0.331734D+00 -0.479210 -1.103421 Vib (Bot) 8 0.262392D+00 -0.581049 -1.337916 Vib (V=0) 0.270250D+02 1.431765 3.296761 Vib (V=0) 1 0.383841D+01 0.584151 1.345058 Vib (V=0) 2 0.187511D+01 0.273027 0.628667 Vib (V=0) 3 0.154174D+01 0.188012 0.432914 Vib (V=0) 4 0.118651D+01 0.074270 0.171012 Vib (V=0) 5 0.115699D+01 0.063329 0.145819 Vib (V=0) 6 0.114043D+01 0.057069 0.131407 Vib (V=0) 7 0.110004D+01 0.041408 0.095346 Vib (V=0) 8 0.106467D+01 0.027214 0.062663 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.529895D+08 7.724190 17.785605 Rotational 0.410896D+06 5.613732 12.926095 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065303 -0.000000000 -0.000023834 2 6 0.000056244 -0.000000000 0.000019532 3 6 -0.000056462 0.000000000 -0.000019341 4 6 0.000009922 -0.000000000 -0.000043334 5 6 0.000024902 -0.000000000 0.000036911 6 6 -0.000108273 0.000000000 0.000024330 7 1 0.000025044 -0.000000000 0.000005953 8 6 -0.000026424 0.000000000 0.000020510 9 8 0.000004704 -0.000000000 0.000009802 10 1 0.000007612 -0.000000000 -0.000007694 11 8 0.000007442 -0.000000000 -0.000025337 12 1 -0.000014642 0.000000000 0.000001125 13 1 0.000000699 -0.000000000 -0.000003350 14 1 0.000003948 -0.000000000 -0.000000687 15 1 -0.000000019 0.000000000 0.000005413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108273 RMS 0.000026331 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071071 RMS 0.000014440 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 --- 0.00374 0.01605 0.01695 0.01748 0.01844 Eigenvalues --- 0.02116 0.02355 0.02503 0.02723 0.02835 Eigenvalues --- 0.02858 0.06848 0.10898 0.11329 0.11732 Eigenvalues --- 0.12421 0.12665 0.15172 0.18636 0.19536 Eigenvalues --- 0.19728 0.20541 0.23930 0.25668 0.28373 Eigenvalues --- 0.34913 0.35510 0.35659 0.35782 0.36236 Eigenvalues --- 0.36904 0.39043 0.41265 0.42756 0.45769 Eigenvalues --- 0.46105 0.50625 0.51478 0.84482 Angle between quadratic step and forces= 33.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007633 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.37D-14 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63209 -0.00001 0.00000 0.00004 0.00004 2.63213 R2 2.62202 -0.00007 0.00000 -0.00022 -0.00022 2.62180 R3 2.04698 -0.00000 0.00000 -0.00000 -0.00000 2.04697 R4 2.63037 -0.00006 0.00000 -0.00019 -0.00019 2.63018 R5 2.04786 -0.00000 0.00000 -0.00001 -0.00001 2.04785 R6 2.62499 -0.00000 0.00000 0.00006 0.00006 2.62505 R7 2.04704 -0.00000 0.00000 -0.00001 -0.00001 2.04703 R8 2.64053 -0.00004 0.00000 -0.00014 -0.00014 2.64040 R9 2.04348 -0.00001 0.00000 -0.00003 -0.00003 2.04345 R10 2.63981 0.00001 0.00000 0.00011 0.00011 2.63992 R11 2.80604 -0.00000 0.00000 -0.00004 -0.00004 2.80600 R12 2.04512 -0.00001 0.00000 -0.00001 -0.00001 2.04511 R13 2.56582 0.00001 0.00000 0.00003 0.00003 2.56585 R14 2.28311 0.00003 0.00000 0.00003 0.00003 2.28315 R15 1.83195 0.00001 0.00000 0.00002 0.00002 1.83197 A1 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A2 2.09613 -0.00001 0.00000 -0.00007 -0.00007 2.09606 A3 2.09289 0.00000 0.00000 0.00007 0.00007 2.09296 A4 2.09662 0.00001 0.00000 0.00004 0.00004 2.09666 A5 2.09350 -0.00000 0.00000 -0.00004 -0.00004 2.09347 A6 2.09306 -0.00001 0.00000 0.00000 0.00000 2.09306 A7 2.09598 -0.00000 0.00000 -0.00002 -0.00002 2.09597 A8 2.09572 0.00000 0.00000 0.00004 0.00004 2.09576 A9 2.09148 0.00000 0.00000 -0.00002 -0.00002 2.09146 A10 2.09235 -0.00000 0.00000 -0.00000 -0.00000 2.09235 A11 2.10186 -0.00001 0.00000 -0.00009 -0.00009 2.10178 A12 2.08897 0.00001 0.00000 0.00009 0.00009 2.08906 A13 2.09200 -0.00001 0.00000 -0.00001 -0.00001 2.09199 A14 2.13090 0.00001 0.00000 0.00005 0.00005 2.13095 A15 2.06029 -0.00000 0.00000 -0.00004 -0.00004 2.06025 A16 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A17 2.11509 0.00003 0.00000 0.00025 0.00025 2.11534 A18 2.07284 -0.00003 0.00000 -0.00025 -0.00025 2.07259 A19 1.97646 0.00001 0.00000 0.00002 0.00002 1.97648 A20 2.18143 0.00000 0.00000 0.00002 0.00002 2.18145 A21 2.12530 -0.00001 0.00000 -0.00004 -0.00004 2.12526 A22 1.85391 -0.00000 0.00000 -0.00003 -0.00003 1.85388 D1 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000414 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-2.641629D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3928 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3875 -DE/DX = -0.0001 ! ! R3 R(1,15) 1.0832 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3919 -DE/DX = -0.0001 ! ! R5 R(2,14) 1.0837 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3891 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0832 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3973 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0814 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3969 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4849 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0822 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3578 -DE/DX = 0.0 ! ! R14 R(8,11) 1.2082 -DE/DX = 0.0 ! ! R15 R(9,10) 0.9694 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9868 -DE/DX = 0.0 ! ! A2 A(2,1,15) 120.0994 -DE/DX = 0.0 ! ! A3 A(6,1,15) 119.9138 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1274 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.949 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.9236 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.091 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.0759 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.8331 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.8829 -DE/DX = 0.0 ! ! A11 A(3,4,12) 120.428 -DE/DX = 0.0 ! ! A12 A(5,4,12) 119.6892 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.8628 -DE/DX = 0.0 ! ! A14 A(4,5,8) 122.0914 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.0458 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.049 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.1857 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.7652 -DE/DX = 0.0 ! ! A19 A(5,8,9) 113.2427 -DE/DX = 0.0 ! ! A20 A(5,8,11) 124.9866 -DE/DX = 0.0 ! ! A21 A(9,8,11) 121.7707 -DE/DX = 0.0 ! ! A22 A(8,9,10) 106.221 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 180.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(14,2,3,13) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 180.0 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(12,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,11) 180.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,11) 0.0 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D30 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 0.839684D+00 0.213426D+01 0.711914D+01 x -0.295907D+00 -0.752121D+00 -0.250881D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.785817D+00 0.199735D+01 0.666243D+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 0.879537D+02 0.130334D+02 0.145016D+02 aniso 0.601676D+02 0.891592D+01 0.992030D+01 xx 0.112185D+03 0.166240D+02 0.184967D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.502110D+02 0.744050D+01 0.827867D+01 zx -0.104692D+02 -0.155138D+01 -0.172614D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.101465D+03 0.150356D+02 0.167294D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.15054929 0.00000000 -0.05960426 6 1.06046296 0.00000000 2.41020383 6 3.65164067 0.00000000 2.86257220 6 5.33874107 -0.00000000 0.85153347 6 4.43029452 0.00000000 -1.62780635 6 1.82852853 0.00000000 -2.07438680 1 1.16183836 0.00000000 -4.00778792 6 6.14956894 -0.00000000 -3.84544863 8 8.63317905 -0.00000000 -3.20116706 1 9.57021892 -0.00000000 -4.77533196 8 5.47336903 -0.00000000 -6.02612910 1 7.35380273 -0.00000000 1.19112562 1 4.35757333 0.00000000 4.78403723 1 -0.25111721 0.00000000 3.98293334 1 -1.86609905 0.00000000 -0.41065489 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.839684D+00 0.213426D+01 0.711914D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.839684D+00 0.213426D+01 0.711914D+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 0.879537D+02 0.130334D+02 0.145016D+02 aniso 0.601676D+02 0.891592D+01 0.992030D+01 xx 0.103948D+03 0.154035D+02 0.171387D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.502110D+02 0.744050D+01 0.827867D+01 zx -0.114041D+02 -0.168991D+01 -0.188028D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.109702D+03 0.162562D+02 0.180874D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H6O2\BESSELMAN\09-Mar -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C7H6O2 benzoic acid\\0,1\C,0.0856716873,0.,-0.0014427924 \C,0.0757087476,0.,1.3913633272\C,1.2745772172,0.,2.0986020833\C,2.485 1052892,0.,1.4172930585\C,2.4975723042,0.,0.0200401351\C,1.2923808493, 0.,-0.6863068087\H,1.3227640709,0.,-1.768111109\C,3.7625621057,0.,-0.7 575851407\O,4.872371227,0.,0.0246350926\H,5.629977267,0.,-0.5801951982 \O,3.834349405,0.,-1.9636228979\H,3.4196949884,0.,1.9612454081\H,1.265 8539226,0.,3.1818133636\H,-0.8671130534,0.,1.9256370893\H,-0.847566966 9,0.,-0.5513656109\\Version=ES64L-G16RevC.01\State=1-A'\HF=-420.958915 1\RMSD=2.536e-09\RMSF=2.633e-05\ZeroPoint=0.1151382\Thermal=0.1222831\ ETot=-420.836632\HTot=-420.8356878\GTot=-420.8758872\Dipole=-0.2959073 ,0.,0.7858166\DipoleDeriv=0.0578985,0.,0.1664976,0.,-0.1320989,0.,0.12 18403,0.,-0.1343123,0.1029853,0.,-0.020466,0.,-0.108079,0.,-0.0123744, 0.,0.0726151,-0.2273474,0.,-0.0174663,0.,-0.1349594,0.,0.0050896,0.,0. 1297544,0.0943652,0.,0.0588646,0.,-0.0843699,0.,-0.1523129,0.,0.015379 7,-0.4787119,0.,0.2375936,0.,-0.0395188,0.,0.2366574,0.,-0.1822514,0.0 627152,0.,-0.1561527,0.,-0.0810799,0.,0.0684716,0.,0.0280436,0.105862, 0.,-0.0004763,0.,0.129606,0.,-0.0167593,0.,-0.0002749,2.0427044,0.,-0. 1902873,0.,0.3065374,0.,-0.147141,0.,1.6812176,-1.3183718,0.,-0.323976 3,0.,-0.3554376,0.,-0.3466584,0.,-0.554387,0.376822,0.,0.0117637,0.,0. 3290212,0.,0.061633,0.,0.199168,-0.7948743,0.,0.2758929,0.,-0.3620441, 0.,0.2216519,0.,-1.287007,0.0198815,0.,-0.0546475,0.,0.1309623,0.,-0.0 542424,0.,0.0614106,0.0616137,0.,0.0015957,0.,0.1352489,0.,0.0112431,0 .,-0.0920863,-0.0507558,0.,0.0708173,0.,0.1307165,0.,0.071138,0.,0.034 1344,-0.0547865,0.,-0.059553,0.,0.1354953,0.,-0.0682365,0.,0.0285956\P olar=112.1846272,0.,50.2109599,-10.4692181,0.,101.4653736\Quadrupole=6 .2207448,-3.4093078,-2.811437,0.,0.5237139,0.\PG=CS [SG(C7H6O2)]\NImag =0\\0.72151444,0.,0.13336990,0.03620428,0.,0.67208759,-0.13255714,0.,0 .03324491,0.71653276,0.,-0.06312802,0.,0.,0.13772396,-0.03230358,0.,-0 .32422161,-0.03617666,0.,0.67131490,0.03623724,0.,-0.07581050,-0.27544 916,0.,-0.05213558,0.65284073,0.,0.00767701,0.,0.,-0.06330259,0.,0.,0. 13318179,-0.03076069,0.,-0.02792620,-0.11777711,0.,-0.18303084,-0.0020 5902,0.,0.73914046,-0.01786981,0.,0.02891351,-0.05946185,0.,-0.0246908 2,-0.28255957,0.,0.11827083,0.72993997,0.,-0.00609219,0.,0.,0.00697516 ,0.,0.,-0.06406967,0.,0.,0.14022068,0.03016922,0.,-0.04953075,0.021737 85,0.,0.06572358,0.05299609,0.,-0.18036815,0.03481457,0.,0.66546017,-0 .05785296,0.,0.02415424,-0.01626992,0.,-0.02731863,0.02694208,0.,0.029 60801,-0.12705897,0.,0.02072100,0.64256686,0.,0.00777748,0.,0.,-0.0068 4790,0.,0.,0.00851461,0.,0.,-0.06481483,0.,0.,0.14475880,-0.02078072,0 .,0.05867351,-0.02741892,0.,-0.04842027,0.07494157,0.,-0.02633720,-0.0 3391054,0.,-0.30951213,0.02794195,0.,0.67986492,-0.28691478,0.,0.05437 358,0.03402328,0.,0.07766304,-0.06719036,0.,0.00067769,0.03317385,0.,- 0.07341260,-0.25409042,0.,-0.05684658,0.66038243,0.,-0.06364802,0.,0., 0.00681707,0.,0.,-0.00613563,0.,0.,0.00826431,0.,0.,-0.06640806,0.,0., 0.14121353,0.11887693,0.,-0.18103372,0.03192225,0.,-0.02727341,-0.0012 8426,0.,-0.00018879,-0.03043930,0.,-0.02926269,-0.11144797,0.,-0.17954 103,-0.01819949,0.,0.74143731,0.00445019,0.,0.02798412,-0.00454232,0., 0.00223024,-0.00110363,0.,0.00000039,-0.00505593,0.,-0.00215485,0.0058 7895,0.,-0.02740574,-0.05978606,0.,0.00632981,0.05783343,0.,0.00436128 ,0.,0.,0.00761350,0.,0.,-0.00091485,0.,0.,0.00598058,0.,0.,0.00428799, 0.,0.,-0.03947521,0.,0.,0.02677040,-0.00149123,0.,-0.00879654,0.002418 51,0.,0.00066525,0.00013093,0.,0.00063513,-0.00279180,0.,0.00060826,0. 00029590,0.,-0.01301048,0.00432230,0.,-0.33930837,-0.00591699,0.,0.360 18130,-0.00149459,0.,-0.00615897,-0.00002290,0.,-0.00247686,0.00677084 ,0.,-0.00373539,0.00590645,0.,0.01816920,-0.17151383,0.,0.04177444,-0. 03850396,0.,0.00964833,0.00006615,0.,0.00116204,0.58233005,0.,0.007906 36,0.,0.,-0.00131604,0.,0.,0.00847758,0.,0.,-0.00081353,0.,0.,-0.08013 469,0.,0.,0.00093364,0.,0.,-0.00385623,0.,0.,0.20905072,-0.00907053,0. ,0.00183400,-0.00206433,0.,-0.00374550,-0.00193999,0.,-0.00655927,0.02 945717,0.,-0.01728156,0.02895612,0.,-0.11569488,0.00298950,0.,0.020223 18,-0.00370062,0.,-0.00227897,-0.05405416,0.,0.93440319,-0.00228017,0. ,0.00074081,-0.00094344,0.,-0.00057342,-0.00060461,0.,-0.00015408,-0.0 0405745,0.,-0.00164656,-0.04729501,0.,-0.01749111,-0.00023788,0.,0.007 05771,0.00108602,0.,-0.00020870,-0.21308896,0.,-0.06202363,0.56855888, 0.,-0.00045610,0.,0.,0.00005734,0.,0.,-0.00073657,0.,0.,0.00065432,0., 0.,0.01103723,0.,0.,0.00158078,0.,0.,0.00008695,0.,0.,-0.06314773,0.,0 .,0.03600562,0.00140814,0.,0.00113342,0.00044330,0.,0.00069126,-0.0010 5402,0.,0.00134437,0.00180010,0.,-0.00424492,0.00910726,0.,0.01453509, 0.00224270,0.,-0.00256920,0.00126667,0.,0.00022520,-0.02981641,0.,-0.1 5020516,-0.11591054,0.,0.44904626,-0.00025768,0.,-0.00070535,0.0001768 9,0.,-0.00007384,0.00028295,0.,0.00021508,0.00074304,0.,-0.00078837,-0 .00208218,0.,-0.00561332,-0.00094676,0.,0.00120989,-0.00018549,0.,-0.0 0009871,-0.05043755,0.,0.02610917,-0.30334500,0.,0.19514097,0.34619624 ,0.,-0.00040881,0.,0.,0.00006187,0.,0.,0.00015451,0.,0.,-0.00026412,0. ,0.,0.00420963,0.,0.,0.00062074,0.,0.,0.00018891,0.,0.,0.00415540,0.,0 .,-0.01427793,0.,0.,0.01172945,-0.00029190,0.,-0.00000914,0.00002338,0 .,-0.00019392,0.00024326,0.,0.00016454,0.00003074,0.,-0.00049048,-0.00 351392,0.,-0.00254923,-0.00044420,0.,0.00065097,-0.00004199,0.,0.00000 319,-0.02232314,0.,0.02476351,0.24272105,0.,-0.23255956,-0.21955748,0. ,0.21529144,0.00184689,0.,0.00055797,0.00012802,0.,0.00170710,-0.00134 543,0.,0.00245213,-0.00644684,0.,-0.00241828,0.00395065,0.,0.03929337, -0.00221158,0.,0.00151246,-0.00005375,0.,0.00198177,-0.12118146,0.,0.0 4634391,0.00566262,0.,-0.06744084,0.00973587,0.,0.00299868,0.11062120, 0.,-0.00081748,0.,0.,0.00015715,0.,0.,-0.00181861,0.,0.,0.00294545,0., 0.,0.02031976,0.,0.,0.00048698,0.,0.,-0.00024401,0.,0.,-0.07713791,0., 0.,0.02883192,0.,0.,-0.00581752,0.,0.,0.03261104,0.00178799,0.,-0.0008 0558,-0.00028029,0.,-0.00022411,0.00261484,0.,-0.00092896,0.00469596,0 .,0.00459052,0.02452064,0.,-0.04627678,-0.00894030,0.,-0.00439101,0.00 213633,0.,0.00132075,0.05227832,0.,-0.68494883,-0.05507561,0.,-0.07786 938,0.00374411,0.,-0.00559017,-0.02832594,0.,0.81449842,0.00009231,0., 0.00087030,-0.00290734,0.,0.00359746,-0.01770662,0.,-0.01500019,-0.268 32677,0.,-0.12438265,0.00392344,0.,0.00037287,0.00157975,0.,0.00104565 ,0.00019597,0.,0.00019246,0.00006382,0.,-0.00025708,-0.00242454,0.,0.0 0258365,0.00015227,0.,0.00018011,0.00012556,0.,-0.00036188,0.28510576, 0.,-0.00088409,0.,0.,0.00756721,0.,0.,0.00430454,0.,0.,-0.03844558,0., 0.,0.00320981,0.,0.,0.00623017,0.,0.,0.00056101,0.,0.,-0.00389429,0.,0 .,0.00046341,0.,0.,-0.00028558,0.,0.,0.00061215,0.,0.,0.02589009,0.000 74990,0.,-0.00056633,0.00326462,0.,-0.00103767,0.01503062,0.,0.0125686 1,-0.12205232,0.,-0.13242033,-0.02822805,0.,-0.01087477,0.00162978,0., -0.00581640,-0.00153287,0.,-0.00053645,-0.00371297,0.,-0.00075505,0.00 174248,0.,0.00040510,0.00035536,0.,0.00048991,0.00078097,0.,0.00095849 ,0.13177189,0.,0.13625726,-0.00450297,0.,-0.00230854,0.00490514,0.,-0. 02876795,-0.06011805,0.,0.00198527,0.00405984,0.,0.02922591,-0.0045582 0,0.,0.00207726,-0.00133819,0.,-0.00003731,0.00009661,0.,0.00003621,0. 00109349,0.,0.00106487,-0.00020699,0.,-0.00014542,0.00000631,0.,0.0000 1731,-0.00062788,0.,0.00056822,0.00102466,0.,-0.00052368,0.05910445,0. ,0.00710861,0.,0.,0.00292519,0.,0.,-0.03634059,0.,0.,0.00290389,0.,0., 0.00743724,0.,0.,-0.00086098,0.,0.,-0.00107248,0.,0.,0.00060265,0.,0., -0.00002433,0.,0.,0.00002426,0.,0.,-0.00035032,0.,0.,-0.00408615,0.,0. ,0.02536549,-0.00314810,0.,0.00057385,0.00231877,0.,-0.01177447,0.0020 6123,0.,-0.33519737,-0.00166446,0.,-0.01150685,0.00305406,0.,0.0008516 4,-0.00006737,0.,0.00069708,0.00001426,0.,-0.00006279,-0.00111840,0.,- 0.00018170,0.00036364,0.,0.00007787,-0.00003541,0.,-0.00001512,0.00044 101,0.,-0.00043542,0.00018456,0.,0.00085133,-0.00237112,0.,0.35594213, 0.00379280,0.,-0.00160791,-0.26794177,0.,0.11737712,-0.01867654,0.,0.0 1572831,-0.00316681,0.,-0.00391161,0.00028010,0.,-0.00095148,0.0016887 6,0.,-0.00041067,0.00003888,0.,-0.00020651,-0.00000811,0.,-0.00018475, -0.00009287,0.,0.00011115,0.00004052,0.,0.00002617,-0.00005473,0.,0.00 017595,-0.00086383,0.,0.00080250,0.00100194,0.,-0.00024442,0.28323413, 0.,0.00389435,0.,0.,-0.03825828,0.,0.,0.00388600,0.,0.,0.00740428,0.,0 .,-0.00093216,0.,0.,0.00736702,0.,0.,-0.00013169,0.,0.,-0.00131282,0., 0.,0.00011138,0.,0.,-0.00001651,0.,0.,0.00019498,0.,0.,-0.00009729,0., 0.,-0.00381955,0.,0.,0.02548377,0.02917291,0.,-0.01014581,0.11740692,0 .,-0.12729870,-0.01511514,0.,0.01223446,-0.00331819,0.,-0.00093801,-0. 00096808,0.,-0.00086700,-0.00100317,0.,-0.00583755,0.00132433,0.,-0.00 044148,-0.00015865,0.,-0.00029244,0.00013585,0.,0.00013810,0.00000211, 0.,0.00001021,0.00021426,0.,0.00018039,-0.00074290,0.,0.00039751,0.000 55876,0.,0.00082181,-0.12710058,0.,0.13094130,-0.26420379,0.,-0.120452 48,0.00432975,0.,0.00194239,0.00168014,0.,0.00054878,0.00018086,0.,0.0 0088108,-0.00282059,0.,0.00401695,-0.01962808,0.,-0.01578404,0.0010809 9,0.,0.00017381,0.00002059,0.,-0.00162565,-0.00073059,0.,0.00026329,-0 .00007943,0.,-0.00006807,-0.00014913,0.,0.00046167,-0.00003445,0.,-0.0 0007823,0.00005985,0.,0.00021175,0.00072753,0.,-0.00040845,0.27956636, 0.,-0.03666030,0.,0.,0.00295436,0.,0.,0.00712249,0.,0.,-0.00084875,0., 0.,0.00758508,0.,0.,0.00301368,0.,0.,-0.00415615,0.,0.,0.00048689,0.,0 .,-0.00018628,0.,0.,-0.00007429,0.,0.,0.00002640,0.,0.,-0.00114541,0., 0.,0.00018706,0.,0.,-0.00377348,0.,0.,0.02546870,-0.12052264,0.,-0.131 26669,-0.02906321,0.,-0.01117448,0.00137997,0.,-0.00555078,0.00088456, 0.,-0.00082666,0.00311747,0.,-0.00084141,0.01501511,0.,0.01221362,-0.0 0053310,0.,0.00079599,0.00052260,0.,0.00071946,0.00032210,0.,-0.000148 45,0.00009577,0.,0.00003386,-0.00009856,0.,-0.00007833,-0.00005423,0., 0.00007879,-0.00137980,0.,-0.00064200,0.00039675,0.,0.00109719,0.12991 720,0.,0.13558988\\-0.00006530,0.,0.00002383,-0.00005624,0.,-0.0000195 3,0.00005646,0.,0.00001934,-0.00000992,0.,0.00004333,-0.00002490,0.,-0 .00003691,0.00010827,0.,-0.00002433,-0.00002504,0.,-0.00000595,0.00002 642,0.,-0.00002051,-0.00000470,0.,-0.00000980,-0.00000761,0.,0.0000076 9,-0.00000744,0.,0.00002534,0.00001464,0.,-0.00000113,-0.00000070,0.,0 .00000335,-0.00000395,0.,0.00000069,0.00000002,0.,-0.00000541\\\@ The archive entry for this job was punched. A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 18 minutes 14.9 seconds. Elapsed time: 0 days 0 hours 18 minutes 19.5 seconds. File lengths (MBytes): RWF= 114 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 9 10:08:33 2024.