Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262238/Gau-224302.inp" -scrdir="/scratch/webmo-1704971/262238/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 224304. 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 23-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- C7H5O4N p-nitrobenzoic 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 N 2 B13 1 A12 6 D11 0 O 14 B14 2 A13 1 D12 0 O 14 B15 2 A14 1 D13 0 H 1 B16 2 A15 3 D14 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 1.52 B14 1.258 B15 1.48 B16 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 0. D9 180. D10 180. D11 180. D12 0. D13 180. D14 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(1,17) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,14) 1.52 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 ! ! R16 R(14,15) 1.258 estimate D2E/DX2 ! ! R17 R(14,16) 1.48 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,17) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,17) 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 ! ! A23 A(2,14,15) 120.0 estimate D2E/DX2 ! ! A24 A(2,14,16) 120.0 estimate D2E/DX2 ! ! A25 A(15,14,16) 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(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(17,1,2,14) 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(17,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(17,1,6,7) 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(1,2,14,15) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,14,16) 180.0 estimate D2E/DX2 ! ! D15 D(3,2,14,15) 180.0 estimate D2E/DX2 ! ! D16 D(3,2,14,16) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,4,12) 180.0 estimate D2E/DX2 ! ! D19 D(13,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(13,3,4,12) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D23 D(12,4,5,6) 180.0 estimate D2E/DX2 ! ! D24 D(12,4,5,8) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D29 D(4,5,8,9) 0.0 estimate D2E/DX2 ! ! D30 D(4,5,8,11) 180.0 estimate D2E/DX2 ! ! D31 D(6,5,8,9) 180.0 estimate D2E/DX2 ! ! D32 D(6,5,8,11) 0.0 estimate D2E/DX2 ! ! D33 D(5,8,9,10) 180.0 estimate D2E/DX2 ! ! D34 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= 86 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 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 7 0 -1.316359 0.000000 2.184500 15 8 0 -2.405819 0.000000 1.555500 16 8 0 -1.316359 0.000000 3.664500 17 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 N 2.550459 1.520000 2.550459 3.859238 4.369000 15 O 2.864881 2.409382 3.685594 4.874885 5.115362 16 O 3.893759 2.598153 2.972639 4.397013 5.267322 17 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 N 3.859238 4.732519 5.909000 6.784525 7.817684 15 O 4.288175 4.951792 6.628150 7.669411 8.673360 16 O 5.065422 6.032240 6.771411 7.399020 8.449018 17 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 N 6.638967 4.732519 2.754786 0.000000 15 O 7.175515 5.831806 4.004851 1.258000 0.000000 16 O 7.667177 5.022304 2.587312 1.480000 2.373774 17 H 4.976402 5.029000 4.355242 2.754786 2.559123 16 17 16 O 0.000000 17 H 4.225940 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 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 -1.284769 -0.740250 0.000000 2 6 0 -0.051116 -1.452500 0.000000 3 6 0 1.182538 -0.740250 0.000000 4 6 0 1.182538 0.684250 0.000000 5 6 0 -0.051116 1.396500 0.000000 6 6 0 -1.284769 0.684250 0.000000 7 1 0 -2.228737 1.229250 0.000000 8 6 0 -0.051116 2.936500 0.000000 9 8 0 1.247922 3.686500 0.000000 10 1 0 1.247922 4.736500 0.000000 11 8 0 -1.155298 3.574000 0.000000 12 1 0 2.126505 1.229250 0.000000 13 1 0 2.126505 -1.285250 0.000000 14 7 0 -0.051116 -2.972500 0.000000 15 8 0 -1.140576 -3.601500 0.000000 16 8 0 1.230602 -3.712500 0.000000 17 1 0 -2.228737 -1.285250 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7282019 0.4287164 0.3704958 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 277 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 253 symmetry adapted basis functions of A' symmetry. There are 101 symmetry adapted basis functions of A" symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 621.0770067871 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 354 RedAO= T EigKep= 1.91D-06 NBF= 253 101 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 253 101 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. EnCoef did 3 forward-backward iterations EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -625.431573693 A.U. after 18 cycles NFock= 18 Conv=0.37D-08 -V/T= 2.0066 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21146 -19.19546 -19.17009 -19.15667 -14.56724 Alpha occ. eigenvalues -- -10.36496 -10.29246 -10.26326 -10.24638 -10.24353 Alpha occ. eigenvalues -- -10.24286 -10.24076 -1.18627 -1.07866 -1.01429 Alpha occ. eigenvalues -- -0.97607 -0.91175 -0.83824 -0.79926 -0.75056 Alpha occ. eigenvalues -- -0.67119 -0.65858 -0.61682 -0.57673 -0.55108 Alpha occ. eigenvalues -- -0.52781 -0.51273 -0.50314 -0.49828 -0.48656 Alpha occ. eigenvalues -- -0.47375 -0.45383 -0.44477 -0.41544 -0.40844 Alpha occ. eigenvalues -- -0.39943 -0.34714 -0.33822 -0.32127 -0.31346 Alpha occ. eigenvalues -- -0.31038 -0.30392 -0.30067 Alpha virt. eigenvalues -- -0.15630 -0.09325 -0.07095 -0.03283 -0.01130 Alpha virt. eigenvalues -- -0.01066 0.00972 0.01365 0.02566 0.03510 Alpha virt. eigenvalues -- 0.03653 0.04993 0.06421 0.06552 0.07073 Alpha virt. eigenvalues -- 0.07337 0.07634 0.09413 0.09598 0.10594 Alpha virt. eigenvalues -- 0.11468 0.11689 0.12226 0.12580 0.13197 Alpha virt. eigenvalues -- 0.13455 0.13949 0.15276 0.15523 0.15889 Alpha virt. eigenvalues -- 0.17175 0.17201 0.17556 0.18107 0.19168 Alpha virt. eigenvalues -- 0.19737 0.19765 0.20079 0.20983 0.21146 Alpha virt. eigenvalues -- 0.21703 0.22246 0.22489 0.22646 0.23935 Alpha virt. eigenvalues -- 0.24579 0.25329 0.25685 0.26213 0.27488 Alpha virt. eigenvalues -- 0.27759 0.27789 0.28990 0.29060 0.29871 Alpha virt. eigenvalues -- 0.30865 0.31154 0.31719 0.33343 0.34607 Alpha virt. eigenvalues -- 0.37727 0.38589 0.39738 0.40276 0.41051 Alpha virt. eigenvalues -- 0.42212 0.43067 0.44864 0.44954 0.46657 Alpha virt. eigenvalues -- 0.47901 0.49586 0.49916 0.50186 0.51901 Alpha virt. eigenvalues -- 0.53148 0.53636 0.55412 0.55556 0.55846 Alpha virt. eigenvalues -- 0.57098 0.57206 0.58380 0.60193 0.60831 Alpha virt. eigenvalues -- 0.61240 0.62649 0.63915 0.64597 0.65256 Alpha virt. eigenvalues -- 0.66367 0.68428 0.70327 0.70825 0.70960 Alpha virt. eigenvalues -- 0.73277 0.74413 0.75994 0.77587 0.77588 Alpha virt. eigenvalues -- 0.78479 0.81638 0.81984 0.82062 0.82968 Alpha virt. eigenvalues -- 0.84909 0.85864 0.87986 0.90110 0.93869 Alpha virt. eigenvalues -- 0.95820 0.96677 0.98173 0.99369 1.01290 Alpha virt. eigenvalues -- 1.02847 1.02949 1.04641 1.06256 1.08273 Alpha virt. eigenvalues -- 1.08605 1.10253 1.10816 1.11444 1.11912 Alpha virt. eigenvalues -- 1.12355 1.12952 1.15426 1.17047 1.17499 Alpha virt. eigenvalues -- 1.18339 1.18465 1.20262 1.21615 1.23008 Alpha virt. eigenvalues -- 1.23662 1.25975 1.26485 1.27099 1.28000 Alpha virt. eigenvalues -- 1.28885 1.29950 1.31874 1.32885 1.34545 Alpha virt. eigenvalues -- 1.39074 1.40844 1.42899 1.44892 1.47479 Alpha virt. eigenvalues -- 1.49077 1.50406 1.51465 1.53712 1.55211 Alpha virt. eigenvalues -- 1.57844 1.58656 1.60440 1.62817 1.63899 Alpha virt. eigenvalues -- 1.65690 1.66901 1.70206 1.71391 1.72228 Alpha virt. eigenvalues -- 1.72698 1.73819 1.74858 1.75875 1.78998 Alpha virt. eigenvalues -- 1.81668 1.84350 1.85073 1.88330 1.92756 Alpha virt. eigenvalues -- 1.93091 1.94902 1.96977 2.06517 2.08850 Alpha virt. eigenvalues -- 2.09955 2.14116 2.20961 2.24947 2.26054 Alpha virt. eigenvalues -- 2.29533 2.40096 2.41109 2.45046 2.46763 Alpha virt. eigenvalues -- 2.50690 2.55444 2.56336 2.56846 2.58599 Alpha virt. eigenvalues -- 2.60770 2.62300 2.69474 2.70045 2.71889 Alpha virt. eigenvalues -- 2.72652 2.76320 2.78124 2.79728 2.81392 Alpha virt. eigenvalues -- 2.84050 2.84739 2.94093 2.96592 3.01223 Alpha virt. eigenvalues -- 3.02045 3.04808 3.06973 3.09867 3.12087 Alpha virt. eigenvalues -- 3.15249 3.25028 3.25215 3.26267 3.28066 Alpha virt. eigenvalues -- 3.32850 3.33615 3.34163 3.34307 3.37746 Alpha virt. eigenvalues -- 3.38924 3.41424 3.44278 3.45144 3.49358 Alpha virt. eigenvalues -- 3.49843 3.50918 3.51197 3.54025 3.54235 Alpha virt. eigenvalues -- 3.55633 3.56784 3.60684 3.61649 3.67231 Alpha virt. eigenvalues -- 3.68457 3.70758 3.72934 3.75576 3.77141 Alpha virt. eigenvalues -- 3.79846 3.86523 3.88587 3.90659 3.93383 Alpha virt. eigenvalues -- 3.98719 4.01513 4.06765 4.08521 4.21460 Alpha virt. eigenvalues -- 4.28151 4.42408 4.49285 4.53975 4.67867 Alpha virt. eigenvalues -- 4.68777 4.78847 4.83371 4.93293 4.94485 Alpha virt. eigenvalues -- 4.95371 4.98216 5.00968 5.02352 5.06129 Alpha virt. eigenvalues -- 5.11475 5.16409 5.26994 5.28488 5.36704 Alpha virt. eigenvalues -- 5.57448 5.75857 5.87716 6.03707 6.67651 Alpha virt. eigenvalues -- 6.70296 6.71980 6.75880 6.77194 6.78171 Alpha virt. eigenvalues -- 6.82137 6.86060 6.89385 6.89479 6.91741 Alpha virt. eigenvalues -- 6.92866 6.99610 7.10689 7.13095 7.21622 Alpha virt. eigenvalues -- 7.23646 7.30357 7.31362 7.32325 23.62141 Alpha virt. eigenvalues -- 23.76788 23.89400 23.90522 23.98993 24.02080 Alpha virt. eigenvalues -- 24.05270 35.41245 49.87491 49.88932 49.93252 Alpha virt. eigenvalues -- 49.95493 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.215069 -0.329279 -1.299869 -1.816347 0.020882 -1.431912 2 C -0.329279 10.276142 0.460644 -1.409399 -1.441647 -0.843169 3 C -1.299869 0.460644 10.816931 -3.340497 0.128996 -0.900172 4 C -1.816347 -1.409399 -3.340497 15.082828 -0.217437 -2.462647 5 C 0.020882 -1.441647 0.128996 -0.217437 8.215041 -0.353239 6 C -1.431912 -0.843169 -0.900172 -2.462647 -0.353239 12.046186 7 H -0.058187 0.032872 -0.003474 0.004269 -0.079444 0.447057 8 C -0.031505 -0.379173 -0.208767 0.247047 -0.988673 0.069105 9 O -0.010746 0.006229 0.003022 -0.210158 0.217544 0.104995 10 H 0.005555 -0.002466 -0.010738 0.014807 -0.068981 -0.010464 11 O 0.090062 0.006945 0.016041 0.010804 -0.039810 -0.106917 12 H 0.004293 0.031306 -0.038966 0.449622 -0.085579 -0.011640 13 H 0.011938 -0.066117 0.468274 -0.079298 0.022726 -0.010420 14 N 0.132941 0.064569 -0.271430 0.014268 -0.045422 0.047053 15 O 0.169707 -0.391806 0.045065 0.031968 0.047166 0.083410 16 O 0.013368 -0.422126 0.175933 0.127240 0.040945 0.020106 17 H 0.474075 -0.085337 0.006155 -0.001176 0.039341 -0.085926 7 8 9 10 11 12 1 C -0.058187 -0.031505 -0.010746 0.005555 0.090062 0.004293 2 C 0.032872 -0.379173 0.006229 -0.002466 0.006945 0.031306 3 C -0.003474 -0.208767 0.003022 -0.010738 0.016041 -0.038966 4 C 0.004269 0.247047 -0.210158 0.014807 0.010804 0.449622 5 C -0.079444 -0.988673 0.217544 -0.068981 -0.039810 -0.085579 6 C 0.447057 0.069105 0.104995 -0.010464 -0.106917 -0.011640 7 H 0.503456 -0.000660 0.000423 -0.000008 0.007372 -0.000232 8 C -0.000660 6.143499 0.141072 0.069790 0.378379 -0.007475 9 O 0.000423 0.141072 8.036492 0.238147 -0.062075 0.008713 10 H -0.000008 0.069790 0.238147 0.441289 0.003082 -0.000504 11 O 0.007372 0.378379 -0.062075 0.003082 8.143481 -0.000012 12 H -0.000232 -0.007475 0.008713 -0.000504 -0.000012 0.508712 13 H 0.000050 0.002515 0.000043 -0.000000 0.000008 -0.003537 14 N -0.000342 -0.000979 0.000013 0.000006 -0.000016 -0.000370 15 O 0.000107 0.006369 0.000009 0.000000 0.000004 0.000003 16 O -0.000004 0.005514 0.000000 0.000000 0.000004 0.000032 17 H -0.003623 0.004443 0.000025 -0.000000 -0.000031 0.000045 13 14 15 16 17 1 C 0.011938 0.132941 0.169707 0.013368 0.474075 2 C -0.066117 0.064569 -0.391806 -0.422126 -0.085337 3 C 0.468274 -0.271430 0.045065 0.175933 0.006155 4 C -0.079298 0.014268 0.031968 0.127240 -0.001176 5 C 0.022726 -0.045422 0.047166 0.040945 0.039341 6 C -0.010420 0.047053 0.083410 0.020106 -0.085926 7 H 0.000050 -0.000342 0.000107 -0.000004 -0.003623 8 C 0.002515 -0.000979 0.006369 0.005514 0.004443 9 O 0.000043 0.000013 0.000009 0.000000 0.000025 10 H -0.000000 0.000006 0.000000 0.000000 -0.000000 11 O 0.000008 -0.000016 0.000004 0.000004 -0.000031 12 H -0.003537 -0.000370 0.000003 0.000032 0.000045 13 H 0.492917 -0.005830 0.000326 0.005830 -0.000179 14 N -0.005830 6.523316 0.340782 0.394051 -0.012814 15 O 0.000326 0.340782 7.734990 -0.055118 0.008756 16 O 0.005830 0.394051 -0.055118 7.872086 0.000363 17 H -0.000179 -0.012814 0.008756 0.000363 0.506649 Mulliken charges: 1 1 C -0.160044 2 C 0.491810 3 C -0.047147 4 C -0.445896 5 C 0.587589 6 C -0.601406 7 H 0.150366 8 C 0.549498 9 O -0.473748 10 H 0.320484 11 O -0.447319 12 H 0.145588 13 H 0.160752 14 N -0.179800 15 O -0.021739 16 O -0.178226 17 H 0.149236 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010808 2 C 0.491810 3 C 0.113605 4 C -0.300307 5 C 0.587589 6 C -0.451040 8 C 0.549498 9 O -0.153264 11 O -0.447319 14 N -0.179800 15 O -0.021739 16 O -0.178226 Electronic spatial extent (au): = 2687.9875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4767 Y= 4.0992 Z= 0.0000 Tot= 4.1268 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1057 YY= -85.3148 ZZ= -69.6459 XY= 10.9840 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5831 YY= -11.6260 ZZ= 4.0429 XY= 10.9840 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3404 YYY= 138.5041 ZZZ= 0.0000 XYY= 30.0983 XXY= 0.8115 XXZ= 0.0000 XZZ= -0.8578 YZZ= -2.9546 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -489.2121 YYYY= -2737.8817 ZZZZ= -71.5179 XXXY= 3.5257 XXXZ= 0.0000 YYYX= 252.1749 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -587.8891 XXZZ= -106.7635 YYZZ= -461.7310 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.8278 N-N= 6.210770067871D+02 E-N=-2.705084558308D+03 KE= 6.213124565195D+02 Symmetry A' KE= 5.977575561367D+02 Symmetry A" KE= 2.355490038285D+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 0.013871650 -0.000000000 0.006768720 2 6 0.008627670 -0.000000000 0.003772216 3 6 0.000199005 -0.000000000 -0.013250430 4 6 -0.024975673 -0.000000000 -0.007420791 5 6 0.017193676 -0.000000000 0.017003080 6 6 -0.004301841 -0.000000000 0.020564951 7 1 0.000824846 -0.000000000 0.006491987 8 6 0.042385299 -0.000000000 -0.087591386 9 8 -0.023718189 -0.000000000 -0.025948094 10 1 -0.066496324 -0.000000000 0.012098349 11 8 0.002298124 -0.000000000 0.100841603 12 1 -0.005561519 -0.000000000 -0.003210820 13 1 -0.002546242 -0.000000000 -0.006158234 14 7 -0.041293995 -0.000000000 0.073620132 15 8 0.066711110 -0.000000000 0.030213464 16 8 0.011763591 -0.000000000 -0.131495877 17 1 0.005018812 -0.000000000 0.003701130 ------------------------------------------------------------------- Cartesian Forces: Max 0.131495877 RMS 0.033647490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.131495865 RMS 0.027778907 Search for a local minimum. Step number 1 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00281 0.00369 Eigenvalues --- 0.01254 0.01336 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22978 0.24000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28519 0.30367 Eigenvalues --- 0.32377 0.34570 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.38396 0.38761 0.39877 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.74643 0.80350 RFO step: Lambda=-1.15139922D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.07256162 RMS(Int)= 0.00080456 Iteration 2 RMS(Cart)= 0.00085646 RMS(Int)= 0.00001320 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00001315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001315 ClnCor: largest displacement from symmetrization is 3.15D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.03010 0.00000 -0.03426 -0.03424 2.65768 R2 2.69191 -0.03600 0.00000 -0.04085 -0.04085 2.65107 R3 2.05980 -0.00620 0.00000 -0.00808 -0.00808 2.05172 R4 2.69191 -0.03295 0.00000 -0.03745 -0.03742 2.65449 R5 2.87238 -0.04603 0.00000 -0.06640 -0.06640 2.80598 R6 2.69191 -0.03441 0.00000 -0.03895 -0.03896 2.65296 R7 2.05980 -0.00616 0.00000 -0.00803 -0.00803 2.05177 R8 2.69191 -0.02383 0.00000 -0.02686 -0.02688 2.66503 R9 2.05980 -0.00642 0.00000 -0.00837 -0.00837 2.05143 R10 2.69191 -0.02689 0.00000 -0.03037 -0.03039 2.66152 R11 2.91018 -0.03913 0.00000 -0.05905 -0.05905 2.85113 R12 2.05980 -0.00649 0.00000 -0.00847 -0.00847 2.05134 R13 2.83459 -0.08505 0.00000 -0.11707 -0.11707 2.71752 R14 2.40940 -0.10084 0.00000 -0.07071 -0.07071 2.33869 R15 1.98421 -0.06364 0.00000 -0.07481 -0.07481 1.90940 R16 2.37728 -0.07288 0.00000 -0.04793 -0.04793 2.32935 R17 2.79679 -0.13150 0.00000 -0.17238 -0.17238 2.62441 A1 2.09440 -0.00653 0.00000 -0.01158 -0.01155 2.08284 A2 2.09440 0.00255 0.00000 0.00421 0.00420 2.09860 A3 2.09440 0.00398 0.00000 0.00736 0.00735 2.10174 A4 2.09440 0.01445 0.00000 0.02399 0.02403 2.11843 A5 2.09440 -0.00702 0.00000 -0.01167 -0.01169 2.08270 A6 2.09440 -0.00742 0.00000 -0.01232 -0.01234 2.08205 A7 2.09440 -0.00844 0.00000 -0.01480 -0.01478 2.07961 A8 2.09440 0.00160 0.00000 0.00164 0.00163 2.09603 A9 2.09440 0.00684 0.00000 0.01316 0.01315 2.10754 A10 2.09440 -0.00188 0.00000 -0.00257 -0.00260 2.09180 A11 2.09440 0.00094 0.00000 0.00129 0.00130 2.09569 A12 2.09440 0.00094 0.00000 0.00129 0.00130 2.09569 A13 2.09440 0.00546 0.00000 0.00988 0.00983 2.10423 A14 2.09440 0.00404 0.00000 0.00627 0.00629 2.10069 A15 2.09440 -0.00950 0.00000 -0.01615 -0.01612 2.07827 A16 2.09440 -0.00306 0.00000 -0.00491 -0.00494 2.08946 A17 2.09440 0.00238 0.00000 0.00432 0.00433 2.09873 A18 2.09440 0.00068 0.00000 0.00059 0.00060 2.09500 A19 2.09440 -0.03430 0.00000 -0.05675 -0.05675 2.03765 A20 2.09440 0.01992 0.00000 0.03295 0.03295 2.12735 A21 2.09440 0.01438 0.00000 0.02379 0.02379 2.11819 A22 2.09440 -0.04518 0.00000 -0.09921 -0.09921 1.99519 A23 2.09440 -0.00043 0.00000 -0.00071 -0.00071 2.09369 A24 2.09440 -0.01624 0.00000 -0.02686 -0.02686 2.06753 A25 2.09440 0.01666 0.00000 0.02757 0.02757 2.12197 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.131496 0.000450 NO RMS Force 0.027779 0.000300 NO Maximum Displacement 0.368596 0.001800 NO RMS Displacement 0.072305 0.001200 NO Predicted change in Energy=-5.372927D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026577 0.000000 0.005199 2 6 0 0.041730 0.000000 1.411499 3 6 0 1.248812 0.000000 2.129917 4 6 0 2.463544 0.000000 1.426127 5 6 0 2.457736 0.000000 0.015865 6 6 0 1.242055 0.000000 -0.695300 7 1 0 1.247603 0.000000 -1.780806 8 6 0 3.756430 0.000000 -0.752069 9 8 0 4.967173 0.000000 0.023874 10 1 0 5.814298 0.000000 -0.526866 11 8 0 3.784330 0.000000 -1.989336 12 1 0 3.405200 0.000000 1.966259 13 1 0 1.236187 0.000000 3.215594 14 7 0 -1.244879 0.000000 2.152752 15 8 0 -2.311371 0.000000 1.534700 16 8 0 -1.208849 0.000000 3.541063 17 1 0 -0.917234 0.000000 -0.531471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406382 0.000000 3 C 2.451180 1.404696 0.000000 4 C 2.820964 2.421858 1.403885 0.000000 5 C 2.431182 2.790140 2.435305 1.410273 0.000000 6 C 1.402885 2.424744 2.825225 2.447955 1.408416 7 H 2.163496 3.412468 3.910723 3.429713 2.166206 8 C 3.805950 4.298840 3.820208 2.533000 1.508751 9 O 4.940631 5.117177 4.273362 2.869577 2.509450 10 H 5.812125 6.089318 5.282249 3.878367 3.400157 11 O 4.254278 5.056950 4.837055 3.661948 2.404306 12 H 3.906513 3.408913 2.162589 1.085568 2.168345 13 H 3.430713 2.163674 1.085750 2.169930 3.424974 14 N 2.495713 1.484863 2.493796 3.778939 4.275002 15 O 2.793811 2.356324 3.609597 4.776149 5.005122 16 O 3.745479 2.469613 2.833978 4.237856 5.086341 17 H 1.085724 2.166736 3.431434 3.906642 3.419064 6 7 8 9 10 6 C 0.000000 7 H 1.085520 0.000000 8 C 2.515015 2.711552 0.000000 9 O 3.793905 4.134257 1.438050 0.000000 10 H 4.575344 4.735723 2.070154 1.010413 0.000000 11 O 2.852664 2.545285 1.237582 2.334981 2.501917 12 H 3.429736 4.323855 2.740924 2.492512 3.466904 13 H 3.910898 4.996413 4.700422 4.909922 5.913130 14 N 3.781037 4.656752 5.783691 6.566713 7.550651 15 O 4.195205 4.864039 6.484406 7.433694 8.383111 16 O 4.894252 5.861437 6.563915 7.107311 8.116196 17 H 2.165496 2.499471 4.678868 5.910555 6.731534 11 12 13 14 15 11 O 0.000000 12 H 3.973723 0.000000 13 H 5.795199 2.503089 0.000000 14 N 6.515355 4.653817 2.699133 0.000000 15 O 7.041052 5.732838 3.925630 1.232637 0.000000 16 O 7.450984 4.875393 2.466603 1.388779 2.289334 17 H 4.922406 4.992203 4.321773 2.704146 2.492525 16 17 16 O 0.000000 17 H 4.082961 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 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 0.010322 -1.465013 0.000000 2 6 0 1.214912 -0.739153 0.000000 3 6 0 1.222386 0.665523 0.000000 4 6 0 0.000000 1.355933 0.000000 5 6 0 -1.212741 0.636121 0.000000 6 6 0 -1.209606 -0.772292 0.000000 7 1 0 -2.148154 -1.317710 0.000000 8 6 0 -2.532979 1.366396 0.000000 9 8 0 -2.477772 2.803386 0.000000 10 1 0 -3.381899 3.254483 0.000000 11 8 0 -3.613680 0.763325 0.000000 12 1 0 -0.011679 2.441438 0.000000 13 1 0 2.164669 1.204926 0.000000 14 7 0 2.506024 -1.472535 0.000000 15 8 0 2.513808 -2.705147 0.000000 16 8 0 3.684525 -0.737796 0.000000 17 1 0 0.026078 -2.550622 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8395857 0.4530206 0.3906907 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 277 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 253 symmetry adapted basis functions of A' symmetry. There are 101 symmetry adapted basis functions of A" symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 636.4245441026 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 354 RedAO= T EigKep= 1.59D-06 NBF= 253 101 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 253 101 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262238/Gau-224304.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.864389 -0.000000 -0.000000 -0.502824 Ang= -60.37 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. EnCoef did 5 forward-backward iterations SCF Done: E(RB3LYP) = -625.490074918 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0053 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 0.006265231 -0.000000000 0.002430436 2 6 0.003337424 -0.000000000 0.003566652 3 6 0.001902122 -0.000000000 -0.006046865 4 6 -0.014020894 -0.000000000 -0.003606762 5 6 0.013532626 -0.000000000 0.010886457 6 6 -0.003234789 -0.000000000 0.011331522 7 1 0.001192281 -0.000000000 0.003265449 8 6 0.035091912 -0.000000000 -0.044207855 9 8 -0.020650031 -0.000000000 -0.021676917 10 1 -0.039806260 -0.000000000 0.007954589 11 8 0.001571314 -0.000000000 0.053844291 12 1 -0.002867574 -0.000000000 -0.002107872 13 1 -0.002045760 -0.000000000 -0.003832300 14 7 -0.021478915 -0.000000000 0.083409635 15 8 0.033426269 -0.000000000 0.013080405 16 8 0.005376492 -0.000000000 -0.111078955 17 1 0.002408553 -0.000000000 0.002788090 ------------------------------------------------------------------- Cartesian Forces: Max 0.111078955 RMS 0.024463840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110902260 RMS 0.018273352 Search for a local minimum. Step number 2 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.85D-02 DEPred=-5.37D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00281 0.00369 Eigenvalues --- 0.01264 0.01343 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15772 Eigenvalues --- 0.16000 0.16000 0.16000 0.16128 0.20043 Eigenvalues --- 0.22007 0.23015 0.24290 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25108 0.25699 0.28963 Eigenvalues --- 0.31195 0.33518 0.34813 0.34813 0.34813 Eigenvalues --- 0.34882 0.38383 0.38647 0.40105 0.41788 Eigenvalues --- 0.41790 0.41790 0.45744 0.75730 0.82564 RFO step: Lambda=-1.56681486D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.27620. Iteration 1 RMS(Cart)= 0.07077365 RMS(Int)= 0.02508979 Iteration 2 RMS(Cart)= 0.02154628 RMS(Int)= 0.00212351 Iteration 3 RMS(Cart)= 0.00199004 RMS(Int)= 0.00001777 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001777 ClnCor: largest displacement from symmetrization is 3.56D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65768 -0.01506 -0.04370 0.01364 -0.03002 2.62766 R2 2.65107 -0.01689 -0.05213 0.02211 -0.03001 2.62106 R3 2.05172 -0.00347 -0.01031 0.00162 -0.00869 2.04303 R4 2.65449 -0.01545 -0.04776 0.02030 -0.02743 2.62706 R5 2.80598 -0.02229 -0.08474 0.04254 -0.04220 2.76379 R6 2.65296 -0.01622 -0.04972 0.02068 -0.02904 2.62391 R7 2.05177 -0.00381 -0.01025 -0.00061 -0.01086 2.04091 R8 2.66503 -0.01151 -0.03431 0.01287 -0.02148 2.64355 R9 2.05143 -0.00354 -0.01069 0.00206 -0.00862 2.04280 R10 2.66152 -0.01252 -0.03879 0.01699 -0.02183 2.63969 R11 2.85113 -0.01840 -0.07536 0.04430 -0.03106 2.82006 R12 2.05134 -0.00326 -0.01080 0.00405 -0.00676 2.04458 R13 2.71752 -0.05830 -0.14940 -0.04337 -0.19277 2.52475 R14 2.33869 -0.05380 -0.09024 0.00427 -0.08597 2.25273 R15 1.90940 -0.03771 -0.09547 -0.00064 -0.09611 1.81329 R16 2.32935 -0.03548 -0.06117 0.01146 -0.04971 2.27964 R17 2.62441 -0.11090 -0.22000 -0.19770 -0.41770 2.20671 A1 2.08284 -0.00315 -0.01474 0.00901 -0.00569 2.07716 A2 2.09860 0.00031 0.00536 -0.01448 -0.00914 2.08946 A3 2.10174 0.00284 0.00938 0.00547 0.01483 2.11657 A4 2.11843 0.00631 0.03067 -0.02536 0.00538 2.12381 A5 2.08270 -0.00426 -0.01492 0.00218 -0.01277 2.06994 A6 2.08205 -0.00205 -0.01575 0.02317 0.00739 2.08944 A7 2.07961 -0.00370 -0.01886 0.01541 -0.00342 2.07619 A8 2.09603 -0.00029 0.00208 -0.01225 -0.01018 2.08585 A9 2.10754 0.00400 0.01678 -0.00316 0.01360 2.12115 A10 2.09180 -0.00007 -0.00332 0.00936 0.00600 2.09780 A11 2.09569 0.00044 0.00166 0.00062 0.00230 2.09799 A12 2.09569 -0.00038 0.00166 -0.00998 -0.00830 2.08739 A13 2.10423 0.00080 0.01255 -0.02410 -0.01162 2.09261 A14 2.10069 0.00434 0.00803 0.01584 0.02390 2.12459 A15 2.07827 -0.00514 -0.02057 0.00826 -0.01228 2.06599 A16 2.08946 -0.00019 -0.00630 0.01567 0.00934 2.09880 A17 2.09873 0.00134 0.00553 0.00065 0.00620 2.10493 A18 2.09500 -0.00114 0.00077 -0.01632 -0.01554 2.07946 A19 2.03765 -0.02121 -0.07242 0.00458 -0.06784 1.96981 A20 2.12735 0.01386 0.04206 0.01048 0.05253 2.17988 A21 2.11819 0.00735 0.03037 -0.01506 0.01530 2.13349 A22 1.99519 -0.02869 -0.12661 0.02794 -0.09867 1.89652 A23 2.09369 -0.00123 -0.00090 -0.00815 -0.00906 2.08463 A24 2.06753 -0.01022 -0.03428 0.00065 -0.03363 2.03390 A25 2.12197 0.01145 0.03519 0.00750 0.04269 2.16465 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.110902 0.000450 NO RMS Force 0.018273 0.000300 NO Maximum Displacement 0.436260 0.001800 NO RMS Displacement 0.082821 0.001200 NO Predicted change in Energy=-5.167626D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053114 0.000000 0.033902 2 6 0 0.074538 0.000000 1.424233 3 6 0 1.268618 0.000000 2.136119 4 6 0 2.468184 0.000000 1.436820 5 6 0 2.467076 0.000000 0.037912 6 6 0 1.255560 0.000000 -0.657401 7 1 0 1.268933 0.000000 -1.739262 8 6 0 3.735724 0.000000 -0.747921 9 8 0 4.825265 0.000000 0.025320 10 1 0 5.601812 0.000000 -0.538343 11 8 0 3.800668 0.000000 -1.938241 12 1 0 3.408545 0.000000 1.970010 13 1 0 1.244263 0.000000 3.215846 14 7 0 -1.198618 0.000000 2.144008 15 8 0 -2.231801 0.000000 1.521294 16 8 0 -1.138569 0.000000 3.310204 17 1 0 -0.893971 0.000000 -0.487500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390496 0.000000 3 C 2.428326 1.390183 0.000000 4 C 2.792981 2.393678 1.388516 0.000000 5 C 2.413966 2.765163 2.416356 1.398909 0.000000 6 C 1.387003 2.393326 2.793551 2.419963 1.396866 7 H 2.149960 3.381461 3.875381 3.394952 2.143338 8 C 3.764686 4.257056 3.795299 2.525817 1.492313 9 O 4.772159 4.952410 4.135844 2.747392 2.358222 10 H 5.578129 5.865361 5.092084 3.704173 3.187262 11 O 4.234798 5.018991 4.797050 3.628575 2.384040 12 H 3.873943 3.378383 2.146364 1.081004 2.149271 13 H 3.397588 2.139658 1.080002 2.159379 3.405076 14 N 2.453442 1.462533 2.467248 3.734373 4.227641 15 O 2.726384 2.308381 3.554004 4.700744 4.927461 16 O 3.486296 2.242435 2.678250 4.064263 4.869145 17 H 1.081124 2.143066 3.400024 3.873898 3.401866 6 7 8 9 10 6 C 0.000000 7 H 1.081944 0.000000 8 C 2.481815 2.658536 0.000000 9 O 3.634406 3.970044 1.336040 0.000000 10 H 4.347883 4.496227 1.877821 0.959553 0.000000 11 O 2.849233 2.539542 1.192091 2.214808 2.281192 12 H 3.396857 4.282130 2.737553 2.406017 3.332005 13 H 3.873264 4.955170 4.681755 4.796148 5.751711 14 N 3.724363 4.600933 5.719351 6.385609 7.310325 15 O 4.111982 4.783969 6.384409 7.213884 8.099852 16 O 4.633977 5.594030 6.342484 6.808655 7.761704 17 H 2.156234 2.499012 4.637013 5.742181 6.495982 11 12 13 14 15 11 O 0.000000 12 H 3.927874 0.000000 13 H 5.753245 2.497243 0.000000 14 N 6.454271 4.610447 2.667678 0.000000 15 O 6.954068 5.658166 3.867109 1.206334 0.000000 16 O 7.207096 4.740502 2.384699 1.167741 2.096511 17 H 4.913683 4.954896 4.276309 2.649083 2.413512 16 17 16 O 0.000000 17 H 3.805573 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 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 -1.238243 -0.719667 -0.000000 2 6 0 -0.032615 -1.412443 -0.000000 3 6 0 1.189887 -0.750553 0.000000 4 6 0 1.202606 0.637905 0.000000 5 6 0 -0.000000 1.352527 0.000000 6 6 0 -1.217180 0.667176 -0.000000 7 1 0 -2.139950 1.232064 -0.000000 8 6 0 -0.026300 2.844608 0.000000 9 8 0 1.195448 3.385288 0.000000 10 1 0 1.108331 4.340878 0.000000 11 8 0 -1.015886 3.509289 -0.000000 12 1 0 2.141776 1.173189 0.000000 13 1 0 2.105205 -1.323786 0.000000 14 7 0 -0.065383 -2.874609 -0.000000 15 8 0 -1.128959 -3.443859 -0.000000 16 8 0 0.967411 -3.419547 0.000000 17 1 0 -2.170723 -1.266758 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0740295 0.4746587 0.4111702 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 277 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 253 symmetry adapted basis functions of A' symmetry. There are 101 symmetry adapted basis functions of A" symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 656.2881777931 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 354 RedAO= T EigKep= 1.38D-06 NBF= 253 101 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 253 101 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262238/Gau-224304.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.859632 -0.000000 0.000000 0.510913 Ang= 61.45 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -625.518852135 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0029 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 0.000875992 -0.000000000 -0.000589388 2 6 0.010155271 -0.000000000 -0.016719930 3 6 -0.001146498 -0.000000000 0.000092148 4 6 -0.001247282 -0.000000000 -0.001177724 5 6 -0.002141818 0.000000000 0.002322295 6 6 0.000365360 0.000000000 0.000369734 7 1 0.000356276 0.000000000 0.000028782 8 6 -0.007671798 0.000000000 0.013290263 9 8 0.003850436 0.000000000 0.019163712 10 1 0.006292069 -0.000000000 -0.007467581 11 8 -0.002013416 -0.000000000 -0.025643052 12 1 -0.000517550 0.000000000 0.000425396 13 1 0.000452405 0.000000000 0.000258796 14 7 0.009968599 -0.000000000 -0.051167162 15 8 -0.024373719 -0.000000000 -0.027792217 16 8 0.006708202 0.000000000 0.093939754 17 1 0.000087475 0.000000000 0.000666174 ------------------------------------------------------------------- Cartesian Forces: Max 0.093939754 RMS 0.016993521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094160691 RMS 0.012423536 Search for a local minimum. Step number 3 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.88D-02 DEPred=-5.17D-02 R= 5.57D-01 TightC=F SS= 1.41D+00 RLast= 5.11D-01 DXNew= 8.4853D-01 1.5318D+00 Trust test= 5.57D-01 RLast= 5.11D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00279 0.00369 Eigenvalues --- 0.01262 0.01342 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15979 Eigenvalues --- 0.16000 0.16000 0.16003 0.16342 0.22002 Eigenvalues --- 0.22972 0.24004 0.24450 0.25000 0.25000 Eigenvalues --- 0.25000 0.25048 0.25349 0.28959 0.30696 Eigenvalues --- 0.33174 0.34810 0.34813 0.34813 0.34864 Eigenvalues --- 0.38318 0.38600 0.40075 0.41785 0.41790 Eigenvalues --- 0.41790 0.45143 0.48273 0.75803 0.86953 RFO step: Lambda=-5.97776635D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.24956. Iteration 1 RMS(Cart)= 0.02488679 RMS(Int)= 0.00043192 Iteration 2 RMS(Cart)= 0.00050212 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000062 ClnCor: largest displacement from symmetrization is 3.28D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62766 -0.00087 0.00749 -0.01294 -0.00544 2.62221 R2 2.62106 -0.00125 0.00749 -0.01375 -0.00626 2.61480 R3 2.04303 -0.00040 0.00217 -0.00451 -0.00234 2.04069 R4 2.62706 -0.00165 0.00684 -0.01352 -0.00667 2.62039 R5 2.76379 0.01407 0.01053 0.01290 0.02344 2.78722 R6 2.62391 -0.00177 0.00725 -0.01435 -0.00710 2.61681 R7 2.04091 0.00025 0.00271 -0.00396 -0.00125 2.03966 R8 2.64355 -0.00127 0.00536 -0.01049 -0.00513 2.63842 R9 2.04280 -0.00024 0.00215 -0.00416 -0.00201 2.04079 R10 2.63969 -0.00128 0.00545 -0.01069 -0.00524 2.63445 R11 2.82006 0.00073 0.00775 -0.01521 -0.00746 2.81260 R12 2.04458 -0.00002 0.00169 -0.00300 -0.00131 2.04327 R13 2.52475 0.01504 0.04811 -0.04782 0.00029 2.52504 R14 2.25273 0.02550 0.02145 0.00187 0.02332 2.27605 R15 1.81329 0.00948 0.02399 -0.01913 0.00485 1.81814 R16 2.27964 0.03522 0.01240 0.01962 0.03202 2.31166 R17 2.20671 0.09416 0.10424 0.03354 0.13778 2.34449 A1 2.07716 -0.00066 0.00142 -0.00590 -0.00448 2.07268 A2 2.08946 -0.00022 0.00228 -0.00674 -0.00446 2.08500 A3 2.11657 0.00089 -0.00370 0.01264 0.00894 2.12551 A4 2.12381 0.00113 -0.00134 0.00808 0.00674 2.13055 A5 2.06994 0.00149 0.00319 -0.00248 0.00070 2.07064 A6 2.08944 -0.00263 -0.00184 -0.00560 -0.00744 2.08199 A7 2.07619 -0.00068 0.00085 -0.00540 -0.00454 2.07165 A8 2.08585 0.00081 0.00254 -0.00307 -0.00053 2.08532 A9 2.12115 -0.00013 -0.00339 0.00847 0.00508 2.12622 A10 2.09780 -0.00004 -0.00150 0.00257 0.00107 2.09888 A11 2.09799 -0.00062 -0.00057 -0.00111 -0.00169 2.09630 A12 2.08739 0.00066 0.00207 -0.00146 0.00061 2.08801 A13 2.09261 0.00070 0.00290 -0.00209 0.00080 2.09341 A14 2.12459 0.00144 -0.00596 0.01537 0.00940 2.13399 A15 2.06599 -0.00213 0.00307 -0.01327 -0.01021 2.05578 A16 2.09880 -0.00045 -0.00233 0.00274 0.00040 2.09920 A17 2.10493 0.00059 -0.00155 0.00688 0.00533 2.11026 A18 2.07946 -0.00014 0.00388 -0.00962 -0.00574 2.07372 A19 1.96981 -0.00078 0.01693 -0.03767 -0.02074 1.94907 A20 2.17988 -0.00345 -0.01311 0.01632 0.00321 2.18309 A21 2.13349 0.00423 -0.00382 0.02135 0.01753 2.15102 A22 1.89652 -0.00426 0.02462 -0.09381 -0.06919 1.82733 A23 2.08463 -0.01568 0.00226 -0.05003 -0.04777 2.03686 A24 2.03390 0.00578 0.00839 -0.00051 0.00788 2.04178 A25 2.16465 0.00990 -0.01065 0.05054 0.03989 2.20455 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.094161 0.000450 NO RMS Force 0.012424 0.000300 NO Maximum Displacement 0.137199 0.001800 NO RMS Displacement 0.025055 0.001200 NO Predicted change in Energy=-9.942028D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063130 -0.000000 0.029269 2 6 0 0.084362 -0.000000 1.416722 3 6 0 1.270520 0.000000 2.134939 4 6 0 2.468441 0.000000 1.440290 5 6 0 2.472052 0.000000 0.044102 6 6 0 1.265853 -0.000000 -0.654878 7 1 0 1.289937 -0.000000 -1.735860 8 6 0 3.732598 -0.000000 -0.747262 9 8 0 4.810767 0.000000 0.042017 10 1 0 5.557465 0.000000 -0.564710 11 8 0 3.794830 -0.000000 -1.950086 12 1 0 3.405745 0.000000 1.976701 13 1 0 1.238218 0.000000 3.213796 14 7 0 -1.199156 -0.000000 2.143365 15 8 0 -2.215908 -0.000000 1.463201 16 8 0 -1.144383 0.000000 3.382807 17 1 0 -0.885130 -0.000000 -0.487412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387615 0.000000 3 C 2.427270 1.386653 0.000000 4 C 2.788638 2.384196 1.384757 0.000000 5 C 2.408968 2.754114 2.411489 1.396193 0.000000 6 C 1.383690 2.384836 2.789821 2.415771 1.394091 7 H 2.149589 3.375230 3.870848 3.387742 2.136740 8 C 3.750733 4.241751 3.790635 2.526554 1.488366 9 O 4.747654 4.922267 4.112623 2.727940 2.338715 10 H 5.526349 5.820732 5.066163 3.682675 3.144905 11 O 4.224149 5.010286 4.802038 3.640599 2.393017 12 H 3.868535 3.368257 2.141080 1.079942 2.146327 13 H 3.394414 2.135617 1.079340 2.158419 3.401368 14 N 2.462269 1.474934 2.469690 3.734379 4.229028 15 O 2.692615 2.300740 3.550551 4.684406 4.898042 16 O 3.564310 2.318471 2.718259 4.101935 4.921946 17 H 1.079887 2.136735 3.394635 3.868136 3.398996 6 7 8 9 10 6 C 0.000000 7 H 1.081250 0.000000 8 C 2.468475 2.635131 0.000000 9 O 3.612766 3.944247 1.336192 0.000000 10 H 4.292560 4.425312 1.833975 0.962121 0.000000 11 O 2.841354 2.514037 1.204433 2.236203 2.241908 12 H 3.391805 4.273142 2.743502 2.391043 3.329965 13 H 3.868773 4.949926 4.681016 4.777372 5.738728 14 N 3.729133 4.609118 5.716461 6.366697 7.279121 15 O 4.075404 4.746045 6.345934 7.168956 8.033539 16 O 4.702354 5.668039 6.390807 6.828227 7.778024 17 H 2.157491 2.507895 4.625033 5.720448 6.443058 11 12 13 14 15 11 O 0.000000 12 H 3.946016 0.000000 13 H 5.762112 2.495711 0.000000 14 N 6.457263 4.607916 2.662070 0.000000 15 O 6.912272 5.645057 3.872412 1.223278 0.000000 16 O 7.268808 4.762436 2.388589 1.240651 2.198421 17 H 4.903207 4.948076 4.267030 2.649453 2.361326 16 17 16 O 0.000000 17 H 3.878892 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 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 -1.235805 -0.714366 -0.000000 2 6 0 -0.029693 -1.400492 -0.000000 3 6 0 1.191293 -0.743225 0.000000 4 6 0 1.201025 0.641498 0.000000 5 6 0 0.000000 1.353462 0.000000 6 6 0 -1.214588 0.669162 -0.000000 7 1 0 -2.133658 1.238733 -0.000000 8 6 0 -0.041797 2.841241 0.000000 9 8 0 1.185584 3.369394 0.000000 10 1 0 1.041975 4.320736 0.000000 11 8 0 -1.046471 3.505537 -0.000000 12 1 0 2.139033 1.176674 0.000000 13 1 0 2.104361 -1.318797 0.000000 14 7 0 -0.055318 -2.875204 -0.000000 15 8 0 -1.157512 -3.405843 -0.000000 16 8 0 1.040307 -3.457288 0.000000 17 1 0 -2.162378 -1.268998 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0017018 0.4761460 0.4109577 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 277 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 253 symmetry adapted basis functions of A' symmetry. There are 101 symmetry adapted basis functions of A" symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 653.5165380282 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 354 RedAO= T EigKep= 1.31D-06 NBF= 253 101 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 253 101 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262238/Gau-224304.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000000 -0.000000 -0.001871 Ang= -0.21 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -625.524337424 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0035 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 -0.001861999 -0.000000000 -0.000973749 2 6 0.001111520 0.000000000 -0.000473558 3 6 -0.000904354 0.000000000 0.001366729 4 6 0.002272855 0.000000000 -0.000096892 5 6 -0.004142003 -0.000000000 -0.001857439 6 6 -0.000420162 -0.000000000 -0.001094068 7 1 -0.000288195 -0.000000000 -0.000461363 8 6 -0.013052744 -0.000000000 0.003466981 9 8 0.007787577 0.000000000 0.004266784 10 1 0.010398105 0.000000000 -0.002037982 11 8 0.000632959 -0.000000000 -0.003693475 12 1 0.000217197 0.000000000 0.000757083 13 1 0.000462608 0.000000000 0.000623705 14 7 0.005984568 0.000000000 0.012110003 15 8 -0.002045868 0.000000000 0.007855114 16 8 -0.006288344 -0.000000000 -0.019254521 17 1 0.000136279 -0.000000000 -0.000503351 ------------------------------------------------------------------- Cartesian Forces: Max 0.019254521 RMS 0.004609676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019513129 RMS 0.003906174 Search for a local minimum. Step number 4 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -5.49D-03 DEPred=-9.94D-03 R= 5.52D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 1.4270D+00 5.3167D-01 Trust test= 5.52D-01 RLast= 1.77D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00280 0.00369 Eigenvalues --- 0.01264 0.01344 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15764 Eigenvalues --- 0.16000 0.16001 0.16006 0.16264 0.21983 Eigenvalues --- 0.22819 0.24105 0.24248 0.25000 0.25000 Eigenvalues --- 0.25036 0.25147 0.25758 0.28885 0.30692 Eigenvalues --- 0.34677 0.34806 0.34813 0.34814 0.35148 Eigenvalues --- 0.38318 0.38567 0.40678 0.41776 0.41790 Eigenvalues --- 0.41792 0.45594 0.71138 0.76601 0.91268 RFO step: Lambda=-1.75355081D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.24290. Iteration 1 RMS(Cart)= 0.01913047 RMS(Int)= 0.00020456 Iteration 2 RMS(Cart)= 0.00017707 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000030 ClnCor: largest displacement from symmetrization is 2.41D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62221 0.00183 0.00132 0.00163 0.00296 2.62517 R2 2.61480 0.00163 0.00152 0.00055 0.00207 2.61687 R3 2.04069 0.00012 0.00057 0.00006 0.00063 2.04132 R4 2.62039 0.00193 0.00162 0.00099 0.00261 2.62300 R5 2.78722 0.00239 -0.00569 0.00536 -0.00034 2.78688 R6 2.61681 0.00170 0.00173 0.00058 0.00231 2.61912 R7 2.03966 0.00061 0.00030 0.00131 0.00162 2.04128 R8 2.63842 0.00105 0.00125 0.00035 0.00160 2.64002 R9 2.04079 0.00056 0.00049 0.00085 0.00134 2.04213 R10 2.63445 0.00266 0.00127 0.00241 0.00368 2.63813 R11 2.81260 0.00382 0.00181 0.00476 0.00657 2.81918 R12 2.04327 0.00045 0.00032 0.00052 0.00083 2.04410 R13 2.52504 0.01599 -0.00007 0.04068 0.04061 2.56565 R14 2.27605 0.00372 -0.00567 0.00740 0.00173 2.27778 R15 1.81814 0.00936 -0.00118 0.01768 0.01650 1.83464 R16 2.31166 -0.00267 -0.00778 0.00274 -0.00504 2.30662 R17 2.34449 -0.01951 -0.03347 0.01179 -0.02168 2.32281 A1 2.07268 -0.00068 0.00109 -0.00270 -0.00161 2.07107 A2 2.08500 0.00086 0.00108 0.00499 0.00608 2.09107 A3 2.12551 -0.00018 -0.00217 -0.00229 -0.00446 2.12104 A4 2.13055 0.00019 -0.00164 0.00322 0.00158 2.13213 A5 2.07064 0.00165 -0.00017 0.00449 0.00432 2.07496 A6 2.08199 -0.00184 0.00181 -0.00771 -0.00590 2.07610 A7 2.07165 0.00047 0.00110 -0.00040 0.00071 2.07235 A8 2.08532 0.00026 0.00013 0.00333 0.00346 2.08878 A9 2.12622 -0.00072 -0.00123 -0.00293 -0.00417 2.12206 A10 2.09888 -0.00050 -0.00026 -0.00256 -0.00282 2.09605 A11 2.09630 -0.00031 0.00041 -0.00187 -0.00146 2.09484 A12 2.08801 0.00081 -0.00015 0.00443 0.00428 2.09229 A13 2.09341 0.00017 -0.00019 0.00326 0.00307 2.09648 A14 2.13399 -0.00051 -0.00228 -0.00292 -0.00520 2.12879 A15 2.05578 0.00034 0.00248 -0.00035 0.00213 2.05792 A16 2.09920 0.00036 -0.00010 -0.00082 -0.00092 2.09828 A17 2.11026 -0.00048 -0.00130 -0.00223 -0.00353 2.10673 A18 2.07372 0.00013 0.00139 0.00305 0.00444 2.07817 A19 1.94907 0.00869 0.00504 0.02207 0.02711 1.97618 A20 2.18309 -0.00384 -0.00078 -0.01251 -0.01329 2.16981 A21 2.15102 -0.00485 -0.00426 -0.00956 -0.01382 2.13720 A22 1.82733 0.00905 0.01681 0.03604 0.05284 1.88018 A23 2.03686 0.00757 0.01160 0.01518 0.02678 2.06364 A24 2.04178 0.00258 -0.00191 0.00859 0.00668 2.04846 A25 2.20455 -0.01015 -0.00969 -0.02377 -0.03346 2.17109 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.019513 0.000450 NO RMS Force 0.003906 0.000300 NO Maximum Displacement 0.114670 0.001800 NO RMS Displacement 0.019110 0.001200 NO Predicted change in Energy=-1.241255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055560 -0.000000 0.024391 2 6 0 0.077880 -0.000000 1.413391 3 6 0 1.264634 0.000000 2.133286 4 6 0 2.464667 0.000000 1.439846 5 6 0 2.466461 -0.000000 0.042810 6 6 0 1.259814 -0.000000 -0.659279 7 1 0 1.281012 -0.000000 -1.740762 8 6 0 3.733035 -0.000000 -0.745473 9 8 0 4.846861 0.000000 0.030863 10 1 0 5.618146 0.000000 -0.558774 11 8 0 3.784007 -0.000000 -1.949745 12 1 0 3.400979 0.000000 1.979403 13 1 0 1.235164 0.000000 3.213081 14 7 0 -1.201771 -0.000000 2.146464 15 8 0 -2.237414 -0.000000 1.500450 16 8 0 -1.149460 0.000000 3.374528 17 1 0 -0.890235 -0.000000 -0.497479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389179 0.000000 3 C 2.430905 1.388033 0.000000 4 C 2.794156 2.386933 1.385979 0.000000 5 C 2.410971 2.753872 2.411323 1.397038 0.000000 6 C 1.384787 2.385986 2.792570 2.420330 1.396038 7 H 2.148837 3.375827 3.874083 3.393716 2.141592 8 C 3.757195 4.245097 3.792131 2.526732 1.491844 9 O 4.791306 4.965336 4.153617 2.767686 2.380431 10 H 5.593071 5.880814 5.118618 3.733486 3.208586 11 O 4.218831 5.004604 4.797748 3.637305 2.388766 12 H 3.874777 3.370958 2.141880 1.080649 2.150283 13 H 3.399884 2.139671 1.080197 2.157785 3.400987 14 N 2.466592 1.474755 2.466440 3.733909 4.228627 15 O 2.726991 2.316930 3.558767 4.702471 4.924546 16 O 3.560266 2.313531 2.714504 4.099379 4.916831 17 H 1.080221 2.142118 3.400645 3.874093 3.399900 6 7 8 9 10 6 C 0.000000 7 H 1.081691 0.000000 8 C 2.474722 2.646322 0.000000 9 O 3.652835 3.981701 1.357684 0.000000 10 H 4.359490 4.495312 1.894334 0.970851 0.000000 11 O 2.834934 2.511704 1.205351 2.247770 2.301926 12 H 3.398121 4.281809 2.745033 2.426393 3.370189 13 H 3.872439 4.954056 4.680759 4.813613 5.782510 14 N 3.732505 4.612455 5.719756 6.407942 7.336865 15 O 4.110357 4.783804 6.378905 7.235098 8.120974 16 O 4.698532 5.663338 6.388518 6.865564 7.827602 17 H 2.156129 2.502013 4.629916 5.761373 6.508670 11 12 13 14 15 11 O 0.000000 12 H 3.947774 0.000000 13 H 5.757723 2.492532 0.000000 14 N 6.452667 4.605781 2.660136 0.000000 15 O 6.939838 5.658699 3.871938 1.220611 0.000000 16 O 7.258580 4.759503 2.390083 1.229178 2.166983 17 H 4.894652 4.954741 4.276164 2.662234 2.409691 16 17 16 O 0.000000 17 H 3.880675 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 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 -1.245283 -0.712730 0.000000 2 6 0 -0.039078 -1.401851 0.000000 3 6 0 1.185365 -0.748111 -0.000000 4 6 0 1.200822 0.637782 -0.000000 5 6 0 -0.000000 1.351744 -0.000000 6 6 0 -1.219269 0.671812 0.000000 7 1 0 -2.138755 1.241549 0.000000 8 6 0 -0.032194 2.843240 -0.000000 9 8 0 1.203609 3.405466 -0.000000 10 1 0 1.089717 4.369614 -0.000000 11 8 0 -1.042121 3.501206 0.000000 12 1 0 2.142423 1.168054 -0.000000 13 1 0 2.099180 -1.324103 -0.000000 14 7 0 -0.061044 -2.876442 0.000000 15 8 0 -1.144874 -3.437872 0.000000 16 8 0 1.022019 -3.457696 -0.000000 17 1 0 -2.176506 -1.260179 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0059639 0.4726748 0.4084481 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 277 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 253 symmetry adapted basis functions of A' symmetry. There are 101 symmetry adapted basis functions of A" symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 652.1704660177 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 354 RedAO= T EigKep= 1.33D-06 NBF= 253 101 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 253 101 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262238/Gau-224304.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000648 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -625.525403800 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0036 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 -0.000819560 -0.000000000 0.000203723 2 6 0.000873299 -0.000000000 -0.001885149 3 6 -0.000652842 0.000000000 0.000906147 4 6 0.000597901 -0.000000000 -0.000558717 5 6 0.001579778 0.000000000 0.000645095 6 6 0.000247559 -0.000000000 -0.000520489 7 1 0.000228187 0.000000000 -0.000005351 8 6 0.003258479 0.000000000 0.000171528 9 8 -0.002304850 -0.000000000 0.000507238 10 1 -0.002358584 -0.000000000 -0.000629702 11 8 -0.000056533 -0.000000000 -0.000463623 12 1 0.000125261 0.000000000 0.000010907 13 1 -0.000065805 -0.000000000 -0.000027791 14 7 0.000204192 0.000000000 0.009518964 15 8 -0.001569414 -0.000000000 -0.004078636 16 8 0.000921994 -0.000000000 -0.003971836 17 1 -0.000209062 0.000000000 0.000177692 ------------------------------------------------------------------- Cartesian Forces: Max 0.009518964 RMS 0.001766294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003928734 RMS 0.001069210 Search for a local minimum. Step number 5 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.07D-03 DEPred=-1.24D-03 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 9.24D-02 DXNew= 1.4270D+00 2.7714D-01 Trust test= 8.59D-01 RLast= 9.24D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00280 0.00369 Eigenvalues --- 0.01265 0.01345 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15849 Eigenvalues --- 0.15994 0.16000 0.16010 0.16483 0.21957 Eigenvalues --- 0.22743 0.23744 0.24438 0.24960 0.25000 Eigenvalues --- 0.25019 0.25255 0.27177 0.28795 0.30923 Eigenvalues --- 0.34803 0.34811 0.34812 0.34841 0.37288 Eigenvalues --- 0.38340 0.38558 0.41607 0.41770 0.41787 Eigenvalues --- 0.42824 0.48280 0.66324 0.77307 0.90782 RFO step: Lambda=-1.27976704D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.17677. Iteration 1 RMS(Cart)= 0.00506856 RMS(Int)= 0.00002855 Iteration 2 RMS(Cart)= 0.00002817 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 1.55D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62517 -0.00009 -0.00052 0.00009 -0.00043 2.62473 R2 2.61687 0.00070 -0.00037 0.00135 0.00098 2.61785 R3 2.04132 0.00010 -0.00011 0.00010 -0.00001 2.04131 R4 2.62300 0.00012 -0.00046 0.00042 -0.00005 2.62296 R5 2.78688 0.00111 0.00006 0.00579 0.00585 2.79273 R6 2.61912 0.00086 -0.00041 0.00166 0.00125 2.62037 R7 2.04128 -0.00003 -0.00029 0.00021 -0.00008 2.04120 R8 2.64002 0.00001 -0.00028 -0.00003 -0.00031 2.63971 R9 2.04213 0.00011 -0.00024 0.00043 0.00019 2.04232 R10 2.63813 0.00027 -0.00065 0.00122 0.00057 2.63870 R11 2.81918 -0.00102 -0.00116 -0.00077 -0.00193 2.81724 R12 2.04410 0.00001 -0.00015 0.00016 0.00001 2.04411 R13 2.56565 -0.00390 -0.00718 0.00104 -0.00614 2.55952 R14 2.27778 0.00046 -0.00031 0.00201 0.00170 2.27949 R15 1.83464 -0.00149 -0.00292 0.00188 -0.00104 1.83360 R16 2.30662 0.00349 0.00089 0.00407 0.00497 2.31159 R17 2.32281 -0.00393 0.00383 -0.01127 -0.00743 2.31538 A1 2.07107 -0.00020 0.00029 -0.00160 -0.00131 2.06976 A2 2.09107 -0.00016 -0.00107 -0.00006 -0.00114 2.08993 A3 2.12104 0.00036 0.00079 0.00166 0.00245 2.12350 A4 2.13213 0.00046 -0.00028 0.00220 0.00192 2.13405 A5 2.07496 -0.00052 -0.00076 -0.00020 -0.00097 2.07399 A6 2.07610 0.00007 0.00104 -0.00200 -0.00096 2.07514 A7 2.07235 -0.00030 -0.00013 -0.00094 -0.00106 2.07129 A8 2.08878 0.00008 -0.00061 0.00079 0.00018 2.08896 A9 2.12206 0.00022 0.00074 0.00014 0.00088 2.12293 A10 2.09605 -0.00005 0.00050 -0.00063 -0.00013 2.09593 A11 2.09484 0.00008 0.00026 -0.00031 -0.00005 2.09479 A12 2.09229 -0.00003 -0.00076 0.00094 0.00018 2.09247 A13 2.09648 0.00018 -0.00054 0.00100 0.00045 2.09693 A14 2.12879 0.00006 0.00092 0.00018 0.00110 2.12989 A15 2.05792 -0.00025 -0.00038 -0.00118 -0.00155 2.05636 A16 2.09828 -0.00009 0.00016 -0.00003 0.00013 2.09841 A17 2.10673 0.00028 0.00062 0.00095 0.00158 2.10831 A18 2.07817 -0.00019 -0.00079 -0.00092 -0.00171 2.07646 A19 1.97618 -0.00197 -0.00479 0.00000 -0.00479 1.97139 A20 2.16981 0.00090 0.00235 -0.00047 0.00188 2.17169 A21 2.13720 0.00107 0.00244 0.00047 0.00291 2.14011 A22 1.88018 -0.00355 -0.00934 -0.00850 -0.01784 1.86234 A23 2.06364 -0.00320 -0.00473 -0.00680 -0.01154 2.05210 A24 2.04846 0.00033 -0.00118 0.00389 0.00271 2.05117 A25 2.17109 0.00287 0.00591 0.00291 0.00882 2.17991 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003929 0.000450 NO RMS Force 0.001069 0.000300 NO Maximum Displacement 0.027106 0.001800 NO RMS Displacement 0.005078 0.001200 NO Predicted change in Energy=-1.126658D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056660 -0.000000 0.025407 2 6 0 0.080279 -0.000000 1.414155 3 6 0 1.266304 0.000000 2.135206 4 6 0 2.466854 0.000000 1.441341 5 6 0 2.468358 0.000000 0.044469 6 6 0 1.261624 -0.000000 -0.658068 7 1 0 1.284932 -0.000000 -1.739514 8 6 0 3.733033 -0.000000 -0.744925 9 8 0 4.841492 0.000000 0.033419 10 1 0 5.603802 0.000000 -0.566889 11 8 0 3.784735 -0.000000 -1.950068 12 1 0 3.403271 0.000000 1.980922 13 1 0 1.235970 0.000000 3.214935 14 7 0 -1.202078 -0.000000 2.148732 15 8 0 -2.232396 -0.000000 1.489370 16 8 0 -1.153288 0.000000 3.373005 17 1 0 -0.890213 -0.000000 -0.494496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388950 0.000000 3 C 2.431972 1.388009 0.000000 4 C 2.795336 2.386730 1.386640 0.000000 5 C 2.411773 2.752991 2.411662 1.396872 0.000000 6 C 1.385307 2.385306 2.793278 2.420764 1.396340 7 H 2.150255 3.375918 3.874765 3.393343 2.140816 8 C 3.756212 4.243141 3.792085 2.526454 1.490821 9 O 4.784839 4.957377 4.147226 2.760643 2.373160 10 H 5.578674 5.868036 5.110304 3.724705 3.194490 11 O 4.219128 5.004098 4.799163 3.638470 2.389776 12 H 3.876060 3.370979 2.142529 1.080752 2.150328 13 H 3.400568 2.139726 1.080155 2.158868 3.401563 14 N 2.468386 1.477851 2.468419 3.736505 4.230842 15 O 2.717161 2.313898 3.557808 4.699495 4.917807 16 O 3.559549 2.314903 2.717824 4.103261 4.918889 17 H 1.080217 2.141216 3.400867 3.875224 3.401541 6 7 8 9 10 6 C 0.000000 7 H 1.081697 0.000000 8 C 2.472935 2.642424 0.000000 9 O 3.646041 3.973966 1.354437 0.000000 10 H 4.343136 4.475230 1.879221 0.970302 0.000000 11 O 2.834670 2.508654 1.206252 2.247433 2.285211 12 H 3.398664 4.281238 2.745721 2.421002 3.366553 13 H 3.873087 4.954690 4.681433 4.808517 5.777555 14 N 3.734696 4.615591 5.720890 6.403069 7.327660 15 O 4.101178 4.774650 6.370119 7.222166 8.101493 16 O 4.699079 5.664165 6.390108 6.862231 7.821830 17 H 2.158044 2.506257 4.630024 5.755965 6.494418 11 12 13 14 15 11 O 0.000000 12 H 3.949456 0.000000 13 H 5.759640 2.493988 0.000000 14 N 6.455112 4.608405 2.660991 0.000000 15 O 6.930772 5.657063 3.873905 1.223238 0.000000 16 O 7.260797 4.764464 2.394481 1.225245 2.170842 17 H 4.896308 4.955976 4.275574 2.661563 2.395241 16 17 16 O 0.000000 17 H 3.876438 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 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 -1.242606 -0.714878 0.000000 2 6 0 -0.034745 -1.400628 0.000000 3 6 0 1.189168 -0.745949 -0.000000 4 6 0 1.202082 0.640631 -0.000000 5 6 0 0.000000 1.352144 -0.000000 6 6 0 -1.218501 0.670219 0.000000 7 1 0 -2.137884 1.240135 0.000000 8 6 0 -0.036743 2.842512 -0.000000 9 8 0 1.197068 3.401270 -0.000000 10 1 0 1.067728 4.362913 -0.000000 11 8 0 -1.048206 3.499769 -0.000000 12 1 0 2.142823 1.172638 -0.000000 13 1 0 2.103501 -1.321040 -0.000000 14 7 0 -0.054196 -2.878351 0.000000 15 8 0 -1.145822 -3.430315 0.000000 16 8 0 1.024833 -3.458800 0.000000 17 1 0 -2.171718 -1.265894 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0038075 0.4732686 0.4088515 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 277 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 253 symmetry adapted basis functions of A' symmetry. There are 101 symmetry adapted basis functions of A" symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 652.3589107958 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 354 RedAO= T EigKep= 1.32D-06 NBF= 253 101 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 253 101 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262238/Gau-224304.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000594 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -625.525526944 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0036 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 -0.000221744 -0.000000000 0.000020907 2 6 0.000485134 -0.000000000 -0.000486025 3 6 -0.000454258 -0.000000000 0.000202798 4 6 0.000362244 0.000000000 -0.000112744 5 6 0.000187187 0.000000000 -0.000078668 6 6 -0.000060779 -0.000000000 -0.000075694 7 1 0.000051971 0.000000000 -0.000010310 8 6 0.000236520 0.000000000 0.000115702 9 8 -0.000264324 -0.000000000 -0.000910397 10 1 -0.000294750 0.000000000 0.000213952 11 8 0.000324398 0.000000000 0.000644237 12 1 0.000043531 0.000000000 -0.000001681 13 1 0.000005422 0.000000000 0.000039994 14 7 0.000403246 0.000000000 0.001727786 15 8 -0.000690546 -0.000000000 -0.000368025 16 8 -0.000099927 -0.000000000 -0.000964344 17 1 -0.000013325 0.000000000 0.000042511 ------------------------------------------------------------------- Cartesian Forces: Max 0.001727786 RMS 0.000378143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000967314 RMS 0.000226533 Search for a local minimum. Step number 6 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.23D-04 DEPred=-1.13D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 1.4270D+00 8.2695D-02 Trust test= 1.09D+00 RLast= 2.76D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00280 0.00369 Eigenvalues --- 0.01266 0.01346 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15716 Eigenvalues --- 0.15987 0.16000 0.16005 0.16534 0.21682 Eigenvalues --- 0.22342 0.23242 0.24387 0.24902 0.25007 Eigenvalues --- 0.25075 0.25291 0.28519 0.28857 0.30700 Eigenvalues --- 0.34797 0.34805 0.34812 0.34834 0.36975 Eigenvalues --- 0.38342 0.38564 0.41183 0.41646 0.41776 Eigenvalues --- 0.41879 0.47733 0.61365 0.76938 0.88715 RFO step: Lambda=-8.64482412D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.08235. Iteration 1 RMS(Cart)= 0.00099800 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.00D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62473 0.00001 -0.00004 -0.00005 -0.00009 2.62465 R2 2.61785 0.00024 0.00008 0.00047 0.00055 2.61840 R3 2.04131 -0.00001 -0.00000 -0.00006 -0.00006 2.04126 R4 2.62296 -0.00004 -0.00000 -0.00021 -0.00021 2.62275 R5 2.79273 0.00053 0.00048 0.00195 0.00244 2.79517 R6 2.62037 0.00037 0.00010 0.00080 0.00090 2.62127 R7 2.04120 0.00004 -0.00001 0.00013 0.00012 2.04132 R8 2.63971 0.00003 -0.00003 0.00004 0.00001 2.63972 R9 2.04232 0.00004 0.00002 0.00009 0.00011 2.04243 R10 2.63870 0.00022 0.00005 0.00051 0.00056 2.63926 R11 2.81724 -0.00003 -0.00016 0.00000 -0.00016 2.81709 R12 2.04411 0.00001 0.00000 0.00002 0.00003 2.04414 R13 2.55952 -0.00086 -0.00051 -0.00198 -0.00249 2.55703 R14 2.27949 -0.00063 0.00014 -0.00088 -0.00074 2.27874 R15 1.83360 -0.00036 -0.00009 -0.00071 -0.00079 1.83281 R16 2.31159 0.00078 0.00041 0.00101 0.00142 2.31300 R17 2.31538 -0.00097 -0.00061 -0.00123 -0.00184 2.31354 A1 2.06976 -0.00007 -0.00011 -0.00037 -0.00048 2.06928 A2 2.08993 -0.00001 -0.00009 -0.00003 -0.00013 2.08981 A3 2.12350 0.00008 0.00020 0.00040 0.00061 2.12410 A4 2.13405 0.00010 0.00016 0.00038 0.00054 2.13459 A5 2.07399 0.00016 -0.00008 0.00088 0.00080 2.07480 A6 2.07514 -0.00026 -0.00008 -0.00126 -0.00134 2.07380 A7 2.07129 0.00001 -0.00009 0.00005 -0.00003 2.07126 A8 2.08896 0.00000 0.00002 0.00008 0.00010 2.08906 A9 2.12293 -0.00001 0.00007 -0.00014 -0.00006 2.12287 A10 2.09593 -0.00005 -0.00001 -0.00023 -0.00024 2.09569 A11 2.09479 0.00005 -0.00000 0.00022 0.00021 2.09500 A12 2.09247 0.00000 0.00001 0.00001 0.00003 2.09250 A13 2.09693 -0.00002 0.00004 -0.00004 -0.00000 2.09693 A14 2.12989 -0.00013 0.00009 -0.00060 -0.00051 2.12938 A15 2.05636 0.00016 -0.00013 0.00064 0.00051 2.05688 A16 2.09841 0.00004 0.00001 0.00020 0.00021 2.09863 A17 2.10831 0.00003 0.00013 0.00018 0.00031 2.10862 A18 2.07646 -0.00007 -0.00014 -0.00038 -0.00052 2.07594 A19 1.97139 0.00018 -0.00039 0.00120 0.00081 1.97219 A20 2.17169 0.00031 0.00015 0.00107 0.00122 2.17291 A21 2.14011 -0.00049 0.00024 -0.00227 -0.00203 2.13808 A22 1.86234 -0.00003 -0.00147 0.00092 -0.00055 1.86179 A23 2.05210 0.00005 -0.00095 0.00054 -0.00041 2.05169 A24 2.05117 0.00005 0.00022 0.00031 0.00053 2.05170 A25 2.17991 -0.00010 0.00073 -0.00085 -0.00012 2.17979 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000967 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.005220 0.001800 NO RMS Displacement 0.000998 0.001200 YES Predicted change in Energy=-5.048768D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056290 -0.000000 0.024839 2 6 0 0.080227 -0.000000 1.413537 3 6 0 1.265934 0.000000 2.134897 4 6 0 2.467090 0.000000 1.441123 5 6 0 2.468644 0.000000 0.044246 6 6 0 1.261678 -0.000000 -0.658482 7 1 0 1.285590 -0.000000 -1.739928 8 6 0 3.733681 -0.000000 -0.744414 9 8 0 4.841264 0.000000 0.032883 10 1 0 5.602757 0.000000 -0.567783 11 8 0 3.787498 -0.000000 -1.949071 12 1 0 3.403521 0.000000 1.980794 13 1 0 1.235371 0.000000 3.214684 14 7 0 -1.202489 -0.000000 2.150079 15 8 0 -2.233847 -0.000000 1.490951 16 8 0 -1.153125 0.000000 3.373355 17 1 0 -0.890742 -0.000000 -0.494711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388904 0.000000 3 C 2.432197 1.387898 0.000000 4 C 2.796036 2.387023 1.387118 0.000000 5 C 2.412432 2.753088 2.411915 1.396878 0.000000 6 C 1.385600 2.385181 2.793382 2.421025 1.396637 7 H 2.150717 3.375980 3.874875 3.393381 2.140770 8 C 3.756987 4.243168 3.792124 2.526030 1.490739 9 O 4.784981 4.957185 4.147463 2.760407 2.372647 10 H 5.578037 5.867194 5.110041 3.723992 3.193312 11 O 4.221165 5.005096 4.799696 3.638255 2.390123 12 H 3.876818 3.371360 2.143135 1.080808 2.150398 13 H 3.400786 2.139741 1.080220 2.159317 3.401858 14 N 2.470055 1.479140 2.468470 3.737436 4.232228 15 O 2.719230 2.315369 3.558530 4.701202 4.919998 16 O 3.560231 2.315609 2.717651 4.103593 4.919368 17 H 1.080186 2.141072 3.400895 3.875886 3.402345 6 7 8 9 10 6 C 0.000000 7 H 1.081711 0.000000 8 C 2.473496 2.642762 0.000000 9 O 3.645741 3.973119 1.353120 0.000000 10 H 4.342027 4.473461 1.877404 0.969882 0.000000 11 O 2.836439 2.510634 1.205858 2.244675 2.281036 12 H 3.399010 4.281285 2.745135 2.421045 3.366286 13 H 3.873255 4.954867 4.681454 4.808984 5.777640 14 N 3.736326 4.617651 5.722226 6.403864 7.327902 15 O 4.103506 4.777554 6.372460 7.223792 8.102516 16 O 4.699679 5.665069 6.390375 6.862322 7.821414 17 H 2.158642 2.507387 4.631159 5.756236 6.493911 11 12 13 14 15 11 O 0.000000 12 H 3.948579 0.000000 13 H 5.760010 2.494667 0.000000 14 N 6.457786 4.609120 2.660178 0.000000 15 O 6.934721 5.658610 3.873852 1.223989 0.000000 16 O 7.262092 4.764688 2.393761 1.224272 2.170577 17 H 4.899091 4.956694 4.275508 2.663099 2.397245 16 17 16 O 0.000000 17 H 3.876955 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 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 -1.243623 -0.714667 -0.000000 2 6 0 -0.035773 -1.400343 0.000000 3 6 0 1.188368 -0.746324 0.000000 4 6 0 1.201928 0.640728 0.000000 5 6 0 0.000000 1.352512 -0.000000 6 6 0 -1.218910 0.670712 -0.000000 7 1 0 -2.137880 1.241320 -0.000000 8 6 0 -0.035649 2.842825 -0.000000 9 8 0 1.196921 3.401130 0.000000 10 1 0 1.067037 4.362276 -0.000000 11 8 0 -1.045493 3.501845 -0.000000 12 1 0 2.142852 1.172526 0.000000 13 1 0 2.102526 -1.321814 0.000000 14 7 0 -0.053990 -2.879371 0.000000 15 8 0 -1.146047 -3.432146 0.000000 16 8 0 1.024364 -3.459022 0.000000 17 1 0 -2.172615 -1.265826 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0055725 0.4730166 0.4086961 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 277 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 253 symmetry adapted basis functions of A' symmetry. There are 101 symmetry adapted basis functions of A" symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 652.3201889235 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 354 RedAO= T EigKep= 1.31D-06 NBF= 253 101 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 253 101 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262238/Gau-224304.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000106 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') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -625.525531266 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0036 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 -0.000014278 0.000000000 0.000019450 2 6 0.000118060 0.000000000 -0.000054808 3 6 -0.000078596 -0.000000000 0.000032724 4 6 0.000040515 0.000000000 0.000003396 5 6 -0.000077660 -0.000000000 -0.000056842 6 6 -0.000023082 0.000000000 0.000056585 7 1 0.000004848 -0.000000000 -0.000013281 8 6 -0.000055662 0.000000000 0.000197730 9 8 0.000115353 0.000000000 0.000173845 10 1 0.000065511 0.000000000 0.000013357 11 8 -0.000119173 -0.000000000 -0.000331662 12 1 -0.000004540 -0.000000000 -0.000003714 13 1 0.000009345 -0.000000000 -0.000006826 14 7 -0.000040423 0.000000000 0.000113714 15 8 0.000053523 -0.000000000 -0.000043395 16 8 0.000023032 -0.000000000 -0.000092317 17 1 -0.000016774 -0.000000000 -0.000007956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331662 RMS 0.000074478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326203 RMS 0.000061454 Search for a local minimum. Step number 7 out of a maximum of 86 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 2 3 4 5 6 7 DE= -4.32D-06 DEPred=-5.05D-06 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 5.63D-03 DXNew= 1.4270D+00 1.6892D-02 Trust test= 8.56D-01 RLast= 5.63D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00280 0.00369 Eigenvalues --- 0.01266 0.01346 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15691 Eigenvalues --- 0.15977 0.16000 0.16002 0.16853 0.20135 Eigenvalues --- 0.22137 0.23126 0.24482 0.24799 0.24993 Eigenvalues --- 0.25284 0.25690 0.28256 0.28773 0.33704 Eigenvalues --- 0.34800 0.34809 0.34822 0.34895 0.37283 Eigenvalues --- 0.38306 0.38447 0.41424 0.41751 0.41784 Eigenvalues --- 0.42951 0.46783 0.59534 0.81937 0.87576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-6.33663749D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91948 0.08052 Iteration 1 RMS(Cart)= 0.00031790 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.73D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62465 -0.00005 0.00001 -0.00014 -0.00014 2.62451 R2 2.61840 -0.00006 -0.00004 -0.00009 -0.00013 2.61827 R3 2.04126 0.00002 0.00000 0.00003 0.00004 2.04129 R4 2.62275 -0.00005 0.00002 -0.00016 -0.00014 2.62260 R5 2.79517 -0.00004 -0.00020 0.00018 -0.00002 2.79515 R6 2.62127 -0.00000 -0.00007 0.00009 0.00002 2.62129 R7 2.04132 -0.00001 -0.00001 -0.00000 -0.00001 2.04131 R8 2.63972 0.00000 -0.00000 -0.00000 -0.00000 2.63971 R9 2.04243 -0.00001 -0.00001 -0.00000 -0.00001 2.04242 R10 2.63926 -0.00003 -0.00005 0.00000 -0.00004 2.63922 R11 2.81709 -0.00002 0.00001 -0.00012 -0.00011 2.81698 R12 2.04414 0.00001 -0.00000 0.00003 0.00003 2.04417 R13 2.55703 0.00026 0.00020 0.00036 0.00056 2.55758 R14 2.27874 0.00033 0.00006 0.00029 0.00035 2.27909 R15 1.83281 0.00004 0.00006 -0.00002 0.00004 1.83285 R16 2.31300 -0.00002 -0.00011 0.00018 0.00006 2.31307 R17 2.31354 -0.00009 0.00015 -0.00043 -0.00028 2.31325 A1 2.06928 -0.00003 0.00004 -0.00021 -0.00017 2.06911 A2 2.08981 0.00001 0.00001 0.00005 0.00006 2.08987 A3 2.12410 0.00002 -0.00005 0.00016 0.00011 2.12421 A4 2.13459 0.00008 -0.00004 0.00038 0.00033 2.13492 A5 2.07480 -0.00008 -0.00006 -0.00020 -0.00026 2.07454 A6 2.07380 0.00000 0.00011 -0.00018 -0.00007 2.07373 A7 2.07126 -0.00004 0.00000 -0.00018 -0.00017 2.07108 A8 2.08906 0.00003 -0.00001 0.00015 0.00015 2.08920 A9 2.12287 0.00001 0.00001 0.00002 0.00003 2.12290 A10 2.09569 -0.00003 0.00002 -0.00012 -0.00010 2.09559 A11 2.09500 0.00001 -0.00002 0.00008 0.00006 2.09506 A12 2.09250 0.00001 -0.00000 0.00004 0.00004 2.09254 A13 2.09693 0.00003 0.00000 0.00014 0.00014 2.09707 A14 2.12938 -0.00004 0.00004 -0.00021 -0.00017 2.12921 A15 2.05688 0.00001 -0.00004 0.00007 0.00003 2.05691 A16 2.09863 -0.00001 -0.00002 -0.00001 -0.00003 2.09860 A17 2.10862 0.00001 -0.00002 0.00008 0.00006 2.10868 A18 2.07594 -0.00000 0.00004 -0.00007 -0.00003 2.07591 A19 1.97219 -0.00004 -0.00006 -0.00007 -0.00013 1.97206 A20 2.17291 -0.00013 -0.00010 -0.00030 -0.00040 2.17251 A21 2.13808 0.00017 0.00016 0.00036 0.00053 2.13861 A22 1.86179 0.00009 0.00004 0.00043 0.00047 1.86226 A23 2.05169 -0.00008 0.00003 -0.00034 -0.00030 2.05139 A24 2.05170 0.00001 -0.00004 0.00009 0.00005 2.05175 A25 2.17979 0.00007 0.00001 0.00024 0.00025 2.18005 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.001384 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-3.168325D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3889 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3856 -DE/DX = -0.0001 ! ! R3 R(1,17) 1.0802 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3879 -DE/DX = -0.0001 ! ! R5 R(2,14) 1.4791 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3871 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0802 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3969 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0808 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3966 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4907 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0817 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3531 -DE/DX = 0.0003 ! ! R14 R(8,11) 1.2059 -DE/DX = 0.0003 ! ! R15 R(9,10) 0.9699 -DE/DX = 0.0 ! ! R16 R(14,15) 1.224 -DE/DX = 0.0 ! ! R17 R(14,16) 1.2243 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 118.5609 -DE/DX = 0.0 ! ! A2 A(2,1,17) 119.737 -DE/DX = 0.0 ! ! A3 A(6,1,17) 121.7021 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.303 -DE/DX = 0.0001 ! ! A5 A(1,2,14) 118.8772 -DE/DX = -0.0001 ! ! A6 A(3,2,14) 118.8198 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.6743 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6942 -DE/DX = 0.0 ! ! A9 A(4,3,13) 121.6315 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.074 -DE/DX = 0.0 ! ! A11 A(3,4,12) 120.0347 -DE/DX = 0.0 ! ! A12 A(5,4,12) 119.8913 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1453 -DE/DX = 0.0 ! ! A14 A(4,5,8) 122.0044 -DE/DX = 0.0 ! ! A15 A(6,5,8) 117.8503 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2425 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.8151 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.9424 -DE/DX = 0.0 ! ! A19 A(5,8,9) 112.9984 -DE/DX = 0.0 ! ! A20 A(5,8,11) 124.4986 -DE/DX = -0.0001 ! ! A21 A(9,8,11) 122.5031 -DE/DX = 0.0002 ! ! A22 A(8,9,10) 106.6726 -DE/DX = 0.0001 ! ! A23 A(2,14,15) 117.5532 -DE/DX = -0.0001 ! ! A24 A(2,14,16) 117.5538 -DE/DX = 0.0 ! ! A25 A(15,14,16) 124.893 -DE/DX = 0.0001 ! ! 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(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) 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(17,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(17,1,6,7) 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(1,2,14,15) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) 180.0 -DE/DX = 0.0 ! ! D15 D(3,2,14,15) 180.0 -DE/DX = 0.0 ! ! D16 D(3,2,14,16) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,12) 180.0 -DE/DX = 0.0 ! ! D19 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(12,4,5,8) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,8,11) 180.0 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(6,5,8,11) 0.0 -DE/DX = 0.0 ! ! D33 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D34 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 0.056290 -0.000000 0.024839 2 6 0 0.080227 -0.000000 1.413537 3 6 0 1.265934 0.000000 2.134897 4 6 0 2.467090 0.000000 1.441123 5 6 0 2.468644 0.000000 0.044246 6 6 0 1.261678 -0.000000 -0.658482 7 1 0 1.285590 -0.000000 -1.739928 8 6 0 3.733681 -0.000000 -0.744414 9 8 0 4.841264 0.000000 0.032883 10 1 0 5.602757 0.000000 -0.567783 11 8 0 3.787498 -0.000000 -1.949071 12 1 0 3.403521 0.000000 1.980794 13 1 0 1.235371 0.000000 3.214684 14 7 0 -1.202489 -0.000000 2.150079 15 8 0 -2.233847 -0.000000 1.490951 16 8 0 -1.153125 0.000000 3.373355 17 1 0 -0.890742 -0.000000 -0.494711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388904 0.000000 3 C 2.432197 1.387898 0.000000 4 C 2.796036 2.387023 1.387118 0.000000 5 C 2.412432 2.753088 2.411915 1.396878 0.000000 6 C 1.385600 2.385181 2.793382 2.421025 1.396637 7 H 2.150717 3.375980 3.874875 3.393381 2.140770 8 C 3.756987 4.243168 3.792124 2.526030 1.490739 9 O 4.784981 4.957185 4.147463 2.760407 2.372647 10 H 5.578037 5.867194 5.110041 3.723992 3.193312 11 O 4.221165 5.005096 4.799696 3.638255 2.390123 12 H 3.876818 3.371360 2.143135 1.080808 2.150398 13 H 3.400786 2.139741 1.080220 2.159317 3.401858 14 N 2.470055 1.479140 2.468470 3.737436 4.232228 15 O 2.719230 2.315369 3.558530 4.701202 4.919998 16 O 3.560231 2.315609 2.717651 4.103593 4.919368 17 H 1.080186 2.141072 3.400895 3.875886 3.402345 6 7 8 9 10 6 C 0.000000 7 H 1.081711 0.000000 8 C 2.473496 2.642762 0.000000 9 O 3.645741 3.973119 1.353120 0.000000 10 H 4.342027 4.473461 1.877404 0.969882 0.000000 11 O 2.836439 2.510634 1.205858 2.244675 2.281036 12 H 3.399010 4.281285 2.745135 2.421045 3.366286 13 H 3.873255 4.954867 4.681454 4.808984 5.777640 14 N 3.736326 4.617651 5.722226 6.403864 7.327902 15 O 4.103506 4.777554 6.372460 7.223792 8.102516 16 O 4.699679 5.665069 6.390375 6.862322 7.821414 17 H 2.158642 2.507387 4.631159 5.756236 6.493911 11 12 13 14 15 11 O 0.000000 12 H 3.948579 0.000000 13 H 5.760010 2.494667 0.000000 14 N 6.457786 4.609120 2.660178 0.000000 15 O 6.934721 5.658610 3.873852 1.223989 0.000000 16 O 7.262092 4.764688 2.393761 1.224272 2.170577 17 H 4.899091 4.956694 4.275508 2.663099 2.397245 16 17 16 O 0.000000 17 H 3.876955 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 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 -1.243623 -0.714667 0.000000 2 6 0 -0.035773 -1.400343 0.000000 3 6 0 1.188368 -0.746324 0.000000 4 6 0 1.201928 0.640728 -0.000000 5 6 0 0.000000 1.352512 -0.000000 6 6 0 -1.218910 0.670712 -0.000000 7 1 0 -2.137880 1.241320 -0.000000 8 6 0 -0.035649 2.842825 -0.000000 9 8 0 1.196921 3.401130 -0.000000 10 1 0 1.067037 4.362276 -0.000000 11 8 0 -1.045493 3.501845 -0.000000 12 1 0 2.142852 1.172526 -0.000000 13 1 0 2.102526 -1.321814 0.000000 14 7 0 -0.053990 -2.879371 0.000000 15 8 0 -1.146047 -3.432146 0.000000 16 8 0 1.024364 -3.459022 0.000000 17 1 0 -2.172615 -1.265826 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0055725 0.4730166 0.4086961 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19916 -19.17623 -19.17613 -19.14102 -14.57070 Alpha occ. eigenvalues -- -10.33571 -10.26192 -10.23128 -10.22214 -10.22152 Alpha occ. eigenvalues -- -10.22114 -10.21891 -1.25211 -1.14030 -1.07925 Alpha occ. eigenvalues -- -1.05058 -0.91891 -0.84023 -0.79871 -0.74901 Alpha occ. eigenvalues -- -0.67193 -0.65622 -0.61473 -0.58687 -0.55701 Alpha occ. eigenvalues -- -0.55488 -0.53766 -0.51917 -0.49693 -0.48506 Alpha occ. eigenvalues -- -0.48468 -0.47126 -0.45471 -0.42219 -0.41380 Alpha occ. eigenvalues -- -0.39256 -0.35660 -0.33690 -0.33361 -0.31797 Alpha occ. eigenvalues -- -0.31376 -0.30820 -0.30197 Alpha virt. eigenvalues -- -0.12337 -0.06092 -0.05463 -0.01543 0.00296 Alpha virt. eigenvalues -- 0.01623 0.02215 0.02864 0.03708 0.03731 Alpha virt. eigenvalues -- 0.04867 0.06948 0.07348 0.07553 0.07589 Alpha virt. eigenvalues -- 0.07967 0.10859 0.11673 0.11832 0.12586 Alpha virt. eigenvalues -- 0.12756 0.12934 0.13526 0.13853 0.14365 Alpha virt. eigenvalues -- 0.14714 0.15710 0.16775 0.17618 0.17684 Alpha virt. eigenvalues -- 0.17832 0.18927 0.19550 0.20093 0.20196 Alpha virt. eigenvalues -- 0.20643 0.20929 0.21254 0.21810 0.22466 Alpha virt. eigenvalues -- 0.22736 0.23074 0.24311 0.24966 0.25321 Alpha virt. eigenvalues -- 0.26194 0.27583 0.27646 0.27703 0.28613 Alpha virt. eigenvalues -- 0.28817 0.29943 0.30497 0.30660 0.31012 Alpha virt. eigenvalues -- 0.32021 0.33119 0.35004 0.36376 0.36592 Alpha virt. eigenvalues -- 0.40086 0.40578 0.41262 0.43032 0.43338 Alpha virt. eigenvalues -- 0.44610 0.45483 0.45697 0.46590 0.49027 Alpha virt. eigenvalues -- 0.49754 0.49824 0.50277 0.52415 0.54011 Alpha virt. eigenvalues -- 0.54339 0.56421 0.56428 0.57149 0.58355 Alpha virt. eigenvalues -- 0.58903 0.59278 0.59780 0.61671 0.62093 Alpha virt. eigenvalues -- 0.62897 0.65453 0.65833 0.67072 0.67812 Alpha virt. eigenvalues -- 0.68370 0.70025 0.72053 0.72626 0.73212 Alpha virt. eigenvalues -- 0.75492 0.76454 0.78687 0.79484 0.79971 Alpha virt. eigenvalues -- 0.80068 0.81848 0.82932 0.83337 0.83817 Alpha virt. eigenvalues -- 0.87126 0.88991 0.89595 0.90099 0.95913 Alpha virt. eigenvalues -- 0.96444 0.98980 0.99961 1.00368 1.02062 Alpha virt. eigenvalues -- 1.02425 1.03516 1.05694 1.06464 1.08283 Alpha virt. eigenvalues -- 1.08772 1.10831 1.11872 1.12194 1.12969 Alpha virt. eigenvalues -- 1.14238 1.14351 1.15388 1.16904 1.18012 Alpha virt. eigenvalues -- 1.19642 1.20373 1.20981 1.23561 1.25442 Alpha virt. eigenvalues -- 1.25954 1.28330 1.28462 1.29712 1.29943 Alpha virt. eigenvalues -- 1.30206 1.33341 1.33514 1.34852 1.37329 Alpha virt. eigenvalues -- 1.45306 1.47539 1.49580 1.50262 1.50850 Alpha virt. eigenvalues -- 1.52279 1.53142 1.55638 1.56274 1.60148 Alpha virt. eigenvalues -- 1.62612 1.62630 1.63980 1.65621 1.70323 Alpha virt. eigenvalues -- 1.73211 1.74613 1.74948 1.75458 1.76453 Alpha virt. eigenvalues -- 1.79436 1.80947 1.81815 1.84028 1.86769 Alpha virt. eigenvalues -- 1.89155 1.90571 1.91881 1.94828 2.00453 Alpha virt. eigenvalues -- 2.02854 2.05681 2.06338 2.14298 2.18096 Alpha virt. eigenvalues -- 2.19327 2.26212 2.29119 2.30778 2.34609 Alpha virt. eigenvalues -- 2.41700 2.49534 2.52141 2.52439 2.57906 Alpha virt. eigenvalues -- 2.59403 2.60015 2.60594 2.66319 2.67159 Alpha virt. eigenvalues -- 2.70189 2.71567 2.73718 2.74944 2.77283 Alpha virt. eigenvalues -- 2.77719 2.79495 2.83574 2.84182 2.85950 Alpha virt. eigenvalues -- 2.89474 2.93710 3.01095 3.04552 3.05171 Alpha virt. eigenvalues -- 3.07730 3.08637 3.08996 3.11336 3.16109 Alpha virt. eigenvalues -- 3.18116 3.24487 3.26308 3.27365 3.28506 Alpha virt. eigenvalues -- 3.33601 3.34886 3.35312 3.40422 3.42078 Alpha virt. eigenvalues -- 3.43890 3.43938 3.45920 3.48848 3.52339 Alpha virt. eigenvalues -- 3.54136 3.56409 3.56511 3.57535 3.57728 Alpha virt. eigenvalues -- 3.58775 3.61583 3.61933 3.63970 3.74133 Alpha virt. eigenvalues -- 3.74212 3.75345 3.78070 3.82716 3.84683 Alpha virt. eigenvalues -- 3.85387 3.90881 3.91878 3.95680 3.98758 Alpha virt. eigenvalues -- 4.02228 4.06387 4.09971 4.11782 4.28702 Alpha virt. eigenvalues -- 4.41220 4.52031 4.60702 4.63090 4.78916 Alpha virt. eigenvalues -- 4.79896 4.79958 4.81403 4.93699 4.99803 Alpha virt. eigenvalues -- 5.01095 5.02786 5.02820 5.03951 5.10153 Alpha virt. eigenvalues -- 5.24034 5.28952 5.47020 5.50015 5.52164 Alpha virt. eigenvalues -- 5.83670 5.98184 6.11808 6.32859 6.70790 Alpha virt. eigenvalues -- 6.72518 6.72695 6.78399 6.80084 6.82451 Alpha virt. eigenvalues -- 6.86319 6.90853 6.93672 6.94533 6.99339 Alpha virt. eigenvalues -- 7.03114 7.05652 7.15288 7.16000 7.21638 Alpha virt. eigenvalues -- 7.25048 7.28218 7.29418 7.35869 23.66709 Alpha virt. eigenvalues -- 23.93571 24.02245 24.03230 24.12710 24.14222 Alpha virt. eigenvalues -- 24.16325 35.54726 49.91208 49.93386 50.02971 Alpha virt. eigenvalues -- 50.05514 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.806960 -0.419827 -1.634658 -2.308397 -0.031040 -0.981977 2 C -0.419827 11.205528 -0.229623 -0.956694 -1.904977 -0.760757 3 C -1.634658 -0.229623 12.186691 -3.402249 0.138287 -1.498896 4 C -2.308397 -0.956694 -3.402249 14.325248 -0.154464 -1.321713 5 C -0.031040 -1.904977 0.138287 -0.154464 8.078935 -0.040259 6 C -0.981977 -0.760757 -1.498896 -1.321713 -0.040259 10.738899 7 H -0.077409 0.034919 -0.008880 0.013474 -0.086339 0.467634 8 C 0.026624 -0.549809 -0.117416 -0.106626 -0.727043 0.059004 9 O -0.021610 0.019736 0.056927 -0.093938 0.240570 0.031556 10 H 0.007846 -0.004972 -0.010575 -0.022949 -0.081813 0.011419 11 O 0.105870 0.007104 0.039565 -0.001162 -0.045864 -0.101950 12 H 0.004702 0.032877 -0.042581 0.456840 -0.091912 -0.008311 13 H 0.003251 -0.094875 0.503380 -0.083790 0.030380 -0.007730 14 N -0.067639 0.081641 -0.104465 0.063012 -0.060641 0.051402 15 O 0.321335 -0.537332 0.001166 0.021114 0.068699 0.075554 16 O -0.009542 -0.549194 0.342786 0.077900 0.070265 0.019789 17 H 0.518221 -0.101784 0.006925 -0.003450 0.040511 -0.110821 7 8 9 10 11 12 1 C -0.077409 0.026624 -0.021610 0.007846 0.105870 0.004702 2 C 0.034919 -0.549809 0.019736 -0.004972 0.007104 0.032877 3 C -0.008880 -0.117416 0.056927 -0.010575 0.039565 -0.042581 4 C 0.013474 -0.106626 -0.093938 -0.022949 -0.001162 0.456840 5 C -0.086339 -0.727043 0.240570 -0.081813 -0.045864 -0.091912 6 C 0.467634 0.059004 0.031556 0.011419 -0.101950 -0.008311 7 H 0.518051 -0.000332 0.000522 -0.000068 0.006209 -0.000303 8 C -0.000332 6.315169 -0.012159 0.099190 0.310250 -0.011198 9 O 0.000522 -0.012159 8.043889 0.233511 -0.084755 0.009264 10 H -0.000068 0.099190 0.233511 0.435703 0.018277 -0.000638 11 O 0.006209 0.310250 -0.084755 0.018277 8.237135 0.000081 12 H -0.000303 -0.011198 0.009264 -0.000638 0.000081 0.529525 13 H 0.000073 0.003145 0.000047 -0.000003 -0.000002 -0.004312 14 N -0.000325 -0.002754 0.000002 0.000016 -0.000053 -0.000413 15 O 0.000136 0.007767 0.000018 0.000000 -0.000003 0.000020 16 O 0.000028 0.006926 -0.000013 -0.000000 0.000010 0.000132 17 H -0.004011 0.004898 0.000045 -0.000001 -0.000027 0.000064 13 14 15 16 17 1 C 0.003251 -0.067639 0.321335 -0.009542 0.518221 2 C -0.094875 0.081641 -0.537332 -0.549194 -0.101784 3 C 0.503380 -0.104465 0.001166 0.342786 0.006925 4 C -0.083790 0.063012 0.021114 0.077900 -0.003450 5 C 0.030380 -0.060641 0.068699 0.070265 0.040511 6 C -0.007730 0.051402 0.075554 0.019789 -0.110821 7 H 0.000073 -0.000325 0.000136 0.000028 -0.004011 8 C 0.003145 -0.002754 0.007767 0.006926 0.004898 9 O 0.000047 0.000002 0.000018 -0.000013 0.000045 10 H -0.000003 0.000016 0.000000 -0.000000 -0.000001 11 O -0.000002 -0.000053 -0.000003 0.000010 -0.000027 12 H -0.004312 -0.000413 0.000020 0.000132 0.000064 13 H 0.510041 -0.010133 0.000668 0.004671 -0.000234 14 N -0.010133 6.300940 0.413319 0.413010 -0.010297 15 O 0.000668 0.413319 7.811163 -0.052277 0.004493 16 O 0.004671 0.413010 -0.052277 7.812557 0.000587 17 H -0.000234 -0.010297 0.004493 0.000587 0.508759 Mulliken charges: 1 1 C -0.242711 2 C 0.728038 3 C -0.226385 4 C -0.502155 5 C 0.556704 6 C -0.622841 7 H 0.136621 8 C 0.694364 9 O -0.423612 10 H 0.315056 11 O -0.490686 12 H 0.126164 13 H 0.145421 14 N -0.066621 15 O -0.135841 16 O -0.137637 17 H 0.146120 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.096590 2 C 0.728038 3 C -0.080964 4 C -0.375991 5 C 0.556704 6 C -0.486221 8 C 0.694364 9 O -0.108556 11 O -0.490686 14 N -0.066621 15 O -0.135841 16 O -0.137637 Electronic spatial extent (au): = 2448.2370 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4325 Y= 3.3707 Z= -0.0000 Tot= 3.6625 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0922 YY= -81.6459 ZZ= -68.0472 XY= 6.9637 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8362 YY= -9.7174 ZZ= 3.8813 XY= 6.9637 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4601 YYY= 102.1142 ZZZ= -0.0000 XYY= 36.5462 XXY= -0.6708 XXZ= -0.0000 XZZ= -0.0558 YZZ= -3.0070 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -453.5634 YYYY= -2511.5599 ZZZZ= -68.4056 XXXY= -18.3473 XXXZ= -0.0000 YYYX= 142.9912 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -537.8204 XXZZ= -98.3977 YYZZ= -406.0533 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -7.7374 N-N= 6.523201889235D+02 E-N=-2.769045229201D+03 KE= 6.233062787174D+02 Symmetry A' KE= 5.995874100612D+02 Symmetry A" KE= 2.371886865613D+01 B after Tr= -0.046510 -0.000000 0.033007 Rot= 0.999996 0.000000 -0.002709 -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 N,2,B13,1,A12,6,D11,0 O,14,B14,2,A13,1,D12,0 O,14,B15,2,A14,1,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.38890377 B2=1.38789805 B3=1.3871185 B4=1.39687828 B5=1.38560009 B6=1.08171091 B7=1.49073878 B8=1.35311992 B9=0.96988191 B10=1.20585826 B11=1.0808085 B12=1.08022004 B13=1.47914019 B14=1.22398896 B15=1.22427196 B16=1.08018589 A1=122.30299475 A2=118.67431216 A3=120.07395103 A4=118.56089839 A5=120.81510066 A6=117.85028583 A7=112.99837253 A8=106.67259422 A9=124.49856285 A10=119.89132485 A11=121.63149214 A12=118.87716811 A13=117.55320073 A14=117.55380978 A15=119.73704591 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=0. D9=180. D10=180. D11=180. D12=0. D13=180. D14=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H5N1O4\ESSELMAN\23-Ma y-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C7H5O4N p-nitrobenzoic acid \\0,1\C,0.0562899015,0.,0.0248390667\C,0.0802268585,0.,1.4135365512\C, 1.2659336762,0.,2.1348966173\C,2.4670900215,0.,1.4411234873\C,2.468644 2364,0.,0.0442460714\C,1.2616779523,0.,-0.6584816948\H,1.285590441,0., -1.7399282699\C,3.7336805106,0.,-0.7444144003\O,4.8412643722,0.,0.0328 831579\H,5.602757222,0.,-0.5677827743\O,3.7874976899,0.,-1.949071137\H ,3.403521081,0.,1.9807936413\H,1.235370925,0.,3.2146842161\N,-1.202489 2884,0.,2.1500791372\O,-2.2338474374,0.,1.4909514159\O,-1.1531250467,0 .,3.3733554787\H,-0.8907421637,0.,-0.4947105647\\Version=ES64L-G16RevC .01\State=1-A'\HF=-625.5255313\RMSD=1.977e-09\RMSF=7.448e-05\Dipole=1. 4284444,0.,-0.1892212\Quadrupole=0.3008664,2.8856165,-3.1864829,0.,7.5 627029,0.\PG=CS [SG(C7H5N1O4)]\\@ The archive entry for this job was punched. GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 1 hours 4 minutes 14.2 seconds. Elapsed time: 0 days 0 hours 4 minutes 4.6 seconds. File lengths (MBytes): RWF= 81 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Fri May 23 20:41:43 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262238/Gau-224304.chk" --------------------------- C7H5O4N p-nitrobenzoic acid --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0562899015,0.,0.0248390667 C,0,0.0802268585,0.,1.4135365512 C,0,1.2659336762,0.,2.1348966173 C,0,2.4670900215,0.,1.4411234873 C,0,2.4686442364,0.,0.0442460714 C,0,1.2616779523,0.,-0.6584816948 H,0,1.285590441,0.,-1.7399282699 C,0,3.7336805106,0.,-0.7444144003 O,0,4.8412643722,0.,0.0328831579 H,0,5.602757222,0.,-0.5677827743 O,0,3.7874976899,0.,-1.949071137 H,0,3.403521081,0.,1.9807936413 H,0,1.235370925,0.,3.2146842161 N,0,-1.2024892884,0.,2.1500791372 O,0,-2.2338474374,0.,1.4909514159 O,0,-1.1531250467,0.,3.3733554787 H,0,-0.8907421637,0.,-0.4947105647 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3889 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3856 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0802 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3879 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.4791 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3871 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0802 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3969 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.0808 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3966 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4907 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0817 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3531 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.2059 calculate D2E/DX2 analytically ! ! R15 R(9,10) 0.9699 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.224 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.2243 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5609 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 119.737 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 121.7021 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.303 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 118.8772 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 118.8198 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.6743 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6942 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 121.6315 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.074 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 120.0347 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 119.8913 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.1453 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 122.0044 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 117.8503 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2425 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.8151 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.9424 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 112.9984 calculate D2E/DX2 analytically ! ! A20 A(5,8,11) 124.4986 calculate D2E/DX2 analytically ! ! A21 A(9,8,11) 122.5031 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 106.6726 calculate D2E/DX2 analytically ! ! A23 A(2,14,15) 117.5532 calculate D2E/DX2 analytically ! ! A24 A(2,14,16) 117.5538 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 124.893 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(17,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) 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(17,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,7) 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(1,2,14,15) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,16) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,2,14,15) 180.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,12) 180.0 calculate D2E/DX2 analytically ! ! D19 D(13,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(13,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(4,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D30 D(4,5,8,11) 180.0 calculate D2E/DX2 analytically ! ! D31 D(6,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D32 D(6,5,8,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(5,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D34 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 0.056290 0.000000 0.024839 2 6 0 0.080227 0.000000 1.413537 3 6 0 1.265934 -0.000000 2.134897 4 6 0 2.467090 -0.000000 1.441123 5 6 0 2.468644 -0.000000 0.044246 6 6 0 1.261678 0.000000 -0.658482 7 1 0 1.285590 0.000000 -1.739928 8 6 0 3.733681 -0.000000 -0.744414 9 8 0 4.841264 -0.000000 0.032883 10 1 0 5.602757 -0.000000 -0.567783 11 8 0 3.787498 -0.000000 -1.949071 12 1 0 3.403521 -0.000000 1.980794 13 1 0 1.235371 -0.000000 3.214684 14 7 0 -1.202489 0.000000 2.150079 15 8 0 -2.233847 0.000000 1.490951 16 8 0 -1.153125 0.000000 3.373355 17 1 0 -0.890742 0.000000 -0.494711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388904 0.000000 3 C 2.432197 1.387898 0.000000 4 C 2.796036 2.387023 1.387118 0.000000 5 C 2.412432 2.753088 2.411915 1.396878 0.000000 6 C 1.385600 2.385181 2.793382 2.421025 1.396637 7 H 2.150717 3.375980 3.874875 3.393381 2.140770 8 C 3.756987 4.243168 3.792124 2.526030 1.490739 9 O 4.784981 4.957185 4.147463 2.760407 2.372647 10 H 5.578037 5.867194 5.110041 3.723992 3.193312 11 O 4.221165 5.005096 4.799696 3.638255 2.390123 12 H 3.876818 3.371360 2.143135 1.080808 2.150398 13 H 3.400786 2.139741 1.080220 2.159317 3.401858 14 N 2.470055 1.479140 2.468470 3.737436 4.232228 15 O 2.719230 2.315369 3.558530 4.701202 4.919998 16 O 3.560231 2.315609 2.717651 4.103593 4.919368 17 H 1.080186 2.141072 3.400895 3.875886 3.402345 6 7 8 9 10 6 C 0.000000 7 H 1.081711 0.000000 8 C 2.473496 2.642762 0.000000 9 O 3.645741 3.973119 1.353120 0.000000 10 H 4.342027 4.473461 1.877404 0.969882 0.000000 11 O 2.836439 2.510634 1.205858 2.244675 2.281036 12 H 3.399010 4.281285 2.745135 2.421045 3.366286 13 H 3.873255 4.954867 4.681454 4.808984 5.777640 14 N 3.736326 4.617651 5.722226 6.403864 7.327902 15 O 4.103506 4.777554 6.372460 7.223792 8.102516 16 O 4.699679 5.665069 6.390375 6.862322 7.821414 17 H 2.158642 2.507387 4.631159 5.756236 6.493911 11 12 13 14 15 11 O 0.000000 12 H 3.948579 0.000000 13 H 5.760010 2.494667 0.000000 14 N 6.457786 4.609120 2.660178 0.000000 15 O 6.934721 5.658610 3.873852 1.223989 0.000000 16 O 7.262092 4.764688 2.393761 1.224272 2.170577 17 H 4.899091 4.956694 4.275508 2.663099 2.397245 16 17 16 O 0.000000 17 H 3.876955 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 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 -1.243623 -0.714667 -0.000000 2 6 0 -0.035773 -1.400343 -0.000000 3 6 0 1.188368 -0.746324 -0.000000 4 6 0 1.201928 0.640728 0.000000 5 6 0 0.000000 1.352512 0.000000 6 6 0 -1.218910 0.670712 0.000000 7 1 0 -2.137880 1.241320 0.000000 8 6 0 -0.035649 2.842825 0.000000 9 8 0 1.196921 3.401130 0.000000 10 1 0 1.067037 4.362276 0.000000 11 8 0 -1.045493 3.501845 0.000000 12 1 0 2.142852 1.172526 0.000000 13 1 0 2.102526 -1.321814 -0.000000 14 7 0 -0.053990 -2.879371 -0.000000 15 8 0 -1.146047 -3.432146 -0.000000 16 8 0 1.024364 -3.459022 -0.000000 17 1 0 -2.172615 -1.265826 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0055725 0.4730166 0.4086961 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 277 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 253 symmetry adapted basis functions of A' symmetry. There are 101 symmetry adapted basis functions of A" symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 652.3201889235 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 354 RedAO= T EigKep= 1.31D-06 NBF= 253 101 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 253 101 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262238/Gau-224304.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -625.525531266 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 354 NBasis= 354 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 354 NOA= 43 NOB= 43 NVA= 311 NVB= 311 **** Warning!!: The largest alpha MO coefficient is 0.19117397D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=2995774692. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 2.48D-14 1.85D-09 XBig12= 1.96D+02 1.05D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.48D-14 1.85D-09 XBig12= 1.10D+02 3.59D+00. 51 vectors produced by pass 2 Test12= 2.48D-14 1.85D-09 XBig12= 1.43D+00 2.22D-01. 51 vectors produced by pass 3 Test12= 2.48D-14 1.85D-09 XBig12= 4.73D-03 7.52D-03. 51 vectors produced by pass 4 Test12= 2.48D-14 1.85D-09 XBig12= 1.86D-05 4.24D-04. 51 vectors produced by pass 5 Test12= 2.48D-14 1.85D-09 XBig12= 3.55D-08 2.71D-05. 29 vectors produced by pass 6 Test12= 2.48D-14 1.85D-09 XBig12= 5.49D-11 6.89D-07. 3 vectors produced by pass 7 Test12= 2.48D-14 1.85D-09 XBig12= 6.55D-14 2.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 338 with 54 vectors. Isotropic polarizability for W= 0.000000 107.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19916 -19.17623 -19.17613 -19.14102 -14.57070 Alpha occ. eigenvalues -- -10.33571 -10.26192 -10.23128 -10.22214 -10.22152 Alpha occ. eigenvalues -- -10.22114 -10.21891 -1.25211 -1.14030 -1.07925 Alpha occ. eigenvalues -- -1.05058 -0.91891 -0.84023 -0.79871 -0.74901 Alpha occ. eigenvalues -- -0.67193 -0.65622 -0.61473 -0.58687 -0.55701 Alpha occ. eigenvalues -- -0.55488 -0.53766 -0.51917 -0.49693 -0.48506 Alpha occ. eigenvalues -- -0.48468 -0.47126 -0.45471 -0.42219 -0.41380 Alpha occ. eigenvalues -- -0.39256 -0.35660 -0.33690 -0.33361 -0.31797 Alpha occ. eigenvalues -- -0.31376 -0.30820 -0.30197 Alpha virt. eigenvalues -- -0.12337 -0.06092 -0.05463 -0.01543 0.00296 Alpha virt. eigenvalues -- 0.01623 0.02215 0.02864 0.03708 0.03731 Alpha virt. eigenvalues -- 0.04867 0.06948 0.07348 0.07553 0.07589 Alpha virt. eigenvalues -- 0.07967 0.10859 0.11673 0.11832 0.12586 Alpha virt. eigenvalues -- 0.12756 0.12934 0.13526 0.13853 0.14365 Alpha virt. eigenvalues -- 0.14714 0.15710 0.16775 0.17618 0.17684 Alpha virt. eigenvalues -- 0.17832 0.18927 0.19550 0.20093 0.20196 Alpha virt. eigenvalues -- 0.20643 0.20929 0.21254 0.21810 0.22466 Alpha virt. eigenvalues -- 0.22736 0.23074 0.24311 0.24966 0.25321 Alpha virt. eigenvalues -- 0.26194 0.27583 0.27646 0.27703 0.28613 Alpha virt. eigenvalues -- 0.28817 0.29943 0.30497 0.30660 0.31012 Alpha virt. eigenvalues -- 0.32021 0.33119 0.35004 0.36376 0.36592 Alpha virt. eigenvalues -- 0.40086 0.40578 0.41262 0.43032 0.43338 Alpha virt. eigenvalues -- 0.44610 0.45483 0.45697 0.46590 0.49027 Alpha virt. eigenvalues -- 0.49754 0.49824 0.50277 0.52415 0.54011 Alpha virt. eigenvalues -- 0.54339 0.56421 0.56428 0.57149 0.58355 Alpha virt. eigenvalues -- 0.58903 0.59278 0.59780 0.61671 0.62093 Alpha virt. eigenvalues -- 0.62897 0.65453 0.65833 0.67072 0.67812 Alpha virt. eigenvalues -- 0.68370 0.70025 0.72053 0.72626 0.73212 Alpha virt. eigenvalues -- 0.75492 0.76454 0.78687 0.79484 0.79971 Alpha virt. eigenvalues -- 0.80068 0.81848 0.82932 0.83337 0.83817 Alpha virt. eigenvalues -- 0.87126 0.88991 0.89595 0.90099 0.95913 Alpha virt. eigenvalues -- 0.96444 0.98980 0.99961 1.00368 1.02062 Alpha virt. eigenvalues -- 1.02425 1.03516 1.05694 1.06464 1.08283 Alpha virt. eigenvalues -- 1.08772 1.10831 1.11872 1.12194 1.12969 Alpha virt. eigenvalues -- 1.14238 1.14351 1.15388 1.16904 1.18012 Alpha virt. eigenvalues -- 1.19642 1.20373 1.20981 1.23561 1.25442 Alpha virt. eigenvalues -- 1.25954 1.28330 1.28462 1.29712 1.29943 Alpha virt. eigenvalues -- 1.30206 1.33341 1.33514 1.34852 1.37329 Alpha virt. eigenvalues -- 1.45306 1.47539 1.49580 1.50262 1.50850 Alpha virt. eigenvalues -- 1.52279 1.53142 1.55638 1.56274 1.60148 Alpha virt. eigenvalues -- 1.62612 1.62630 1.63980 1.65621 1.70323 Alpha virt. eigenvalues -- 1.73211 1.74613 1.74948 1.75458 1.76453 Alpha virt. eigenvalues -- 1.79436 1.80947 1.81815 1.84028 1.86769 Alpha virt. eigenvalues -- 1.89155 1.90571 1.91881 1.94828 2.00453 Alpha virt. eigenvalues -- 2.02854 2.05681 2.06338 2.14298 2.18096 Alpha virt. eigenvalues -- 2.19327 2.26212 2.29119 2.30778 2.34609 Alpha virt. eigenvalues -- 2.41700 2.49534 2.52141 2.52439 2.57906 Alpha virt. eigenvalues -- 2.59403 2.60015 2.60594 2.66319 2.67159 Alpha virt. eigenvalues -- 2.70189 2.71567 2.73718 2.74944 2.77283 Alpha virt. eigenvalues -- 2.77719 2.79495 2.83574 2.84182 2.85950 Alpha virt. eigenvalues -- 2.89474 2.93710 3.01095 3.04552 3.05171 Alpha virt. eigenvalues -- 3.07730 3.08637 3.08996 3.11336 3.16109 Alpha virt. eigenvalues -- 3.18116 3.24487 3.26308 3.27365 3.28506 Alpha virt. eigenvalues -- 3.33601 3.34886 3.35312 3.40422 3.42078 Alpha virt. eigenvalues -- 3.43890 3.43938 3.45920 3.48848 3.52339 Alpha virt. eigenvalues -- 3.54136 3.56409 3.56511 3.57535 3.57728 Alpha virt. eigenvalues -- 3.58775 3.61583 3.61933 3.63970 3.74133 Alpha virt. eigenvalues -- 3.74212 3.75345 3.78070 3.82716 3.84683 Alpha virt. eigenvalues -- 3.85387 3.90881 3.91878 3.95680 3.98758 Alpha virt. eigenvalues -- 4.02228 4.06387 4.09971 4.11782 4.28702 Alpha virt. eigenvalues -- 4.41220 4.52031 4.60702 4.63090 4.78916 Alpha virt. eigenvalues -- 4.79896 4.79958 4.81403 4.93699 4.99803 Alpha virt. eigenvalues -- 5.01095 5.02786 5.02820 5.03951 5.10153 Alpha virt. eigenvalues -- 5.24034 5.28952 5.47020 5.50015 5.52164 Alpha virt. eigenvalues -- 5.83670 5.98184 6.11808 6.32859 6.70790 Alpha virt. eigenvalues -- 6.72518 6.72695 6.78399 6.80084 6.82451 Alpha virt. eigenvalues -- 6.86319 6.90853 6.93672 6.94533 6.99339 Alpha virt. eigenvalues -- 7.03114 7.05652 7.15288 7.16000 7.21638 Alpha virt. eigenvalues -- 7.25048 7.28218 7.29418 7.35869 23.66709 Alpha virt. eigenvalues -- 23.93571 24.02245 24.03230 24.12710 24.14222 Alpha virt. eigenvalues -- 24.16325 35.54726 49.91208 49.93386 50.02971 Alpha virt. eigenvalues -- 50.05514 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.806960 -0.419827 -1.634658 -2.308397 -0.031040 -0.981977 2 C -0.419827 11.205528 -0.229623 -0.956694 -1.904978 -0.760757 3 C -1.634658 -0.229623 12.186691 -3.402249 0.138287 -1.498896 4 C -2.308397 -0.956694 -3.402249 14.325248 -0.154464 -1.321713 5 C -0.031040 -1.904978 0.138287 -0.154464 8.078935 -0.040259 6 C -0.981977 -0.760757 -1.498896 -1.321713 -0.040259 10.738899 7 H -0.077409 0.034919 -0.008880 0.013474 -0.086339 0.467634 8 C 0.026624 -0.549809 -0.117416 -0.106626 -0.727043 0.059004 9 O -0.021610 0.019736 0.056927 -0.093938 0.240570 0.031556 10 H 0.007846 -0.004972 -0.010575 -0.022949 -0.081813 0.011419 11 O 0.105870 0.007104 0.039565 -0.001162 -0.045864 -0.101950 12 H 0.004702 0.032877 -0.042581 0.456840 -0.091912 -0.008311 13 H 0.003251 -0.094875 0.503380 -0.083790 0.030380 -0.007730 14 N -0.067639 0.081641 -0.104465 0.063012 -0.060641 0.051402 15 O 0.321335 -0.537332 0.001166 0.021114 0.068699 0.075554 16 O -0.009542 -0.549194 0.342786 0.077900 0.070265 0.019789 17 H 0.518221 -0.101784 0.006925 -0.003450 0.040511 -0.110821 7 8 9 10 11 12 1 C -0.077409 0.026624 -0.021610 0.007846 0.105870 0.004702 2 C 0.034919 -0.549809 0.019736 -0.004972 0.007104 0.032877 3 C -0.008880 -0.117416 0.056927 -0.010575 0.039565 -0.042581 4 C 0.013474 -0.106626 -0.093938 -0.022949 -0.001162 0.456840 5 C -0.086339 -0.727043 0.240570 -0.081813 -0.045864 -0.091912 6 C 0.467634 0.059004 0.031556 0.011419 -0.101950 -0.008311 7 H 0.518051 -0.000332 0.000522 -0.000068 0.006209 -0.000303 8 C -0.000332 6.315170 -0.012159 0.099190 0.310250 -0.011198 9 O 0.000522 -0.012159 8.043889 0.233511 -0.084755 0.009264 10 H -0.000068 0.099190 0.233511 0.435703 0.018277 -0.000638 11 O 0.006209 0.310250 -0.084755 0.018277 8.237135 0.000081 12 H -0.000303 -0.011198 0.009264 -0.000638 0.000081 0.529525 13 H 0.000073 0.003145 0.000047 -0.000003 -0.000002 -0.004312 14 N -0.000325 -0.002754 0.000002 0.000016 -0.000053 -0.000413 15 O 0.000136 0.007767 0.000018 0.000000 -0.000003 0.000020 16 O 0.000028 0.006926 -0.000013 -0.000000 0.000010 0.000132 17 H -0.004011 0.004898 0.000045 -0.000001 -0.000027 0.000064 13 14 15 16 17 1 C 0.003251 -0.067639 0.321335 -0.009542 0.518221 2 C -0.094875 0.081641 -0.537332 -0.549194 -0.101784 3 C 0.503380 -0.104465 0.001166 0.342786 0.006925 4 C -0.083790 0.063012 0.021114 0.077900 -0.003450 5 C 0.030380 -0.060641 0.068699 0.070265 0.040511 6 C -0.007730 0.051402 0.075554 0.019789 -0.110821 7 H 0.000073 -0.000325 0.000136 0.000028 -0.004011 8 C 0.003145 -0.002754 0.007767 0.006926 0.004898 9 O 0.000047 0.000002 0.000018 -0.000013 0.000045 10 H -0.000003 0.000016 0.000000 -0.000000 -0.000001 11 O -0.000002 -0.000053 -0.000003 0.000010 -0.000027 12 H -0.004312 -0.000413 0.000020 0.000132 0.000064 13 H 0.510041 -0.010133 0.000668 0.004671 -0.000234 14 N -0.010133 6.300940 0.413319 0.413010 -0.010297 15 O 0.000668 0.413319 7.811163 -0.052277 0.004493 16 O 0.004671 0.413010 -0.052277 7.812557 0.000587 17 H -0.000234 -0.010297 0.004493 0.000587 0.508759 Mulliken charges: 1 1 C -0.242711 2 C 0.728038 3 C -0.226385 4 C -0.502155 5 C 0.556704 6 C -0.622841 7 H 0.136621 8 C 0.694364 9 O -0.423612 10 H 0.315056 11 O -0.490685 12 H 0.126164 13 H 0.145421 14 N -0.066621 15 O -0.135841 16 O -0.137637 17 H 0.146120 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.096590 2 C 0.728038 3 C -0.080964 4 C -0.375991 5 C 0.556704 6 C -0.486221 8 C 0.694364 9 O -0.108556 11 O -0.490685 14 N -0.066621 15 O -0.135841 16 O -0.137637 APT charges: 1 1 C -0.040863 2 C -0.066712 3 C -0.048878 4 C -0.044950 5 C -0.150090 6 C -0.048087 7 H 0.088126 8 C 1.354458 9 O -0.752303 10 H 0.312723 11 O -0.806169 12 H 0.080079 13 H 0.105001 14 N 1.243013 15 O -0.664706 16 O -0.666638 17 H 0.105996 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.065133 2 C -0.066712 3 C 0.056123 4 C 0.035129 5 C -0.150090 6 C 0.040038 8 C 1.354458 9 O -0.439580 11 O -0.806169 14 N 1.243013 15 O -0.664706 16 O -0.666638 Electronic spatial extent (au): = 2448.2370 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4325 Y= 3.3707 Z= 0.0000 Tot= 3.6625 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0922 YY= -81.6459 ZZ= -68.0472 XY= 6.9637 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8362 YY= -9.7174 ZZ= 3.8813 XY= 6.9637 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4601 YYY= 102.1142 ZZZ= 0.0000 XYY= 36.5462 XXY= -0.6708 XXZ= 0.0000 XZZ= -0.0558 YZZ= -3.0070 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -453.5634 YYYY= -2511.5599 ZZZZ= -68.4056 XXXY= -18.3473 XXXZ= -0.0000 YYYX= 142.9911 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -537.8204 XXZZ= -98.3977 YYZZ= -406.0533 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -7.7374 N-N= 6.523201889235D+02 E-N=-2.769045228530D+03 KE= 6.233062782502D+02 Symmetry A' KE= 5.995874097553D+02 Symmetry A" KE= 2.371886849484D+01 Exact polarizability: 111.497 -0.235 156.522 0.000 0.000 54.851 Approx polarizability: 218.036 -5.482 223.535 0.000 0.000 86.864 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 --- -9.5059 -3.3476 -1.6395 -0.0007 -0.0005 -0.0005 Low frequencies --- 42.0212 64.3296 81.5038 Diagonal vibrational polarizability: 12.6623122 20.7000301 35.8648284 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 -- 41.9822 64.3279 81.5037 Red. masses -- 13.6867 6.0875 8.2810 Frc consts -- 0.0142 0.0148 0.0324 IR Inten -- 0.5652 0.5744 2.2588 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.00 -0.00 0.21 0.00 0.00 -0.25 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.18 3 6 0.00 -0.00 0.04 -0.00 0.00 -0.22 0.00 -0.00 -0.25 4 6 0.00 -0.00 0.07 -0.00 0.00 -0.22 -0.00 -0.00 -0.26 5 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.20 6 6 0.00 0.00 -0.08 -0.00 0.00 0.21 0.00 0.00 -0.27 7 1 0.00 0.00 -0.15 -0.00 0.00 0.36 -0.00 0.00 -0.25 8 6 -0.00 -0.00 -0.03 0.00 -0.00 -0.02 -0.00 0.00 0.08 9 8 -0.00 0.00 0.38 0.00 -0.00 0.29 -0.00 0.00 0.21 10 1 -0.00 0.00 0.31 0.00 -0.00 0.22 -0.00 0.00 0.44 11 8 -0.00 -0.00 -0.37 0.00 0.00 -0.27 -0.00 0.00 0.25 12 1 0.00 -0.00 0.14 -0.00 -0.00 -0.38 -0.00 -0.00 -0.25 13 1 0.00 -0.00 0.07 -0.00 0.00 -0.38 0.00 0.00 -0.22 14 7 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.10 15 8 -0.00 0.00 0.53 0.00 -0.00 -0.15 -0.00 -0.00 0.24 16 8 -0.00 -0.00 -0.52 0.00 0.00 0.16 0.00 -0.00 0.24 17 1 0.00 0.00 -0.07 -0.00 -0.00 0.37 0.00 0.00 -0.23 4 5 6 A' A" A' Frequencies -- 160.6491 246.5349 276.9423 Red. masses -- 9.0703 6.3586 6.8468 Frc consts -- 0.1379 0.2277 0.3094 IR Inten -- 2.2853 3.2688 2.2999 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.03 0.00 0.00 -0.00 -0.21 0.15 -0.12 0.00 2 6 0.14 -0.01 -0.00 0.00 -0.00 -0.34 0.22 0.01 0.00 3 6 0.17 -0.04 -0.00 0.00 -0.00 -0.21 0.16 0.13 0.00 4 6 0.21 -0.02 -0.00 -0.00 -0.00 0.18 -0.07 0.13 0.00 5 6 0.21 -0.01 0.00 -0.00 0.00 0.35 -0.17 -0.01 0.00 6 6 0.21 0.01 0.00 -0.00 -0.00 0.18 -0.09 -0.13 0.00 7 1 0.23 0.04 0.00 -0.00 -0.00 0.27 -0.17 -0.27 0.00 8 6 -0.03 -0.01 0.00 -0.00 0.00 0.12 -0.11 -0.01 -0.00 9 8 -0.18 0.29 -0.00 -0.00 0.00 -0.08 0.00 -0.25 -0.00 10 1 -0.42 0.26 -0.00 -0.00 0.00 -0.43 0.21 -0.22 -0.00 11 8 -0.20 -0.26 0.00 0.00 0.00 -0.12 0.01 0.17 -0.00 12 1 0.22 -0.04 -0.00 -0.00 0.00 0.29 -0.16 0.28 -0.00 13 1 0.16 -0.07 -0.00 0.00 0.00 -0.31 0.25 0.26 0.00 14 7 -0.08 -0.00 0.00 0.00 -0.00 -0.08 0.06 0.03 -0.00 15 8 -0.18 0.20 -0.00 -0.00 -0.00 0.12 -0.08 0.29 -0.00 16 8 -0.19 -0.20 0.00 0.00 -0.00 0.12 -0.08 -0.22 -0.00 17 1 0.16 0.06 0.00 0.00 -0.00 -0.31 0.24 -0.26 0.00 7 8 9 A' A" A" Frequencies -- 295.1686 420.4692 454.2038 Red. masses -- 12.7030 2.8921 3.2017 Frc consts -- 0.6521 0.3012 0.3892 IR Inten -- 0.3140 0.3681 14.0126 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.00 0.00 0.00 0.21 -0.00 -0.00 -0.08 2 6 0.03 -0.17 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.26 3 6 -0.04 -0.01 0.00 0.00 -0.00 -0.20 0.00 0.00 -0.10 4 6 -0.09 0.05 0.00 -0.00 -0.00 0.21 0.00 0.00 -0.09 5 6 -0.04 0.17 0.00 0.00 -0.00 -0.01 0.00 0.00 0.22 6 6 0.03 -0.00 0.00 0.00 0.00 -0.20 0.00 -0.00 -0.12 7 1 -0.05 -0.13 0.00 0.00 0.00 -0.43 0.00 -0.00 -0.42 8 6 -0.01 0.31 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.14 9 8 -0.01 0.34 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 10 1 -0.08 0.34 -0.00 0.00 -0.00 0.08 0.00 -0.00 -0.47 11 8 0.06 0.42 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.04 12 1 -0.05 -0.01 0.00 -0.00 -0.00 0.48 0.00 0.00 -0.37 13 1 0.04 0.11 0.00 0.00 -0.00 -0.44 -0.00 0.00 -0.39 14 7 0.01 -0.32 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.11 15 8 0.00 -0.32 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.05 16 8 -0.03 -0.40 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.05 17 1 0.04 0.00 0.00 0.00 0.00 0.47 -0.00 -0.00 -0.35 10 11 12 A' A' A' Frequencies -- 481.6817 506.1905 544.6610 Red. masses -- 7.9950 8.6469 6.0689 Frc consts -- 1.0929 1.3054 1.0607 IR Inten -- 13.2077 15.2439 0.0620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.15 0.00 0.08 -0.23 0.00 -0.16 0.07 0.00 2 6 -0.02 -0.05 0.00 0.05 -0.13 0.00 -0.16 -0.03 0.00 3 6 -0.10 -0.05 -0.00 0.11 -0.23 0.00 -0.17 -0.15 0.00 4 6 -0.20 -0.08 -0.00 0.08 -0.22 0.00 0.08 -0.15 0.00 5 6 -0.14 -0.09 -0.00 0.04 -0.13 0.00 0.13 -0.01 0.00 6 6 -0.22 -0.14 -0.00 0.09 -0.24 0.00 0.10 0.07 0.00 7 1 -0.26 -0.21 -0.00 0.06 -0.30 -0.00 0.20 0.23 0.00 8 6 0.22 -0.04 0.00 -0.10 0.05 -0.00 -0.11 0.04 -0.00 9 8 0.10 0.35 0.00 -0.14 0.08 -0.00 -0.10 -0.10 -0.00 10 1 -0.39 0.28 -0.00 -0.27 0.07 -0.00 0.07 -0.08 -0.00 11 8 0.18 -0.13 0.00 0.07 0.33 -0.00 -0.06 0.15 -0.00 12 1 -0.23 -0.01 -0.00 0.10 -0.25 -0.00 0.19 -0.35 -0.00 13 1 -0.08 -0.03 -0.00 0.08 -0.26 0.00 -0.29 -0.34 0.00 14 7 0.13 0.06 -0.00 -0.11 0.11 0.00 0.19 0.01 0.00 15 8 0.04 0.28 -0.00 -0.10 0.06 -0.00 0.10 0.25 -0.00 16 8 0.07 -0.07 0.00 -0.00 0.34 -0.00 0.11 -0.19 -0.00 17 1 -0.07 -0.24 -0.00 0.12 -0.28 0.00 -0.28 0.27 0.00 13 14 15 A" A' A' Frequencies -- 583.2444 643.7607 669.7634 Red. masses -- 1.2504 7.1339 4.7407 Frc consts -- 0.2506 1.7419 1.2530 IR Inten -- 61.2590 0.2380 30.7923 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.21 0.29 0.00 -0.10 0.07 -0.00 2 6 0.00 0.00 0.06 0.12 -0.00 0.00 -0.00 0.16 0.00 3 6 -0.00 0.00 -0.04 0.20 -0.30 0.00 0.11 0.06 -0.00 4 6 -0.00 -0.00 0.03 -0.22 -0.29 0.00 0.14 0.05 0.00 5 6 -0.00 0.00 0.06 -0.12 0.00 0.00 0.01 -0.15 -0.00 6 6 -0.00 0.00 0.04 -0.21 0.30 0.00 -0.11 0.06 0.00 7 1 -0.00 0.00 -0.03 -0.27 0.20 0.00 -0.00 0.23 0.00 8 6 0.00 -0.00 -0.06 -0.00 0.01 -0.00 0.01 -0.22 -0.00 9 8 -0.00 0.00 -0.06 -0.03 -0.01 -0.00 -0.22 0.01 0.00 10 1 -0.00 -0.00 0.96 -0.01 -0.01 -0.00 -0.77 -0.06 -0.00 11 8 0.00 -0.00 -0.01 -0.02 0.00 -0.00 0.23 0.09 0.00 12 1 -0.00 0.00 -0.04 -0.28 -0.19 0.00 0.05 0.19 0.00 13 1 0.00 0.00 -0.15 0.28 -0.18 0.00 0.03 -0.07 -0.00 14 7 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.02 0.00 15 8 0.00 -0.00 -0.01 0.03 0.00 -0.00 0.06 -0.08 0.00 16 8 -0.00 -0.00 -0.01 0.03 0.00 -0.00 -0.06 -0.08 0.00 17 1 0.00 0.00 -0.18 0.28 0.17 0.00 -0.05 -0.03 -0.00 16 17 18 A" A" A' Frequencies -- 688.6989 741.1051 781.0833 Red. masses -- 3.8600 3.0534 5.7589 Frc consts -- 1.0787 0.9881 2.0701 IR Inten -- 8.4193 97.0740 38.1340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.17 -0.00 -0.00 -0.04 0.21 0.08 -0.00 2 6 0.00 0.00 -0.14 -0.00 0.00 -0.09 -0.00 -0.20 0.00 3 6 0.00 0.00 0.17 -0.00 0.00 -0.04 -0.21 0.09 0.00 4 6 0.00 0.00 -0.18 0.00 0.00 -0.05 -0.19 0.06 0.00 5 6 0.00 -0.00 0.19 -0.00 -0.00 -0.04 0.00 0.11 0.00 6 6 -0.00 0.00 -0.17 -0.00 -0.00 -0.04 0.19 0.05 0.00 7 1 0.00 0.00 -0.41 0.00 0.00 0.40 0.12 -0.07 0.00 8 6 0.00 -0.00 0.18 0.00 -0.00 0.22 0.05 -0.16 -0.00 9 8 -0.00 0.00 -0.08 0.00 0.00 -0.07 -0.17 -0.06 -0.00 10 1 -0.00 -0.00 0.50 -0.00 0.00 0.24 -0.55 -0.10 -0.00 11 8 0.00 0.00 -0.06 0.00 -0.00 -0.07 0.17 -0.03 -0.00 12 1 0.00 0.00 -0.40 0.00 0.00 0.43 -0.12 -0.07 0.00 13 1 0.00 0.00 0.31 -0.00 0.00 0.48 -0.05 0.36 0.00 14 7 -0.00 -0.00 -0.17 0.00 0.00 0.27 -0.00 -0.13 0.00 15 8 0.00 -0.00 0.05 0.00 -0.00 -0.08 -0.14 0.07 -0.00 16 8 -0.00 -0.00 0.05 -0.00 -0.00 -0.08 0.15 0.07 -0.00 17 1 -0.00 -0.00 0.28 -0.00 -0.00 0.45 0.06 0.35 0.00 19 20 21 A" A" A' Frequencies -- 804.0343 856.7963 870.7076 Red. masses -- 6.4372 1.2473 10.2857 Frc consts -- 2.4519 0.5395 4.5944 IR Inten -- 8.3424 0.0026 34.1267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.07 -0.20 0.01 0.00 2 6 0.00 -0.00 0.28 0.00 -0.00 0.01 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.06 -0.00 -0.00 -0.08 0.20 0.00 -0.00 4 6 -0.00 -0.00 0.03 -0.00 -0.00 -0.07 0.25 0.08 -0.00 5 6 -0.00 0.00 -0.28 0.00 0.00 0.01 -0.00 -0.09 -0.00 6 6 -0.00 0.00 0.04 0.00 0.00 0.06 -0.24 0.09 0.00 7 1 -0.00 -0.00 0.46 0.00 -0.00 -0.44 -0.12 0.30 -0.00 8 6 -0.00 0.00 0.40 0.00 -0.00 -0.01 -0.03 0.02 0.00 9 8 -0.00 -0.00 -0.10 -0.00 -0.00 0.00 0.07 0.03 0.00 10 1 0.00 -0.00 0.20 -0.00 -0.00 -0.02 0.16 0.04 0.00 11 8 -0.00 0.00 -0.11 0.00 0.00 0.00 -0.06 0.02 0.00 12 1 -0.00 -0.00 0.46 -0.00 -0.00 0.50 0.14 0.29 -0.00 13 1 -0.00 -0.00 -0.19 -0.00 -0.00 0.53 0.16 -0.08 0.00 14 7 -0.00 -0.00 -0.31 -0.00 0.00 -0.01 -0.00 -0.38 0.00 15 8 -0.00 0.00 0.09 0.00 -0.00 0.00 -0.39 0.09 0.00 16 8 0.00 0.00 0.09 -0.00 0.00 0.00 0.39 0.08 0.00 17 1 0.00 0.00 -0.19 0.00 0.00 -0.50 -0.17 -0.06 -0.00 22 23 24 A" A" A" Frequencies -- 901.6074 998.4742 1007.1683 Red. masses -- 1.9806 1.3544 1.3582 Frc consts -- 0.9486 0.7956 0.8118 IR Inten -- 17.7440 0.0799 0.0101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.09 0.00 0.00 0.02 0.00 0.00 0.11 2 6 -0.00 0.00 0.12 -0.00 0.00 -0.03 0.00 -0.00 -0.01 3 6 0.00 0.00 -0.07 -0.00 0.00 0.12 0.00 -0.00 -0.03 4 6 0.00 0.00 -0.08 0.00 0.00 -0.12 -0.00 -0.00 0.03 5 6 0.00 -0.00 0.14 0.00 -0.00 0.03 -0.00 0.00 0.02 6 6 -0.00 -0.00 -0.08 -0.00 -0.00 -0.02 0.00 0.00 -0.13 7 1 0.00 0.00 0.46 -0.00 -0.00 0.16 -0.00 -0.00 0.72 8 6 -0.00 0.00 -0.12 -0.00 0.00 -0.02 0.00 0.00 -0.02 9 8 0.00 0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 0.00 0.00 -0.02 0.00 -0.00 -0.01 0.00 -0.00 0.00 11 8 -0.00 0.00 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 -0.00 0.00 0.41 0.00 0.00 0.69 0.00 -0.00 -0.16 13 1 0.00 0.00 0.44 -0.00 -0.00 -0.67 -0.00 -0.00 0.14 14 7 -0.00 -0.00 -0.10 -0.00 -0.00 0.02 0.00 -0.00 0.01 15 8 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 16 8 0.00 -0.00 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 -0.00 -0.00 0.58 0.00 0.00 -0.16 0.00 0.00 -0.63 25 26 27 A' A' A' Frequencies -- 1035.3595 1102.7902 1117.7153 Red. masses -- 2.7846 4.6540 3.1797 Frc consts -- 1.7587 3.3348 2.3404 IR Inten -- 18.0173 165.4351 15.4466 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.03 -0.00 0.11 0.15 0.00 0.03 -0.03 -0.00 2 6 -0.00 -0.03 0.00 -0.02 0.10 0.00 0.01 0.36 -0.00 3 6 -0.20 0.03 -0.00 -0.06 0.03 0.00 -0.05 0.02 -0.00 4 6 0.19 0.03 0.00 -0.05 -0.01 0.00 -0.12 -0.09 -0.00 5 6 -0.00 -0.03 -0.00 -0.06 -0.27 -0.00 0.02 0.03 -0.00 6 6 -0.19 0.03 0.00 0.13 -0.08 -0.00 0.09 -0.05 0.00 7 1 -0.36 -0.24 -0.00 0.17 -0.04 0.00 0.12 -0.03 -0.00 8 6 -0.02 -0.01 0.00 -0.19 -0.17 0.00 0.03 0.04 -0.00 9 8 0.02 0.01 -0.00 0.24 0.09 -0.00 -0.04 -0.01 0.00 10 1 -0.01 0.00 0.00 -0.34 0.02 -0.00 0.09 0.00 0.00 11 8 -0.01 0.01 0.00 -0.09 0.09 -0.00 0.01 -0.01 0.00 12 1 0.34 -0.23 -0.00 -0.29 0.40 -0.00 -0.04 -0.26 -0.00 13 1 -0.41 -0.29 0.00 -0.19 -0.16 0.00 -0.28 -0.32 -0.00 14 7 0.00 0.00 -0.00 -0.00 -0.03 -0.00 0.00 -0.06 0.00 15 8 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.08 -0.03 0.00 16 8 -0.01 0.00 0.00 0.02 -0.01 -0.00 0.08 -0.03 0.00 17 1 0.39 -0.27 0.00 -0.07 0.49 -0.00 0.39 -0.62 0.00 28 29 30 A' A' A' Frequencies -- 1128.3782 1191.1845 1205.6788 Red. masses -- 1.4380 1.3763 1.6943 Frc consts -- 1.0788 1.1506 1.4511 IR Inten -- 0.7069 122.2660 140.5775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 0.00 0.04 -0.01 0.00 0.02 0.08 0.00 2 6 0.02 -0.04 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 3 6 -0.05 0.09 0.00 -0.04 -0.02 0.00 -0.03 0.08 0.00 4 6 -0.02 -0.07 0.00 -0.02 0.05 0.00 0.01 -0.06 0.00 5 6 0.03 -0.08 0.00 0.01 -0.11 0.00 0.02 -0.14 0.00 6 6 -0.02 0.07 -0.00 0.01 0.02 0.00 -0.02 -0.07 0.00 7 1 0.25 0.52 0.00 0.24 0.40 0.00 -0.17 -0.32 0.00 8 6 -0.03 -0.02 0.00 0.03 0.05 0.00 0.04 0.06 0.00 9 8 0.04 0.02 -0.00 -0.07 0.01 -0.00 -0.09 0.02 -0.00 10 1 -0.02 0.01 -0.00 0.47 0.07 -0.00 0.60 0.09 -0.00 11 8 -0.02 0.02 -0.00 0.02 -0.01 -0.00 0.03 -0.01 -0.00 12 1 0.11 -0.31 0.00 -0.29 0.53 -0.00 0.08 -0.20 -0.00 13 1 0.23 0.54 -0.00 -0.19 -0.27 0.00 0.17 0.40 0.00 14 7 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 8 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.02 -0.01 -0.00 16 8 -0.01 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.00 17 1 0.18 -0.37 -0.00 0.13 -0.16 -0.00 -0.17 0.42 -0.00 31 32 33 A' A' A' Frequencies -- 1327.0631 1350.4316 1366.1814 Red. masses -- 1.3697 6.4547 4.7778 Frc consts -- 1.4212 6.9354 5.2541 IR Inten -- 4.6229 31.6904 385.8422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 -0.11 0.20 0.00 0.03 -0.00 0.00 2 6 -0.07 -0.00 0.00 0.35 0.00 0.00 -0.04 -0.06 0.00 3 6 -0.03 -0.07 0.00 -0.14 -0.18 0.00 -0.01 0.06 0.00 4 6 0.00 0.00 0.00 -0.16 0.23 0.00 0.03 -0.06 0.00 5 6 0.13 0.00 0.00 0.29 -0.04 -0.00 -0.01 -0.10 0.00 6 6 0.01 0.01 0.00 -0.18 -0.25 0.00 -0.01 0.00 0.00 7 1 -0.25 -0.42 0.00 0.22 0.40 0.00 0.00 0.01 0.00 8 6 -0.02 -0.02 0.00 0.04 0.04 0.00 0.16 0.20 0.00 9 8 0.01 -0.00 -0.00 0.01 -0.04 -0.00 0.01 -0.08 -0.00 10 1 -0.03 -0.01 -0.00 -0.33 -0.07 0.00 -0.77 -0.15 -0.00 11 8 -0.01 0.01 -0.00 -0.05 0.03 -0.00 -0.07 0.00 -0.00 12 1 -0.25 0.44 -0.00 0.17 -0.37 -0.00 -0.15 0.26 -0.00 13 1 0.25 0.39 0.00 -0.05 -0.03 -0.00 -0.03 0.03 0.00 14 7 0.00 -0.00 0.00 0.02 0.00 -0.00 0.00 0.32 -0.00 15 8 0.01 0.01 -0.00 -0.03 -0.03 -0.00 -0.16 -0.12 -0.00 16 8 0.00 -0.00 -0.00 -0.02 0.03 -0.00 0.16 -0.13 -0.00 17 1 0.26 -0.43 -0.00 -0.06 0.11 -0.00 0.01 0.05 -0.00 34 35 36 A' A' A' Frequencies -- 1375.7427 1438.6478 1525.5023 Red. masses -- 3.9307 3.3347 2.3355 Frc consts -- 4.3833 4.0665 3.2023 IR Inten -- 14.5112 12.7875 1.1690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.00 -0.05 -0.16 -0.00 0.11 -0.12 0.00 2 6 0.02 -0.06 -0.00 0.18 -0.01 -0.00 0.00 0.13 0.00 3 6 0.02 -0.06 -0.00 -0.03 0.16 -0.00 -0.11 -0.11 0.00 4 6 -0.03 0.07 -0.00 -0.07 -0.15 -0.00 0.09 -0.07 0.00 5 6 0.00 0.11 0.00 0.22 0.01 -0.00 0.01 0.14 0.00 6 6 0.02 0.00 -0.00 -0.05 0.17 -0.00 -0.10 -0.06 0.00 7 1 0.01 -0.00 -0.00 -0.36 -0.30 -0.00 0.17 0.41 0.00 8 6 -0.19 -0.22 0.00 -0.04 -0.06 -0.00 -0.02 -0.03 0.00 9 8 0.00 0.09 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 10 1 0.78 0.16 0.00 0.05 0.01 0.00 0.03 0.00 -0.00 11 8 0.08 -0.00 0.00 -0.01 0.03 0.00 0.01 -0.01 -0.00 12 1 0.15 -0.25 0.00 -0.33 0.27 -0.00 -0.18 0.44 0.00 13 1 -0.00 -0.10 -0.00 -0.35 -0.32 0.00 0.21 0.43 0.00 14 7 0.00 0.24 -0.00 0.04 0.01 0.00 0.00 0.01 0.00 15 8 -0.12 -0.09 0.00 -0.03 -0.02 0.00 -0.02 -0.01 -0.00 16 8 0.12 -0.09 0.00 -0.03 0.02 0.00 0.01 -0.01 -0.00 17 1 0.08 -0.19 0.00 -0.31 0.25 0.00 -0.20 0.44 -0.00 37 38 39 A' A' A' Frequencies -- 1570.5496 1638.2648 1641.2909 Red. masses -- 12.4206 6.6291 6.6198 Frc consts -- 18.0508 10.4828 10.5067 IR Inten -- 230.3638 29.7200 25.3194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.10 0.00 0.20 -0.26 0.00 -0.10 -0.16 -0.00 2 6 0.14 -0.00 0.00 -0.29 0.11 0.00 0.28 0.11 -0.00 3 6 -0.12 -0.08 0.00 0.11 -0.15 0.00 -0.20 -0.26 -0.00 4 6 0.15 -0.06 0.00 -0.19 0.30 0.00 0.06 0.16 -0.00 5 6 -0.27 -0.00 0.00 0.20 -0.16 0.00 -0.20 -0.18 -0.00 6 6 0.14 0.04 0.00 -0.06 0.16 0.00 0.19 0.30 -0.00 7 1 0.03 -0.16 0.00 -0.19 -0.03 0.00 -0.26 -0.44 -0.00 8 6 -0.00 0.04 0.00 0.03 -0.01 -0.00 0.00 0.06 -0.00 9 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.00 -0.00 11 8 0.02 -0.03 -0.00 -0.03 0.03 -0.00 0.01 -0.02 0.00 12 1 0.02 0.19 -0.00 0.24 -0.47 0.00 0.20 -0.05 -0.00 13 1 0.04 0.17 0.00 0.21 -0.03 -0.00 0.16 0.35 0.00 14 7 0.69 -0.01 -0.00 0.18 0.02 0.00 -0.16 0.02 0.00 15 8 -0.29 -0.14 -0.00 -0.07 -0.03 -0.00 0.05 0.01 0.00 16 8 -0.29 0.15 -0.00 -0.05 0.01 -0.00 0.07 -0.03 -0.00 17 1 0.05 -0.18 -0.00 -0.14 0.35 -0.00 -0.22 -0.00 -0.00 40 41 42 A' A' A' Frequencies -- 1786.2584 3204.1302 3210.8847 Red. masses -- 9.8738 1.0903 1.0896 Frc consts -- 18.5619 6.5948 6.6185 IR Inten -- 356.1055 1.5019 0.7645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 2 6 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.02 -0.02 0.00 -0.00 0.00 -0.00 0.03 -0.02 -0.00 4 6 0.03 0.01 -0.00 0.00 0.00 0.00 -0.07 -0.04 -0.00 5 6 -0.09 0.06 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.04 0.01 0.00 -0.07 0.04 -0.00 -0.00 0.00 0.00 7 1 0.01 -0.06 0.00 0.82 -0.50 0.00 0.04 -0.03 -0.00 8 6 0.57 -0.44 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 8 -0.06 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 1 0.50 0.09 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 11 8 -0.37 0.25 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 0.03 0.03 0.00 -0.03 -0.01 0.00 0.79 0.44 0.00 13 1 0.01 0.03 -0.00 0.03 -0.02 0.00 -0.36 0.22 0.00 14 7 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 0.01 -0.05 -0.00 -0.23 -0.13 -0.00 0.02 0.01 0.00 43 44 45 A' A' A' Frequencies -- 3224.8836 3225.6402 3758.3653 Red. masses -- 1.0929 1.0942 1.0644 Frc consts -- 6.6966 6.7077 8.8587 IR Inten -- 2.5091 1.9970 118.3899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.00 0.03 0.02 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 6 -0.03 0.02 0.00 -0.06 0.04 0.00 0.00 -0.00 0.00 4 6 -0.01 -0.01 -0.00 -0.03 -0.02 -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 -0.02 0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 7 1 0.20 -0.12 0.00 -0.11 0.07 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 0.01 -0.06 -0.00 10 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.11 0.99 0.00 11 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 0.13 0.07 0.00 0.34 0.19 0.00 0.00 0.00 0.00 13 1 0.33 -0.21 -0.00 0.69 -0.43 -0.00 -0.00 -0.00 -0.00 14 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 1 0.76 0.44 -0.00 -0.34 -0.20 -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 7 and mass 14.00307 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 167.02186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 600.465032 3815.386496 4415.851528 X 0.020335 0.999793 0.000000 Y 0.999793 -0.020335 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) 0.14424 0.02270 0.01961 Rotational constants (GHZ): 3.00557 0.47302 0.40870 Zero-point vibrational energy 308311.8 (Joules/Mol) 73.68828 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.40 92.55 117.27 231.14 354.71 (Kelvin) 398.46 424.68 604.96 653.50 693.03 728.30 783.65 839.16 926.23 963.64 990.88 1066.28 1123.80 1156.83 1232.74 1252.75 1297.21 1436.58 1449.09 1489.65 1586.67 1608.14 1623.48 1713.85 1734.70 1909.35 1942.97 1965.63 1979.39 2069.89 2194.86 2259.67 2357.10 2361.45 2570.03 4610.03 4619.75 4639.89 4640.98 5407.45 Zero-point correction= 0.117430 (Hartree/Particle) Thermal correction to Energy= 0.127135 Thermal correction to Enthalpy= 0.128079 Thermal correction to Gibbs Free Energy= 0.080811 Sum of electronic and zero-point Energies= -625.408102 Sum of electronic and thermal Energies= -625.398396 Sum of electronic and thermal Enthalpies= -625.397452 Sum of electronic and thermal Free Energies= -625.444720 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.778 35.948 99.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.247 Rotational 0.889 2.981 30.693 Vibrational 78.001 29.986 27.544 Vibration 1 0.595 1.980 5.163 Vibration 2 0.597 1.971 4.320 Vibration 3 0.600 1.962 3.854 Vibration 4 0.622 1.891 2.542 Vibration 5 0.661 1.769 1.755 Vibration 6 0.678 1.716 1.552 Vibration 7 0.689 1.683 1.444 Vibration 8 0.783 1.426 0.890 Vibration 9 0.813 1.352 0.783 Vibration 10 0.838 1.291 0.706 Vibration 11 0.861 1.236 0.643 Vibration 12 0.900 1.151 0.555 Vibration 13 0.940 1.068 0.479 Q Log10(Q) Ln(Q) Total Bot 0.675409D-37 -37.170433 -85.588086 Total V=0 0.697355D+17 16.843454 38.783486 Vib (Bot) 0.699176D-51 -51.155413 -117.789692 Vib (Bot) 1 0.492758D+01 0.692633 1.594847 Vib (Bot) 2 0.320848D+01 0.506300 1.165798 Vib (Bot) 3 0.252620D+01 0.402468 0.926718 Vib (Bot) 4 0.125818D+01 0.099742 0.229663 Vib (Bot) 5 0.792951D+00 -0.100754 -0.231994 Vib (Bot) 6 0.695345D+00 -0.157800 -0.363348 Vib (Bot) 7 0.646039D+00 -0.189741 -0.436895 Vib (Bot) 8 0.417453D+00 -0.379392 -0.873583 Vib (Bot) 9 0.376264D+00 -0.424507 -0.977464 Vib (Bot) 10 0.346712D+00 -0.460031 -1.059260 Vib (Bot) 11 0.322898D+00 -0.490935 -1.130420 Vib (Bot) 12 0.289603D+00 -0.538197 -1.239245 Vib (Bot) 13 0.260416D+00 -0.584332 -1.345473 Vib (V=0) 0.721895D+03 2.858474 6.581880 Vib (V=0) 1 0.545288D+01 0.736626 1.696144 Vib (V=0) 2 0.374721D+01 0.573708 1.321011 Vib (V=0) 3 0.307521D+01 0.487875 1.123373 Vib (V=0) 4 0.185389D+01 0.268083 0.617284 Vib (V=0) 5 0.143743D+01 0.157586 0.362855 Vib (V=0) 6 0.135645D+01 0.132403 0.304870 Vib (V=0) 7 0.131692D+01 0.119561 0.275299 Vib (V=0) 8 0.115136D+01 0.061210 0.140942 Vib (V=0) 9 0.112576D+01 0.051446 0.118458 Vib (V=0) 10 0.110845D+01 0.044715 0.102961 Vib (V=0) 11 0.109520D+01 0.039493 0.090937 Vib (V=0) 12 0.107781D+01 0.032544 0.074936 Vib (V=0) 13 0.106375D+01 0.026841 0.061803 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.848426D+08 7.928614 18.256308 Rotational 0.113859D+07 6.056366 13.945298 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014273 0.000000000 0.000019434 2 6 0.000118056 -0.000000000 -0.000054801 3 6 -0.000078596 0.000000000 0.000032728 4 6 0.000040521 -0.000000000 0.000003370 5 6 -0.000077657 0.000000000 -0.000056829 6 6 -0.000023074 -0.000000000 0.000056591 7 1 0.000004847 0.000000000 -0.000013286 8 6 -0.000055678 -0.000000000 0.000197711 9 8 0.000115366 -0.000000000 0.000173852 10 1 0.000065508 -0.000000000 0.000013360 11 8 -0.000119174 0.000000000 -0.000331650 12 1 -0.000004537 0.000000000 -0.000003712 13 1 0.000009344 -0.000000000 -0.000006819 14 7 -0.000040424 -0.000000000 0.000113744 15 8 0.000053515 -0.000000000 -0.000043404 16 8 0.000023034 0.000000000 -0.000092330 17 1 -0.000016779 0.000000000 -0.000007959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331650 RMS 0.000074478 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000326191 RMS 0.000061454 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 --- 0.00217 0.00346 0.01657 0.01744 0.01822 Eigenvalues --- 0.01872 0.01986 0.02134 0.02331 0.02630 Eigenvalues --- 0.02721 0.02895 0.06780 0.10842 0.11120 Eigenvalues --- 0.11599 0.11641 0.12416 0.15173 0.17150 Eigenvalues --- 0.17829 0.19615 0.20505 0.22569 0.23405 Eigenvalues --- 0.24122 0.25377 0.28097 0.33933 0.34820 Eigenvalues --- 0.36307 0.36405 0.37016 0.37553 0.38823 Eigenvalues --- 0.40969 0.41879 0.44462 0.46162 0.46418 Eigenvalues --- 0.51126 0.51396 0.56944 0.76037 0.85611 Angle between quadratic step and forces= 30.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029702 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.45D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62465 -0.00005 0.00000 -0.00010 -0.00010 2.62455 R2 2.61840 -0.00006 0.00000 -0.00012 -0.00012 2.61828 R3 2.04126 0.00002 0.00000 0.00003 0.00003 2.04128 R4 2.62275 -0.00005 0.00000 -0.00015 -0.00015 2.62259 R5 2.79517 -0.00004 0.00000 0.00006 0.00006 2.79523 R6 2.62127 -0.00000 0.00000 0.00005 0.00005 2.62132 R7 2.04132 -0.00001 0.00000 -0.00003 -0.00003 2.04129 R8 2.63972 0.00000 0.00000 0.00002 0.00002 2.63974 R9 2.04243 -0.00001 0.00000 -0.00003 -0.00003 2.04240 R10 2.63926 -0.00003 0.00000 -0.00005 -0.00005 2.63921 R11 2.81709 -0.00002 0.00000 -0.00005 -0.00005 2.81704 R12 2.04414 0.00001 0.00000 0.00003 0.00003 2.04417 R13 2.55703 0.00026 0.00000 0.00048 0.00048 2.55751 R14 2.27874 0.00033 0.00000 0.00032 0.00032 2.27906 R15 1.83281 0.00004 0.00000 0.00006 0.00006 1.83288 R16 2.31300 -0.00002 0.00000 -0.00001 -0.00001 2.31300 R17 2.31354 -0.00009 0.00000 -0.00017 -0.00017 2.31337 A1 2.06928 -0.00003 0.00000 -0.00017 -0.00017 2.06911 A2 2.08981 0.00001 0.00000 0.00004 0.00004 2.08985 A3 2.12410 0.00002 0.00000 0.00013 0.00013 2.12423 A4 2.13459 0.00008 0.00000 0.00034 0.00034 2.13493 A5 2.07480 -0.00008 0.00000 -0.00030 -0.00030 2.07450 A6 2.07380 0.00000 0.00000 -0.00004 -0.00004 2.07375 A7 2.07126 -0.00004 0.00000 -0.00019 -0.00019 2.07106 A8 2.08906 0.00003 0.00000 0.00016 0.00016 2.08922 A9 2.12287 0.00001 0.00000 0.00003 0.00003 2.12290 A10 2.09569 -0.00003 0.00000 -0.00009 -0.00009 2.09560 A11 2.09500 0.00001 0.00000 0.00008 0.00008 2.09508 A12 2.09250 0.00001 0.00000 0.00001 0.00001 2.09251 A13 2.09693 0.00003 0.00000 0.00014 0.00014 2.09707 A14 2.12938 -0.00004 0.00000 -0.00017 -0.00017 2.12921 A15 2.05688 0.00001 0.00000 0.00003 0.00003 2.05691 A16 2.09863 -0.00001 0.00000 -0.00003 -0.00003 2.09859 A17 2.10862 0.00001 0.00000 0.00010 0.00010 2.10872 A18 2.07594 -0.00000 0.00000 -0.00007 -0.00007 2.07587 A19 1.97219 -0.00004 0.00000 -0.00010 -0.00010 1.97209 A20 2.17291 -0.00013 0.00000 -0.00042 -0.00042 2.17249 A21 2.13808 0.00017 0.00000 0.00052 0.00052 2.13861 A22 1.86179 0.00009 0.00000 0.00052 0.00052 1.86231 A23 2.05169 -0.00008 0.00000 -0.00022 -0.00022 2.05147 A24 2.05170 0.00001 0.00000 0.00005 0.00005 2.05175 A25 2.17979 0.00007 0.00000 0.00018 0.00018 2.17997 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.001293 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-2.945719D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3889 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3856 -DE/DX = -0.0001 ! ! R3 R(1,17) 1.0802 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3879 -DE/DX = -0.0001 ! ! R5 R(2,14) 1.4791 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3871 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0802 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3969 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0808 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3966 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4907 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0817 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3531 -DE/DX = 0.0003 ! ! R14 R(8,11) 1.2059 -DE/DX = 0.0003 ! ! R15 R(9,10) 0.9699 -DE/DX = 0.0 ! ! R16 R(14,15) 1.224 -DE/DX = 0.0 ! ! R17 R(14,16) 1.2243 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 118.5609 -DE/DX = 0.0 ! ! A2 A(2,1,17) 119.737 -DE/DX = 0.0 ! ! A3 A(6,1,17) 121.7021 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.303 -DE/DX = 0.0001 ! ! A5 A(1,2,14) 118.8772 -DE/DX = -0.0001 ! ! A6 A(3,2,14) 118.8198 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.6743 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6942 -DE/DX = 0.0 ! ! A9 A(4,3,13) 121.6315 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.074 -DE/DX = 0.0 ! ! A11 A(3,4,12) 120.0347 -DE/DX = 0.0 ! ! A12 A(5,4,12) 119.8913 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1453 -DE/DX = 0.0 ! ! A14 A(4,5,8) 122.0044 -DE/DX = 0.0 ! ! A15 A(6,5,8) 117.8503 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2425 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.8151 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.9424 -DE/DX = 0.0 ! ! A19 A(5,8,9) 112.9984 -DE/DX = 0.0 ! ! A20 A(5,8,11) 124.4986 -DE/DX = -0.0001 ! ! A21 A(9,8,11) 122.5031 -DE/DX = 0.0002 ! ! A22 A(8,9,10) 106.6726 -DE/DX = 0.0001 ! ! A23 A(2,14,15) 117.5532 -DE/DX = -0.0001 ! ! A24 A(2,14,16) 117.5538 -DE/DX = 0.0 ! ! A25 A(15,14,16) 124.893 -DE/DX = 0.0001 ! ! 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(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) 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(17,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(17,1,6,7) 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(1,2,14,15) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) 180.0 -DE/DX = 0.0 ! ! D15 D(3,2,14,15) 180.0 -DE/DX = 0.0 ! ! D16 D(3,2,14,16) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,12) 180.0 -DE/DX = 0.0 ! ! D19 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(12,4,5,8) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,8,11) 180.0 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(6,5,8,11) 0.0 -DE/DX = 0.0 ! ! D33 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D34 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 0.144092D+01 0.366246D+01 0.122167D+02 x 0.142844D+01 0.363074D+01 0.121109D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.189221D+00 -0.480953D+00 -0.160429D+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 0.107623D+03 0.159481D+02 0.177447D+02 aniso 0.882422D+02 0.130761D+02 0.145492D+02 xx 0.144670D+03 0.214378D+02 0.238528D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.548510D+02 0.812808D+01 0.904371D+01 zx -0.198302D+02 -0.293854D+01 -0.326956D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.123349D+03 0.182785D+02 0.203376D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.06050134 -0.00000000 0.09928731 6 2.66797355 0.00000000 -0.20048662 6 4.31358427 0.00000000 1.84175928 6 3.31197321 0.00000000 4.26412444 6 0.69550287 -0.00000000 4.61368245 6 -0.92047853 -0.00000000 2.52698614 1 -2.94048457 -0.00000000 2.84015257 6 -0.46801414 -0.00000000 7.17926485 8 1.26300086 -0.00000000 9.06127689 1 0.32670717 -0.00000000 10.63688819 8 -2.71141623 -0.00000000 7.57902917 1 4.55535329 0.00000000 5.88447460 1 6.32883213 0.00000000 1.51654619 7 3.72946753 0.00000000 -2.78625634 8 2.23874335 0.00000000 -4.55479487 8 6.03335617 0.00000000 -2.99734518 1 -1.14781646 -0.00000000 -1.54591544 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.144092D+01 0.366246D+01 0.122167D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.144092D+01 0.366246D+01 0.122167D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.107623D+03 0.159481D+02 0.177447D+02 aniso 0.882422D+02 0.130761D+02 0.145492D+02 xx 0.118554D+03 0.175679D+02 0.195469D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.548510D+02 0.812808D+01 0.904371D+01 zx -0.163708D+02 -0.242590D+01 -0.269918D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.149465D+03 0.221484D+02 0.246434D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H5N1O4\ESSELMAN\23-Ma y-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C7H5O4N p-nitrobenzoic acid\\0,1\C,0.0562899015,0.,0.02 48390667\C,0.0802268585,0.,1.4135365512\C,1.2659336762,0.,2.1348966173 \C,2.4670900215,0.,1.4411234873\C,2.4686442364,0.,0.0442460714\C,1.261 6779523,0.,-0.6584816948\H,1.285590441,0.,-1.7399282699\C,3.7336805106 ,0.,-0.7444144003\O,4.8412643722,0.,0.0328831579\H,5.602757222,0.,-0.5 677827743\O,3.7874976899,0.,-1.949071137\H,3.403521081,0.,1.9807936413 \H,1.235370925,0.,3.2146842161\N,-1.2024892884,0.,2.1500791372\O,-2.23 38474374,0.,1.4909514159\O,-1.1531250467,0.,3.3733554787\H,-0.89074216 37,0.,-0.4947105647\\Version=ES64L-G16RevC.01\State=1-A'\HF=-625.52553 13\RMSD=1.441e-09\RMSF=7.448e-05\ZeroPoint=0.1174297\Thermal=0.1271349 \ETot=-625.3983963\HTot=-625.3974521\GTot=-625.4447203\Dipole=1.428444 7,0.,-0.1892214\DipoleDeriv=0.0443454,0.,0.1447878,0.,-0.0615217,0.,-0 .1606405,0.,-0.1054136,-0.2650364,0.,0.2530752,0.,0.0421597,0.,0.25712 39,0.,0.0227407,-0.0784668,0.,-0.206134,0.,-0.0628596,0.,0.0830701,0., -0.0053072,0.0649764,0.,0.1809331,0.,-0.087882,0.,-0.0506625,0.,-0.111 9442,-0.3725594,0.,0.2326617,0.,-0.0077977,0.,0.2355158,0.,-0.0699115, -0.1311658,0.,-0.1504791,0.,-0.0828048,0.,0.089953,0.,0.0697088,0.1045 449,0.,0.0008609,0.,0.130973,0.,-0.0110875,0.,0.0288593,2.0922076,0.,- 0.2047304,0.,0.3120574,0.,-0.1242848,0.,1.6591089,-1.3554186,0.,-0.289 7034,0.,-0.3488946,0.,-0.3239555,0.,-0.5525966,0.4020188,0.,0.0043077, 0.,0.3327437,0.,0.0530064,0.,0.2034076,-0.8214459,0.,0.2829152,0.,-0.3 527253,0.,0.2022191,0.,-1.2443356,0.0356235,0.,-0.0362012,0.,0.1322191 ,0.,-0.0414996,0.,0.0723934,0.1173533,0.,0.0019954,0.,0.1410392,0.,-0. 0079004,0.,0.05661,1.8367414,0.,-0.1665088,0.,0.2429854,0.,-0.1615455, 0.,1.6493133,-1.1346854,0.,-0.2121101,0.,-0.2351035,0.,-0.1094353,0.,- 0.6243279,-0.6150817,0.,0.1966062,0.,-0.2358873,0.,0.0917679,0.,-1.148 9454,0.0760489,0.,-0.0322761,0.,0.1412992,0.,-0.0216446,0.,0.1006398\P olar=144.6695313,0.,54.8509912,-19.8302363,0.,123.3494082\Quadrupole=0 .3008655,2.8856154,-3.1864809,0.,7.5627003,0.\PG=CS [SG(C7H5N1O4)]\NIm ag=0\\0.74388673,0.,0.13480146,0.03635672,0.,0.67235653,-0.12392547,0. ,0.00724549,0.58633645,0.,-0.06112134,0.,0.,0.13893524,-0.05258839,0., -0.31633189,0.09332215,0.,0.69355847,0.03342890,0.,-0.07304754,-0.2491 0183,0.,-0.06575687,0.65888521,0.,0.00777212,0.,0.,-0.06141984,0.,0.,0 .13494535,-0.02893070,0.,-0.02667575,-0.12569801,0.,-0.19296545,-0.010 59992,0.,0.75615713,-0.01672584,0.,0.03017788,-0.06067054,0.,-0.022708 24,-0.28501798,0.,0.12179805,0.73410964,0.,-0.00356211,0.,0.,0.0041118 1,0.,0.,-0.06359997,0.,0.,0.13930278,0.02818984,0.,-0.04983086,0.02712 838,0.,0.06109030,0.05517802,0.,-0.18252422,0.03580537,0.,0.66429728,- 0.05684867,0.,0.02327197,-0.01785909,0.,-0.02576929,0.02978772,0.,0.03 050695,-0.13020892,0.,0.02070835,0.64185136,0.,0.00642886,0.,0.,-0.005 38124,0.,0.,0.00730569,0.,0.,-0.06500029,0.,0.,0.14810345,-0.01963376, 0.,0.06046328,-0.02612953,0.,-0.04728957,0.07415215,0.,-0.02617602,-0. 03622051,0.,-0.30952319,0.02933529,0.,0.67865260,-0.28984785,0.,0.0564 2861,0.02828057,0.,0.07895074,-0.06691737,0.,-0.00113801,0.03475743,0. ,-0.07431911,-0.25560046,0.,-0.05432331,0.65943063,0.,-0.06286304,0.,0 .,0.00393159,0.,0.,-0.00365674,0.,0.,0.00813134,0.,0.,-0.06651683,0.,0 .,0.13999277,0.12217286,0.,-0.18269243,0.02985453,0.,-0.02727513,0.000 19965,0.,0.00027170,-0.03204639,0.,-0.02776854,-0.11093679,0.,-0.18093 763,-0.01944530,0.,0.74514750,0.00344964,0.,0.02835613,-0.00417148,0., 0.00164536,-0.00112652,0.,0.00006655,-0.00508904,0.,-0.00207856,0.0058 0067,0.,-0.02753969,-0.05928900,0.,0.00420382,0.05805879,0.,0.00421104 ,0.,0.,0.00763634,0.,0.,-0.00098776,0.,0.,0.00574690,0.,0.,0.00439503, 0.,0.,-0.03979891,0.,0.,0.02709510,-0.00081004,0.,-0.00860520,0.002030 81,0.,0.00078868,0.00011293,0.,0.00060456,-0.00259000,0.,0.00046281,-0 .00002019,0.,-0.01235968,0.00262727,0.,-0.34197859,-0.00409447,0.,0.36 196168,-0.00270493,0.,-0.00321523,0.00284483,0.,-0.00406543,0.00349686 ,0.,-0.00429881,0.00838829,0.,0.01510636,-0.16916638,0.,0.04050849,-0. 03505609,0.,0.00973102,-0.00005184,0.,0.00096171,0.58407196,0.,0.00771 577,0.,0.,-0.00032327,0.,0.,0.00831149,0.,0.,0.00072243,0.,0.,-0.08215 977,0.,0.,0.00209634,0.,0.,-0.00372988,0.,0.,0.20722387,-0.00839502,0. ,0.00034425,-0.00307255,0.,-0.00295917,-0.00047691,0.,-0.00591225,0.02 793137,0.,-0.01610775,0.02783092,0.,-0.11327517,0.00156039,0.,0.020274 63,-0.00372347,0.,-0.00197222,-0.03899534,0.,0.94694237,-0.00201252,0. ,-0.00020615,-0.00202952,0.,0.00001817,0.00035032,0.,0.00009416,-0.004 70961,0.,-0.00067983,-0.04681226,0.,-0.01742003,-0.00112289,0.,0.00696 003,0.00113295,0.,-0.00017037,-0.22150701,0.,-0.06687822,0.57936466,0. ,-0.00042100,0.,0.,-0.00005249,0.,0.,-0.00062778,0.,0.,0.00043644,0.,0 .,0.01084180,0.,0.,0.00139105,0.,0.,0.00008919,0.,0.,-0.06308198,0.,0. ,0.03693563,0.00151152,0.,0.00091923,0.00024055,0.,0.00069248,-0.00070 753,0.,0.00129541,0.00159069,0.,-0.00388590,0.01025682,0.,0.01403570,0 .00200254,0.,-0.00269430,0.00132114,0.,0.00013486,-0.03481297,0.,-0.15 326359,-0.11035472,0.,0.44861107,-0.00030871,0.,-0.00056126,0.00034470 ,0.,-0.00019324,0.00015155,0.,0.00017368,0.00079081,0.,-0.00088810,-0. 00237255,0.,-0.00529611,-0.00077204,0.,0.00117346,-0.00019567,0.,-0.00 009058,-0.04994083,0.,0.02540208,-0.30512487,0.,0.19418934,0.34782112, 0.,-0.00041446,0.,0.,0.00002647,0.,0.,0.00012812,0.,0.,-0.00018877,0., 0.,0.00447649,0.,0.,0.00049015,0.,0.,0.00019471,0.,0.,0.00422672,0.,0. ,-0.01483718,0.,0.,0.01198835,-0.00029246,0.,-0.00000645,0.00002458,0. ,-0.00019298,0.00024448,0.,0.00014463,0.00001549,0.,-0.00045949,-0.003 53751,0.,-0.00246781,-0.00044214,0.,0.00065890,-0.00004081,0.,0.000010 55,-0.02260617,0.,0.02467082,0.24188874,0.,-0.22972264,-0.21834335,0., 0.21234653,0.00195102,0.,-0.00001900,-0.00072791,0.,0.00205931,-0.0005 9341,0.,0.00258137,-0.00677195,0.,-0.00169663,0.00464537,0.,0.03854206 ,-0.00294172,0.,0.00149673,-0.00002776,0.,0.00205849,-0.11952803,0.,0. 03893996,0.00490826,0.,-0.06805290,0.00963979,0.,0.00295421,0.10940643 ,0.,-0.00076232,0.,0.,-0.00005700,0.,0.,-0.00181269,0.,0.,0.00235621,0 .,0.,0.02048926,0.,0.,0.00044162,0.,0.,-0.00029883,0.,0.,-0.07617250,0 .,0.,0.02894708,0.,0.,-0.00580035,0.,0.,0.03197995,0.00135322,0.,0.000 22933,0.00042821,0.,-0.00079148,0.00156798,0.,-0.00137956,0.00537288,0 .,0.00357409,0.02294192,0.,-0.04693935,-0.00755674,0.,-0.00429765,0.00 215842,0.,0.00103066,0.04454501,0.,-0.69770893,-0.05521722,0.,-0.07655 827,0.00386888,0.,-0.00552850,-0.01969375,0.,0.82710179,0.00005366,0., 0.00082629,-0.00219582,0.,0.00338092,-0.01834917,0.,-0.01372120,-0.271 09691,0.,-0.12508323,0.00428058,0.,0.00041618,0.00138202,0.,0.00104950 ,0.00023399,0.,0.00018545,0.00036609,0.,-0.00024786,-0.00251838,0.,0.0 0247799,0.00013686,0.,0.00016633,0.00000593,0.,-0.00035198,0.28760229, 0.,-0.00095501,0.,0.,0.00760446,0.,0.,0.00418272,0.,0.,-0.03880698,0., 0.,0.00334106,0.,0.,0.00599869,0.,0.,0.00044870,0.,0.,-0.00376170,0.,0 .,0.00037587,0.,0.,-0.00025433,0.,0.,0.00061060,0.,0.,0.02620981,0.000 79094,0.,-0.00060346,0.00284929,0.,-0.00122261,0.01597155,0.,0.0123242 3,-0.12316573,0.,-0.13190597,-0.02804853,0.,-0.01067832,0.00148815,0., -0.00577247,-0.00149820,0.,-0.00046173,-0.00352734,0.,-0.00080032,0.00 163615,0.,0.00035051,0.00038177,0.,0.00049510,0.00073435,0.,0.00100018 ,0.13178639,0.,0.13577737,-0.00519405,0.,-0.00207461,0.00647756,0.,-0. 02702577,-0.05803519,0.,0.00454233,0.00437401,0.,0.02776186,-0.0044221 5,0.,0.00204055,-0.00119995,0.,0.00007795,0.00004568,0.,0.00004822,0.0 0107564,0.,0.00098479,-0.00019544,0.,-0.00017086,-0.00000245,0.,0.0000 1139,-0.00054950,0.,0.00048003,0.00107265,0.,-0.00052087,0.05621691,0. ,0.00504739,0.,0.,0.00466445,0.,0.,-0.03824259,0.,0.,0.00419815,0.,0., 0.00754333,0.,0.,-0.00104998,0.,0.,-0.00075090,0.,0.,0.00013311,0.,0., 0.00000016,0.,0.,0.00003576,0.,0.,-0.00021094,0.,0.,-0.00429963,0.,0., 0.02609480,-0.00259965,0.,0.00060884,-0.00002874,0.,-0.01258748,0.0026 1634,0.,-0.34559736,-0.00078905,0.,-0.00796216,0.00192414,0.,0.0007742 0,0.00021246,0.,0.00064587,0.00004093,0.,-0.00006438,-0.00048977,0.,-0 .00020764,0.00007918,0.,0.00005077,0.00000780,0.,0.00000048,0.00015498 ,0.,-0.00015075,0.00004576,0.,0.00079403,-0.00587032,0.,0.36579381,-0. 00210564,0.,0.02761635,-0.10696831,0.,0.00052104,-0.04015265,0.,0.0125 3904,-0.00114583,0.,-0.00692166,0.00114319,0.,-0.00316310,0.00680609,0 .,-0.00420211,0.00084974,0.,-0.00059016,-0.00732002,0.,0.00293480,0.00 298483,0.,0.00021609,-0.00053022,0.,-0.00001368,0.00257545,0.,-0.00264 591,-0.00028484,0.,0.00073691,0.00085577,0.,0.00058054,0.69986767,0.,- 0.00163316,0.,0.,-0.08295394,0.,0.,-0.00161553,0.,0.,0.00949815,0.,0., -0.00205529,0.,0.,0.00947278,0.,0.,0.00039276,0.,0.,-0.00135220,0.,0., 0.00011865,0.,0.,-0.00003766,0.,0.,0.00017344,0.,0.,0.00043080,0.,0.,- 0.00423968,0.,0.,0.23250343,0.03469276,0.,-0.01647557,0.00043779,0.,-0 .10670331,0.00547948,0.,0.02132928,-0.00886829,0.,0.00035069,-0.003503 16,0.,-0.00310269,-0.00217909,0.,-0.00765100,0.00137680,0.,-0.00021744 ,0.00396714,0.,-0.00220540,-0.00223159,0.,-0.00012024,0.00033406,0.,0. 00004742,-0.00118003,0.,0.00115394,-0.00133629,0.,0.00088973,-0.003033 86,0.,-0.00336207,0.12501985,0.,0.84474087,-0.00196935,0.,-0.00436418, -0.06644927,0.,-0.01931770,-0.00068434,0.,0.00890323,-0.00314034,0.,0. 00037005,-0.00142054,0.,-0.00046863,-0.00061363,0.,0.00017437,-0.00017 331,0.,0.00013308,0.00301895,0.,-0.00177810,-0.00134481,0.,0.00014681, 0.00026692,0.,0.00001699,-0.00113367,0.,0.00153201,-0.00063386,0.,0.00 050729,0.00131911,0.,-0.00008331,-0.42341488,0.,-0.15996983,0.49289891 ,0.,0.00148653,0.,0.,0.01990282,0.,0.,0.00271615,0.,0.,-0.00144318,0., 0.,0.00027074,0.,0.,-0.00089600,0.,0.,0.00005226,0.,0.,0.00003991,0.,0 .,-0.00000755,0.,0.,0.00001631,0.,0.,0.00001672,0.,0.,-0.00033513,0.,0 .,0.00045324,0.,0.,-0.07724431,0.,0.,0.02807192,0.00507635,0.,-0.00860 215,-0.00318053,0.,0.01723603,0.00090631,0.,-0.00181918,0.00110372,0., 0.00107634,0.00159378,0.,0.00046328,-0.00115574,0.,0.00245590,-0.00019 208,0.,0.00006054,-0.00054046,0.,0.00050172,0.00055181,0.,0.00007491,- 0.00003402,0.,-0.00000291,0.00014973,0.,-0.00008652,0.00016924,0.,-0.0 0013113,0.00151653,0.,0.00044551,-0.15850561,0.,-0.21854425,0.23498298 ,0.,0.28649018,-0.00579681,0.,-0.00213074,0.00571762,0.,0.03895543,-0. 00731078,0.,0.00204572,0.00212790,0.,0.00046069,-0.00052993,0.,0.00207 962,-0.00064256,0.,0.00258092,-0.00054368,0.,0.00016858,0.00227754,0., -0.00082114,-0.00097876,0.,-0.00008169,0.00017553,0.,0.00001422,-0.000 90139,0.,0.00095810,0.00000939,0.,-0.00008600,-0.00218548,0.,0.0039991 7,-0.13193939,0.,0.01162563,0.00600018,0.,-0.08618826,0.13447690,0.,0. 00273469,0.,0.,0.01986821,0.,0.,0.00149823,0.,0.,-0.00086047,0.,0.,0.0 0023564,0.,0.,-0.00142723,0.,0.,-0.00033125,0.,0.,0.00002695,0.,0.,0.0 0001996,0.,0.,-0.00000435,0.,0.,0.00002913,0.,0.,0.00004348,0.,0.,-0.0 0010018,0.,0.,-0.07728528,0.,0.,0.02699764,0.,0.,0.02811703,0.00587492 ,0.,0.00332591,0.02289536,0.,-0.05481912,-0.00749991,0.,-0.00335395,0. 00179227,0.,-0.00029952,0.00015076,0.,-0.00030045,0.00183274,0.,-0.001 48693,0.00054115,0.,-0.00015689,-0.00260478,0.,0.00073496,0.00153550,0 .,0.00025828,-0.00021042,0.,-0.00003237,0.00101663,0.,-0.00043023,0.00 026550,0.,-0.00011510,0.00271897,0.,0.00122822,0.01012749,0.,-0.508852 26,-0.06326089,0.,-0.08123295,0.02564888,0.,0.64382083,-0.27533010,0., -0.12466072,0.00409751,0.,-0.00142819,0.00118865,0.,0.00113557,0.00002 888,0.,0.00095819,-0.00226794,0.,0.00312032,-0.01665317,0.,-0.01304426 ,0.00109683,0.,0.00003926,-0.00026504,0.,-0.00119571,-0.00038494,0.,0. 00022717,-0.00007994,0.,-0.00006031,0.00004309,0.,0.00025894,-0.000064 50,0.,-0.00003612,0.00034688,0.,0.00019956,-0.00122096,0.,-0.00063136, -0.00252607,0.,0.00374625,0.00004372,0.,-0.00082416,0.29194711,0.,-0.0 3846542,0.,0.,0.00462773,0.,0.,0.00510303,0.,0.,-0.00104244,0.,0.,0.00 768208,0.,0.,0.00426241,0.,0.,-0.00436450,0.,0.,0.00008471,0.,0.,-0.00 012786,0.,0.,-0.00004599,0.,0.,0.00007062,0.,0.,-0.00083341,0.,0.,0.00 072350,0.,0.,-0.00417296,0.,0.,-0.00009809,0.,0.,0.00043781,0.,0.,0.02 615881,-0.12276911,0.,-0.12842362,-0.02834778,0.,-0.01022777,0.0016597 9,0.,-0.00572321,0.00080049,0.,-0.00058391,0.00329457,0.,-0.00133918,0 .01545654,0.,0.01310017,-0.00054302,0.,0.00076178,0.00033656,0.,0.0009 4370,0.00039440,0.,-0.00017826,0.00008600,0.,0.00003873,-0.00004553,0. ,-0.00021874,-0.00002900,0.,0.00005996,-0.00148633,0.,-0.00040990,-0.0 0424988,0.,-0.00127770,0.00247582,0.,0.00161467,0.00077088,0.,0.001711 57,0.13219558,0.,0.13015170\\0.00001427,0.,-0.00001943,-0.00011806,0., 0.00005480,0.00007860,0.,-0.00003273,-0.00004052,0.,-0.00000337,0.0000 7766,0.,0.00005683,0.00002307,0.,-0.00005659,-0.00000485,0.,0.00001329 ,0.00005568,0.,-0.00019771,-0.00011537,0.,-0.00017385,-0.00006551,0.,- 0.00001336,0.00011917,0.,0.00033165,0.00000454,0.,0.00000371,-0.000009 34,0.,0.00000682,0.00004042,0.,-0.00011374,-0.00005351,0.,0.00004340,- 0.00002303,0.,0.00009233,0.00001678,0.,0.00000796\\\@ The archive entry for this job was punched. WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 51 minutes 11.5 seconds. Elapsed time: 0 days 0 hours 3 minutes 13.9 seconds. File lengths (MBytes): RWF= 202 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Fri May 23 20:44:58 2025.