Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402077/Gau-5971.inp" -scrdir="/scratch/webmo-13362/402077/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5972. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 5-Aug-2019 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-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 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 C 5 B7 4 A6 3 D5 0 O 8 B8 5 A7 4 D6 0 H 8 B9 5 A8 4 D7 0 O 4 B10 3 A9 2 D8 0 H 11 B11 4 A10 3 D9 0 H 3 B12 2 A11 1 D10 0 H 2 B13 1 A12 6 D11 0 N 1 B14 2 A13 3 D12 0 O 15 B15 1 A14 2 D13 0 O 15 B16 1 A15 2 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 1.275 B9 1.09 B10 1.5 B11 1.05 B12 1.09 B13 1.09 B14 1.52 B15 1.258 B16 1.48 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 0. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 180. D14 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,15) 1.52 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,14) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,13) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,11) 1.5 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) 1.275 estimate D2E/DX2 ! ! R14 R(8,10) 1.09 estimate D2E/DX2 ! ! R15 R(11,12) 1.05 estimate D2E/DX2 ! ! R16 R(15,16) 1.258 estimate D2E/DX2 ! ! R17 R(15,17) 1.48 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,15) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,14) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,14) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,13) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,11) 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(5,8,10) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,10) 120.0 estimate D2E/DX2 ! ! A22 A(4,11,12) 120.0 estimate D2E/DX2 ! ! A23 A(1,15,16) 120.0 estimate D2E/DX2 ! ! A24 A(1,15,17) 120.0 estimate D2E/DX2 ! ! A25 A(16,15,17) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 180.0 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(15,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(15,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(2,1,15,16) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,15,17) 0.0 estimate D2E/DX2 ! ! D11 D(6,1,15,16) 0.0 estimate D2E/DX2 ! ! D12 D(6,1,15,17) 180.0 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,3,13) 180.0 estimate D2E/DX2 ! ! D15 D(14,2,3,4) 180.0 estimate D2E/DX2 ! ! D16 D(14,2,3,13) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D19 D(13,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(13,3,4,11) 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(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D24 D(11,4,5,8) 0.0 estimate D2E/DX2 ! ! D25 D(3,4,11,12) 180.0 estimate D2E/DX2 ! ! D26 D(5,4,11,12) 0.0 estimate D2E/DX2 ! ! D27 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D28 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D29 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D30 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D31 D(4,5,8,9) 0.0 estimate D2E/DX2 ! ! D32 D(4,5,8,10) 180.0 estimate D2E/DX2 ! ! D33 D(6,5,8,9) 180.0 estimate D2E/DX2 ! ! D34 D(6,5,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 4.905168 0.000000 -0.132500 10 1 0 3.800985 0.000000 -1.860000 11 8 0 3.766344 0.000000 2.174500 12 1 0 4.675671 0.000000 1.649500 13 1 0 1.233653 0.000000 3.226750 14 1 0 -0.943968 0.000000 1.969500 15 7 0 -1.316359 0.000000 -0.760000 16 8 0 -1.316359 0.000000 -2.018000 17 8 0 -2.598076 0.000000 -0.020000 --------------------------------------------------------------------- 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 4.906957 5.146350 4.316192 2.892649 2.441460 10 H 4.231677 5.023488 4.750285 3.544946 2.288733 11 O 4.349000 3.840293 2.532973 1.500000 2.532973 12 H 4.958100 4.681082 3.476334 2.219797 2.756397 13 H 3.454536 2.184034 1.090000 2.184034 3.454536 14 H 2.184034 1.090000 2.184034 3.454536 3.939000 15 N 1.520000 2.550459 3.859238 4.369000 3.859238 16 O 2.409382 3.685594 4.874885 5.115362 4.288175 17 O 2.598153 2.972639 4.397013 5.267322 5.065422 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 3.717006 4.033371 1.275000 0.000000 10 H 2.812210 2.567982 1.090000 2.050238 0.000000 11 O 3.840293 4.714771 2.944704 2.572774 4.034649 12 H 4.174368 4.874635 2.572752 1.796717 3.616858 13 H 3.939000 5.029000 4.750285 4.976402 5.697914 14 H 3.454536 4.355242 5.479000 6.215367 6.097512 15 N 2.550459 2.754786 5.117354 6.253091 5.234234 16 O 2.864881 2.559123 5.267325 6.500962 5.119783 17 O 3.893759 4.225940 6.442864 7.504087 6.658347 11 12 13 14 15 11 O 0.000000 12 H 1.050000 0.000000 13 H 2.742582 3.786186 0.000000 14 H 4.714771 5.628742 2.514500 0.000000 15 N 5.869000 6.458337 4.732519 2.754786 0.000000 16 O 6.588697 7.025310 5.831806 4.004851 1.258000 17 O 6.732138 7.462884 5.022304 2.587312 1.480000 16 17 16 O 0.000000 17 O 2.373774 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 -0.426135 1.178006 0.000000 2 6 0 -1.659788 0.465756 0.000000 3 6 0 -1.659788 -0.958744 0.000000 4 6 0 -0.426135 -1.670994 0.000000 5 6 0 0.807518 -0.958744 0.000000 6 6 0 0.807518 0.465756 0.000000 7 1 0 1.751486 1.010756 0.000000 8 6 0 2.141197 -1.728744 0.000000 9 8 0 2.141197 -3.003744 0.000000 10 1 0 3.085165 -1.183744 0.000000 11 8 0 -0.426135 -3.170994 0.000000 12 1 0 0.483192 -3.695994 0.000000 13 1 0 -2.603756 -1.503744 0.000000 14 1 0 -2.603756 1.010756 0.000000 15 7 0 -0.426135 2.698006 0.000000 16 8 0 0.663325 3.327006 0.000000 17 8 0 -1.707852 3.438006 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0821299 0.5246044 0.4190279 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 633.9470150443 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= 3.12D-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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 2 forward-backward iterations EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -625.415577285 A.U. after 17 cycles NFock= 17 Conv=0.87D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (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 -- -19.20756 -19.17627 -19.17235 -19.16656 -14.56486 Alpha occ. eigenvalues -- -10.32246 -10.31344 -10.28903 -10.25941 -10.25526 Alpha occ. eigenvalues -- -10.25307 -10.24075 -1.18345 -1.07275 -1.02584 Alpha occ. eigenvalues -- -0.97335 -0.91378 -0.83113 -0.81391 -0.73292 Alpha occ. eigenvalues -- -0.69986 -0.65970 -0.62072 -0.57320 -0.55919 Alpha occ. eigenvalues -- -0.54099 -0.51583 -0.51081 -0.49936 -0.49107 Alpha occ. eigenvalues -- -0.47936 -0.46370 -0.45270 -0.42419 -0.41099 Alpha occ. eigenvalues -- -0.38580 -0.37277 -0.33644 -0.31894 -0.30942 Alpha occ. eigenvalues -- -0.30837 -0.29826 -0.28867 Alpha virt. eigenvalues -- -0.14720 -0.12310 -0.06123 -0.02678 -0.01498 Alpha virt. eigenvalues -- -0.00910 0.00063 0.01228 0.02295 0.03355 Alpha virt. eigenvalues -- 0.03688 0.05075 0.05367 0.06013 0.06200 Alpha virt. eigenvalues -- 0.07357 0.08714 0.09544 0.09686 0.10311 Alpha virt. eigenvalues -- 0.11214 0.11431 0.12060 0.12173 0.13003 Alpha virt. eigenvalues -- 0.13352 0.13908 0.14857 0.14908 0.15792 Alpha virt. eigenvalues -- 0.16085 0.17143 0.17232 0.18193 0.18503 Alpha virt. eigenvalues -- 0.19105 0.19860 0.20423 0.20904 0.21140 Alpha virt. eigenvalues -- 0.22041 0.22340 0.23354 0.23967 0.24404 Alpha virt. eigenvalues -- 0.24460 0.24507 0.25541 0.26469 0.27338 Alpha virt. eigenvalues -- 0.27530 0.27672 0.29057 0.29752 0.30482 Alpha virt. eigenvalues -- 0.30813 0.31738 0.31945 0.33294 0.34076 Alpha virt. eigenvalues -- 0.34949 0.37181 0.37405 0.38160 0.40010 Alpha virt. eigenvalues -- 0.41868 0.42873 0.45462 0.45725 0.46482 Alpha virt. eigenvalues -- 0.48438 0.48681 0.49261 0.49840 0.51314 Alpha virt. eigenvalues -- 0.51689 0.53046 0.54456 0.55207 0.56078 Alpha virt. eigenvalues -- 0.57163 0.57601 0.57950 0.59770 0.59797 Alpha virt. eigenvalues -- 0.60360 0.62362 0.63980 0.64370 0.64471 Alpha virt. eigenvalues -- 0.67456 0.67626 0.71224 0.71874 0.72526 Alpha virt. eigenvalues -- 0.72850 0.73204 0.75455 0.75755 0.77307 Alpha virt. eigenvalues -- 0.79780 0.81177 0.82410 0.82612 0.83020 Alpha virt. eigenvalues -- 0.84059 0.85814 0.87969 0.92743 0.93634 Alpha virt. eigenvalues -- 0.94373 0.96981 0.98056 0.98953 1.00864 Alpha virt. eigenvalues -- 1.02249 1.04903 1.05624 1.06791 1.06934 Alpha virt. eigenvalues -- 1.07726 1.08739 1.09483 1.10675 1.11456 Alpha virt. eigenvalues -- 1.12758 1.13494 1.15403 1.15769 1.17285 Alpha virt. eigenvalues -- 1.19077 1.19609 1.20148 1.21173 1.22913 Alpha virt. eigenvalues -- 1.23711 1.24508 1.25540 1.26639 1.29470 Alpha virt. eigenvalues -- 1.30369 1.30494 1.31772 1.32105 1.33895 Alpha virt. eigenvalues -- 1.37546 1.39993 1.43531 1.44520 1.46249 Alpha virt. eigenvalues -- 1.48686 1.49754 1.51260 1.54172 1.56854 Alpha virt. eigenvalues -- 1.58109 1.60393 1.61790 1.62706 1.64550 Alpha virt. eigenvalues -- 1.65908 1.67572 1.69134 1.69218 1.71042 Alpha virt. eigenvalues -- 1.72718 1.76187 1.77902 1.79644 1.82202 Alpha virt. eigenvalues -- 1.83824 1.84037 1.87015 1.88071 1.92505 Alpha virt. eigenvalues -- 1.95287 2.00836 2.02935 2.07636 2.10310 Alpha virt. eigenvalues -- 2.11808 2.12906 2.15497 2.23102 2.28494 Alpha virt. eigenvalues -- 2.28901 2.38953 2.41324 2.46413 2.49216 Alpha virt. eigenvalues -- 2.50600 2.51399 2.55596 2.55667 2.56992 Alpha virt. eigenvalues -- 2.62152 2.67571 2.67952 2.70383 2.76303 Alpha virt. eigenvalues -- 2.76582 2.76812 2.77856 2.80684 2.80939 Alpha virt. eigenvalues -- 2.84143 2.86897 2.91476 2.98413 3.01664 Alpha virt. eigenvalues -- 3.01844 3.05992 3.06893 3.09823 3.10661 Alpha virt. eigenvalues -- 3.18271 3.23754 3.25448 3.26522 3.27717 Alpha virt. eigenvalues -- 3.28584 3.32753 3.33218 3.34085 3.35745 Alpha virt. eigenvalues -- 3.38371 3.40070 3.43999 3.46801 3.50166 Alpha virt. eigenvalues -- 3.50928 3.51505 3.52988 3.53010 3.54485 Alpha virt. eigenvalues -- 3.55102 3.55849 3.61057 3.63397 3.63485 Alpha virt. eigenvalues -- 3.67581 3.67841 3.72435 3.75534 3.75955 Alpha virt. eigenvalues -- 3.82728 3.84010 3.89016 3.91532 3.93739 Alpha virt. eigenvalues -- 3.96617 4.02945 4.07281 4.14787 4.21641 Alpha virt. eigenvalues -- 4.28982 4.40968 4.43780 4.54250 4.64090 Alpha virt. eigenvalues -- 4.72575 4.79102 4.83635 4.94857 4.95308 Alpha virt. eigenvalues -- 4.97234 4.98464 5.00250 5.02227 5.06451 Alpha virt. eigenvalues -- 5.09507 5.19554 5.26774 5.33985 5.38225 Alpha virt. eigenvalues -- 5.67870 5.76365 5.84332 6.03963 6.68017 Alpha virt. eigenvalues -- 6.72338 6.73757 6.76631 6.78807 6.79353 Alpha virt. eigenvalues -- 6.86421 6.89501 6.89790 6.90313 6.93381 Alpha virt. eigenvalues -- 6.93629 6.97243 7.11017 7.17048 7.20044 Alpha virt. eigenvalues -- 7.23579 7.29083 7.31350 7.40149 23.57987 Alpha virt. eigenvalues -- 23.80542 23.86462 23.92640 23.96166 24.04902 Alpha virt. eigenvalues -- 24.10496 35.41755 49.89337 49.91455 49.93789 Alpha virt. eigenvalues -- 49.94490 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.896496 -0.144439 -0.268768 -1.343906 -1.500328 -1.884452 2 C -0.144439 9.268996 0.051104 -0.107270 -1.686665 -1.909330 3 C -0.268768 0.051104 9.367105 -1.391180 0.629209 -2.701000 4 C -1.343906 -0.107270 -1.391180 9.765454 -1.304856 1.191010 5 C -1.500328 -1.686665 0.629209 -1.304856 11.171464 -2.208337 6 C -1.884452 -1.909330 -2.701000 1.191010 -2.208337 13.649660 7 H 0.057664 0.038273 -0.000277 -0.031622 -0.100034 0.366080 8 C -0.511718 0.230309 -0.101471 -0.674686 -0.093505 0.040347 9 O 0.049981 -0.011990 0.046278 -0.282430 0.148226 0.007570 10 H 0.085945 0.009318 -0.002011 -0.040590 -0.111118 0.013226 11 O -0.057911 0.019373 -0.339987 0.747847 -0.196197 -0.000184 12 H 0.006117 -0.001158 0.097707 0.027852 -0.092702 -0.024864 13 H 0.022032 -0.092996 0.495532 -0.112353 0.048882 -0.018933 14 H -0.062762 0.455089 -0.082530 0.009149 0.009862 0.020423 15 N -0.020018 -0.321982 -0.015468 0.070110 -0.115080 0.374804 16 O -0.372332 0.087711 0.019640 -0.030055 0.187340 0.072211 17 O -0.378620 0.181108 0.136139 -0.014218 0.068434 -0.036823 7 8 9 10 11 12 1 C 0.057664 -0.511718 0.049981 0.085945 -0.057911 0.006117 2 C 0.038273 0.230309 -0.011990 0.009318 0.019373 -0.001158 3 C -0.000277 -0.101471 0.046278 -0.002011 -0.339987 0.097707 4 C -0.031622 -0.674686 -0.282430 -0.040590 0.747847 0.027852 5 C -0.100034 -0.093505 0.148226 -0.111118 -0.196197 -0.092702 6 C 0.366080 0.040347 0.007570 0.013226 -0.000184 -0.024864 7 H 0.505074 0.013000 0.000482 0.006568 -0.000260 -0.000017 8 C 0.013000 6.087283 0.376506 0.394697 -0.020539 -0.019735 9 O 0.000482 0.376506 8.160366 -0.047512 -0.032184 0.042020 10 H 0.006568 0.394697 -0.047512 0.559225 -0.001290 0.000078 11 O -0.000260 -0.020539 -0.032184 -0.001290 8.100780 0.264068 12 H -0.000017 -0.019735 0.042020 0.000078 0.264068 0.348528 13 H 0.000068 0.002100 0.000049 0.000017 0.001212 0.000322 14 H -0.000240 0.001237 -0.000006 -0.000004 -0.000276 0.000006 15 N -0.019813 -0.014354 -0.000142 -0.001241 0.000512 -0.000005 16 O 0.012889 0.024084 0.000008 0.000224 0.000011 0.000000 17 O 0.000228 0.003724 0.000006 -0.000009 0.000015 0.000000 13 14 15 16 17 1 C 0.022032 -0.062762 -0.020018 -0.372332 -0.378620 2 C -0.092996 0.455089 -0.321982 0.087711 0.181108 3 C 0.495532 -0.082530 -0.015468 0.019640 0.136139 4 C -0.112353 0.009149 0.070110 -0.030055 -0.014218 5 C 0.048882 0.009862 -0.115080 0.187340 0.068434 6 C -0.018933 0.020423 0.374804 0.072211 -0.036823 7 H 0.000068 -0.000240 -0.019813 0.012889 0.000228 8 C 0.002100 0.001237 -0.014354 0.024084 0.003724 9 O 0.000049 -0.000006 -0.000142 0.000008 0.000006 10 H 0.000017 -0.000004 -0.001241 0.000224 -0.000009 11 O 0.001212 -0.000276 0.000512 0.000011 0.000015 12 H 0.000322 0.000006 -0.000005 0.000000 0.000000 13 H 0.524216 -0.004219 -0.000092 0.000021 -0.000002 14 H -0.004219 0.486762 -0.003993 -0.000050 0.005304 15 N -0.000092 -0.003993 6.510114 0.330233 0.393820 16 O 0.000021 -0.000050 0.330233 7.756700 -0.054046 17 O -0.000002 0.005304 0.393820 -0.054046 7.889321 Mulliken charges: 1 1 C 0.427020 2 C -0.065449 3 C 0.059976 4 C -0.478256 5 C 1.145404 6 C -0.951409 7 H 0.151935 8 C 0.262721 9 O -0.457229 10 H 0.134477 11 O -0.484990 12 H 0.351784 13 H 0.134144 14 H 0.166249 15 N -0.167407 16 O -0.034589 17 O -0.194381 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.427020 2 C 0.100799 3 C 0.194120 4 C -0.478256 5 C 1.145404 6 C -0.799474 8 C 0.397198 9 O -0.457229 11 O -0.133206 15 N -0.167407 16 O -0.034589 17 O -0.194381 Electronic spatial extent (au): = 2405.1720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2957 Y= -2.7110 Z= 0.0000 Tot= 3.0047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3143 YY= -95.9220 ZZ= -69.4631 XY= 6.7402 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.9188 YY= -19.6889 ZZ= 6.7700 XY= 6.7402 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3464 YYY= -56.6993 ZZZ= 0.0000 XYY= 12.7076 XXY= -0.7078 XXZ= 0.0000 XZZ= 3.4911 YZZ= 3.7509 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -743.3369 YYYY= -2425.0696 ZZZZ= -70.7988 XXXY= 276.9082 XXXZ= 0.0000 YYYX= 310.9556 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -590.1066 XXZZ= -153.5693 YYZZ= -360.3021 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 71.8592 N-N= 6.339470150443D+02 E-N=-2.730648967037D+03 KE= 6.213925730870D+02 Symmetry A' KE= 5.978660952493D+02 Symmetry A" KE= 2.352647783765D+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 -0.003454969 0.000000000 -0.001618579 2 6 0.020912812 0.000000000 -0.005043199 3 6 0.000179808 0.000000000 -0.018001710 4 6 0.060754317 0.000000000 0.018962566 5 6 0.009697590 0.000000000 -0.020013832 6 6 -0.006934416 0.000000000 0.016173974 7 1 -0.001040597 0.000000000 0.005024079 8 6 0.030859272 0.000000000 0.072228557 9 8 -0.054842486 0.000000000 -0.049229110 10 1 -0.002922353 0.000000000 -0.003854711 11 8 -0.041427516 0.000000000 -0.024563919 12 1 -0.063667080 0.000000000 0.001058876 13 1 0.001055787 0.000000000 -0.006152471 14 1 0.004399741 0.000000000 -0.004715162 15 7 -0.079444828 0.000000000 0.003939371 16 8 0.006958738 0.000000000 0.070642405 17 8 0.118916183 0.000000000 -0.054837133 ------------------------------------------------------------------- Cartesian Forces: Max 0.118916183 RMS 0.032015715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130403940 RMS 0.027384041 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 0.00237 0.00369 Eigenvalues --- 0.01273 0.01309 0.01519 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 --- 0.22374 0.23490 0.24608 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 0.38520 0.38815 0.39877 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.74643 0.80350 RFO step: Lambda=-1.19240587D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.577 Iteration 1 RMS(Cart)= 0.07165467 RMS(Int)= 0.00138481 Iteration 2 RMS(Cart)= 0.00116529 RMS(Int)= 0.00001297 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00001283 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001283 ClnCor: largest displacement from symmetrization is 6.17D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02819 0.00000 -0.03073 -0.03070 2.66121 R2 2.69191 -0.03577 0.00000 -0.03860 -0.03857 2.65334 R3 2.87238 -0.05008 0.00000 -0.06835 -0.06835 2.80403 R4 2.69191 -0.03762 0.00000 -0.04070 -0.04070 2.65122 R5 2.05980 -0.00617 0.00000 -0.00762 -0.00762 2.05218 R6 2.69191 -0.03234 0.00000 -0.03458 -0.03461 2.65731 R7 2.05980 -0.00615 0.00000 -0.00760 -0.00760 2.05220 R8 2.69191 -0.01027 0.00000 -0.01060 -0.01062 2.68130 R9 2.83459 -0.10277 0.00000 -0.13389 -0.13389 2.70070 R10 2.69191 -0.02939 0.00000 -0.03131 -0.03131 2.66060 R11 2.91018 -0.03287 0.00000 -0.04692 -0.04692 2.86326 R12 2.05980 -0.00502 0.00000 -0.00620 -0.00620 2.05360 R13 2.40940 -0.07211 0.00000 -0.04808 -0.04808 2.36132 R14 2.05980 0.00385 0.00000 0.00476 0.00476 2.06456 R15 1.98421 -0.05567 0.00000 -0.06203 -0.06203 1.92219 R16 2.37728 -0.07064 0.00000 -0.04419 -0.04419 2.33309 R17 2.79679 -0.13040 0.00000 -0.16189 -0.16189 2.63491 A1 2.09440 0.01218 0.00000 0.01840 0.01845 2.11285 A2 2.09440 -0.00576 0.00000 -0.00869 -0.00871 2.08568 A3 2.09440 -0.00642 0.00000 -0.00971 -0.00974 2.08466 A4 2.09440 -0.00277 0.00000 -0.00559 -0.00556 2.08883 A5 2.09440 -0.00056 0.00000 -0.00122 -0.00123 2.09316 A6 2.09440 0.00333 0.00000 0.00680 0.00679 2.10119 A7 2.09440 -0.00413 0.00000 -0.00692 -0.00694 2.08745 A8 2.09440 0.00315 0.00000 0.00570 0.00572 2.10011 A9 2.09440 0.00098 0.00000 0.00121 0.00123 2.09562 A10 2.09440 0.00826 0.00000 0.01408 0.01404 2.10843 A11 2.09440 -0.01908 0.00000 -0.03042 -0.03040 2.06400 A12 2.09440 0.01083 0.00000 0.01634 0.01636 2.11076 A13 2.09440 -0.00903 0.00000 -0.01277 -0.01280 2.08160 A14 2.09440 0.02129 0.00000 0.03261 0.03263 2.12702 A15 2.09440 -0.01227 0.00000 -0.01984 -0.01983 2.07457 A16 2.09440 -0.00451 0.00000 -0.00721 -0.00719 2.08721 A17 2.09440 0.00119 0.00000 0.00139 0.00138 2.09578 A18 2.09440 0.00333 0.00000 0.00582 0.00581 2.10020 A19 2.09440 0.02644 0.00000 0.04498 0.04498 2.13938 A20 2.09440 -0.01623 0.00000 -0.02871 -0.02871 2.06568 A21 2.09440 -0.01021 0.00000 -0.01627 -0.01627 2.07812 A22 2.09440 -0.06134 0.00000 -0.12679 -0.12679 1.96760 A23 2.09440 0.00013 0.00000 0.00020 0.00020 2.09459 A24 2.09440 -0.01680 0.00000 -0.02626 -0.02626 2.06814 A25 2.09440 0.01667 0.00000 0.02606 0.02606 2.12045 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.130404 0.000450 NO RMS Force 0.027384 0.000300 NO Maximum Displacement 0.346485 0.001800 NO RMS Displacement 0.071608 0.001200 NO Predicted change in Energy=-5.432754D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040794 0.000000 0.013397 2 6 0 0.021389 0.000000 1.421517 3 6 0 1.230585 0.000000 2.132962 4 6 0 2.449277 0.000000 1.431427 5 6 0 2.471005 0.000000 0.012713 6 6 0 1.253478 0.000000 -0.694318 7 1 0 1.249903 0.000000 -1.781029 8 6 0 3.769872 0.000000 -0.767475 9 8 0 4.888818 0.000000 -0.211277 10 1 0 3.719609 0.000000 -1.858837 11 8 0 3.663703 0.000000 2.184842 12 1 0 4.492319 0.000000 1.594889 13 1 0 1.227865 0.000000 3.218938 14 1 0 -0.927133 0.000000 1.950322 15 7 0 -1.240464 0.000000 -0.735021 16 8 0 -1.234450 0.000000 -1.969623 17 8 0 -2.432951 0.000000 -0.012427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408253 0.000000 3 C 2.430670 1.402965 0.000000 4 C 2.794923 2.427908 1.406187 0.000000 5 C 2.430211 2.825836 2.456440 1.418881 0.000000 6 C 1.404088 2.448429 2.827373 2.439002 1.407930 7 H 2.163772 3.430094 3.914039 3.429049 2.169932 8 C 3.809958 4.340831 3.854934 2.564984 1.515173 9 O 4.853227 5.133993 4.344897 2.941061 2.428167 10 H 4.127825 4.943436 4.704222 3.526979 2.249825 11 O 4.223818 3.721441 2.433671 1.429148 2.478038 12 H 4.724107 4.474290 3.305818 2.049571 2.566903 13 H 3.418279 2.164788 1.085979 2.164957 3.438790 14 H 2.165309 1.085969 2.165434 3.416050 3.911735 15 N 1.483830 2.498585 3.785685 4.278748 3.786041 16 O 2.357672 3.616208 4.786189 5.013680 4.202387 17 O 2.473880 2.842530 4.245490 5.091253 4.904020 6 7 8 9 10 6 C 0.000000 7 H 1.086717 0.000000 8 C 2.517458 2.716163 0.000000 9 O 3.667292 3.963058 1.249558 0.000000 10 H 2.727253 2.470932 1.092518 2.020273 0.000000 11 O 3.754830 4.642689 2.954225 2.691151 4.044065 12 H 3.966177 4.680821 2.470363 1.849175 3.539110 13 H 3.913340 5.000016 4.727927 5.016867 5.656199 14 H 3.427709 4.320008 5.426627 6.204660 6.008486 15 N 2.494274 2.701122 5.010442 6.151618 5.085793 16 O 2.795745 2.491501 5.146689 6.370730 4.955298 17 O 3.748964 4.085506 6.248609 7.324469 6.423646 11 12 13 14 15 11 O 0.000000 12 H 1.017177 0.000000 13 H 2.646254 3.646121 0.000000 14 H 4.596823 5.431095 2.500681 0.000000 15 N 5.707578 6.188156 4.661163 2.703561 0.000000 16 O 6.422732 6.745490 5.743184 3.931973 1.234617 17 O 6.480523 7.109347 4.882959 2.473837 1.394334 16 17 16 O 0.000000 17 O 2.294999 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 -1.210702 0.206625 0.000000 2 6 0 -1.226175 -1.201544 0.000000 3 6 0 -0.014997 -1.909609 0.000000 4 6 0 1.201731 -1.204674 0.000000 5 6 0 1.219497 0.214096 0.000000 6 6 0 0.000000 0.917724 0.000000 7 1 0 -0.006610 2.004421 0.000000 8 6 0 2.516180 0.997908 0.000000 9 8 0 3.636675 0.444838 0.000000 10 1 0 2.462869 2.089126 0.000000 11 8 0 2.418257 -1.954693 0.000000 12 1 0 3.245222 -1.362428 0.000000 13 1 0 -0.014684 -2.995588 0.000000 14 1 0 -2.173217 -1.732996 0.000000 15 7 0 -2.494046 0.951461 0.000000 16 8 0 -2.491480 2.186076 0.000000 17 8 0 -3.684510 0.225540 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0741073 0.5545470 0.4375585 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 646.2706173930 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= 2.84D-06 NBF= 253 101 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 253 101 Initial guess from the checkpoint file: "/scratch/webmo-13362/402077/Gau-5972.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.865395 0.000000 0.000000 -0.501091 Ang= -60.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 4 forward-backward iterations SCF Done: E(RB3LYP) = -625.472470043 A.U. after 14 cycles NFock= 14 Conv=0.43D-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 -0.006039755 0.000000000 -0.003676667 2 6 0.012633695 0.000000000 0.000714927 3 6 -0.004839421 0.000000000 -0.011107874 4 6 0.050376613 0.000000000 0.021141973 5 6 0.009176650 0.000000000 -0.016830500 6 6 -0.004596590 0.000000000 0.009155632 7 1 -0.000888679 0.000000000 0.002918958 8 6 0.018569154 0.000000000 0.043953684 9 8 -0.036744833 0.000000000 -0.019213588 10 1 -0.004167004 0.000000000 -0.004073595 11 8 -0.029625721 0.000000000 -0.030620590 12 1 -0.033682592 0.000000000 0.004619148 13 1 0.001668125 0.000000000 -0.003358219 14 1 0.002284253 0.000000000 -0.003607896 15 7 -0.078937852 0.000000000 0.024613853 16 8 0.005054969 0.000000000 0.035882454 17 8 0.099758988 0.000000000 -0.050511700 ------------------------------------------------------------------- Cartesian Forces: Max 0.099758988 RMS 0.024856593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111495285 RMS 0.018237845 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= -5.69D-02 DEPred=-5.43D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.05D+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 0.00237 0.00369 Eigenvalues --- 0.01274 0.01312 0.01523 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15483 Eigenvalues --- 0.16000 0.16000 0.16000 0.16611 0.18297 Eigenvalues --- 0.22378 0.22697 0.23526 0.24659 0.25000 Eigenvalues --- 0.25000 0.25000 0.25176 0.28251 0.29700 Eigenvalues --- 0.31244 0.34583 0.34812 0.34813 0.34813 Eigenvalues --- 0.35081 0.38524 0.38869 0.40447 0.41741 Eigenvalues --- 0.41790 0.41790 0.48410 0.74753 0.81879 RFO step: Lambda=-3.54914148D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.24167. Iteration 1 RMS(Cart)= 0.10918369 RMS(Int)= 0.03146640 Iteration 2 RMS(Cart)= 0.02421986 RMS(Int)= 0.00761577 Iteration 3 RMS(Cart)= 0.00719355 RMS(Int)= 0.00002187 Iteration 4 RMS(Cart)= 0.00000618 RMS(Int)= 0.00002142 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002142 ClnCor: largest displacement from symmetrization is 1.35D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66121 -0.01166 -0.03812 0.01094 -0.02715 2.63407 R2 2.65334 -0.01855 -0.04790 -0.00486 -0.05272 2.60062 R3 2.80403 -0.02738 -0.08487 -0.00976 -0.09463 2.70940 R4 2.65122 -0.01860 -0.05053 -0.00054 -0.05108 2.60014 R5 2.05218 -0.00375 -0.00946 -0.00366 -0.01312 2.03907 R6 2.65731 -0.01431 -0.04297 0.00700 -0.03601 2.62129 R7 2.05220 -0.00336 -0.00943 -0.00148 -0.01092 2.04128 R8 2.68130 -0.01054 -0.01319 -0.02730 -0.04053 2.64077 R9 2.70070 -0.06750 -0.16625 -0.09143 -0.25768 2.44302 R10 2.66060 -0.01448 -0.03888 -0.00098 -0.03986 2.62075 R11 2.86326 -0.02979 -0.05825 -0.08601 -0.14427 2.71900 R12 2.05360 -0.00292 -0.00770 -0.00218 -0.00989 2.04371 R13 2.36132 -0.04146 -0.05970 -0.02509 -0.08479 2.27653 R14 2.06456 0.00426 0.00591 0.01320 0.01911 2.08367 R15 1.92219 -0.03012 -0.07702 -0.01353 -0.09055 1.83164 R16 2.33309 -0.03586 -0.05487 -0.01124 -0.06611 2.26698 R17 2.63491 -0.11150 -0.20101 -0.26180 -0.46281 2.17210 A1 2.11285 0.00454 0.02291 -0.01364 0.00935 2.12219 A2 2.08568 -0.00115 -0.01082 0.01405 0.00319 2.08888 A3 2.08466 -0.00339 -0.01209 -0.00041 -0.01254 2.07212 A4 2.08883 -0.00054 -0.00690 0.01055 0.00368 2.09251 A5 2.09316 -0.00182 -0.00153 -0.01602 -0.01757 2.07559 A6 2.10119 0.00236 0.00843 0.00547 0.01389 2.11508 A7 2.08745 -0.00212 -0.00862 0.00140 -0.00727 2.08019 A8 2.10011 0.00276 0.00710 0.01125 0.01837 2.11848 A9 2.09562 -0.00064 0.00152 -0.01265 -0.01110 2.08452 A10 2.10843 0.00195 0.01743 -0.02090 -0.00355 2.10488 A11 2.06400 -0.00105 -0.03774 0.07114 0.03343 2.09743 A12 2.11076 -0.00090 0.02032 -0.05024 -0.02989 2.08087 A13 2.08160 -0.00037 -0.01589 0.03177 0.01585 2.09745 A14 2.12702 -0.00361 0.04051 -0.11363 -0.07311 2.05391 A15 2.07457 0.00397 -0.02462 0.08186 0.05726 2.13183 A16 2.08721 -0.00346 -0.00892 -0.00918 -0.01806 2.06915 A17 2.09578 0.00081 0.00171 0.00126 0.00295 2.09873 A18 2.10020 0.00265 0.00721 0.00792 0.01510 2.11531 A19 2.13938 0.00407 0.05585 -0.08916 -0.03331 2.10607 A20 2.06568 -0.00614 -0.03565 0.01832 -0.01732 2.04836 A21 2.07812 0.00207 -0.02021 0.07084 0.05063 2.12875 A22 1.96760 -0.03032 -0.15744 0.06080 -0.09664 1.87097 A23 2.09459 -0.00067 0.00024 -0.00565 -0.00541 2.08918 A24 2.06814 -0.01086 -0.03260 -0.01432 -0.04692 2.02122 A25 2.12045 0.01153 0.03236 0.01997 0.05233 2.17278 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.111495 0.000450 NO RMS Force 0.018238 0.000300 NO Maximum Displacement 0.579241 0.001800 NO RMS Displacement 0.124673 0.001200 NO Predicted change in Energy=-6.034188D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066086 0.000000 0.025511 2 6 0 0.060325 0.000000 1.419386 3 6 0 1.250369 0.000000 2.110036 4 6 0 2.443279 0.000000 1.402159 5 6 0 2.441226 0.000000 0.004726 6 6 0 1.241287 0.000000 -0.690592 7 1 0 1.220384 0.000000 -1.771875 8 6 0 3.714400 0.000000 -0.665543 9 8 0 4.740840 0.000000 -0.034909 10 1 0 3.706655 0.000000 -1.768147 11 8 0 3.572435 0.000000 2.031695 12 1 0 4.273638 0.000000 1.362531 13 1 0 1.273952 0.000000 3.189980 14 1 0 -0.886267 0.000000 1.937330 15 7 0 -1.176575 0.000000 -0.689643 16 8 0 -1.171988 0.000000 -1.889269 17 8 0 -2.126429 0.000000 -0.042376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393887 0.000000 3 C 2.397451 1.375936 0.000000 4 C 2.747036 2.383016 1.387128 0.000000 5 C 2.375232 2.769468 2.418775 1.397434 0.000000 6 C 1.376191 2.417990 2.800642 2.413378 1.386839 7 H 2.136119 3.395569 3.882027 3.401465 2.155636 8 C 3.713187 4.207041 3.711508 2.427167 1.438830 9 O 4.675144 4.901243 4.096849 2.709971 2.299955 10 H 4.058443 4.843149 4.590604 3.412764 2.178162 11 O 4.039710 3.565086 2.323387 1.292791 2.321258 12 H 4.414875 4.213696 3.114309 1.830788 2.280651 13 H 3.387153 2.146600 1.080201 2.136265 3.392399 14 H 2.135890 1.079028 2.143604 3.372282 3.848008 15 N 1.433755 2.444981 3.705167 4.180788 3.683835 16 O 2.280177 3.530693 4.675709 4.889136 4.079526 17 O 2.193566 2.630332 4.004453 4.792590 4.567898 6 7 8 9 10 6 C 0.000000 7 H 1.081485 0.000000 8 C 2.473240 2.728385 0.000000 9 O 3.560448 3.925641 1.204690 0.000000 10 H 2.690570 2.486274 1.102631 2.018329 0.000000 11 O 3.584006 4.472056 2.700972 2.374030 3.802211 12 H 3.662031 4.375713 2.103766 1.473470 3.181605 13 H 3.880709 4.962144 4.562986 4.734893 5.522776 14 H 3.381191 4.265698 5.285933 5.962721 5.901312 15 N 2.417862 2.629951 4.891035 5.953526 5.000911 16 O 2.694572 2.395250 5.037290 6.196788 4.880146 17 O 3.429533 3.767271 5.873979 6.867273 6.083023 11 12 13 14 15 11 O 0.000000 12 H 0.969261 0.000000 13 H 2.573839 3.512504 0.000000 14 H 4.459700 5.191822 2.497134 0.000000 15 N 5.473462 5.823766 4.588743 2.642966 0.000000 16 O 6.154958 6.342637 5.637499 3.837251 1.199634 17 O 6.064555 6.552452 4.691558 2.336073 1.149425 16 17 16 O 0.000000 17 O 2.078936 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 -1.192995 0.240626 0.000000 2 6 0 -1.234125 -1.152654 0.000000 3 6 0 -0.061992 -1.873281 0.000000 4 6 0 1.148498 -1.195904 0.000000 5 6 0 1.181908 0.201131 0.000000 6 6 0 0.000000 0.926676 0.000000 7 1 0 0.006544 2.008141 0.000000 8 6 0 2.471682 0.838875 0.000000 9 8 0 3.481787 0.182396 0.000000 10 1 0 2.491920 1.941320 0.000000 11 8 0 2.261315 -1.853892 0.000000 12 1 0 2.979273 -1.202737 0.000000 13 1 0 -0.065821 -2.953475 0.000000 14 1 0 -2.193556 -1.646409 0.000000 15 7 0 -2.417107 0.987085 0.000000 16 8 0 -2.382078 2.186208 0.000000 17 8 0 -3.383081 0.364130 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3174832 0.6029011 0.4784347 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 677.7758140639 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= 2.57D-06 NBF= 253 101 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 253 101 Initial guess from the checkpoint file: "/scratch/webmo-13362/402077/Gau-5972.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 0.000000 0.000000 0.017168 Ang= 1.97 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -625.488574856 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0019 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 0.022403617 0.000000000 -0.004878976 2 6 0.000912544 0.000000000 0.005197065 3 6 -0.014168218 0.000000000 0.004725679 4 6 -0.008948650 0.000000000 0.001237105 5 6 -0.005494053 0.000000000 -0.016344588 6 6 -0.001183337 0.000000000 -0.000961067 7 1 -0.000730266 0.000000000 -0.000577971 8 6 -0.030462749 0.000000000 -0.018180372 9 8 0.048032220 0.000000000 -0.004283105 10 1 0.002376884 0.000000000 -0.000867886 11 8 -0.002189386 0.000000000 0.050317646 12 1 0.022752500 0.000000000 -0.012533129 13 1 0.000453047 0.000000000 0.001095030 14 1 -0.000719333 0.000000000 0.000852272 15 7 0.073523853 0.000000000 -0.025407996 16 8 0.009731083 0.000000000 -0.053184507 17 8 -0.116289754 0.000000000 0.073794800 ------------------------------------------------------------------- Cartesian Forces: Max 0.116289754 RMS 0.026534021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.137651402 RMS 0.023132043 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= -1.61D-02 DEPred=-6.03D-02 R= 2.67D-01 Trust test= 2.67D-01 RLast= 6.10D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.00369 Eigenvalues --- 0.01280 0.01318 0.01522 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15966 Eigenvalues --- 0.16000 0.16000 0.16004 0.17175 0.22299 Eigenvalues --- 0.22552 0.23414 0.24194 0.24857 0.25000 Eigenvalues --- 0.25000 0.25108 0.27774 0.29429 0.31060 Eigenvalues --- 0.33653 0.34782 0.34813 0.34813 0.34903 Eigenvalues --- 0.37451 0.38487 0.40366 0.41364 0.41751 Eigenvalues --- 0.41790 0.47271 0.58450 0.75216 0.85765 RFO step: Lambda=-1.39287827D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.37001. Iteration 1 RMS(Cart)= 0.09611219 RMS(Int)= 0.00437695 Iteration 2 RMS(Cart)= 0.00668451 RMS(Int)= 0.00005233 Iteration 3 RMS(Cart)= 0.00004188 RMS(Int)= 0.00004659 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004659 ClnCor: largest displacement from symmetrization is 1.57D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63407 0.00277 0.01005 -0.00776 0.00219 2.63626 R2 2.60062 0.00335 0.01951 -0.01995 -0.00051 2.60012 R3 2.70940 0.03103 0.03501 0.00915 0.04416 2.75356 R4 2.60014 0.00035 0.01890 -0.02248 -0.00362 2.59652 R5 2.03907 0.00104 0.00485 -0.00521 -0.00036 2.03871 R6 2.62129 0.01842 0.01333 0.01401 0.02739 2.64869 R7 2.04128 0.00110 0.00404 -0.00365 0.00039 2.04168 R8 2.64077 0.04811 0.01500 0.04957 0.06466 2.70543 R9 2.44302 0.03636 0.09534 -0.07955 0.01579 2.45881 R10 2.62075 0.01292 0.01475 0.00257 0.01735 2.63809 R11 2.71900 0.02852 0.05338 -0.03428 0.01910 2.73809 R12 2.04371 0.00059 0.00366 -0.00416 -0.00050 2.04321 R13 2.27653 0.03869 0.03137 0.00069 0.03206 2.30859 R14 2.08367 0.00085 -0.00707 0.01309 0.00602 2.08969 R15 1.83164 0.02511 0.03350 -0.00438 0.02912 1.86076 R16 2.26698 0.05322 0.02446 0.01918 0.04364 2.31062 R17 2.17210 0.13765 0.17124 -0.03169 0.13955 2.31165 A1 2.12219 -0.00228 -0.00346 -0.00832 -0.01194 2.11025 A2 2.08888 0.00016 -0.00118 0.00769 0.00659 2.09547 A3 2.07212 0.00211 0.00464 0.00062 0.00534 2.07746 A4 2.09251 0.00305 -0.00136 0.00472 0.00323 2.09574 A5 2.07559 -0.00112 0.00650 -0.01525 -0.00868 2.06692 A6 2.11508 -0.00193 -0.00514 0.01052 0.00545 2.12053 A7 2.08019 0.01051 0.00269 0.02276 0.02547 2.10566 A8 2.11848 -0.00482 -0.00680 0.00376 -0.00305 2.11543 A9 2.08452 -0.00569 0.00411 -0.02652 -0.02242 2.06209 A10 2.10488 -0.01261 0.00131 -0.03029 -0.02881 2.07607 A11 2.09743 -0.02787 -0.01237 -0.03817 -0.05062 2.04681 A12 2.08087 0.04048 0.01106 0.06846 0.07943 2.16030 A13 2.09745 -0.01282 -0.00586 -0.01188 -0.01761 2.07983 A14 2.05391 0.05212 0.02705 0.06086 0.08784 2.14175 A15 2.13183 -0.03929 -0.02119 -0.04897 -0.07023 2.06160 A16 2.06915 0.01415 0.00668 0.02301 0.02966 2.09881 A17 2.09873 -0.00781 -0.00109 -0.01964 -0.02071 2.07802 A18 2.11531 -0.00634 -0.00559 -0.00337 -0.00895 2.10636 A19 2.10607 0.04204 0.01232 0.07941 0.09174 2.19781 A20 2.04836 -0.01853 0.00641 -0.06194 -0.05553 1.99283 A21 2.12875 -0.02350 -0.01873 -0.01747 -0.03621 2.09255 A22 1.87097 0.01217 0.03576 -0.03591 -0.00015 1.87081 A23 2.08918 -0.01767 0.00200 -0.04614 -0.04414 2.04504 A24 2.02122 0.01373 0.01736 0.00173 0.01909 2.04031 A25 2.17278 0.00394 -0.01936 0.04441 0.02505 2.19783 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.137651 0.000450 NO RMS Force 0.023132 0.000300 NO Maximum Displacement 0.498255 0.001800 NO RMS Displacement 0.100074 0.001200 NO Predicted change in Energy=-2.995065D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075500 0.000000 0.028707 2 6 0 0.058602 0.000000 1.423651 3 6 0 1.239184 0.000000 2.126615 4 6 0 2.469982 0.000000 1.456029 5 6 0 2.479144 0.000000 0.024405 6 6 0 1.264499 0.000000 -0.663713 7 1 0 1.242742 0.000000 -1.744715 8 6 0 3.703243 0.000000 -0.750835 9 8 0 4.838100 0.000000 -0.298574 10 1 0 3.546172 0.000000 -1.845438 11 8 0 3.546862 0.000000 2.186308 12 1 0 4.315680 0.000000 1.571086 13 1 0 1.247368 0.000000 3.206994 14 1 0 -0.896320 0.000000 1.925667 15 7 0 -1.176689 0.000000 -0.716431 16 8 0 -1.100268 0.000000 -1.936767 17 8 0 -2.210182 0.000000 -0.061992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395047 0.000000 3 C 2.399037 1.374021 0.000000 4 C 2.787614 2.411597 1.401624 0.000000 5 C 2.403649 2.795875 2.440653 1.431653 0.000000 6 C 1.375923 2.410659 2.790443 2.438543 1.396019 7 H 2.123083 3.382415 3.871332 3.427955 2.158351 8 C 3.710554 4.244032 3.788312 2.528078 1.448936 9 O 4.773833 5.080322 4.339786 2.947307 2.380964 10 H 3.944361 4.780177 4.593408 3.472444 2.152872 11 O 4.087248 3.570659 2.308450 1.301146 2.411191 12 H 4.511991 4.259630 3.126250 1.849281 2.401059 13 H 3.387445 2.143240 1.080410 2.135571 3.412645 14 H 2.131405 1.078840 2.144938 3.398904 3.874088 15 N 1.457123 2.471011 3.730865 4.244736 3.730141 16 O 2.290309 3.554629 4.688722 4.925215 4.081469 17 O 2.287481 2.711921 4.085111 4.920195 4.690123 6 7 8 9 10 6 C 0.000000 7 H 1.081221 0.000000 8 C 2.440300 2.653651 0.000000 9 O 3.592207 3.875297 1.221655 0.000000 10 H 2.569533 2.305631 1.105815 2.015408 0.000000 11 O 3.651273 4.556524 2.941303 2.800345 4.031745 12 H 3.782066 4.520783 2.401332 1.941276 3.502110 13 H 3.870745 4.951711 4.657868 5.018203 5.550817 14 H 3.372540 4.248210 5.321621 6.150677 5.827260 15 N 2.441757 2.628881 4.880053 6.029286 4.855931 16 O 2.685664 2.350868 4.947742 6.160186 4.647337 17 O 3.526398 3.841125 5.953412 7.052252 6.026300 11 12 13 14 15 11 O 0.000000 12 H 0.984671 0.000000 13 H 2.515845 3.477173 0.000000 14 H 4.450821 5.224047 2.497439 0.000000 15 N 5.544170 5.949693 4.611867 2.656932 0.000000 16 O 6.212533 6.452714 5.654173 3.867814 1.222726 17 O 6.180487 6.727096 4.758248 2.382650 1.223274 16 17 16 O 0.000000 17 O 2.178690 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 -1.196287 0.205865 0.000000 2 6 0 -1.227999 -1.188821 0.000000 3 6 0 -0.054949 -1.904284 0.000000 4 6 0 1.182901 -1.246807 0.000000 5 6 0 1.207268 0.184638 0.000000 6 6 0 0.000000 0.885618 0.000000 7 1 0 -0.010275 1.966790 0.000000 8 6 0 2.439532 0.946834 0.000000 9 8 0 3.569521 0.482546 0.000000 10 1 0 2.294094 2.043043 0.000000 11 8 0 2.251965 -1.988482 0.000000 12 1 0 3.027273 -1.381460 0.000000 13 1 0 -0.058240 -2.984689 0.000000 14 1 0 -2.188199 -1.680666 0.000000 15 7 0 -2.440490 0.964260 0.000000 16 8 0 -2.351113 2.183715 0.000000 17 8 0 -3.480876 0.320834 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0765968 0.5963617 0.4633079 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 664.2137787030 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= 2.46D-06 NBF= 253 101 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 253 101 Initial guess from the checkpoint file: "/scratch/webmo-13362/402077/Gau-5972.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000000 0.000000 -0.008660 Ang= -0.99 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -625.505738388 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0034 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 0.003383808 0.000000000 0.000285608 2 6 -0.003083288 0.000000000 -0.000181875 3 6 -0.000519568 0.000000000 0.000224443 4 6 -0.029372057 0.000000000 -0.018958356 5 6 -0.003978995 0.000000000 0.009642763 6 6 0.001802139 0.000000000 0.000237259 7 1 0.001146331 0.000000000 -0.000667010 8 6 0.003751198 0.000000000 -0.006043034 9 8 -0.002178901 0.000000000 0.008803270 10 1 0.001355248 0.000000000 -0.000290527 11 8 0.032254416 0.000000000 0.002277826 12 1 0.002986421 0.000000000 0.003517169 13 1 -0.000212505 0.000000000 0.001295341 14 1 -0.000884282 0.000000000 0.001826207 15 7 0.005644003 0.000000000 0.005654427 16 8 -0.005346093 0.000000000 -0.005397199 17 8 -0.006747875 0.000000000 -0.002226312 ------------------------------------------------------------------- Cartesian Forces: Max 0.032254416 RMS 0.007325561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032419160 RMS 0.006265128 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= -1.72D-02 DEPred=-3.00D-02 R= 5.73D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 8.4853D-01 8.0720D-01 Trust test= 5.73D-01 RLast= 2.69D-01 DXMaxT set to 8.07D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.00369 Eigenvalues --- 0.01274 0.01309 0.01512 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15853 Eigenvalues --- 0.16000 0.16002 0.16010 0.17185 0.22230 Eigenvalues --- 0.22442 0.23521 0.24383 0.24811 0.25000 Eigenvalues --- 0.25057 0.25116 0.27875 0.30141 0.31083 Eigenvalues --- 0.34685 0.34793 0.34813 0.34814 0.37111 Eigenvalues --- 0.37903 0.38570 0.40355 0.41397 0.41731 Eigenvalues --- 0.41813 0.48894 0.74199 0.79432 0.89327 RFO step: Lambda=-6.16868906D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.18645. Iteration 1 RMS(Cart)= 0.04797740 RMS(Int)= 0.00125873 Iteration 2 RMS(Cart)= 0.00165412 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000393 ClnCor: largest displacement from symmetrization is 4.67D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63626 0.00441 -0.00041 0.00448 0.00407 2.64033 R2 2.60012 0.00506 0.00009 0.00838 0.00847 2.60859 R3 2.75356 0.00655 -0.00823 0.01140 0.00317 2.75673 R4 2.59652 0.00378 0.00067 0.00580 0.00648 2.60300 R5 2.03871 0.00163 0.00007 0.00352 0.00358 2.04229 R6 2.64869 0.00248 -0.00511 0.00031 -0.00479 2.64390 R7 2.04168 0.00129 -0.00007 0.00243 0.00236 2.04403 R8 2.70543 -0.01441 -0.01206 -0.01669 -0.02875 2.67669 R9 2.45881 0.03242 -0.00294 0.07719 0.07424 2.53305 R10 2.63809 0.00003 -0.00323 -0.00087 -0.00411 2.63398 R11 2.73809 0.00115 -0.00356 0.02212 0.01856 2.75665 R12 2.04321 0.00064 0.00009 0.00159 0.00168 2.04490 R13 2.30859 0.00123 -0.00598 0.00580 -0.00018 2.30841 R14 2.08969 0.00010 -0.00112 -0.00325 -0.00437 2.08532 R15 1.86076 0.00014 -0.00543 0.00202 -0.00341 1.85735 R16 2.31062 0.00505 -0.00814 0.00621 -0.00193 2.30869 R17 2.31165 0.00451 -0.02602 0.05983 0.03381 2.34547 A1 2.11025 -0.00146 0.00223 0.00439 0.00661 2.11687 A2 2.09547 -0.00170 -0.00123 -0.00953 -0.01076 2.08471 A3 2.07746 0.00315 -0.00100 0.00514 0.00415 2.08161 A4 2.09574 -0.00105 -0.00060 -0.00248 -0.00308 2.09267 A5 2.06692 0.00175 0.00162 0.01059 0.01220 2.07912 A6 2.12053 -0.00071 -0.00102 -0.00810 -0.00912 2.11140 A7 2.10566 -0.00202 -0.00475 -0.00850 -0.01323 2.09243 A8 2.11543 0.00078 0.00057 -0.00257 -0.00200 2.11343 A9 2.06209 0.00123 0.00418 0.01106 0.01524 2.07733 A10 2.07607 0.00240 0.00537 0.01174 0.01711 2.09318 A11 2.04681 0.01293 0.00944 0.01779 0.02722 2.07404 A12 2.16030 -0.01533 -0.01481 -0.02952 -0.04434 2.11596 A13 2.07983 0.00474 0.00328 0.00248 0.00576 2.08559 A14 2.14175 -0.01918 -0.01638 -0.02296 -0.03933 2.10242 A15 2.06160 0.01444 0.01309 0.02048 0.03357 2.09517 A16 2.09881 -0.00262 -0.00553 -0.00763 -0.01318 2.08563 A17 2.07802 0.00249 0.00386 0.01034 0.01421 2.09223 A18 2.10636 0.00013 0.00167 -0.00271 -0.00103 2.10533 A19 2.19781 -0.01479 -0.01710 -0.02708 -0.04418 2.15363 A20 1.99283 0.00884 0.01035 0.02916 0.03952 2.03235 A21 2.09255 0.00595 0.00675 -0.00209 0.00466 2.09721 A22 1.87081 0.00858 0.00003 0.01501 0.01504 1.88585 A23 2.04504 0.00451 0.00823 0.01660 0.02483 2.06987 A24 2.04031 0.00409 -0.00356 0.01098 0.00742 2.04773 A25 2.19783 -0.00860 -0.00467 -0.02758 -0.03225 2.16558 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.032419 0.000450 NO RMS Force 0.006265 0.000300 NO Maximum Displacement 0.235292 0.001800 NO RMS Displacement 0.048682 0.001200 NO Predicted change in Energy=-3.156002D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066026 0.000000 0.022735 2 6 0 0.050579 0.000000 1.419851 3 6 0 1.237010 0.000000 2.119671 4 6 0 2.453775 0.000000 1.429062 5 6 0 2.462485 0.000000 0.012648 6 6 0 1.253536 0.000000 -0.681068 7 1 0 1.238837 0.000000 -1.763080 8 6 0 3.724437 0.000000 -0.719099 9 8 0 4.817663 0.000000 -0.174062 10 1 0 3.653947 0.000000 -1.820347 11 8 0 3.595604 0.000000 2.131193 12 1 0 4.344534 0.000000 1.494690 13 1 0 1.247506 0.000000 3.201276 14 1 0 -0.899270 0.000000 1.935386 15 7 0 -1.196331 0.000000 -0.708393 16 8 0 -1.164706 0.000000 -1.929689 17 8 0 -2.242010 0.000000 -0.039773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397201 0.000000 3 C 2.401737 1.377449 0.000000 4 C 2.771119 2.403214 1.399091 0.000000 5 C 2.396480 2.792402 2.437485 1.416441 0.000000 6 C 1.380406 2.420943 2.800787 2.427596 1.393843 7 H 2.136498 3.397500 3.882751 3.415530 2.156507 8 C 3.732867 4.251157 3.774375 2.495832 1.458759 9 O 4.755711 5.026495 4.252328 2.856217 2.362568 10 H 4.033625 4.845941 4.622264 3.463968 2.186196 11 O 4.111388 3.615689 2.358622 1.340433 2.402539 12 H 4.524631 4.294607 3.169748 1.891897 2.395529 13 H 3.391020 2.146185 1.081656 2.143788 3.412261 14 H 2.142435 1.080736 2.144214 3.391058 3.872766 15 N 1.458799 2.466619 3.730830 4.229892 3.729187 16 O 2.307956 3.563192 4.708031 4.937065 4.114509 17 O 2.308882 2.717805 4.094726 4.920150 4.704787 6 7 8 9 10 6 C 0.000000 7 H 1.082112 0.000000 8 C 2.471194 2.695943 0.000000 9 O 3.600008 3.915735 1.221560 0.000000 10 H 2.657053 2.415789 1.103502 2.016058 0.000000 11 O 3.659794 4.551891 2.853202 2.609144 3.951970 12 H 3.779972 4.500936 2.298996 1.734528 3.386205 13 H 3.882348 4.964364 4.637297 4.913139 5.568452 14 H 3.388274 4.272020 5.331506 6.093693 5.902314 15 N 2.450020 2.653754 4.920780 6.037685 4.976107 16 O 2.721571 2.409310 5.036789 6.234658 4.819893 17 O 3.553886 3.884081 6.004996 7.060951 6.158957 11 12 13 14 15 11 O 0.000000 12 H 0.982869 0.000000 13 H 2.580434 3.536102 0.000000 14 H 4.499137 5.262289 2.492213 0.000000 15 N 5.570089 5.962781 4.610624 2.660416 0.000000 16 O 6.257101 6.486763 5.669706 3.874179 1.221706 17 O 6.228229 6.762924 4.762470 2.388347 1.241168 16 17 16 O 0.000000 17 O 2.175401 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 -1.195944 0.219821 0.000000 2 6 0 -1.228304 -1.177004 0.000000 3 6 0 -0.050433 -1.891137 0.000000 4 6 0 1.174604 -1.215310 0.000000 5 6 0 1.200461 0.200895 0.000000 6 6 0 0.000000 0.909197 0.000000 7 1 0 -0.001599 1.991307 0.000000 8 6 0 2.471181 0.917310 0.000000 9 8 0 3.557728 0.359078 0.000000 10 1 0 2.414028 2.019331 0.000000 11 8 0 2.307849 -1.931213 0.000000 12 1 0 3.064430 -1.303824 0.000000 13 1 0 -0.053032 -2.972790 0.000000 14 1 0 -2.184325 -1.681002 0.000000 15 7 0 -2.449357 0.966180 0.000000 16 8 0 -2.402948 2.187003 0.000000 17 8 0 -3.503054 0.310268 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1657353 0.5861607 0.4613070 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 663.8073999955 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= 2.56D-06 NBF= 253 101 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 253 101 Initial guess from the checkpoint file: "/scratch/webmo-13362/402077/Gau-5972.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000717 Ang= 0.08 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -625.508562689 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 0.000552601 0.000000000 -0.001859673 2 6 -0.000194887 0.000000000 0.001094390 3 6 -0.000319885 0.000000000 0.000771032 4 6 0.009448255 0.000000000 0.004520186 5 6 0.000362992 0.000000000 -0.002126458 6 6 -0.000739719 0.000000000 -0.000120509 7 1 -0.000290393 0.000000000 -0.000233821 8 6 -0.003687083 0.000000000 0.000678315 9 8 0.004481975 0.000000000 0.000122934 10 1 -0.000162995 0.000000000 -0.000214925 11 8 -0.010382674 0.000000000 0.000920225 12 1 0.002548721 0.000000000 -0.003291395 13 1 0.000474663 0.000000000 0.000154971 14 1 -0.000150776 0.000000000 -0.000299122 15 7 -0.016964999 0.000000000 0.010458630 16 8 0.002501397 0.000000000 -0.003645905 17 8 0.012522807 0.000000000 -0.006928875 ------------------------------------------------------------------- Cartesian Forces: Max 0.016964999 RMS 0.004207589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014282531 RMS 0.002227618 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= -2.82D-03 DEPred=-3.16D-03 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.3575D+00 4.2900D-01 Trust test= 8.95D-01 RLast= 1.43D-01 DXMaxT set to 8.07D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.00369 Eigenvalues --- 0.01276 0.01313 0.01518 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15707 Eigenvalues --- 0.15984 0.16000 0.16007 0.17168 0.22226 Eigenvalues --- 0.22432 0.23555 0.24505 0.24722 0.25000 Eigenvalues --- 0.25073 0.25136 0.27705 0.30417 0.31143 Eigenvalues --- 0.34683 0.34808 0.34813 0.34818 0.36946 Eigenvalues --- 0.38411 0.40199 0.41028 0.41461 0.41775 Eigenvalues --- 0.46055 0.53671 0.73536 0.76533 0.90785 RFO step: Lambda=-3.57853039D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.18781. Iteration 1 RMS(Cart)= 0.00773798 RMS(Int)= 0.00004248 Iteration 2 RMS(Cart)= 0.00004412 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 ClnCor: largest displacement from symmetrization is 1.27D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64033 0.00142 -0.00076 0.00395 0.00319 2.64351 R2 2.60859 0.00019 -0.00159 0.00200 0.00041 2.60900 R3 2.75673 0.00174 -0.00059 0.00962 0.00903 2.76576 R4 2.60300 0.00135 -0.00122 0.00314 0.00192 2.60492 R5 2.04229 -0.00001 -0.00067 0.00095 0.00028 2.04258 R6 2.64390 0.00105 0.00090 0.00288 0.00377 2.64767 R7 2.04403 0.00016 -0.00044 0.00105 0.00061 2.04464 R8 2.67669 0.00244 0.00540 -0.00039 0.00501 2.68170 R9 2.53305 -0.00792 -0.01394 0.00461 -0.00933 2.52372 R10 2.63398 0.00181 0.00077 0.00287 0.00364 2.63762 R11 2.75665 0.00025 -0.00349 0.00489 0.00141 2.75806 R12 2.04490 0.00024 -0.00032 0.00083 0.00051 2.04541 R13 2.30841 0.00407 0.00003 0.00470 0.00473 2.31314 R14 2.08532 0.00023 0.00082 0.00045 0.00128 2.08659 R15 1.85735 0.00407 0.00064 0.00755 0.00819 1.86555 R16 2.30869 0.00371 0.00036 0.00544 0.00580 2.31449 R17 2.34547 -0.01428 -0.00635 -0.01864 -0.02499 2.32047 A1 2.11687 -0.00063 -0.00124 -0.00197 -0.00321 2.11366 A2 2.08471 0.00082 0.00202 -0.00008 0.00194 2.08665 A3 2.08161 -0.00019 -0.00078 0.00205 0.00127 2.08288 A4 2.09267 0.00032 0.00058 0.00028 0.00086 2.09353 A5 2.07912 -0.00050 -0.00229 0.00067 -0.00162 2.07750 A6 2.11140 0.00018 0.00171 -0.00096 0.00076 2.11216 A7 2.09243 0.00053 0.00249 0.00035 0.00283 2.09526 A8 2.11343 0.00022 0.00038 0.00122 0.00159 2.11502 A9 2.07733 -0.00075 -0.00286 -0.00156 -0.00442 2.07291 A10 2.09318 -0.00083 -0.00321 -0.00055 -0.00377 2.08942 A11 2.07404 -0.00143 -0.00511 0.00220 -0.00291 2.07112 A12 2.11596 0.00226 0.00833 -0.00165 0.00668 2.12264 A13 2.08559 -0.00019 -0.00108 0.00069 -0.00040 2.08520 A14 2.10242 0.00130 0.00739 -0.00444 0.00295 2.10537 A15 2.09517 -0.00111 -0.00631 0.00375 -0.00256 2.09262 A16 2.08563 0.00081 0.00247 0.00120 0.00368 2.08931 A17 2.09223 -0.00070 -0.00267 -0.00011 -0.00278 2.08945 A18 2.10533 -0.00011 0.00019 -0.00109 -0.00090 2.10442 A19 2.15363 0.00301 0.00830 0.00318 0.01148 2.16510 A20 2.03235 -0.00166 -0.00742 0.00149 -0.00593 2.02641 A21 2.09721 -0.00135 -0.00088 -0.00467 -0.00554 2.09167 A22 1.88585 -0.00159 -0.00282 0.00017 -0.00265 1.88320 A23 2.06987 -0.00299 -0.00466 -0.00630 -0.01096 2.05891 A24 2.04773 0.00043 -0.00139 0.00597 0.00458 2.05231 A25 2.16558 0.00256 0.00606 0.00033 0.00638 2.17197 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.014283 0.000450 NO RMS Force 0.002228 0.000300 NO Maximum Displacement 0.037046 0.001800 NO RMS Displacement 0.007738 0.001200 NO Predicted change in Energy=-3.649255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063533 0.000000 0.024323 2 6 0 0.049904 0.000000 1.423143 3 6 0 1.237527 0.000000 2.122943 4 6 0 2.457667 0.000000 1.434247 5 6 0 2.464420 0.000000 0.015171 6 6 0 1.252563 0.000000 -0.677341 7 1 0 1.236904 0.000000 -1.759610 8 6 0 3.723826 0.000000 -0.722424 9 8 0 4.827793 0.000000 -0.193666 10 1 0 3.641975 0.000000 -1.823563 11 8 0 3.591574 0.000000 2.139800 12 1 0 4.345490 0.000000 1.502475 13 1 0 1.250239 0.000000 3.204847 14 1 0 -0.900233 0.000000 1.938459 15 7 0 -1.202497 0.000000 -0.709995 16 8 0 -1.156602 0.000000 -1.933912 17 8 0 -2.240463 0.000000 -0.053896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398887 0.000000 3 C 2.404677 1.378466 0.000000 4 C 2.778446 2.407789 1.401087 0.000000 5 C 2.400905 2.795045 2.438847 1.419092 0.000000 6 C 1.380624 2.420418 2.800324 2.431271 1.395768 7 H 2.135231 3.396893 3.882553 3.419208 2.157926 8 C 3.735689 4.254546 3.778597 2.500877 1.459503 9 O 4.769245 5.044036 4.272785 2.875343 2.372582 10 H 4.027397 4.841908 4.621286 3.466397 2.183478 11 O 4.113674 3.613450 2.354107 1.335496 2.405104 12 H 4.529910 4.296319 3.169293 1.889055 2.398020 13 H 3.394703 2.148319 1.081979 2.143107 3.412957 14 H 2.143074 1.080885 2.145705 3.395545 3.875556 15 N 1.463576 2.473618 3.738884 4.242001 3.737934 16 O 2.307252 3.567279 4.710619 4.940388 4.112266 17 O 2.305324 2.725330 4.103053 4.928184 4.705390 6 7 8 9 10 6 C 0.000000 7 H 1.082382 0.000000 8 C 2.471674 2.694538 0.000000 9 O 3.607799 3.917482 1.224062 0.000000 10 H 2.650115 2.405921 1.104177 2.015621 0.000000 11 O 3.661591 4.555202 2.865278 2.640702 3.963684 12 H 3.783886 4.506052 2.310118 1.763381 3.399627 13 H 3.882189 4.964475 4.641346 4.934449 5.568241 14 H 3.387764 4.271190 5.335000 6.111976 5.897836 15 N 2.455277 2.655629 4.926339 6.052355 4.970809 16 O 2.717177 2.399844 5.028547 6.232291 4.799846 17 O 3.548227 3.873182 6.001639 7.069638 6.142865 11 12 13 14 15 11 O 0.000000 12 H 0.987205 0.000000 13 H 2.572192 3.532513 0.000000 14 H 4.496317 5.263810 2.495650 0.000000 15 N 5.577136 5.972871 4.619730 2.665647 0.000000 16 O 6.256221 6.487047 5.674481 3.880849 1.224777 17 O 6.230968 6.767353 4.775397 2.401187 1.227941 16 17 16 O 0.000000 17 O 2.170072 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 -1.198941 0.219349 0.000000 2 6 0 -1.232569 -1.179133 0.000000 3 6 0 -0.055073 -1.895842 0.000000 4 6 0 1.174789 -1.224662 0.000000 5 6 0 1.201832 0.194173 0.000000 6 6 0 0.000000 0.903940 0.000000 7 1 0 -0.000184 1.986323 0.000000 8 6 0 2.471655 0.913685 0.000000 9 8 0 3.567949 0.369197 0.000000 10 1 0 2.405556 2.015882 0.000000 11 8 0 2.298492 -1.946356 0.000000 12 1 0 3.061444 -1.319875 0.000000 13 1 0 -0.057831 -2.977818 0.000000 14 1 0 -2.189977 -1.680812 0.000000 15 7 0 -2.454342 0.971694 0.000000 16 8 0 -2.390953 2.194829 0.000000 17 8 0 -3.501583 0.330503 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1505152 0.5857133 0.4603363 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 663.2506009700 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= 2.55D-06 NBF= 253 101 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 253 101 Initial guess from the checkpoint file: "/scratch/webmo-13362/402077/Gau-5972.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001281 Ang= 0.15 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -625.508927744 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 0.001094177 0.000000000 -0.000340661 2 6 0.000027091 0.000000000 -0.000137914 3 6 -0.000062801 0.000000000 0.000008179 4 6 0.003371626 0.000000000 0.001529770 5 6 0.000635097 0.000000000 -0.000218107 6 6 -0.000260157 0.000000000 -0.000021935 7 1 -0.000099570 0.000000000 -0.000037304 8 6 -0.000757373 0.000000000 0.000061636 9 8 -0.000720071 0.000000000 0.001344520 10 1 -0.000229373 0.000000000 0.000126879 11 8 -0.002753626 0.000000000 -0.002062540 12 1 0.000152227 0.000000000 -0.000432630 13 1 0.000131322 0.000000000 -0.000011152 14 1 -0.000076142 0.000000000 -0.000041275 15 7 -0.003027767 0.000000000 0.002293568 16 8 0.001165591 0.000000000 -0.002053191 17 8 0.001409748 0.000000000 -0.000007842 ------------------------------------------------------------------- Cartesian Forces: Max 0.003371626 RMS 0.001015653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003526971 RMS 0.000815737 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= -3.65D-04 DEPred=-3.65D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 1.3575D+00 1.1729D-01 Trust test= 1.00D+00 RLast= 3.91D-02 DXMaxT set to 8.07D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.00369 Eigenvalues --- 0.01276 0.01312 0.01517 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15694 Eigenvalues --- 0.15896 0.16001 0.16004 0.16988 0.21507 Eigenvalues --- 0.22340 0.23345 0.23676 0.24557 0.25000 Eigenvalues --- 0.25085 0.25294 0.27806 0.29687 0.34688 Eigenvalues --- 0.34760 0.34812 0.34813 0.36414 0.36851 Eigenvalues --- 0.38391 0.39773 0.41076 0.41468 0.41741 Eigenvalues --- 0.47710 0.58374 0.60739 0.78475 0.87384 RFO step: Lambda=-1.32150101D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.03564. Iteration 1 RMS(Cart)= 0.00602549 RMS(Int)= 0.00001467 Iteration 2 RMS(Cart)= 0.00001907 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 2.63D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64351 0.00017 0.00011 0.00086 0.00097 2.64448 R2 2.60900 -0.00046 0.00001 -0.00115 -0.00114 2.60786 R3 2.76576 0.00027 0.00032 0.00384 0.00416 2.76992 R4 2.60492 0.00016 0.00007 0.00044 0.00051 2.60543 R5 2.04258 0.00005 0.00001 0.00028 0.00029 2.04287 R6 2.64767 -0.00025 0.00013 0.00030 0.00044 2.64811 R7 2.04464 -0.00001 0.00002 0.00013 0.00015 2.04480 R8 2.68170 -0.00132 0.00018 -0.00120 -0.00102 2.68067 R9 2.52372 -0.00353 -0.00033 -0.00985 -0.01019 2.51354 R10 2.63762 -0.00018 0.00013 0.00023 0.00036 2.63798 R11 2.75806 -0.00225 0.00005 -0.00571 -0.00566 2.75240 R12 2.04541 0.00004 0.00002 0.00022 0.00024 2.04565 R13 2.31314 -0.00007 0.00017 0.00114 0.00131 2.31445 R14 2.08659 -0.00011 0.00005 -0.00014 -0.00009 2.08650 R15 1.86555 0.00040 0.00029 0.00284 0.00313 1.86867 R16 2.31449 0.00209 0.00021 0.00438 0.00459 2.31908 R17 2.32047 -0.00120 -0.00089 -0.00128 -0.00217 2.31831 A1 2.11366 0.00012 -0.00011 0.00027 0.00016 2.11382 A2 2.08665 -0.00026 0.00007 -0.00127 -0.00120 2.08545 A3 2.08288 0.00014 0.00005 0.00099 0.00104 2.08392 A4 2.09353 0.00009 0.00003 0.00074 0.00077 2.09430 A5 2.07750 -0.00012 -0.00006 -0.00066 -0.00072 2.07678 A6 2.11216 0.00003 0.00003 -0.00008 -0.00006 2.11211 A7 2.09526 -0.00040 0.00010 -0.00088 -0.00078 2.09448 A8 2.11502 0.00034 0.00006 0.00163 0.00169 2.11671 A9 2.07291 0.00007 -0.00016 -0.00076 -0.00091 2.07200 A10 2.08942 0.00000 -0.00013 -0.00082 -0.00096 2.08846 A11 2.07112 0.00116 -0.00010 0.00240 0.00230 2.07342 A12 2.12264 -0.00116 0.00024 -0.00158 -0.00134 2.12130 A13 2.08520 0.00087 -0.00001 0.00244 0.00242 2.08762 A14 2.10537 -0.00258 0.00011 -0.00667 -0.00657 2.09880 A15 2.09262 0.00171 -0.00009 0.00424 0.00415 2.09676 A16 2.08931 -0.00068 0.00013 -0.00175 -0.00162 2.08769 A17 2.08945 0.00024 -0.00010 0.00021 0.00011 2.08956 A18 2.10442 0.00044 -0.00003 0.00154 0.00151 2.10594 A19 2.16510 -0.00218 0.00041 -0.00498 -0.00457 2.16053 A20 2.02641 0.00084 -0.00021 0.00178 0.00157 2.02798 A21 2.09167 0.00134 -0.00020 0.00320 0.00300 2.09467 A22 1.88320 -0.00043 -0.00009 -0.00320 -0.00329 1.87990 A23 2.05891 -0.00110 -0.00039 -0.00713 -0.00752 2.05139 A24 2.05231 -0.00032 0.00016 0.00060 0.00076 2.05307 A25 2.17197 0.00142 0.00023 0.00653 0.00675 2.17872 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.003527 0.000450 NO RMS Force 0.000816 0.000300 NO Maximum Displacement 0.030892 0.001800 NO RMS Displacement 0.006025 0.001200 NO Predicted change in Energy=-6.658826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063627 0.000000 0.023727 2 6 0 0.051504 0.000000 1.423074 3 6 0 1.239572 0.000000 2.122649 4 6 0 2.459166 0.000000 1.432518 5 6 0 2.463025 0.000000 0.013972 6 6 0 1.251269 0.000000 -0.679101 7 1 0 1.234388 0.000000 -1.761478 8 6 0 3.723169 0.000000 -0.716407 9 8 0 4.822902 0.000000 -0.177319 10 1 0 3.648038 0.000000 -1.817976 11 8 0 3.590866 0.000000 2.131400 12 1 0 4.341768 0.000000 1.487980 13 1 0 1.254445 0.000000 3.204606 14 1 0 -0.898583 0.000000 1.938805 15 7 0 -1.205981 0.000000 -0.708807 16 8 0 -1.153570 0.000000 -1.934892 17 8 0 -2.241984 0.000000 -0.051751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399400 0.000000 3 C 2.405893 1.378735 0.000000 4 C 2.779083 2.407681 1.401317 0.000000 5 C 2.399418 2.793027 2.437900 1.418551 0.000000 6 C 1.380021 2.420449 2.801774 2.432684 1.395959 7 H 2.134862 3.397144 3.884130 3.420774 2.159114 8 C 3.733637 4.249530 3.772068 2.493107 1.456509 9 O 4.763519 5.032643 4.257946 2.859864 2.367617 10 H 4.029872 4.841432 4.618358 3.461088 2.181809 11 O 4.108978 3.609544 2.351310 1.330106 2.399068 12 H 4.521783 4.290755 3.166453 1.883419 2.387964 13 H 3.396475 2.149634 1.082060 2.142814 3.411863 14 H 2.143216 1.081038 2.146043 3.395704 3.873679 15 N 1.465780 2.475113 3.741373 4.244830 3.739521 16 O 2.306025 3.567651 4.710707 4.938756 4.108263 17 O 2.306846 2.726756 4.104784 4.929896 4.705468 6 7 8 9 10 6 C 0.000000 7 H 1.082509 0.000000 8 C 2.472182 2.699298 0.000000 9 O 3.606708 3.922626 1.224756 0.000000 10 H 2.653590 2.414311 1.104128 2.017935 0.000000 11 O 3.656861 4.550548 2.850878 2.616886 3.949790 12 H 3.774576 4.496086 2.289538 1.733410 3.377959 13 H 3.883708 4.966125 4.633459 4.916432 5.563778 14 H 3.387520 4.271026 5.330173 6.100276 5.897895 15 N 2.457429 2.657728 4.929156 6.052265 4.979132 16 O 2.712980 2.394246 5.026658 6.229548 4.803031 17 O 3.549139 3.874059 6.002069 7.066002 6.149139 11 12 13 14 15 11 O 0.000000 12 H 0.988859 0.000000 13 H 2.571116 3.532474 0.000000 14 H 4.493578 5.259707 2.497555 0.000000 15 N 5.574632 5.966858 4.622608 2.665398 0.000000 16 O 6.248552 6.474163 5.675647 3.882080 1.227204 17 O 6.228025 6.761402 4.777958 2.401467 1.226795 16 17 16 O 0.000000 17 O 2.175055 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 -1.198167 0.221829 0.000000 2 6 0 -1.231519 -1.177173 0.000000 3 6 0 -0.054200 -1.894691 0.000000 4 6 0 1.175723 -1.223142 0.000000 5 6 0 1.201102 0.195182 0.000000 6 6 0 0.000000 0.906558 0.000000 7 1 0 -0.000459 1.989067 0.000000 8 6 0 2.472182 0.906360 0.000000 9 8 0 3.563609 0.350650 0.000000 10 1 0 2.413771 2.008942 0.000000 11 8 0 2.296691 -1.939112 0.000000 12 1 0 3.057267 -1.307158 0.000000 13 1 0 -0.055743 -2.976750 0.000000 14 1 0 -2.189320 -1.678432 0.000000 15 7 0 -2.456516 0.973540 0.000000 16 8 0 -2.385511 2.198688 0.000000 17 8 0 -3.502368 0.332276 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1616666 0.5858672 0.4609405 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 663.7010462616 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= 2.55D-06 NBF= 253 101 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 253 101 Initial guess from the checkpoint file: "/scratch/webmo-13362/402077/Gau-5972.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000654 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -625.508985611 A.U. after 11 cycles NFock= 11 Conv=0.88D-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 -0.000138683 0.000000000 0.000100527 2 6 0.000284485 0.000000000 0.000117864 3 6 -0.000787597 0.000000000 -0.000168079 4 6 0.000111787 0.000000000 0.000730083 5 6 0.000032106 0.000000000 -0.000581847 6 6 -0.000197942 0.000000000 -0.000136629 7 1 0.000007987 0.000000000 0.000091039 8 6 -0.000752272 0.000000000 -0.000474295 9 8 0.000206685 0.000000000 0.000208242 10 1 0.000203001 0.000000000 0.000186997 11 8 -0.000006341 0.000000000 0.000112464 12 1 0.000488498 0.000000000 -0.000093745 13 1 -0.000039382 0.000000000 -0.000061617 14 1 0.000003964 0.000000000 -0.000044599 15 7 0.000777232 0.000000000 0.000176409 16 8 -0.000919455 0.000000000 0.000749422 17 8 0.000725926 0.000000000 -0.000912235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919455 RMS 0.000352748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001101062 RMS 0.000294317 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= -5.79D-05 DEPred=-6.66D-05 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 1.3575D+00 6.2023D-02 Trust test= 8.69D-01 RLast= 2.07D-02 DXMaxT set to 8.07D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.00369 Eigenvalues --- 0.01276 0.01313 0.01517 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15617 Eigenvalues --- 0.15850 0.15997 0.16011 0.17409 0.21825 Eigenvalues --- 0.22324 0.23083 0.23679 0.24667 0.25009 Eigenvalues --- 0.25197 0.27100 0.27710 0.29484 0.33557 Eigenvalues --- 0.34671 0.34812 0.34816 0.34885 0.38246 Eigenvalues --- 0.39237 0.40531 0.41034 0.41605 0.42930 Eigenvalues --- 0.49756 0.54152 0.59866 0.79470 0.82422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.00433216D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87920 0.12080 Iteration 1 RMS(Cart)= 0.00149369 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.46D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64448 -0.00014 -0.00012 -0.00027 -0.00039 2.64410 R2 2.60786 -0.00029 0.00014 -0.00096 -0.00082 2.60704 R3 2.76992 -0.00051 -0.00050 -0.00063 -0.00114 2.76879 R4 2.60543 -0.00047 -0.00006 -0.00098 -0.00105 2.60439 R5 2.04287 -0.00002 -0.00004 -0.00001 -0.00005 2.04282 R6 2.64811 0.00035 -0.00005 0.00083 0.00077 2.64888 R7 2.04480 -0.00006 -0.00002 -0.00014 -0.00016 2.04464 R8 2.68067 0.00073 0.00012 0.00159 0.00171 2.68239 R9 2.51354 0.00042 0.00123 -0.00107 0.00016 2.51369 R10 2.63798 -0.00008 -0.00004 -0.00007 -0.00012 2.63786 R11 2.75240 -0.00026 0.00068 -0.00180 -0.00111 2.75129 R12 2.04565 -0.00009 -0.00003 -0.00019 -0.00021 2.04543 R13 2.31445 0.00028 -0.00016 0.00056 0.00040 2.31485 R14 2.08650 -0.00020 0.00001 -0.00056 -0.00055 2.08595 R15 1.86867 0.00043 -0.00038 0.00159 0.00122 1.86989 R16 2.31908 -0.00079 -0.00055 0.00006 -0.00049 2.31859 R17 2.31831 -0.00110 0.00026 -0.00230 -0.00203 2.31627 A1 2.11382 0.00024 -0.00002 0.00071 0.00070 2.11451 A2 2.08545 -0.00032 0.00014 -0.00131 -0.00117 2.08429 A3 2.08392 0.00008 -0.00013 0.00060 0.00047 2.08439 A4 2.09430 0.00012 -0.00009 0.00042 0.00032 2.09463 A5 2.07678 -0.00010 0.00009 -0.00045 -0.00036 2.07641 A6 2.11211 -0.00002 0.00001 0.00003 0.00004 2.11215 A7 2.09448 0.00003 0.00009 0.00000 0.00010 2.09458 A8 2.11671 -0.00006 -0.00020 0.00000 -0.00020 2.11651 A9 2.07200 0.00002 0.00011 0.00000 0.00011 2.07210 A10 2.08846 -0.00032 0.00012 -0.00112 -0.00101 2.08746 A11 2.07342 0.00023 -0.00028 0.00084 0.00056 2.07398 A12 2.12130 0.00009 0.00016 0.00028 0.00045 2.12175 A13 2.08762 0.00007 -0.00029 0.00083 0.00053 2.08816 A14 2.09880 -0.00001 0.00079 -0.00095 -0.00016 2.09864 A15 2.09676 -0.00006 -0.00050 0.00013 -0.00037 2.09639 A16 2.08769 -0.00014 0.00020 -0.00084 -0.00065 2.08705 A17 2.08956 0.00008 -0.00001 0.00030 0.00029 2.08984 A18 2.10594 0.00006 -0.00018 0.00054 0.00036 2.10630 A19 2.16053 -0.00028 0.00055 -0.00169 -0.00113 2.15940 A20 2.02798 0.00034 -0.00019 0.00186 0.00167 2.02965 A21 2.09467 -0.00006 -0.00036 -0.00018 -0.00054 2.09413 A22 1.87990 0.00046 0.00040 0.00179 0.00219 1.88209 A23 2.05139 0.00108 0.00091 0.00216 0.00306 2.05446 A24 2.05307 -0.00010 -0.00009 -0.00018 -0.00028 2.05279 A25 2.17872 -0.00098 -0.00082 -0.00197 -0.00279 2.17593 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.001101 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.007824 0.001800 NO RMS Displacement 0.001494 0.001200 NO Predicted change in Energy=-7.996991D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064401 0.000000 0.023100 2 6 0 0.051842 0.000000 1.422239 3 6 0 1.238988 0.000000 2.122290 4 6 0 2.459445 0.000000 1.432854 5 6 0 2.462922 0.000000 0.013400 6 6 0 1.251402 0.000000 -0.679961 7 1 0 1.234418 0.000000 -1.762224 8 6 0 3.722477 0.000000 -0.716822 9 8 0 4.821847 0.000000 -0.176514 10 1 0 3.649087 0.000000 -1.818217 11 8 0 3.591094 0.000000 2.131977 12 1 0 4.344003 0.000000 1.489914 13 1 0 1.252949 0.000000 3.204176 14 1 0 -0.898572 0.000000 1.937316 15 7 0 -1.205310 0.000000 -0.708052 16 8 0 -1.157710 0.000000 -1.934072 17 8 0 -2.239663 0.000000 -0.050404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399196 0.000000 3 C 2.405463 1.378182 0.000000 4 C 2.779144 2.407626 1.401726 0.000000 5 C 2.398540 2.792513 2.438325 1.419458 0.000000 6 C 1.379589 2.420370 2.802278 2.433795 1.395898 7 H 2.134554 3.396953 3.884516 3.421873 2.159181 8 C 3.732158 4.248428 3.772038 2.493262 1.455920 9 O 4.761631 5.030801 4.256921 2.858498 2.366558 10 H 4.029940 4.841562 4.619109 3.461894 2.182157 11 O 4.109127 3.609713 2.352126 1.330189 2.400238 12 H 4.523996 4.292695 3.168757 1.885422 2.391352 13 H 3.395864 2.148943 1.081977 2.143178 3.412489 14 H 2.142788 1.081014 2.145549 3.395698 3.873124 15 N 1.465179 2.473575 3.739710 4.244280 3.738505 16 O 2.307397 3.567610 4.711500 4.941660 4.111159 17 O 2.305236 2.723908 4.101415 4.927643 4.703017 6 7 8 9 10 6 C 0.000000 7 H 1.082396 0.000000 8 C 2.471350 2.698759 0.000000 9 O 3.605765 3.922259 1.224968 0.000000 10 H 2.654151 2.415317 1.103837 2.017561 0.000000 11 O 3.658026 4.551782 2.851827 2.616082 3.950619 12 H 3.777902 4.499547 2.292592 1.733585 3.380331 13 H 3.884138 4.966434 4.633875 4.915903 5.564702 14 H 3.387112 4.270391 5.329028 6.098481 5.897900 15 N 2.456873 2.657735 4.927795 6.050550 4.979722 16 O 2.715993 2.398293 5.029704 6.232505 4.808193 17 O 3.547375 3.872927 5.999268 7.062636 6.148376 11 12 13 14 15 11 O 0.000000 12 H 0.989503 0.000000 13 H 2.572262 3.534588 0.000000 14 H 4.493884 5.261632 2.496794 0.000000 15 N 5.574160 5.968747 4.620451 2.663092 0.000000 16 O 6.251712 6.480165 5.675639 3.880051 1.226944 17 O 6.225794 6.761452 4.773953 2.397822 1.225718 16 17 16 O 0.000000 17 O 2.172286 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 -1.197297 0.222183 0.000000 2 6 0 -1.230605 -1.176616 0.000000 3 6 0 -0.053973 -1.894196 0.000000 4 6 0 1.176575 -1.222937 0.000000 5 6 0 1.201103 0.196309 0.000000 6 6 0 0.000000 0.907562 0.000000 7 1 0 -0.000930 1.989958 0.000000 8 6 0 2.471350 0.907770 0.000000 9 8 0 3.562586 0.351217 0.000000 10 1 0 2.414303 2.010132 0.000000 11 8 0 2.297731 -1.938767 0.000000 12 1 0 3.060080 -1.307941 0.000000 13 1 0 -0.056059 -2.976171 0.000000 14 1 0 -2.188555 -1.677540 0.000000 15 7 0 -2.456025 0.972085 0.000000 16 8 0 -2.390247 2.197265 0.000000 17 8 0 -3.500017 0.329850 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1626060 0.5859324 0.4610236 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 663.7753742968 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= 2.55D-06 NBF= 253 101 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 253 101 Initial guess from the checkpoint file: "/scratch/webmo-13362/402077/Gau-5972.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000246 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (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) = -625.508992475 A.U. after 10 cycles NFock= 10 Conv=0.68D-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 -0.000243661 0.000000000 -0.000075607 2 6 0.000019116 0.000000000 0.000107235 3 6 -0.000080237 0.000000000 -0.000045144 4 6 0.000092773 0.000000000 0.000143537 5 6 0.000017330 0.000000000 -0.000096872 6 6 -0.000058070 0.000000000 -0.000023898 7 1 0.000010858 0.000000000 -0.000002579 8 6 -0.000204351 0.000000000 -0.000060621 9 8 0.000260425 0.000000000 0.000023253 10 1 0.000086480 0.000000000 0.000053961 11 8 0.000126443 0.000000000 -0.000023565 12 1 -0.000219194 0.000000000 -0.000055221 13 1 -0.000005696 0.000000000 0.000002425 14 1 0.000009696 0.000000000 -0.000029511 15 7 0.000622404 0.000000000 -0.000429549 16 8 0.000044667 0.000000000 0.000212873 17 8 -0.000478982 0.000000000 0.000299281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622404 RMS 0.000157145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000565332 RMS 0.000102818 Search for a local minimum. Step number 8 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 8 DE= -6.86D-06 DEPred=-8.00D-06 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 6.76D-03 DXNew= 1.3575D+00 2.0294D-02 Trust test= 8.58D-01 RLast= 6.76D-03 DXMaxT set to 8.07D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.00369 Eigenvalues --- 0.01276 0.01313 0.01516 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.14862 Eigenvalues --- 0.15844 0.15979 0.16001 0.17812 0.22155 Eigenvalues --- 0.22345 0.23676 0.24053 0.24704 0.24865 Eigenvalues --- 0.25148 0.26639 0.29291 0.30170 0.30798 Eigenvalues --- 0.34662 0.34801 0.34816 0.34841 0.38221 Eigenvalues --- 0.38923 0.41012 0.41107 0.41680 0.44020 Eigenvalues --- 0.50732 0.58752 0.62393 0.78397 0.78798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.19564314D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86003 0.12284 0.01714 Iteration 1 RMS(Cart)= 0.00069942 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.15D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64410 0.00005 0.00004 0.00009 0.00013 2.64423 R2 2.60704 0.00006 0.00013 -0.00001 0.00012 2.60716 R3 2.76879 -0.00020 0.00009 -0.00076 -0.00067 2.76811 R4 2.60439 -0.00001 0.00014 -0.00019 -0.00005 2.60434 R5 2.04282 -0.00002 0.00000 -0.00006 -0.00005 2.04277 R6 2.64888 0.00006 -0.00012 0.00036 0.00024 2.64912 R7 2.04464 0.00000 0.00002 -0.00002 0.00000 2.04464 R8 2.68239 0.00005 -0.00022 0.00048 0.00025 2.68264 R9 2.51369 -0.00012 0.00015 -0.00032 -0.00016 2.51353 R10 2.63786 0.00005 0.00001 0.00013 0.00014 2.63801 R11 2.75129 0.00012 0.00025 0.00009 0.00034 2.75163 R12 2.04543 0.00000 0.00003 -0.00003 -0.00001 2.04543 R13 2.31485 0.00024 -0.00008 0.00045 0.00037 2.31523 R14 2.08595 -0.00006 0.00008 -0.00028 -0.00020 2.08575 R15 1.86989 -0.00013 -0.00022 0.00015 -0.00008 1.86982 R16 2.31859 -0.00021 -0.00001 -0.00029 -0.00030 2.31829 R17 2.31627 0.00057 0.00032 0.00050 0.00083 2.31710 A1 2.11451 0.00001 -0.00010 0.00016 0.00006 2.11458 A2 2.08429 0.00009 0.00018 0.00006 0.00024 2.08453 A3 2.08439 -0.00010 -0.00008 -0.00022 -0.00030 2.08408 A4 2.09463 -0.00001 -0.00006 0.00004 -0.00002 2.09460 A5 2.07641 -0.00001 0.00006 -0.00019 -0.00013 2.07628 A6 2.11215 0.00003 0.00000 0.00016 0.00015 2.11230 A7 2.09458 0.00000 0.00000 0.00003 0.00003 2.09461 A8 2.11651 -0.00001 0.00000 -0.00006 -0.00006 2.11645 A9 2.07210 0.00000 0.00000 0.00003 0.00003 2.07213 A10 2.08746 0.00003 0.00016 -0.00015 0.00000 2.08746 A11 2.07398 0.00018 -0.00012 0.00085 0.00073 2.07471 A12 2.12175 -0.00021 -0.00004 -0.00069 -0.00073 2.12102 A13 2.08816 -0.00004 -0.00012 0.00003 -0.00008 2.08807 A14 2.09864 -0.00007 0.00014 -0.00045 -0.00031 2.09833 A15 2.09639 0.00011 -0.00002 0.00041 0.00040 2.09679 A16 2.08705 0.00001 0.00012 -0.00011 0.00001 2.08705 A17 2.08984 0.00001 -0.00004 0.00009 0.00005 2.08990 A18 2.10630 -0.00002 -0.00008 0.00002 -0.00006 2.10623 A19 2.15940 0.00009 0.00024 -0.00004 0.00020 2.15960 A20 2.02965 0.00004 -0.00026 0.00072 0.00046 2.03012 A21 2.09413 -0.00013 0.00002 -0.00069 -0.00066 2.09347 A22 1.88209 -0.00035 -0.00025 -0.00121 -0.00146 1.88063 A23 2.05446 -0.00008 -0.00030 0.00042 0.00012 2.05457 A24 2.05279 0.00005 0.00003 0.00011 0.00013 2.05293 A25 2.17593 0.00004 0.00027 -0.00052 -0.00025 2.17568 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000565 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.004347 0.001800 NO RMS Displacement 0.000699 0.001200 YES Predicted change in Energy=-9.597612D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064207 0.000000 0.023298 2 6 0 0.051648 0.000000 1.422506 3 6 0 1.238788 0.000000 2.122515 4 6 0 2.459362 0.000000 1.433025 5 6 0 2.462853 0.000000 0.013437 6 6 0 1.251216 0.000000 -0.679872 7 1 0 1.234218 0.000000 -1.762132 8 6 0 3.722798 0.000000 -0.716471 9 8 0 4.822281 0.000000 -0.175944 10 1 0 3.650276 0.000000 -1.817818 11 8 0 3.591440 0.000000 2.131288 12 1 0 4.342920 0.000000 1.487614 13 1 0 1.252710 0.000000 3.204403 14 1 0 -0.898808 0.000000 1.937446 15 7 0 -1.205022 0.000000 -0.707979 16 8 0 -1.157279 0.000000 -1.933836 17 8 0 -2.239988 0.000000 -0.050481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399264 0.000000 3 C 2.405484 1.378156 0.000000 4 C 2.779226 2.407737 1.401855 0.000000 5 C 2.398667 2.792738 2.438554 1.419592 0.000000 6 C 1.379652 2.420529 2.802415 2.433917 1.395974 7 H 2.134639 3.397115 3.884649 3.421988 2.159210 8 C 3.732633 4.248831 3.772287 2.493312 1.456100 9 O 4.762244 5.031300 4.257269 2.858701 2.367016 10 H 4.031080 4.842502 4.619686 3.462117 2.182537 11 O 4.109136 3.610056 2.352669 1.330102 2.399792 12 H 4.522346 4.291766 3.168397 1.884349 2.389110 13 H 3.395875 2.148885 1.081977 2.143312 3.412727 14 H 2.142746 1.080985 2.145592 3.395842 3.873316 15 N 1.464823 2.473496 3.739505 4.244008 3.738148 16 O 2.307033 3.567427 4.711169 4.941239 4.110624 17 O 2.305375 2.724203 4.101681 4.927948 4.703275 6 7 8 9 10 6 C 0.000000 7 H 1.082393 0.000000 8 C 2.471853 2.699340 0.000000 9 O 3.606446 3.923033 1.225166 0.000000 10 H 2.655261 2.416700 1.103732 2.017262 0.000000 11 O 3.657769 4.551397 2.850787 2.615012 3.949544 12 H 3.775795 4.497207 2.289660 1.731245 3.377223 13 H 3.884275 4.966569 4.634068 4.916155 5.565161 14 H 3.387175 4.270442 5.329401 6.098957 5.898828 15 N 2.456399 2.657279 4.927827 6.050739 4.980528 16 O 2.715377 2.397653 5.029625 6.232601 4.808955 17 O 3.547483 3.872965 5.999863 7.063383 6.149690 11 12 13 14 15 11 O 0.000000 12 H 0.989464 0.000000 13 H 2.573176 3.535076 0.000000 14 H 4.494431 5.260995 2.496840 0.000000 15 N 5.573821 5.966598 4.620300 2.663088 0.000000 16 O 6.251045 6.477539 5.675345 3.879900 1.226787 17 O 6.226208 6.760208 4.774223 2.398044 1.226156 16 17 16 O 0.000000 17 O 2.172392 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 -1.197491 0.222395 0.000000 2 6 0 -1.231175 -1.176464 0.000000 3 6 0 -0.054739 -1.894317 0.000000 4 6 0 1.176106 -1.223335 0.000000 5 6 0 1.201031 0.196039 0.000000 6 6 0 0.000000 0.907563 0.000000 7 1 0 -0.000655 1.989956 0.000000 8 6 0 2.471853 0.906840 0.000000 9 8 0 3.563049 0.349774 0.000000 10 1 0 2.415969 2.009156 0.000000 11 8 0 2.297513 -1.938611 0.000000 12 1 0 3.058626 -1.306357 0.000000 13 1 0 -0.057154 -2.976292 0.000000 14 1 0 -2.189297 -1.676994 0.000000 15 7 0 -2.455533 0.972752 0.000000 16 8 0 -2.389287 2.197749 0.000000 17 8 0 -3.500309 0.330956 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1629895 0.5858880 0.4610135 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 663.7730869470 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= 2.55D-06 NBF= 253 101 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 253 101 Initial guess from the checkpoint file: "/scratch/webmo-13362/402077/Gau-5972.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000143 Ang= 0.02 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) = -625.508993421 A.U. after 9 cycles NFock= 9 Conv=0.84D-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 -0.000107310 0.000000000 -0.000040888 2 6 0.000046725 0.000000000 0.000040944 3 6 0.000013882 0.000000000 -0.000040950 4 6 -0.000006970 0.000000000 0.000073525 5 6 0.000045822 0.000000000 -0.000089956 6 6 0.000034402 0.000000000 0.000018864 7 1 0.000001261 0.000000000 0.000000269 8 6 -0.000113993 0.000000000 -0.000007723 9 8 0.000008446 0.000000000 0.000007408 10 1 0.000013502 0.000000000 0.000019102 11 8 -0.000081361 0.000000000 0.000023530 12 1 0.000075856 0.000000000 -0.000014606 13 1 0.000000088 0.000000000 0.000004046 14 1 -0.000002177 0.000000000 -0.000010585 15 7 0.000095698 0.000000000 -0.000144905 16 8 0.000048609 0.000000000 0.000056698 17 8 -0.000072480 0.000000000 0.000105229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144905 RMS 0.000047520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118144 RMS 0.000029457 Search for a local minimum. Step number 9 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 8 9 DE= -9.46D-07 DEPred=-9.60D-07 R= 9.85D-01 Trust test= 9.85D-01 RLast= 2.48D-03 DXMaxT set to 8.07D-01 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.00369 Eigenvalues --- 0.01276 0.01313 0.01516 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.14334 Eigenvalues --- 0.15827 0.15952 0.15997 0.18879 0.22166 Eigenvalues --- 0.22225 0.22995 0.23898 0.24513 0.25087 Eigenvalues --- 0.26226 0.27526 0.28107 0.29650 0.32502 Eigenvalues --- 0.34642 0.34802 0.34815 0.34842 0.38177 Eigenvalues --- 0.39556 0.40905 0.41643 0.41938 0.45077 Eigenvalues --- 0.51210 0.58486 0.59996 0.77042 0.79148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.08635088D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96355 0.02928 0.00552 0.00165 Iteration 1 RMS(Cart)= 0.00015297 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.32D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64423 0.00001 0.00000 0.00005 0.00004 2.64427 R2 2.60716 0.00000 0.00000 0.00001 0.00002 2.60718 R3 2.76811 -0.00007 0.00003 -0.00037 -0.00034 2.76777 R4 2.60434 -0.00002 0.00001 -0.00007 -0.00006 2.60428 R5 2.04277 0.00000 0.00000 -0.00002 -0.00002 2.04275 R6 2.64912 -0.00004 -0.00002 -0.00005 -0.00006 2.64906 R7 2.04464 0.00000 0.00000 0.00001 0.00001 2.04465 R8 2.68264 0.00006 -0.00002 0.00016 0.00014 2.68278 R9 2.51353 0.00000 0.00002 -0.00005 -0.00003 2.51350 R10 2.63801 -0.00003 -0.00001 -0.00006 -0.00006 2.63795 R11 2.75163 -0.00009 0.00000 -0.00029 -0.00029 2.75134 R12 2.04543 0.00000 0.00000 -0.00001 0.00000 2.04542 R13 2.31523 0.00001 -0.00002 0.00006 0.00004 2.31527 R14 2.08575 -0.00002 0.00001 -0.00009 -0.00008 2.08567 R15 1.86982 0.00007 -0.00001 0.00015 0.00014 1.86995 R16 2.31829 -0.00006 0.00001 -0.00015 -0.00014 2.31815 R17 2.31710 0.00012 -0.00001 0.00025 0.00024 2.31734 A1 2.11458 -0.00002 -0.00001 -0.00007 -0.00008 2.11450 A2 2.08453 0.00004 0.00000 0.00017 0.00017 2.08469 A3 2.08408 -0.00002 0.00001 -0.00010 -0.00009 2.08399 A4 2.09460 0.00001 0.00000 0.00003 0.00003 2.09463 A5 2.07628 -0.00002 0.00001 -0.00011 -0.00010 2.07618 A6 2.11230 0.00000 -0.00001 0.00008 0.00007 2.11237 A7 2.09461 0.00002 0.00000 0.00007 0.00006 2.09467 A8 2.11645 -0.00001 0.00000 -0.00003 -0.00003 2.11642 A9 2.07213 -0.00001 0.00000 -0.00004 -0.00004 2.07209 A10 2.08746 -0.00002 0.00001 -0.00009 -0.00008 2.08738 A11 2.07471 -0.00004 -0.00003 0.00000 -0.00003 2.07468 A12 2.12102 0.00006 0.00003 0.00008 0.00011 2.12112 A13 2.08807 0.00000 0.00000 0.00001 0.00001 2.08808 A14 2.09833 0.00003 0.00002 0.00001 0.00003 2.09836 A15 2.09679 -0.00003 -0.00002 -0.00002 -0.00004 2.09675 A16 2.08705 0.00001 0.00001 0.00004 0.00005 2.08710 A17 2.08990 -0.00001 0.00000 -0.00001 -0.00002 2.08988 A18 2.10623 -0.00001 0.00000 -0.00003 -0.00003 2.10620 A19 2.15960 -0.00001 0.00001 -0.00006 -0.00005 2.15954 A20 2.03012 0.00002 -0.00003 0.00018 0.00015 2.03027 A21 2.09347 -0.00001 0.00002 -0.00012 -0.00010 2.09337 A22 1.88063 0.00007 0.00004 0.00021 0.00025 1.88089 A23 2.05457 -0.00004 -0.00001 -0.00007 -0.00008 2.05449 A24 2.05293 -0.00004 0.00000 -0.00015 -0.00015 2.05277 A25 2.17568 0.00008 0.00002 0.00022 0.00024 2.17592 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000118 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000743 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-9.360216D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3993 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3797 -DE/DX = 0.0 ! ! R3 R(1,15) 1.4648 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3782 -DE/DX = 0.0 ! ! R5 R(2,14) 1.081 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4019 -DE/DX = 0.0 ! ! R7 R(3,13) 1.082 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4196 -DE/DX = 0.0001 ! ! R9 R(4,11) 1.3301 -DE/DX = 0.0 ! ! R10 R(5,6) 1.396 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4561 -DE/DX = -0.0001 ! ! R12 R(6,7) 1.0824 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2252 -DE/DX = 0.0 ! ! R14 R(8,10) 1.1037 -DE/DX = 0.0 ! ! R15 R(11,12) 0.9895 -DE/DX = 0.0001 ! ! R16 R(15,16) 1.2268 -DE/DX = -0.0001 ! ! R17 R(15,17) 1.2262 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 121.1563 -DE/DX = 0.0 ! ! A2 A(2,1,15) 119.4345 -DE/DX = 0.0 ! ! A3 A(6,1,15) 119.4092 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0119 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.9623 -DE/DX = 0.0 ! ! A6 A(3,2,14) 121.0258 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0122 -DE/DX = 0.0 ! ! A8 A(2,3,13) 121.2634 -DE/DX = 0.0 ! ! A9 A(4,3,13) 118.7244 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.6026 -DE/DX = 0.0 ! ! A11 A(3,4,11) 118.8722 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.5252 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 119.6376 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.2254 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.137 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.5794 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.7422 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.6784 -DE/DX = 0.0 ! ! A19 A(5,8,9) 123.7359 -DE/DX = 0.0 ! ! A20 A(5,8,10) 116.3171 -DE/DX = 0.0 ! ! A21 A(9,8,10) 119.947 -DE/DX = 0.0 ! ! A22 A(4,11,12) 107.7524 -DE/DX = 0.0001 ! ! A23 A(1,15,16) 117.7184 -DE/DX = 0.0 ! ! A24 A(1,15,17) 117.6241 -DE/DX = 0.0 ! ! A25 A(16,15,17) 124.6575 -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(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(2,1,15,16) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,15,17) 0.0 -DE/DX = 0.0 ! ! D11 D(6,1,15,16) 0.0 -DE/DX = 0.0 ! ! D12 D(6,1,15,17) 180.0 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D15 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D16 D(14,2,3,13) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D19 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(13,3,4,11) 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(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) 180.0 -DE/DX = 0.0 ! ! D26 D(5,4,11,12) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D29 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D30 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D31 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D32 D(4,5,8,10) 180.0 -DE/DX = 0.0 ! ! D33 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D34 D(6,5,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064207 0.000000 0.023298 2 6 0 0.051648 0.000000 1.422506 3 6 0 1.238788 0.000000 2.122515 4 6 0 2.459362 0.000000 1.433025 5 6 0 2.462853 0.000000 0.013437 6 6 0 1.251216 0.000000 -0.679872 7 1 0 1.234218 0.000000 -1.762132 8 6 0 3.722798 0.000000 -0.716471 9 8 0 4.822281 0.000000 -0.175944 10 1 0 3.650276 0.000000 -1.817818 11 8 0 3.591440 0.000000 2.131288 12 1 0 4.342920 0.000000 1.487614 13 1 0 1.252710 0.000000 3.204403 14 1 0 -0.898808 0.000000 1.937446 15 7 0 -1.205022 0.000000 -0.707979 16 8 0 -1.157279 0.000000 -1.933836 17 8 0 -2.239988 0.000000 -0.050481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399264 0.000000 3 C 2.405484 1.378156 0.000000 4 C 2.779226 2.407737 1.401855 0.000000 5 C 2.398667 2.792738 2.438554 1.419592 0.000000 6 C 1.379652 2.420529 2.802415 2.433917 1.395974 7 H 2.134639 3.397115 3.884649 3.421988 2.159210 8 C 3.732633 4.248831 3.772287 2.493312 1.456100 9 O 4.762244 5.031300 4.257269 2.858701 2.367016 10 H 4.031080 4.842502 4.619686 3.462117 2.182537 11 O 4.109136 3.610056 2.352669 1.330102 2.399792 12 H 4.522346 4.291766 3.168397 1.884349 2.389110 13 H 3.395875 2.148885 1.081977 2.143312 3.412727 14 H 2.142746 1.080985 2.145592 3.395842 3.873316 15 N 1.464823 2.473496 3.739505 4.244008 3.738148 16 O 2.307033 3.567427 4.711169 4.941239 4.110624 17 O 2.305375 2.724203 4.101681 4.927948 4.703275 6 7 8 9 10 6 C 0.000000 7 H 1.082393 0.000000 8 C 2.471853 2.699340 0.000000 9 O 3.606446 3.923033 1.225166 0.000000 10 H 2.655261 2.416700 1.103732 2.017262 0.000000 11 O 3.657769 4.551397 2.850787 2.615012 3.949544 12 H 3.775795 4.497207 2.289660 1.731245 3.377223 13 H 3.884275 4.966569 4.634068 4.916155 5.565161 14 H 3.387175 4.270442 5.329401 6.098957 5.898828 15 N 2.456399 2.657279 4.927827 6.050739 4.980528 16 O 2.715377 2.397653 5.029625 6.232601 4.808955 17 O 3.547483 3.872965 5.999863 7.063383 6.149690 11 12 13 14 15 11 O 0.000000 12 H 0.989464 0.000000 13 H 2.573176 3.535076 0.000000 14 H 4.494431 5.260995 2.496840 0.000000 15 N 5.573821 5.966598 4.620300 2.663088 0.000000 16 O 6.251045 6.477539 5.675345 3.879900 1.226787 17 O 6.226208 6.760208 4.774223 2.398044 1.226156 16 17 16 O 0.000000 17 O 2.172392 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 -1.197491 0.222395 0.000000 2 6 0 -1.231175 -1.176464 0.000000 3 6 0 -0.054739 -1.894317 0.000000 4 6 0 1.176106 -1.223335 0.000000 5 6 0 1.201031 0.196039 0.000000 6 6 0 0.000000 0.907563 0.000000 7 1 0 -0.000655 1.989956 0.000000 8 6 0 2.471853 0.906840 0.000000 9 8 0 3.563049 0.349774 0.000000 10 1 0 2.415969 2.009156 0.000000 11 8 0 2.297513 -1.938611 0.000000 12 1 0 3.058626 -1.306357 0.000000 13 1 0 -0.057154 -2.976292 0.000000 14 1 0 -2.189297 -1.676994 0.000000 15 7 0 -2.455533 0.972752 0.000000 16 8 0 -2.389287 2.197749 0.000000 17 8 0 -3.500309 0.330956 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1629895 0.5858880 0.4610135 ********************************************************************** 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 -- -19.18939 -19.17262 -19.17204 -19.16536 -14.56865 Alpha occ. eigenvalues -- -10.30182 -10.29533 -10.25661 -10.23753 -10.23294 Alpha occ. eigenvalues -- -10.22918 -10.21716 -1.24827 -1.11692 -1.08592 Alpha occ. eigenvalues -- -1.07494 -0.92098 -0.83420 -0.81871 -0.72472 Alpha occ. eigenvalues -- -0.70421 -0.66015 -0.62415 -0.58162 -0.56932 Alpha occ. eigenvalues -- -0.55477 -0.54801 -0.52461 -0.51252 -0.48806 Alpha occ. eigenvalues -- -0.48090 -0.47482 -0.46448 -0.43281 -0.42873 Alpha occ. eigenvalues -- -0.40084 -0.39113 -0.33436 -0.33311 -0.31464 Alpha occ. eigenvalues -- -0.31301 -0.30791 -0.27998 Alpha virt. eigenvalues -- -0.11182 -0.10751 -0.03999 -0.00740 0.00257 Alpha virt. eigenvalues -- 0.00476 0.01021 0.02555 0.03588 0.04267 Alpha virt. eigenvalues -- 0.04901 0.06231 0.06543 0.06897 0.07459 Alpha virt. eigenvalues -- 0.09018 0.10296 0.10659 0.11722 0.12021 Alpha virt. eigenvalues -- 0.12199 0.13133 0.13230 0.14280 0.14314 Alpha virt. eigenvalues -- 0.14869 0.15431 0.16121 0.16522 0.16900 Alpha virt. eigenvalues -- 0.17721 0.18345 0.18736 0.19854 0.19896 Alpha virt. eigenvalues -- 0.20151 0.20434 0.20923 0.22368 0.22514 Alpha virt. eigenvalues -- 0.23865 0.24075 0.24866 0.25015 0.25125 Alpha virt. eigenvalues -- 0.26011 0.26414 0.27384 0.28216 0.28602 Alpha virt. eigenvalues -- 0.28733 0.29566 0.30685 0.31578 0.31701 Alpha virt. eigenvalues -- 0.32218 0.32974 0.33867 0.35600 0.35818 Alpha virt. eigenvalues -- 0.37106 0.38629 0.39553 0.41165 0.41586 Alpha virt. eigenvalues -- 0.43667 0.43998 0.46178 0.47492 0.48830 Alpha virt. eigenvalues -- 0.48958 0.49240 0.50512 0.51984 0.52248 Alpha virt. eigenvalues -- 0.53607 0.53641 0.55834 0.56246 0.57352 Alpha virt. eigenvalues -- 0.58899 0.59061 0.59788 0.60465 0.62728 Alpha virt. eigenvalues -- 0.63864 0.65185 0.65543 0.67088 0.68896 Alpha virt. eigenvalues -- 0.68920 0.70050 0.72169 0.73340 0.74537 Alpha virt. eigenvalues -- 0.75433 0.76692 0.77674 0.77866 0.78795 Alpha virt. eigenvalues -- 0.80201 0.81024 0.83147 0.83613 0.84574 Alpha virt. eigenvalues -- 0.86908 0.88032 0.89304 0.92422 0.93963 Alpha virt. eigenvalues -- 0.96134 0.96630 0.98224 1.00815 1.01114 Alpha virt. eigenvalues -- 1.03439 1.05752 1.05836 1.06265 1.08366 Alpha virt. eigenvalues -- 1.08533 1.09391 1.10427 1.10449 1.12748 Alpha virt. eigenvalues -- 1.13134 1.13696 1.15605 1.16140 1.18072 Alpha virt. eigenvalues -- 1.19880 1.20580 1.21964 1.22743 1.23289 Alpha virt. eigenvalues -- 1.24067 1.26016 1.28127 1.29423 1.30239 Alpha virt. eigenvalues -- 1.32758 1.33418 1.34738 1.35798 1.37271 Alpha virt. eigenvalues -- 1.41844 1.43975 1.48716 1.49122 1.50648 Alpha virt. eigenvalues -- 1.52510 1.54922 1.57281 1.58835 1.61164 Alpha virt. eigenvalues -- 1.62094 1.63722 1.66114 1.66909 1.67184 Alpha virt. eigenvalues -- 1.71780 1.72886 1.73444 1.73976 1.76084 Alpha virt. eigenvalues -- 1.81819 1.84362 1.85822 1.88455 1.89539 Alpha virt. eigenvalues -- 1.89812 1.92052 1.92284 1.97679 2.00952 Alpha virt. eigenvalues -- 2.05465 2.07183 2.09931 2.15105 2.17096 Alpha virt. eigenvalues -- 2.19035 2.26366 2.29966 2.33727 2.36265 Alpha virt. eigenvalues -- 2.39993 2.48803 2.52625 2.54325 2.57666 Alpha virt. eigenvalues -- 2.58553 2.58558 2.61163 2.62467 2.67272 Alpha virt. eigenvalues -- 2.70413 2.71176 2.71698 2.73425 2.76526 Alpha virt. eigenvalues -- 2.80812 2.82360 2.82365 2.85233 2.86814 Alpha virt. eigenvalues -- 2.89389 2.90797 2.99495 3.04759 3.05497 Alpha virt. eigenvalues -- 3.05651 3.06310 3.09898 3.12364 3.16670 Alpha virt. eigenvalues -- 3.22058 3.23527 3.27199 3.28043 3.28166 Alpha virt. eigenvalues -- 3.32899 3.34620 3.35033 3.38739 3.41634 Alpha virt. eigenvalues -- 3.42583 3.43657 3.45337 3.47056 3.52535 Alpha virt. eigenvalues -- 3.53408 3.54768 3.55722 3.56786 3.58750 Alpha virt. eigenvalues -- 3.59082 3.61703 3.63727 3.65417 3.69317 Alpha virt. eigenvalues -- 3.73745 3.73863 3.78231 3.78602 3.80849 Alpha virt. eigenvalues -- 3.87785 3.88713 3.92144 3.96033 3.97628 Alpha virt. eigenvalues -- 4.00924 4.08462 4.10410 4.17927 4.28730 Alpha virt. eigenvalues -- 4.42555 4.45412 4.56288 4.64730 4.75184 Alpha virt. eigenvalues -- 4.80791 4.82115 4.84698 4.98337 4.99437 Alpha virt. eigenvalues -- 5.00850 5.01601 5.03191 5.06064 5.09733 Alpha virt. eigenvalues -- 5.21508 5.25738 5.47412 5.51243 5.58319 Alpha virt. eigenvalues -- 5.93016 5.99602 6.04055 6.32646 6.71146 Alpha virt. eigenvalues -- 6.73104 6.74418 6.80536 6.83191 6.83974 Alpha virt. eigenvalues -- 6.91164 6.93210 6.94318 6.94849 6.97016 Alpha virt. eigenvalues -- 7.02981 7.03428 7.16155 7.19350 7.21814 Alpha virt. eigenvalues -- 7.25353 7.28720 7.30963 7.40018 23.66850 Alpha virt. eigenvalues -- 23.93527 23.98824 24.05057 24.10420 24.15053 Alpha virt. eigenvalues -- 24.19846 35.55370 49.93843 49.94533 50.02662 Alpha virt. eigenvalues -- 50.04982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 13.661644 -0.158194 -0.215959 -1.255662 -1.974390 -2.788744 2 C -0.158194 9.692609 0.492916 -0.360283 -1.534308 -2.969286 3 C -0.215959 0.492916 8.281420 -0.913804 0.296152 -2.021666 4 C -1.255662 -0.360283 -0.913804 8.729318 -0.200029 0.654985 5 C -1.974390 -1.534308 0.296152 -0.200029 9.645472 -0.599373 6 C -2.788744 -2.969286 -2.021666 0.654985 -0.599373 13.660818 7 H 0.059407 0.046721 -0.006882 -0.016339 -0.129582 0.384706 8 C -0.924184 0.345251 -0.229694 -0.434049 -0.606090 0.252566 9 O 0.069221 -0.013973 0.046890 -0.271398 0.154098 -0.020337 10 H 0.141207 0.016948 -0.006588 -0.065708 -0.152239 0.024112 11 O -0.066434 0.012315 -0.286797 0.524601 -0.096674 -0.074980 12 H 0.015731 0.001046 0.088761 -0.039854 -0.044950 -0.004346 13 H 0.025559 -0.091340 0.515633 -0.111225 0.025902 -0.015974 14 H -0.085082 0.471910 -0.086642 0.010822 0.010800 0.029488 15 N -0.022432 -0.179935 0.006593 0.042970 -0.066993 0.216359 16 O -0.501715 0.081144 0.008164 -0.034800 0.139683 0.229489 17 O -0.485523 0.293376 0.126123 0.008538 0.068051 -0.058279 7 8 9 10 11 12 1 C 0.059407 -0.924184 0.069221 0.141207 -0.066434 0.015731 2 C 0.046721 0.345251 -0.013973 0.016948 0.012315 0.001046 3 C -0.006882 -0.229694 0.046890 -0.006588 -0.286797 0.088761 4 C -0.016339 -0.434049 -0.271398 -0.065708 0.524601 -0.039854 5 C -0.129582 -0.606090 0.154098 -0.152239 -0.096674 -0.044950 6 C 0.384706 0.252566 -0.020337 0.024112 -0.074980 -0.004346 7 H 0.504227 0.008554 0.000419 0.008540 -0.000450 0.000035 8 C 0.008554 6.589200 0.324084 0.388804 0.046000 -0.037497 9 O 0.000419 0.324084 8.199772 -0.057452 -0.023969 0.069127 10 H 0.008540 0.388804 -0.057452 0.598149 -0.002834 0.001767 11 O -0.000450 0.046000 -0.023969 -0.002834 8.171789 0.258491 12 H 0.000035 -0.037497 0.069127 0.001767 0.258491 0.326056 13 H 0.000088 -0.000141 0.000068 0.000027 0.002587 0.000627 14 H -0.000338 0.002150 -0.000008 -0.000008 -0.000497 0.000012 15 N -0.018630 -0.015528 -0.000256 -0.002159 0.001164 -0.000065 16 O 0.010178 0.034674 -0.000009 0.000481 -0.000006 0.000007 17 O 0.000197 0.005516 0.000010 -0.000030 -0.000050 0.000001 13 14 15 16 17 1 C 0.025559 -0.085082 -0.022432 -0.501715 -0.485523 2 C -0.091340 0.471910 -0.179935 0.081144 0.293376 3 C 0.515633 -0.086642 0.006593 0.008164 0.126123 4 C -0.111225 0.010822 0.042970 -0.034800 0.008538 5 C 0.025902 0.010800 -0.066993 0.139683 0.068051 6 C -0.015974 0.029488 0.216359 0.229489 -0.058279 7 H 0.000088 -0.000338 -0.018630 0.010178 0.000197 8 C -0.000141 0.002150 -0.015528 0.034674 0.005516 9 O 0.000068 -0.000008 -0.000256 -0.000009 0.000010 10 H 0.000027 -0.000008 -0.002159 0.000481 -0.000030 11 O 0.002587 -0.000497 0.001164 -0.000006 -0.000050 12 H 0.000627 0.000012 -0.000065 0.000007 0.000001 13 H 0.537569 -0.005201 -0.000211 0.000043 0.000090 14 H -0.005201 0.508384 -0.008646 0.000017 0.004496 15 N -0.000211 -0.008646 6.298393 0.397367 0.407295 16 O 0.000043 0.000017 0.397367 7.840457 -0.053642 17 O 0.000090 0.004496 0.407295 -0.053642 7.833142 Mulliken charges: 1 1 C 0.505550 2 C -0.146917 3 C -0.094620 4 C -0.268082 5 C 1.064469 6 C -0.899537 7 H 0.149148 8 C 0.250386 9 O -0.476288 10 H 0.106986 11 O -0.464256 12 H 0.365051 13 H 0.115898 14 H 0.148341 15 N -0.055287 16 O -0.151533 17 O -0.149310 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.505550 2 C 0.001424 3 C 0.021277 4 C -0.268082 5 C 1.064469 6 C -0.750388 8 C 0.357372 9 O -0.476288 11 O -0.099205 15 N -0.055287 16 O -0.151533 17 O -0.149310 Electronic spatial extent (au): = 2197.4818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7980 Y= -1.1352 Z= 0.0000 Tot= 2.1264 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.4029 YY= -67.4206 ZZ= -67.8892 XY= 9.8802 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8320 YY= 7.1503 ZZ= 6.6817 XY= 9.8802 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.3428 YYY= -5.3559 ZZZ= 0.0000 XYY= 7.8232 XXY= -18.4618 XXZ= 0.0000 XZZ= -2.0949 YZZ= 4.0622 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2273.1294 YYYY= -730.7388 ZZZZ= -67.6881 XXXY= 180.4103 XXXZ= 0.0000 YYYX= 229.5297 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -469.1178 XXZZ= -321.1712 YYZZ= -137.5913 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 47.6428 N-N= 6.637730869470D+02 E-N=-2.791508243806D+03 KE= 6.232845492887D+02 Symmetry A' KE= 5.995996926327D+02 Symmetry A" KE= 2.368485665605D+01 B after Tr= -0.061805 0.000000 -0.003376 Rot= 0.999997 0.000000 -0.002308 0.000000 Ang= -0.26 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 C,5,B7,4,A6,3,D5,0 O,8,B8,5,A7,4,D6,0 H,8,B9,5,A8,4,D7,0 O,4,B10,3,A9,2,D8,0 H,11,B11,4,A10,3,D9,0 H,3,B12,2,A11,1,D10,0 H,2,B13,1,A12,6,D11,0 N,1,B14,2,A13,3,D12,0 O,15,B15,1,A14,2,D13,0 O,15,B16,1,A15,2,D14,0 Variables: B1=1.39926442 B2=1.37815573 B3=1.40185487 B4=1.41959247 B5=1.39597387 B6=1.08239279 B7=1.45609983 B8=1.22516628 B9=1.10373161 B10=1.33010248 B11=0.98946357 B12=1.08197749 B13=1.08098527 B14=1.46482301 B15=1.22678651 B16=1.2261558 A1=120.01189061 A2=120.01220164 A3=119.60257599 A4=119.63763507 A5=120.67837055 A6=120.225394 A7=123.73589721 A8=116.31708942 A9=118.87219536 A10=107.75240679 A11=121.26342378 A12=118.96227911 A13=119.43450277 A14=117.7184062 A15=117.62407475 D1=0. D2=0. D3=0. D4=180. D5=180. D6=0. D7=180. D8=180. D9=180. D10=180. D11=180. D12=180. D13=180. D14=0. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C7H5N1O4\CESCHWARZ\05-A ug-2019\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7H5O4N\ \0,1\C,0.0652436224,0.,0.0174566196\C,0.0526847582,0.,1.4166646797\C,1 .2398246091,0.,2.116673394\C,2.4603987302,0.,1.4271837973\C,2.46389033 53,0.,0.0075956191\C,1.2522529022,0.,-0.6857136783\H,1.2352549733,0.,- 1.7679729966\C,3.7238350545,0.,-0.7223126007\O,4.8233179641,0.,-0.1817 853266\H,3.6513134559,0.,-1.8236590845\O,3.5924773901,0.,2.1254462877\ H,4.3439572301,0.,1.481772291\H,1.2537470256,0.,3.1985613072\H,-0.8977 711209,0.,1.931604267\N,-1.2039848306,0.,-0.7138200628\O,-1.1562417856 ,0.,-1.9396772056\O,-2.2389507795,0.,-0.0563221238\\Version=EM64L-G09R evD.01\State=1-A'\HF=-625.5089934\RMSD=8.421e-09\RMSF=4.752e-05\Dipole =0.7140642,0.,0.435909\Quadrupole=-10.5019974,4.9676895,5.5343079,0.,- 7.1068427,0.\PG=CS [SG(C7H5N1O4)]\\@ GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 1 hours 45 minutes 43.0 seconds. File lengths (MBytes): RWF= 77 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 5 15:06:41 2019. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/402077/Gau-5972.chk" ------- C7H5O4N ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0642065257,0.,0.0232980794 C,0,0.0516476615,0.,1.4225061394 C,0,1.2387875124,0.,2.1225148538 C,0,2.4593616335,0.,1.4330252571 C,0,2.4628532386,0.,0.0134370788 C,0,1.2512158054,0.,-0.6798722185 H,0,1.2342178766,0.,-1.7621315368 C,0,3.7227979578,0.,-0.7164711409 O,0,4.8222808674,0.,-0.1759438668 H,0,3.6502763592,0.,-1.8178176247 O,0,3.5914402934,0.,2.1312877475 H,0,4.3429201334,0.,1.4876137508 H,0,1.2527099289,0.,3.204402767 H,0,-0.8988082176,0.,1.9374457268 N,0,-1.2050219274,0.,-0.707978603 O,0,-1.1572788823,0.,-1.9338357458 O,0,-2.2399878762,0.,-0.050480664 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3993 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3797 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.4648 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3782 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.081 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4019 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.082 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4196 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3301 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.396 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4561 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0824 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.2252 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.1037 calculate D2E/DX2 analytically ! ! R15 R(11,12) 0.9895 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.2268 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.2262 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.1563 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 119.4345 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 119.4092 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0119 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 118.9623 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 121.0258 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0122 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 121.2634 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 118.7244 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.6026 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 118.8722 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.5252 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.6376 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.2254 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.137 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.5794 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.7422 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.6784 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 123.7359 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 116.3171 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 119.947 calculate D2E/DX2 analytically ! ! A22 A(4,11,12) 107.7524 calculate D2E/DX2 analytically ! ! A23 A(1,15,16) 117.7184 calculate D2E/DX2 analytically ! ! A24 A(1,15,17) 117.6241 calculate D2E/DX2 analytically ! ! A25 A(16,15,17) 124.6575 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 180.0 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(15,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(15,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,15,16) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,17) 0.0 calculate D2E/DX2 analytically ! ! D11 D(6,1,15,16) 0.0 calculate D2E/DX2 analytically ! ! D12 D(6,1,15,17) 180.0 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,13) 180.0 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,13) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D19 D(13,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(13,3,4,11) 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(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,12) 180.0 calculate D2E/DX2 analytically ! ! D26 D(5,4,11,12) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D29 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D30 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D31 D(4,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D32 D(4,5,8,10) 180.0 calculate D2E/DX2 analytically ! ! D33 D(6,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D34 D(6,5,8,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.064207 0.000000 0.023298 2 6 0 0.051648 0.000000 1.422506 3 6 0 1.238788 0.000000 2.122515 4 6 0 2.459362 0.000000 1.433025 5 6 0 2.462853 0.000000 0.013437 6 6 0 1.251216 0.000000 -0.679872 7 1 0 1.234218 0.000000 -1.762132 8 6 0 3.722798 0.000000 -0.716471 9 8 0 4.822281 0.000000 -0.175944 10 1 0 3.650276 0.000000 -1.817818 11 8 0 3.591440 0.000000 2.131288 12 1 0 4.342920 0.000000 1.487614 13 1 0 1.252710 0.000000 3.204403 14 1 0 -0.898808 0.000000 1.937446 15 7 0 -1.205022 0.000000 -0.707979 16 8 0 -1.157279 0.000000 -1.933836 17 8 0 -2.239988 0.000000 -0.050481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399264 0.000000 3 C 2.405484 1.378156 0.000000 4 C 2.779226 2.407737 1.401855 0.000000 5 C 2.398667 2.792738 2.438554 1.419592 0.000000 6 C 1.379652 2.420529 2.802415 2.433917 1.395974 7 H 2.134639 3.397115 3.884649 3.421988 2.159210 8 C 3.732633 4.248831 3.772287 2.493312 1.456100 9 O 4.762244 5.031300 4.257269 2.858701 2.367016 10 H 4.031080 4.842502 4.619686 3.462117 2.182537 11 O 4.109136 3.610056 2.352669 1.330102 2.399792 12 H 4.522346 4.291766 3.168397 1.884349 2.389110 13 H 3.395875 2.148885 1.081977 2.143312 3.412727 14 H 2.142746 1.080985 2.145592 3.395842 3.873316 15 N 1.464823 2.473496 3.739505 4.244008 3.738148 16 O 2.307033 3.567427 4.711169 4.941239 4.110624 17 O 2.305375 2.724203 4.101681 4.927948 4.703275 6 7 8 9 10 6 C 0.000000 7 H 1.082393 0.000000 8 C 2.471853 2.699340 0.000000 9 O 3.606446 3.923033 1.225166 0.000000 10 H 2.655261 2.416700 1.103732 2.017262 0.000000 11 O 3.657769 4.551397 2.850787 2.615012 3.949544 12 H 3.775795 4.497207 2.289660 1.731245 3.377223 13 H 3.884275 4.966569 4.634068 4.916155 5.565161 14 H 3.387175 4.270442 5.329401 6.098957 5.898828 15 N 2.456399 2.657279 4.927827 6.050739 4.980528 16 O 2.715377 2.397653 5.029625 6.232601 4.808955 17 O 3.547483 3.872965 5.999863 7.063383 6.149690 11 12 13 14 15 11 O 0.000000 12 H 0.989464 0.000000 13 H 2.573176 3.535076 0.000000 14 H 4.494431 5.260995 2.496840 0.000000 15 N 5.573821 5.966598 4.620300 2.663088 0.000000 16 O 6.251045 6.477539 5.675345 3.879900 1.226787 17 O 6.226208 6.760208 4.774223 2.398044 1.226156 16 17 16 O 0.000000 17 O 2.172392 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 -1.197491 0.222395 0.000000 2 6 0 -1.231175 -1.176464 0.000000 3 6 0 -0.054739 -1.894317 0.000000 4 6 0 1.176106 -1.223335 0.000000 5 6 0 1.201031 0.196039 0.000000 6 6 0 0.000000 0.907563 0.000000 7 1 0 -0.000655 1.989956 0.000000 8 6 0 2.471853 0.906840 0.000000 9 8 0 3.563049 0.349774 0.000000 10 1 0 2.415969 2.009156 0.000000 11 8 0 2.297513 -1.938611 0.000000 12 1 0 3.058626 -1.306357 0.000000 13 1 0 -0.057154 -2.976292 0.000000 14 1 0 -2.189297 -1.676994 0.000000 15 7 0 -2.455533 0.972752 0.000000 16 8 0 -2.389287 2.197749 0.000000 17 8 0 -3.500309 0.330956 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1629895 0.5858880 0.4610135 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 663.7730869470 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= 2.55D-06 NBF= 253 101 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 253 101 Initial guess from the checkpoint file: "/scratch/webmo-13362/402077/Gau-5972.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) = -625.508993421 A.U. after 1 cycles NFock= 1 Conv=0.48D-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 0.25588725D+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. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 52 vectors produced by pass 0 Test12= 2.48D-14 1.85D-09 XBig12= 2.60D+02 7.82D+00. AX will form 52 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.48D-14 1.85D-09 XBig12= 9.07D+01 2.34D+00. 51 vectors produced by pass 2 Test12= 2.48D-14 1.85D-09 XBig12= 1.01D+00 1.33D-01. 51 vectors produced by pass 3 Test12= 2.48D-14 1.85D-09 XBig12= 5.83D-03 7.72D-03. 51 vectors produced by pass 4 Test12= 2.48D-14 1.85D-09 XBig12= 2.28D-05 6.79D-04. 51 vectors produced by pass 5 Test12= 2.48D-14 1.85D-09 XBig12= 4.30D-08 2.77D-05. 31 vectors produced by pass 6 Test12= 2.48D-14 1.85D-09 XBig12= 7.63D-11 8.17D-07. 15 vectors produced by pass 7 Test12= 2.48D-14 1.85D-09 XBig12= 4.96D-12 5.31D-07. 12 vectors produced by pass 8 Test12= 2.48D-14 1.85D-09 XBig12= 2.34D-13 6.60D-08. 7 vectors produced by pass 9 Test12= 2.48D-14 1.85D-09 XBig12= 3.97D-16 3.00D-09. 7 vectors produced by pass 10 Test12= 2.48D-14 1.85D-09 XBig12= 7.98D-16 3.70D-09. 2 vectors produced by pass 11 Test12= 2.48D-14 1.85D-09 XBig12= 4.39D-16 2.65D-09. 1 vectors produced by pass 12 Test12= 2.48D-14 1.85D-09 XBig12= 3.23D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 382 with 54 vectors. Isotropic polarizability for W= 0.000000 111.84 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 -- -19.18939 -19.17262 -19.17204 -19.16536 -14.56865 Alpha occ. eigenvalues -- -10.30182 -10.29533 -10.25661 -10.23753 -10.23294 Alpha occ. eigenvalues -- -10.22918 -10.21716 -1.24827 -1.11692 -1.08592 Alpha occ. eigenvalues -- -1.07494 -0.92098 -0.83420 -0.81871 -0.72472 Alpha occ. eigenvalues -- -0.70421 -0.66015 -0.62415 -0.58162 -0.56932 Alpha occ. eigenvalues -- -0.55477 -0.54801 -0.52461 -0.51252 -0.48806 Alpha occ. eigenvalues -- -0.48090 -0.47482 -0.46448 -0.43281 -0.42873 Alpha occ. eigenvalues -- -0.40084 -0.39113 -0.33436 -0.33311 -0.31464 Alpha occ. eigenvalues -- -0.31301 -0.30791 -0.27998 Alpha virt. eigenvalues -- -0.11182 -0.10751 -0.03999 -0.00740 0.00257 Alpha virt. eigenvalues -- 0.00476 0.01021 0.02555 0.03588 0.04267 Alpha virt. eigenvalues -- 0.04901 0.06231 0.06543 0.06897 0.07459 Alpha virt. eigenvalues -- 0.09018 0.10296 0.10659 0.11722 0.12021 Alpha virt. eigenvalues -- 0.12199 0.13133 0.13230 0.14280 0.14314 Alpha virt. eigenvalues -- 0.14869 0.15431 0.16121 0.16522 0.16900 Alpha virt. eigenvalues -- 0.17721 0.18345 0.18736 0.19854 0.19896 Alpha virt. eigenvalues -- 0.20151 0.20434 0.20923 0.22368 0.22514 Alpha virt. eigenvalues -- 0.23865 0.24075 0.24866 0.25015 0.25125 Alpha virt. eigenvalues -- 0.26011 0.26414 0.27384 0.28216 0.28602 Alpha virt. eigenvalues -- 0.28733 0.29566 0.30685 0.31578 0.31701 Alpha virt. eigenvalues -- 0.32218 0.32974 0.33867 0.35600 0.35818 Alpha virt. eigenvalues -- 0.37106 0.38629 0.39553 0.41165 0.41586 Alpha virt. eigenvalues -- 0.43667 0.43998 0.46178 0.47492 0.48830 Alpha virt. eigenvalues -- 0.48958 0.49240 0.50512 0.51984 0.52248 Alpha virt. eigenvalues -- 0.53607 0.53641 0.55834 0.56246 0.57352 Alpha virt. eigenvalues -- 0.58899 0.59061 0.59788 0.60465 0.62728 Alpha virt. eigenvalues -- 0.63864 0.65185 0.65543 0.67088 0.68896 Alpha virt. eigenvalues -- 0.68920 0.70050 0.72169 0.73340 0.74537 Alpha virt. eigenvalues -- 0.75433 0.76692 0.77674 0.77866 0.78795 Alpha virt. eigenvalues -- 0.80201 0.81024 0.83147 0.83613 0.84574 Alpha virt. eigenvalues -- 0.86908 0.88032 0.89304 0.92422 0.93963 Alpha virt. eigenvalues -- 0.96134 0.96630 0.98224 1.00815 1.01114 Alpha virt. eigenvalues -- 1.03439 1.05752 1.05836 1.06265 1.08366 Alpha virt. eigenvalues -- 1.08533 1.09391 1.10427 1.10449 1.12748 Alpha virt. eigenvalues -- 1.13134 1.13696 1.15605 1.16140 1.18072 Alpha virt. eigenvalues -- 1.19880 1.20580 1.21964 1.22743 1.23289 Alpha virt. eigenvalues -- 1.24067 1.26016 1.28127 1.29423 1.30238 Alpha virt. eigenvalues -- 1.32758 1.33418 1.34738 1.35798 1.37271 Alpha virt. eigenvalues -- 1.41844 1.43975 1.48716 1.49122 1.50648 Alpha virt. eigenvalues -- 1.52510 1.54922 1.57281 1.58835 1.61164 Alpha virt. eigenvalues -- 1.62094 1.63722 1.66114 1.66909 1.67184 Alpha virt. eigenvalues -- 1.71780 1.72886 1.73444 1.73976 1.76084 Alpha virt. eigenvalues -- 1.81819 1.84362 1.85822 1.88455 1.89539 Alpha virt. eigenvalues -- 1.89812 1.92052 1.92284 1.97679 2.00952 Alpha virt. eigenvalues -- 2.05465 2.07183 2.09931 2.15105 2.17096 Alpha virt. eigenvalues -- 2.19035 2.26366 2.29966 2.33727 2.36265 Alpha virt. eigenvalues -- 2.39993 2.48803 2.52625 2.54325 2.57666 Alpha virt. eigenvalues -- 2.58553 2.58558 2.61163 2.62467 2.67272 Alpha virt. eigenvalues -- 2.70413 2.71176 2.71698 2.73425 2.76526 Alpha virt. eigenvalues -- 2.80812 2.82360 2.82365 2.85233 2.86814 Alpha virt. eigenvalues -- 2.89389 2.90797 2.99495 3.04759 3.05497 Alpha virt. eigenvalues -- 3.05651 3.06310 3.09898 3.12364 3.16670 Alpha virt. eigenvalues -- 3.22058 3.23527 3.27199 3.28043 3.28166 Alpha virt. eigenvalues -- 3.32899 3.34620 3.35033 3.38739 3.41634 Alpha virt. eigenvalues -- 3.42583 3.43657 3.45337 3.47056 3.52535 Alpha virt. eigenvalues -- 3.53408 3.54768 3.55722 3.56786 3.58750 Alpha virt. eigenvalues -- 3.59082 3.61703 3.63727 3.65417 3.69317 Alpha virt. eigenvalues -- 3.73745 3.73863 3.78231 3.78602 3.80849 Alpha virt. eigenvalues -- 3.87785 3.88713 3.92144 3.96033 3.97628 Alpha virt. eigenvalues -- 4.00924 4.08462 4.10410 4.17927 4.28730 Alpha virt. eigenvalues -- 4.42555 4.45412 4.56288 4.64730 4.75184 Alpha virt. eigenvalues -- 4.80791 4.82115 4.84698 4.98337 4.99437 Alpha virt. eigenvalues -- 5.00850 5.01601 5.03191 5.06064 5.09733 Alpha virt. eigenvalues -- 5.21508 5.25738 5.47412 5.51243 5.58319 Alpha virt. eigenvalues -- 5.93016 5.99602 6.04055 6.32646 6.71146 Alpha virt. eigenvalues -- 6.73104 6.74418 6.80536 6.83191 6.83974 Alpha virt. eigenvalues -- 6.91164 6.93210 6.94318 6.94849 6.97016 Alpha virt. eigenvalues -- 7.02981 7.03428 7.16155 7.19350 7.21814 Alpha virt. eigenvalues -- 7.25353 7.28720 7.30963 7.40018 23.66850 Alpha virt. eigenvalues -- 23.93527 23.98824 24.05057 24.10420 24.15053 Alpha virt. eigenvalues -- 24.19846 35.55370 49.93843 49.94533 50.02662 Alpha virt. eigenvalues -- 50.04982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 13.661643 -0.158194 -0.215959 -1.255662 -1.974389 -2.788745 2 C -0.158194 9.692608 0.492916 -0.360283 -1.534308 -2.969286 3 C -0.215959 0.492916 8.281421 -0.913804 0.296153 -2.021667 4 C -1.255662 -0.360283 -0.913804 8.729318 -0.200029 0.654985 5 C -1.974389 -1.534308 0.296153 -0.200029 9.645472 -0.599374 6 C -2.788745 -2.969286 -2.021667 0.654985 -0.599374 13.660819 7 H 0.059407 0.046721 -0.006882 -0.016339 -0.129582 0.384706 8 C -0.924184 0.345251 -0.229694 -0.434049 -0.606090 0.252566 9 O 0.069221 -0.013973 0.046890 -0.271398 0.154098 -0.020337 10 H 0.141207 0.016948 -0.006588 -0.065708 -0.152239 0.024112 11 O -0.066434 0.012315 -0.286797 0.524601 -0.096674 -0.074980 12 H 0.015731 0.001046 0.088761 -0.039854 -0.044950 -0.004346 13 H 0.025559 -0.091340 0.515633 -0.111225 0.025902 -0.015974 14 H -0.085082 0.471910 -0.086642 0.010822 0.010800 0.029488 15 N -0.022432 -0.179935 0.006593 0.042970 -0.066993 0.216359 16 O -0.501715 0.081144 0.008164 -0.034800 0.139683 0.229489 17 O -0.485523 0.293376 0.126122 0.008538 0.068051 -0.058279 7 8 9 10 11 12 1 C 0.059407 -0.924184 0.069221 0.141207 -0.066434 0.015731 2 C 0.046721 0.345251 -0.013973 0.016948 0.012315 0.001046 3 C -0.006882 -0.229694 0.046890 -0.006588 -0.286797 0.088761 4 C -0.016339 -0.434049 -0.271398 -0.065708 0.524601 -0.039854 5 C -0.129582 -0.606090 0.154098 -0.152239 -0.096674 -0.044950 6 C 0.384706 0.252566 -0.020337 0.024112 -0.074980 -0.004346 7 H 0.504227 0.008554 0.000419 0.008540 -0.000450 0.000035 8 C 0.008554 6.589199 0.324084 0.388803 0.046000 -0.037497 9 O 0.000419 0.324084 8.199772 -0.057452 -0.023969 0.069127 10 H 0.008540 0.388803 -0.057452 0.598149 -0.002834 0.001767 11 O -0.000450 0.046000 -0.023969 -0.002834 8.171789 0.258491 12 H 0.000035 -0.037497 0.069127 0.001767 0.258491 0.326056 13 H 0.000088 -0.000141 0.000068 0.000027 0.002587 0.000627 14 H -0.000338 0.002150 -0.000008 -0.000008 -0.000497 0.000012 15 N -0.018630 -0.015528 -0.000256 -0.002159 0.001164 -0.000065 16 O 0.010178 0.034674 -0.000009 0.000481 -0.000006 0.000007 17 O 0.000197 0.005516 0.000010 -0.000030 -0.000050 0.000001 13 14 15 16 17 1 C 0.025559 -0.085082 -0.022432 -0.501715 -0.485523 2 C -0.091340 0.471910 -0.179935 0.081144 0.293376 3 C 0.515633 -0.086642 0.006593 0.008164 0.126122 4 C -0.111225 0.010822 0.042970 -0.034800 0.008538 5 C 0.025902 0.010800 -0.066993 0.139683 0.068051 6 C -0.015974 0.029488 0.216359 0.229489 -0.058279 7 H 0.000088 -0.000338 -0.018630 0.010178 0.000197 8 C -0.000141 0.002150 -0.015528 0.034674 0.005516 9 O 0.000068 -0.000008 -0.000256 -0.000009 0.000010 10 H 0.000027 -0.000008 -0.002159 0.000481 -0.000030 11 O 0.002587 -0.000497 0.001164 -0.000006 -0.000050 12 H 0.000627 0.000012 -0.000065 0.000007 0.000001 13 H 0.537569 -0.005201 -0.000211 0.000043 0.000090 14 H -0.005201 0.508384 -0.008646 0.000017 0.004496 15 N -0.000211 -0.008646 6.298393 0.397367 0.407295 16 O 0.000043 0.000017 0.397367 7.840457 -0.053642 17 O 0.000090 0.004496 0.407295 -0.053642 7.833142 Mulliken charges: 1 1 C 0.505551 2 C -0.146917 3 C -0.094621 4 C -0.268082 5 C 1.064468 6 C -0.899537 7 H 0.149148 8 C 0.250386 9 O -0.476288 10 H 0.106986 11 O -0.464256 12 H 0.365051 13 H 0.115898 14 H 0.148341 15 N -0.055286 16 O -0.151533 17 O -0.149310 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.505551 2 C 0.001424 3 C 0.021277 4 C -0.268082 5 C 1.064468 6 C -0.750388 8 C 0.357372 9 O -0.476288 11 O -0.099205 15 N -0.055286 16 O -0.151533 17 O -0.149310 APT charges: 1 1 C -0.400662 2 C 0.184321 3 C -0.233230 4 C 0.717217 5 C -0.543118 6 C 0.247270 7 H 0.106409 8 C 0.967212 9 O -0.779186 10 H -0.018950 11 O -0.787298 12 H 0.404720 13 H 0.068641 14 H 0.112596 15 N 1.330855 16 O -0.682655 17 O -0.694141 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.400662 2 C 0.296917 3 C -0.164589 4 C 0.717217 5 C -0.543118 6 C 0.353678 8 C 0.948262 9 O -0.779186 11 O -0.382579 15 N 1.330855 16 O -0.682655 17 O -0.694141 Electronic spatial extent (au): = 2197.4818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7980 Y= -1.1352 Z= 0.0000 Tot= 2.1264 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.4029 YY= -67.4206 ZZ= -67.8892 XY= 9.8802 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8320 YY= 7.1503 ZZ= 6.6817 XY= 9.8802 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.3428 YYY= -5.3559 ZZZ= 0.0000 XYY= 7.8232 XXY= -18.4618 XXZ= 0.0000 XZZ= -2.0949 YZZ= 4.0622 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2273.1294 YYYY= -730.7388 ZZZZ= -67.6881 XXXY= 180.4104 XXXZ= 0.0000 YYYX= 229.5297 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -469.1178 XXZZ= -321.1712 YYZZ= -137.5913 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 47.6428 N-N= 6.637730869470D+02 E-N=-2.791508249852D+03 KE= 6.232845523589D+02 Symmetry A' KE= 5.995996948034D+02 Symmetry A" KE= 2.368485755551D+01 Exact polarizability: 161.476 -7.063 119.868 0.000 0.000 54.183 Approx polarizability: 267.705 -4.567 215.913 0.000 0.000 86.242 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.2671 -5.0046 0.0007 0.0010 0.0014 4.0521 Low frequencies --- 57.2692 106.8906 147.1392 Diagonal vibrational polarizability: 24.1992583 17.5097750 26.5520827 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 -- 57.2681 106.8878 147.1391 Red. masses -- 13.2717 7.6812 6.6210 Frc consts -- 0.0256 0.0517 0.0845 IR Inten -- 0.0762 7.4471 0.0687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.23 0.00 0.00 0.01 2 6 0.00 0.00 -0.11 0.00 0.00 0.20 0.00 0.00 0.28 3 6 0.00 0.00 -0.17 0.00 0.00 0.12 0.00 0.00 0.19 4 6 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 -0.12 5 6 0.00 0.00 0.01 0.00 0.00 0.23 0.00 0.00 -0.21 6 6 0.00 0.00 0.01 0.00 0.00 0.33 0.00 0.00 -0.21 7 1 0.00 0.00 0.06 0.00 0.00 0.38 0.00 0.00 -0.31 8 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 0.00 9 8 0.00 0.00 0.22 0.00 0.00 -0.20 0.00 0.00 0.34 10 1 0.00 0.00 0.27 0.00 0.00 0.40 0.00 0.00 -0.06 11 8 0.00 0.00 -0.13 0.00 0.00 -0.31 0.00 0.00 -0.30 12 1 0.00 0.00 -0.02 0.00 0.00 -0.37 0.00 0.00 -0.15 13 1 0.00 0.00 -0.26 0.00 0.00 0.04 0.00 0.00 0.38 14 1 0.00 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 0.55 15 7 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.00 16 8 0.00 0.00 -0.55 0.00 0.00 -0.24 0.00 0.00 0.03 17 8 0.00 0.00 0.63 0.00 0.00 -0.18 0.00 0.00 -0.06 4 5 6 A' A" A' Frequencies -- 186.5530 259.5618 293.7635 Red. masses -- 9.6007 3.1438 7.3127 Frc consts -- 0.1969 0.1248 0.3718 IR Inten -- 7.8660 1.8969 7.6728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.20 0.00 0.00 0.00 -0.22 0.06 0.09 0.00 2 6 -0.04 -0.20 0.00 0.00 0.00 -0.02 -0.05 0.11 0.00 3 6 0.01 -0.15 0.00 0.00 0.00 0.14 -0.12 0.01 0.00 4 6 0.00 -0.11 0.00 0.00 0.00 0.02 -0.06 -0.11 0.00 5 6 -0.08 -0.12 0.00 0.00 0.00 0.01 0.08 -0.11 0.00 6 6 -0.08 -0.20 0.00 0.00 0.00 -0.14 0.13 -0.02 0.00 7 1 -0.12 -0.20 0.00 0.00 0.00 -0.14 0.24 -0.02 0.00 8 6 -0.21 0.11 0.00 0.00 0.00 0.25 0.01 0.08 0.00 9 8 -0.10 0.35 0.00 0.00 0.00 -0.14 0.13 0.38 0.00 10 1 -0.46 0.10 0.00 0.00 0.00 0.82 -0.29 0.07 0.00 11 8 0.07 -0.02 0.00 0.00 0.00 -0.02 -0.15 -0.33 0.00 12 1 0.01 0.03 0.00 0.00 0.00 -0.19 -0.04 -0.55 0.00 13 1 0.05 -0.15 0.00 0.00 0.00 0.30 -0.23 0.01 0.00 14 1 -0.02 -0.24 0.00 0.00 0.00 0.05 -0.09 0.20 0.00 15 7 0.09 0.03 0.00 0.00 0.00 -0.05 0.03 0.03 0.00 16 8 0.40 0.02 0.00 0.00 0.00 0.07 -0.14 0.03 0.00 17 8 -0.07 0.30 0.00 0.00 0.00 0.06 0.12 -0.12 0.00 7 8 9 A" A' A' Frequencies -- 330.3283 353.3370 400.4765 Red. masses -- 4.3875 12.1915 8.0110 Frc consts -- 0.2821 0.8968 0.7570 IR Inten -- 3.0362 0.3261 3.6167 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.21 -0.12 0.00 0.00 -0.06 -0.14 0.00 2 6 0.00 0.00 -0.18 0.08 -0.03 0.00 -0.12 -0.11 0.00 3 6 0.00 0.00 0.21 0.16 -0.02 0.00 -0.03 0.10 0.00 4 6 0.00 0.00 0.20 0.23 -0.13 0.00 -0.08 0.21 0.00 5 6 0.00 0.00 0.23 0.12 -0.13 0.00 0.11 0.20 0.00 6 6 0.00 0.00 0.06 0.02 -0.14 0.00 -0.06 -0.01 0.00 7 1 0.00 0.00 0.07 0.11 -0.14 0.00 -0.29 -0.01 0.00 8 6 0.00 0.00 -0.15 0.15 -0.07 0.00 0.31 0.10 0.00 9 8 0.00 0.00 0.07 0.21 0.04 0.00 0.28 0.03 0.00 10 1 0.00 0.00 -0.71 0.07 -0.07 0.00 0.41 0.11 0.00 11 8 0.00 0.00 -0.19 0.28 -0.13 0.00 -0.25 -0.05 0.00 12 1 0.00 0.00 -0.05 0.26 -0.11 0.00 -0.08 -0.31 0.00 13 1 0.00 0.00 0.24 0.07 -0.03 0.00 0.21 0.10 0.00 14 1 0.00 0.00 -0.38 0.15 -0.19 0.00 -0.09 -0.16 0.00 15 7 0.00 0.00 -0.07 -0.32 0.13 0.00 -0.06 -0.14 0.00 16 8 0.00 0.00 0.05 -0.32 0.13 0.00 0.17 -0.16 0.00 17 8 0.00 0.00 0.06 -0.40 0.27 0.00 -0.20 0.06 0.00 10 11 12 A" A' A" Frequencies -- 447.3410 468.4301 532.0853 Red. masses -- 3.3226 6.5756 3.1717 Frc consts -- 0.3917 0.8501 0.5291 IR Inten -- 1.2832 4.2283 4.2927 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.26 2 6 0.00 0.00 0.16 0.17 0.04 0.00 0.00 0.00 -0.17 3 6 0.00 0.00 -0.20 0.22 0.15 0.00 0.00 0.00 0.09 4 6 0.00 0.00 0.10 0.17 0.09 0.00 0.00 0.00 0.19 5 6 0.00 0.00 0.29 0.00 0.13 0.00 0.00 0.00 -0.08 6 6 0.00 0.00 -0.22 -0.04 0.08 0.00 0.00 0.00 -0.16 7 1 0.00 0.00 -0.62 -0.06 0.08 0.00 0.00 0.00 -0.48 8 6 0.00 0.00 0.03 -0.11 0.17 0.00 0.00 0.00 0.03 9 8 0.00 0.00 -0.02 -0.28 -0.10 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.24 0.05 0.18 0.00 0.00 0.00 0.25 11 8 0.00 0.00 -0.04 -0.06 -0.35 0.00 0.00 0.00 -0.06 12 1 0.00 0.00 0.03 0.11 -0.59 0.00 0.00 0.00 -0.16 13 1 0.00 0.00 -0.49 0.29 0.15 0.00 0.00 0.00 -0.21 14 1 0.00 0.00 0.32 0.24 -0.09 0.00 0.00 0.00 -0.67 15 7 0.00 0.00 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.11 16 8 0.00 0.00 0.02 0.06 -0.04 0.00 0.00 0.00 -0.04 17 8 0.00 0.00 0.00 -0.06 0.03 0.00 0.00 0.00 -0.04 13 14 15 A' A' A" Frequencies -- 546.9244 647.5151 725.6558 Red. masses -- 6.4709 7.8242 3.4691 Frc consts -- 1.1404 1.9328 1.0763 IR Inten -- 4.5171 16.7236 5.9649 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.18 0.00 -0.23 0.02 0.00 0.00 0.00 -0.08 2 6 0.08 0.28 0.00 -0.34 0.14 0.00 0.00 0.00 0.15 3 6 -0.08 0.03 0.00 -0.14 0.40 0.00 0.00 0.00 -0.08 4 6 -0.02 -0.11 0.00 0.16 0.00 0.00 0.00 0.00 0.30 5 6 -0.03 -0.09 0.00 0.07 -0.04 0.00 0.00 0.00 -0.22 6 6 0.13 0.18 0.00 -0.07 -0.26 0.00 0.00 0.00 0.10 7 1 0.39 0.17 0.00 -0.05 -0.26 0.00 0.00 0.00 0.23 8 6 -0.06 -0.09 0.00 0.03 0.06 0.00 0.00 0.00 -0.03 9 8 0.00 0.04 0.00 -0.03 -0.05 0.00 0.00 0.00 0.02 10 1 -0.17 -0.10 0.00 0.10 0.07 0.00 0.00 0.00 0.25 11 8 0.08 0.03 0.00 0.24 -0.05 0.00 0.00 0.00 -0.03 12 1 0.00 0.14 0.00 0.17 0.05 0.00 0.00 0.00 -0.26 13 1 -0.35 0.03 0.00 -0.30 0.40 0.00 0.00 0.00 -0.76 14 1 -0.01 0.46 0.00 -0.24 -0.04 0.00 0.00 0.00 -0.12 15 7 -0.10 -0.19 0.00 -0.01 0.00 0.00 0.00 0.00 -0.16 16 8 0.20 -0.24 0.00 0.14 -0.01 0.00 0.00 0.00 0.05 17 8 -0.25 0.00 0.00 0.06 -0.15 0.00 0.00 0.00 0.05 16 17 18 A' A" A' Frequencies -- 732.8008 769.1158 782.9105 Red. masses -- 7.2142 6.8071 5.1155 Frc consts -- 2.2825 2.3724 1.8474 IR Inten -- 56.1571 24.3905 10.0594 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.08 0.00 0.00 0.00 0.28 0.03 -0.02 0.00 2 6 -0.14 -0.03 0.00 0.00 0.00 0.00 0.09 0.03 0.00 3 6 -0.14 -0.05 0.00 0.00 0.00 0.08 0.14 0.26 0.00 4 6 -0.03 -0.04 0.00 0.00 0.00 -0.22 0.00 0.15 0.00 5 6 0.26 0.01 0.00 0.00 0.00 0.07 0.06 -0.16 0.00 6 6 0.32 -0.16 0.00 0.00 0.00 0.02 0.13 -0.24 0.00 7 1 0.34 -0.16 0.00 0.00 0.00 -0.55 0.33 -0.24 0.00 8 6 0.04 0.32 0.00 0.00 0.00 0.00 -0.13 -0.22 0.00 9 8 -0.21 -0.09 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 10 1 0.20 0.33 0.00 0.00 0.00 -0.03 -0.39 -0.23 0.00 11 8 -0.01 0.07 0.00 0.00 0.00 0.04 -0.20 0.13 0.00 12 1 -0.12 0.23 0.00 0.00 0.00 0.02 -0.07 -0.04 0.00 13 1 -0.11 -0.05 0.00 0.00 0.00 -0.04 0.35 0.27 0.00 14 1 -0.27 0.20 0.00 0.00 0.00 -0.49 0.20 -0.17 0.00 15 7 0.06 -0.07 0.00 0.00 0.00 -0.52 0.01 -0.01 0.00 16 8 -0.15 -0.10 0.00 0.00 0.00 0.15 -0.04 -0.03 0.00 17 8 -0.07 0.15 0.00 0.00 0.00 0.15 -0.02 0.04 0.00 19 20 21 A" A' A" Frequencies -- 833.7326 848.9327 865.6897 Red. masses -- 1.1659 8.8356 1.4781 Frc consts -- 0.4775 3.7518 0.6526 IR Inten -- 112.3543 9.5574 1.9991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.10 0.09 0.00 0.00 0.00 -0.06 2 6 0.00 0.00 0.02 0.17 0.04 0.00 0.00 0.00 0.08 3 6 0.00 0.00 0.03 0.05 -0.18 0.00 0.00 0.00 0.13 4 6 0.00 0.00 -0.06 -0.07 -0.05 0.00 0.00 0.00 -0.11 5 6 0.00 0.00 0.04 0.13 -0.04 0.00 0.00 0.00 0.02 6 6 0.00 0.00 -0.01 0.11 -0.19 0.00 0.00 0.00 -0.03 7 1 0.00 0.00 0.04 0.40 -0.19 0.00 0.00 0.00 0.15 8 6 0.00 0.00 -0.02 0.07 0.20 0.00 0.00 0.00 0.01 9 8 0.00 0.00 0.03 -0.06 -0.04 0.00 0.00 0.00 -0.01 10 1 0.00 0.00 -0.07 0.18 0.21 0.00 0.00 0.00 -0.05 11 8 0.00 0.00 0.06 -0.14 0.09 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.96 -0.18 0.14 0.00 0.00 0.00 0.40 13 1 0.00 0.00 -0.19 0.02 -0.18 0.00 0.00 0.00 -0.73 14 1 0.00 0.00 -0.12 0.22 -0.05 0.00 0.00 0.00 -0.48 15 7 0.00 0.00 0.03 -0.28 0.16 0.00 0.00 0.00 0.05 16 8 0.00 0.00 -0.01 0.24 0.25 0.00 0.00 0.00 -0.01 17 8 0.00 0.00 -0.01 -0.11 -0.34 0.00 0.00 0.00 -0.01 22 23 24 A" A' A" Frequencies -- 942.7099 950.2644 996.0578 Red. masses -- 1.4356 5.1742 1.3357 Frc consts -- 0.7517 2.7529 0.7808 IR Inten -- 10.6196 27.1234 0.0522 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.17 0.05 0.00 0.00 0.00 -0.03 2 6 0.00 0.00 -0.01 0.27 0.24 0.00 0.00 0.00 0.14 3 6 0.00 0.00 -0.01 0.01 -0.04 0.00 0.00 0.00 -0.10 4 6 0.00 0.00 0.03 -0.04 -0.10 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.01 -0.06 -0.02 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.16 -0.18 -0.24 0.00 0.00 0.00 -0.01 7 1 0.00 0.00 0.94 -0.26 -0.25 0.00 0.00 0.00 0.01 8 6 0.00 0.00 0.05 0.10 0.14 0.00 0.00 0.00 0.02 9 8 0.00 0.00 -0.01 0.03 -0.03 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.25 0.26 0.15 0.00 0.00 0.00 -0.09 11 8 0.00 0.00 0.00 -0.07 0.04 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.02 -0.12 0.11 0.00 0.00 0.00 -0.01 13 1 0.00 0.00 0.05 -0.51 -0.03 0.00 0.00 0.00 0.55 14 1 0.00 0.00 0.06 0.33 0.15 0.00 0.00 0.00 -0.81 15 7 0.00 0.00 -0.05 0.11 -0.06 0.00 0.00 0.00 0.02 16 8 0.00 0.00 0.01 -0.07 -0.11 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.09 0.12 0.00 0.00 0.00 0.00 25 26 27 A" A' A' Frequencies -- 1033.1467 1104.0429 1148.4769 Red. masses -- 1.7328 1.9150 1.3842 Frc consts -- 1.0897 1.3753 1.0757 IR Inten -- 2.1217 109.3001 8.2292 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.18 0.12 0.00 -0.04 0.05 0.00 2 6 0.00 0.00 -0.02 -0.06 -0.07 0.00 -0.05 0.05 0.00 3 6 0.00 0.00 0.01 0.04 -0.01 0.00 0.04 -0.10 0.00 4 6 0.00 0.00 0.01 -0.01 -0.03 0.00 0.01 0.07 0.00 5 6 0.00 0.00 -0.10 -0.04 -0.05 0.00 -0.03 0.02 0.00 6 6 0.00 0.00 0.05 0.04 0.07 0.00 -0.03 -0.07 0.00 7 1 0.00 0.00 -0.27 0.76 0.07 0.00 0.17 -0.08 0.00 8 6 0.00 0.00 0.22 0.03 0.05 0.00 0.00 -0.01 0.00 9 8 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.92 0.10 0.06 0.00 0.01 -0.01 0.00 11 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 12 1 0.00 0.00 -0.06 -0.04 0.04 0.00 0.10 -0.14 0.00 13 1 0.00 0.00 -0.07 0.24 -0.02 0.00 0.59 -0.11 0.00 14 1 0.00 0.00 0.08 0.15 -0.49 0.00 -0.37 0.64 0.00 15 7 0.00 0.00 0.00 0.04 -0.02 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 17 8 0.00 0.00 0.00 0.04 0.04 0.00 0.01 0.01 0.00 28 29 30 A' A' A' Frequencies -- 1210.4407 1252.9529 1328.8703 Red. masses -- 2.9490 1.5990 4.0709 Frc consts -- 2.5458 1.4790 4.2355 IR Inten -- 83.5922 45.8636 171.5245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.12 0.00 0.06 -0.10 0.00 -0.02 0.00 0.00 2 6 0.01 -0.04 0.00 0.03 -0.03 0.00 -0.06 -0.10 0.00 3 6 -0.09 -0.16 0.00 -0.02 0.01 0.00 0.10 0.03 0.00 4 6 0.13 0.16 0.00 0.01 0.09 0.00 0.31 -0.14 0.00 5 6 0.19 0.12 0.00 -0.15 0.02 0.00 0.04 -0.17 0.00 6 6 -0.01 -0.04 0.00 -0.01 -0.04 0.00 -0.10 0.12 0.00 7 1 0.02 -0.03 0.00 0.71 -0.05 0.00 -0.02 0.13 0.00 8 6 -0.07 -0.10 0.00 0.02 0.00 0.00 0.00 0.08 0.00 9 8 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 10 1 -0.33 -0.12 0.00 0.24 0.02 0.00 0.01 0.08 0.00 11 8 -0.01 0.02 0.00 0.02 0.00 0.00 -0.18 0.11 0.00 12 1 0.28 -0.36 0.00 0.18 -0.24 0.00 0.00 -0.08 0.00 13 1 -0.66 -0.17 0.00 -0.52 0.02 0.00 -0.40 0.03 0.00 14 1 0.07 -0.17 0.00 -0.06 0.15 0.00 -0.44 0.60 0.00 15 7 0.01 0.00 0.00 0.01 0.00 0.00 0.07 -0.03 0.00 16 8 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.04 0.00 17 8 0.01 0.01 0.00 -0.02 -0.01 0.00 -0.04 -0.02 0.00 31 32 33 A' A' A' Frequencies -- 1357.4891 1362.3382 1401.1023 Red. masses -- 3.3964 8.5547 1.6668 Frc consts -- 3.6876 9.3546 1.9279 IR Inten -- 14.8461 472.2616 39.5236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.16 0.00 -0.05 0.14 0.00 0.00 0.01 0.00 2 6 -0.02 0.05 0.00 0.01 0.03 0.00 -0.09 0.06 0.00 3 6 0.14 0.02 0.00 -0.07 -0.03 0.00 0.07 -0.04 0.00 4 6 -0.02 -0.15 0.00 -0.04 0.06 0.00 0.05 -0.06 0.00 5 6 0.07 0.28 0.00 -0.07 -0.01 0.00 -0.05 0.05 0.00 6 6 0.08 0.01 0.00 0.05 -0.06 0.00 0.10 -0.03 0.00 7 1 0.37 0.01 0.00 -0.35 -0.06 0.00 -0.28 -0.03 0.00 8 6 -0.08 -0.09 0.00 0.02 -0.01 0.00 -0.04 -0.08 0.00 9 8 0.03 0.01 0.00 -0.02 0.01 0.00 -0.04 0.06 0.00 10 1 -0.20 -0.11 0.00 0.10 -0.01 0.00 0.86 -0.05 0.00 11 8 -0.02 -0.04 0.00 0.04 0.00 0.00 -0.04 0.04 0.00 12 1 -0.39 0.51 0.00 0.21 -0.24 0.00 0.15 -0.22 0.00 13 1 -0.25 0.02 0.00 0.33 -0.04 0.00 -0.05 -0.05 0.00 14 1 -0.17 0.31 0.00 0.17 -0.27 0.00 0.04 -0.19 0.00 15 7 0.06 -0.05 0.00 0.46 -0.28 0.00 -0.02 0.01 0.00 16 8 -0.01 0.06 0.00 -0.04 0.32 0.00 0.00 -0.02 0.00 17 8 -0.01 -0.01 0.00 -0.32 -0.12 0.00 0.01 0.00 0.00 34 35 36 A' A' A' Frequencies -- 1428.6292 1474.7446 1508.7159 Red. masses -- 1.8622 4.3035 2.5423 Frc consts -- 2.2394 5.5145 3.4095 IR Inten -- 24.0365 0.6727 150.9006 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 0.23 0.17 0.00 -0.04 0.14 0.00 2 6 0.08 -0.09 0.00 -0.13 0.03 0.00 -0.02 -0.14 0.00 3 6 -0.12 0.03 0.00 0.03 -0.06 0.00 0.17 0.01 0.00 4 6 0.04 0.02 0.00 0.18 -0.07 0.00 -0.11 0.13 0.00 5 6 0.09 0.01 0.00 -0.20 0.17 0.00 -0.07 -0.07 0.00 6 6 -0.12 -0.02 0.00 -0.03 -0.15 0.00 0.10 -0.03 0.00 7 1 0.22 -0.03 0.00 0.09 -0.18 0.00 -0.39 -0.03 0.00 8 6 -0.07 -0.06 0.00 -0.07 0.07 0.00 0.04 0.01 0.00 9 8 0.00 0.05 0.00 0.13 -0.06 0.00 -0.01 0.01 0.00 10 1 0.66 -0.05 0.00 -0.50 0.06 0.00 0.04 0.00 0.00 11 8 0.00 -0.05 0.00 -0.06 -0.02 0.00 0.04 -0.07 0.00 12 1 -0.36 0.52 0.00 -0.27 0.34 0.00 -0.30 0.36 0.00 13 1 0.16 0.03 0.00 0.07 -0.08 0.00 -0.60 0.02 0.00 14 1 -0.02 0.11 0.00 0.12 -0.45 0.00 -0.25 0.26 0.00 15 7 0.02 0.01 0.00 0.03 0.09 0.00 0.04 0.06 0.00 16 8 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 17 8 -0.02 -0.01 0.00 -0.06 -0.03 0.00 -0.03 -0.02 0.00 37 38 39 A' A' A' Frequencies -- 1571.7597 1616.4504 1661.4383 Red. masses -- 7.5383 4.3787 5.9140 Frc consts -- 10.9722 6.7409 9.6183 IR Inten -- 152.8274 105.1313 141.7285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.00 0.05 -0.16 0.00 -0.22 -0.20 0.00 2 6 0.07 -0.03 0.00 -0.17 0.27 0.00 0.12 0.05 0.00 3 6 -0.01 0.07 0.00 0.14 -0.15 0.00 -0.25 -0.05 0.00 4 6 -0.12 -0.15 0.00 0.03 0.19 0.00 0.25 0.17 0.00 5 6 0.09 0.06 0.00 0.11 -0.17 0.00 -0.19 -0.08 0.00 6 6 -0.07 0.03 0.00 -0.15 0.08 0.00 0.31 0.07 0.00 7 1 0.13 0.05 0.00 0.24 0.08 0.00 -0.38 0.09 0.00 8 6 0.03 -0.02 0.00 0.07 -0.02 0.00 -0.05 0.05 0.00 9 8 -0.04 0.01 0.00 -0.05 0.03 0.00 0.06 -0.02 0.00 10 1 -0.03 -0.02 0.00 0.07 -0.03 0.00 0.00 0.05 0.00 11 8 0.02 0.06 0.00 -0.01 -0.05 0.00 -0.03 -0.05 0.00 12 1 0.42 -0.52 0.00 -0.40 0.45 0.00 -0.33 0.43 0.00 13 1 0.13 0.09 0.00 -0.16 -0.18 0.00 0.28 -0.06 0.00 14 1 0.01 0.11 0.00 0.20 -0.42 0.00 0.12 0.09 0.00 15 7 0.28 0.47 0.00 0.07 0.06 0.00 0.04 0.12 0.00 16 8 -0.02 -0.24 0.00 -0.01 -0.01 0.00 -0.01 -0.06 0.00 17 8 -0.20 -0.14 0.00 -0.05 -0.03 0.00 -0.02 -0.02 0.00 40 41 42 A' A' A' Frequencies -- 1709.5749 2963.9493 3200.0770 Red. masses -- 7.2106 1.0869 1.0904 Frc consts -- 12.4165 5.6258 6.5792 IR Inten -- 410.2722 59.8100 0.0191 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.04 0.00 0.00 0.00 0.00 0.02 0.01 0.00 3 6 -0.09 0.02 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 4 6 0.15 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.12 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 7 1 -0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.32 0.00 8 6 0.53 -0.22 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 9 8 -0.31 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.49 -0.22 0.00 -0.03 1.00 0.00 0.00 0.00 0.00 11 8 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.31 0.26 0.00 -0.03 -0.01 0.00 0.01 0.01 0.00 13 1 0.15 0.01 0.00 0.00 0.00 0.00 0.01 0.90 0.00 14 1 0.00 0.03 0.00 0.00 0.00 0.00 -0.24 -0.13 0.00 15 7 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A' A' A' Frequencies -- 3202.3197 3220.0943 3335.9443 Red. masses -- 1.0908 1.0932 1.0682 Frc consts -- 6.5904 6.6789 7.0041 IR Inten -- 3.2076 4.1305 328.9951 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.07 -0.04 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.82 0.57 0.00 13 1 0.00 -0.30 0.00 0.00 0.29 0.00 0.00 -0.01 0.00 14 1 0.08 0.04 0.00 0.84 0.45 0.00 0.01 0.00 0.00 15 7 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 7 and mass 14.00307 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Molecular mass: 167.02186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 834.373544 3080.351729 3914.725273 X 0.967157 0.254180 0.000000 Y -0.254180 0.967157 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) 0.10381 0.02812 0.02213 Rotational constants (GHZ): 2.16299 0.58589 0.46101 Zero-point vibrational energy 306950.0 (Joules/Mol) 73.36282 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.40 153.79 211.70 268.41 373.45 (Kelvin) 422.66 475.27 508.37 576.20 643.62 673.97 765.55 786.90 931.63 1044.06 1054.34 1106.58 1126.43 1199.55 1221.42 1245.53 1356.35 1367.22 1433.10 1486.47 1588.47 1652.40 1741.55 1802.72 1911.95 1953.12 1960.10 2015.87 2055.48 2121.83 2170.70 2261.41 2325.71 2390.44 2459.69 4264.46 4604.19 4607.42 4632.99 4799.67 Zero-point correction= 0.116911 (Hartree/Particle) Thermal correction to Energy= 0.126378 Thermal correction to Enthalpy= 0.127322 Thermal correction to Gibbs Free Energy= 0.081434 Sum of electronic and zero-point Energies= -625.392082 Sum of electronic and thermal Energies= -625.382615 Sum of electronic and thermal Enthalpies= -625.381671 Sum of electronic and thermal Free Energies= -625.427560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.303 35.733 96.581 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.247 Rotational 0.889 2.981 30.688 Vibrational 77.526 29.772 24.646 Vibration 1 0.596 1.975 4.549 Vibration 2 0.606 1.944 3.325 Vibration 3 0.617 1.906 2.709 Vibration 4 0.632 1.858 2.262 Vibration 5 0.668 1.747 1.665 Vibration 6 0.689 1.685 1.452 Vibration 7 0.713 1.615 1.258 Vibration 8 0.730 1.568 1.151 Vibration 9 0.766 1.469 0.961 Vibration 10 0.806 1.367 0.804 Vibration 11 0.826 1.320 0.742 Vibration 12 0.887 1.179 0.583 Vibration 13 0.902 1.146 0.551 Q Log10(Q) Ln(Q) Total Bot 0.349329D-37 -37.456766 -86.247390 Total V=0 0.208204D+17 16.318490 37.574712 Vib (Bot) 0.362612D-51 -51.440558 -118.446262 Vib (Bot) 1 0.360701D+01 0.557148 1.282880 Vib (Bot) 2 0.191739D+01 0.282710 0.650964 Vib (Bot) 3 0.137920D+01 0.139629 0.321507 Vib (Bot) 4 0.107417D+01 0.031072 0.071546 Vib (Bot) 5 0.748468D+00 -0.125827 -0.289727 Vib (Bot) 6 0.649635D+00 -0.187331 -0.431345 Vib (Bot) 7 0.565524D+00 -0.247549 -0.570003 Vib (Bot) 8 0.521029D+00 -0.283138 -0.651950 Vib (Bot) 9 0.444906D+00 -0.351732 -0.809893 Vib (Bot) 10 0.384174D+00 -0.415472 -0.956659 Vib (Bot) 11 0.360560D+00 -0.443022 -1.020097 Vib (Bot) 12 0.299986D+00 -0.522899 -1.204019 Vib (Bot) 13 0.287783D+00 -0.540935 -1.245549 Vib (V=0) 0.216121D+03 2.334697 5.375839 Vib (V=0) 1 0.414150D+01 0.617158 1.421059 Vib (V=0) 2 0.248151D+01 0.394716 0.908867 Vib (V=0) 3 0.196704D+01 0.293813 0.676529 Vib (V=0) 4 0.168484D+01 0.226558 0.521668 Vib (V=0) 5 0.140011D+01 0.146163 0.336553 Vib (V=0) 6 0.131977D+01 0.120499 0.277459 Vib (V=0) 7 0.125486D+01 0.098596 0.227026 Vib (V=0) 8 0.122213D+01 0.087117 0.200595 Vib (V=0) 9 0.116928D+01 0.067920 0.156392 Vib (V=0) 10 0.113055D+01 0.053289 0.122702 Vib (V=0) 11 0.111644D+01 0.047837 0.110149 Vib (V=0) 12 0.108309D+01 0.034664 0.079816 Vib (V=0) 13 0.107690D+01 0.032177 0.074091 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.848428D+08 7.928615 18.256311 Rotational 0.113547D+07 6.055177 13.942561 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107311 0.000000000 -0.000040947 2 6 0.000046682 0.000000000 0.000040895 3 6 0.000013826 0.000000000 -0.000040932 4 6 -0.000007000 0.000000000 0.000073528 5 6 0.000045869 0.000000000 -0.000090004 6 6 0.000034287 0.000000000 0.000018855 7 1 0.000001267 0.000000000 0.000000296 8 6 -0.000114010 0.000000000 -0.000007728 9 8 0.000008498 0.000000000 0.000007428 10 1 0.000013503 0.000000000 0.000019104 11 8 -0.000081328 0.000000000 0.000023584 12 1 0.000075887 0.000000000 -0.000014633 13 1 0.000000094 0.000000000 0.000004076 14 1 -0.000002150 0.000000000 -0.000010590 15 7 0.000095723 0.000000000 -0.000144812 16 8 0.000048592 0.000000000 0.000056701 17 8 -0.000072429 0.000000000 0.000105179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144812 RMS 0.000047513 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000118075 RMS 0.000029452 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 --- 0.00397 0.01147 0.01245 0.01570 0.01654 Eigenvalues --- 0.01882 0.02025 0.02072 0.02789 0.02828 Eigenvalues --- 0.03078 0.05780 0.08782 0.10785 0.11021 Eigenvalues --- 0.11841 0.11865 0.13489 0.17384 0.17558 Eigenvalues --- 0.19544 0.21051 0.21841 0.22292 0.22703 Eigenvalues --- 0.24536 0.27251 0.28875 0.31759 0.32519 Eigenvalues --- 0.35027 0.36095 0.36155 0.37101 0.39068 Eigenvalues --- 0.39812 0.42366 0.44155 0.47060 0.50563 Eigenvalues --- 0.55492 0.56539 0.64140 0.74892 0.78564 Angle between quadratic step and forces= 26.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012227 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.14D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64423 0.00001 0.00000 0.00006 0.00006 2.64429 R2 2.60716 0.00000 0.00000 0.00005 0.00005 2.60722 R3 2.76811 -0.00007 0.00000 -0.00029 -0.00029 2.76783 R4 2.60434 -0.00002 0.00000 -0.00005 -0.00005 2.60428 R5 2.04277 0.00000 0.00000 -0.00001 -0.00001 2.04276 R6 2.64912 -0.00004 0.00000 -0.00009 -0.00009 2.64903 R7 2.04464 0.00000 0.00000 0.00002 0.00002 2.04466 R8 2.68264 0.00006 0.00000 0.00015 0.00015 2.68279 R9 2.51353 0.00000 0.00000 -0.00007 -0.00007 2.51345 R10 2.63801 -0.00003 0.00000 -0.00008 -0.00008 2.63793 R11 2.75163 -0.00009 0.00000 -0.00030 -0.00030 2.75133 R12 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 R13 2.31523 0.00001 0.00000 0.00006 0.00006 2.31529 R14 2.08575 -0.00002 0.00000 -0.00007 -0.00007 2.08568 R15 1.86982 0.00007 0.00000 0.00015 0.00015 1.86996 R16 2.31829 -0.00006 0.00000 -0.00012 -0.00012 2.31817 R17 2.31710 0.00012 0.00000 0.00022 0.00022 2.31732 A1 2.11458 -0.00002 0.00000 -0.00016 -0.00016 2.11442 A2 2.08453 0.00004 0.00000 0.00019 0.00019 2.08472 A3 2.08408 -0.00002 0.00000 -0.00003 -0.00003 2.08405 A4 2.09460 0.00001 0.00000 0.00007 0.00007 2.09467 A5 2.07628 -0.00002 0.00000 -0.00011 -0.00011 2.07617 A6 2.11230 0.00000 0.00000 0.00005 0.00005 2.11235 A7 2.09461 0.00002 0.00000 0.00007 0.00007 2.09468 A8 2.11645 -0.00001 0.00000 -0.00004 -0.00004 2.11641 A9 2.07213 -0.00001 0.00000 -0.00003 -0.00003 2.07210 A10 2.08746 -0.00002 0.00000 -0.00008 -0.00008 2.08738 A11 2.07471 -0.00004 0.00000 -0.00004 -0.00004 2.07467 A12 2.12102 0.00006 0.00000 0.00012 0.00012 2.12113 A13 2.08807 0.00000 0.00000 -0.00002 -0.00002 2.08805 A14 2.09833 0.00003 0.00000 0.00003 0.00003 2.09836 A15 2.09679 -0.00003 0.00000 -0.00002 -0.00002 2.09677 A16 2.08705 0.00001 0.00000 0.00011 0.00011 2.08717 A17 2.08990 -0.00001 0.00000 -0.00003 -0.00003 2.08986 A18 2.10623 -0.00001 0.00000 -0.00008 -0.00008 2.10615 A19 2.15960 -0.00001 0.00000 -0.00006 -0.00006 2.15954 A20 2.03012 0.00002 0.00000 0.00016 0.00016 2.03028 A21 2.09347 -0.00001 0.00000 -0.00010 -0.00010 2.09337 A22 1.88063 0.00007 0.00000 0.00020 0.00020 1.88083 A23 2.05457 -0.00004 0.00000 -0.00002 -0.00002 2.05455 A24 2.05293 -0.00004 0.00000 -0.00015 -0.00015 2.05278 A25 2.17568 0.00008 0.00000 0.00018 0.00018 2.17586 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000118 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000466 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-8.845287D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3993 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3797 -DE/DX = 0.0 ! ! R3 R(1,15) 1.4648 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3782 -DE/DX = 0.0 ! ! R5 R(2,14) 1.081 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4019 -DE/DX = 0.0 ! ! R7 R(3,13) 1.082 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4196 -DE/DX = 0.0001 ! ! R9 R(4,11) 1.3301 -DE/DX = 0.0 ! ! R10 R(5,6) 1.396 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4561 -DE/DX = -0.0001 ! ! R12 R(6,7) 1.0824 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2252 -DE/DX = 0.0 ! ! R14 R(8,10) 1.1037 -DE/DX = 0.0 ! ! R15 R(11,12) 0.9895 -DE/DX = 0.0001 ! ! R16 R(15,16) 1.2268 -DE/DX = -0.0001 ! ! R17 R(15,17) 1.2262 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 121.1563 -DE/DX = 0.0 ! ! A2 A(2,1,15) 119.4345 -DE/DX = 0.0 ! ! A3 A(6,1,15) 119.4092 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0119 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.9623 -DE/DX = 0.0 ! ! A6 A(3,2,14) 121.0258 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0122 -DE/DX = 0.0 ! ! A8 A(2,3,13) 121.2634 -DE/DX = 0.0 ! ! A9 A(4,3,13) 118.7244 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.6026 -DE/DX = 0.0 ! ! A11 A(3,4,11) 118.8722 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.5252 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 119.6376 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.2254 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.137 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.5794 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.7422 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.6784 -DE/DX = 0.0 ! ! A19 A(5,8,9) 123.7359 -DE/DX = 0.0 ! ! A20 A(5,8,10) 116.3171 -DE/DX = 0.0 ! ! A21 A(9,8,10) 119.947 -DE/DX = 0.0 ! ! A22 A(4,11,12) 107.7524 -DE/DX = 0.0001 ! ! A23 A(1,15,16) 117.7184 -DE/DX = 0.0 ! ! A24 A(1,15,17) 117.6241 -DE/DX = 0.0 ! ! A25 A(16,15,17) 124.6575 -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(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(2,1,15,16) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,15,17) 0.0 -DE/DX = 0.0 ! ! D11 D(6,1,15,16) 0.0 -DE/DX = 0.0 ! ! D12 D(6,1,15,17) 180.0 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D15 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D16 D(14,2,3,13) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D19 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(13,3,4,11) 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(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) 180.0 -DE/DX = 0.0 ! ! D26 D(5,4,11,12) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D29 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D30 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D31 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D32 D(4,5,8,10) 180.0 -DE/DX = 0.0 ! ! D33 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 202 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 5 16:05:36 2019.