Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/273117/Gau-17952.inp" -scrdir="/scratch/webmo-13362/273117/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17953. 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 26-Jun-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=10GB -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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 meta nitrobenzoic acid ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 O 8 B10 5 A9 6 D8 0 H 4 B11 5 A10 6 D9 0 N 3 B12 4 A11 5 D10 0 O 13 B13 3 A12 4 D11 0 O 13 B14 3 A13 4 D12 0 H 2 B15 1 A14 6 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.54 B8 1.5 B9 1.05 B10 1.275 B11 1.09 B12 1.52 B13 1.258 B14 1.48 B15 1.09 B16 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 0. D9 180. D10 180. D11 0. D12 180. D13 180. D14 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,17) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,16) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,13) 1.52 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,12) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.54 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.5 estimate D2E/DX2 ! ! R14 R(8,11) 1.275 estimate D2E/DX2 ! ! R15 R(9,10) 1.05 estimate D2E/DX2 ! ! R16 R(13,14) 1.258 estimate D2E/DX2 ! ! R17 R(13,15) 1.48 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,17) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,17) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,16) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,16) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,13) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,12) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,12) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 A(5,8,9) 120.0 estimate D2E/DX2 ! ! A20 A(5,8,11) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,11) 120.0 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A23 A(3,13,14) 120.0 estimate D2E/DX2 ! ! A24 A(3,13,15) 120.0 estimate D2E/DX2 ! ! A25 A(14,13,15) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,16) 180.0 estimate D2E/DX2 ! ! D3 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(17,1,2,16) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(17,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(17,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,13) 180.0 estimate D2E/DX2 ! ! D11 D(16,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(16,2,3,13) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,12) 180.0 estimate D2E/DX2 ! ! D15 D(13,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(13,3,4,12) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,13,14) 180.0 estimate D2E/DX2 ! ! D18 D(2,3,13,15) 0.0 estimate D2E/DX2 ! ! D19 D(4,3,13,14) 0.0 estimate D2E/DX2 ! ! D20 D(4,3,13,15) 180.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D23 D(12,4,5,6) 180.0 estimate D2E/DX2 ! ! D24 D(12,4,5,8) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D29 D(4,5,8,9) 0.0 estimate D2E/DX2 ! ! D30 D(4,5,8,11) 180.0 estimate D2E/DX2 ! ! D31 D(6,5,8,9) 180.0 estimate D2E/DX2 ! ! D32 D(6,5,8,11) 0.0 estimate D2E/DX2 ! ! D33 D(5,8,9,10) 180.0 estimate D2E/DX2 ! ! D34 D(11,8,9,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 86 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 6 0 3.800985 0.000000 -0.770000 9 8 0 5.100024 0.000000 -0.020000 10 1 0 6.009350 0.000000 -0.545000 11 8 0 3.800985 0.000000 -2.045000 12 1 0 3.411274 0.000000 1.969500 13 7 0 1.233653 0.000000 3.656750 14 8 0 2.323113 0.000000 4.285750 15 8 0 -0.048064 0.000000 4.396750 16 1 0 -0.943968 0.000000 1.969500 17 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 C 3.878194 4.389000 3.878194 2.567982 1.540000 9 O 5.100063 5.300643 4.427233 3.002962 2.632793 10 H 6.034013 6.323861 5.477140 4.052777 3.583727 11 O 4.316192 5.146350 4.906957 3.717006 2.441460 12 H 3.939000 3.454536 2.184034 1.090000 2.184034 13 N 3.859238 2.550459 1.520000 2.550459 3.859238 14 O 4.874885 3.685594 2.409382 2.864881 4.288175 15 O 4.397013 2.972639 2.598153 3.893759 5.065422 16 H 2.184034 1.090000 2.184034 3.454536 3.939000 17 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 C 2.567982 2.767081 0.000000 9 O 3.927853 4.257374 1.500000 0.000000 10 H 4.778625 4.938417 2.219797 1.050000 0.000000 11 O 2.892649 2.578783 1.275000 2.405852 2.669621 12 H 3.454536 4.355242 2.767081 2.609595 3.615620 13 N 4.369000 5.459000 5.117354 5.335477 6.360974 14 O 5.115362 6.184712 5.267325 5.123545 6.076552 15 O 5.267322 6.330119 6.442864 6.783103 7.817491 16 H 3.454536 4.355242 5.479000 6.363014 7.394007 17 H 2.184034 2.514500 4.750285 6.066750 6.953318 11 12 13 14 15 11 O 0.000000 12 H 4.033371 0.000000 13 N 6.253091 2.754786 0.000000 14 O 6.500962 2.559123 1.258000 0.000000 15 O 7.504087 4.225940 1.480000 2.373774 0.000000 16 H 6.215367 4.355242 2.754786 4.004851 2.587312 17 H 4.976402 5.029000 4.732519 5.831806 5.022304 16 17 16 H 0.000000 17 H 2.514500 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 -2.023579 1.169826 0.000000 2 6 0 -2.023579 -0.254674 0.000000 3 6 0 -0.789926 -0.966924 0.000000 4 6 0 0.443727 -0.254674 0.000000 5 6 0 0.443727 1.169826 0.000000 6 6 0 -0.789926 1.882076 0.000000 7 1 0 -0.789926 2.972076 0.000000 8 6 0 1.777406 1.939826 0.000000 9 8 0 3.076444 1.189826 0.000000 10 1 0 3.985771 1.714826 0.000000 11 8 0 1.777406 3.214826 0.000000 12 1 0 1.387695 -0.799674 0.000000 13 7 0 -0.789926 -2.486924 0.000000 14 8 0 0.299534 -3.115924 0.000000 15 8 0 -2.071644 -3.226924 0.000000 16 1 0 -2.967547 -0.799674 0.000000 17 1 0 -2.967547 1.714826 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7253900 0.5459382 0.4147160 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 627.2454365560 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= 190 RedAO= T EigKep= 7.27D-04 NBF= 142 48 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 142 48 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=252210270. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations EnCoef did 1 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -625.229833779 A.U. after 21 cycles NFock= 21 Conv=0.62D-08 -V/T= 2.0118 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22253 -19.20734 -19.18143 -19.16927 -14.57371 Alpha occ. eigenvalues -- -10.36586 -10.29418 -10.26722 -10.25666 -10.25464 Alpha occ. eigenvalues -- -10.25283 -10.24679 -1.16919 -1.06082 -0.99637 Alpha occ. eigenvalues -- -0.95820 -0.90010 -0.82101 -0.79688 -0.72380 Alpha occ. eigenvalues -- -0.67953 -0.63835 -0.59481 -0.56022 -0.52557 Alpha occ. eigenvalues -- -0.52135 -0.50374 -0.49628 -0.47795 -0.47163 Alpha occ. eigenvalues -- -0.46801 -0.43685 -0.41421 -0.40149 -0.39412 Alpha occ. eigenvalues -- -0.38895 -0.32556 -0.31855 -0.30442 -0.29731 Alpha occ. eigenvalues -- -0.29358 -0.28731 -0.27998 Alpha virt. eigenvalues -- -0.13093 -0.08930 -0.03962 0.00878 0.01200 Alpha virt. eigenvalues -- 0.02770 0.08113 0.11764 0.12032 0.13643 Alpha virt. eigenvalues -- 0.14115 0.15022 0.16519 0.19884 0.23385 Alpha virt. eigenvalues -- 0.24940 0.25894 0.27331 0.32291 0.37676 Alpha virt. eigenvalues -- 0.41426 0.44819 0.47316 0.49837 0.51905 Alpha virt. eigenvalues -- 0.52401 0.52732 0.54553 0.54818 0.55092 Alpha virt. eigenvalues -- 0.57163 0.57526 0.59903 0.60670 0.61718 Alpha virt. eigenvalues -- 0.65802 0.67683 0.73046 0.73780 0.75613 Alpha virt. eigenvalues -- 0.76688 0.77542 0.78979 0.79903 0.80599 Alpha virt. eigenvalues -- 0.82021 0.84283 0.85416 0.89381 0.90494 Alpha virt. eigenvalues -- 0.90621 0.93037 0.93122 0.95263 0.96870 Alpha virt. eigenvalues -- 0.98439 1.00873 1.01184 1.03902 1.05078 Alpha virt. eigenvalues -- 1.07676 1.11752 1.13326 1.18695 1.19633 Alpha virt. eigenvalues -- 1.19688 1.23485 1.26738 1.28083 1.30586 Alpha virt. eigenvalues -- 1.32268 1.37404 1.38982 1.39921 1.40747 Alpha virt. eigenvalues -- 1.41551 1.43480 1.44262 1.45053 1.52164 Alpha virt. eigenvalues -- 1.56151 1.59935 1.64347 1.67971 1.69365 Alpha virt. eigenvalues -- 1.70451 1.71174 1.72710 1.74210 1.75807 Alpha virt. eigenvalues -- 1.76293 1.81464 1.83403 1.83517 1.85901 Alpha virt. eigenvalues -- 1.85955 1.89461 1.90119 1.91865 1.94548 Alpha virt. eigenvalues -- 1.96185 1.99464 2.05608 2.05622 2.07917 Alpha virt. eigenvalues -- 2.08184 2.11000 2.15685 2.17503 2.20409 Alpha virt. eigenvalues -- 2.21474 2.24713 2.28861 2.33329 2.36097 Alpha virt. eigenvalues -- 2.37438 2.39992 2.47815 2.51547 2.52863 Alpha virt. eigenvalues -- 2.54919 2.56430 2.58486 2.61410 2.68567 Alpha virt. eigenvalues -- 2.73203 2.73967 2.79872 2.85538 2.88603 Alpha virt. eigenvalues -- 2.88733 2.91366 3.02243 3.09001 3.28921 Alpha virt. eigenvalues -- 3.53823 3.74353 3.80494 3.85504 3.98542 Alpha virt. eigenvalues -- 4.03413 4.05632 4.10794 4.24267 4.29829 Alpha virt. eigenvalues -- 4.38928 4.64561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.963090 0.472018 -0.019281 -0.033723 -0.023330 0.475694 2 C 0.472018 5.009564 0.487075 -0.071265 -0.030562 -0.032091 3 C -0.019281 0.487075 4.877319 0.442477 -0.015883 -0.031858 4 C -0.033723 -0.071265 0.442477 5.180975 0.431970 -0.078017 5 C -0.023330 -0.030562 -0.015883 0.431970 4.945065 0.505061 6 C 0.475694 -0.032091 -0.031858 -0.078017 0.505061 5.000143 7 H -0.036650 0.003604 0.000244 0.004607 -0.034061 0.355297 8 C 0.005268 0.000217 0.002751 -0.028532 0.311324 -0.034546 9 O -0.000005 -0.000002 0.000253 0.002378 -0.058821 0.002584 10 H 0.000000 0.000000 -0.000001 -0.000419 0.004490 -0.000047 11 O 0.000763 -0.000008 -0.000053 0.003503 -0.072639 0.001120 12 H -0.000082 0.004843 -0.031972 0.346024 -0.030545 0.003906 13 N 0.003263 -0.036444 0.156872 -0.032356 0.002288 0.000093 14 O -0.000023 0.004485 -0.064977 0.002810 0.000843 0.000000 15 O 0.000577 0.005540 -0.051935 0.002356 0.000005 -0.000002 16 H -0.032915 0.347280 -0.032231 0.004834 0.000079 0.003740 17 H 0.366050 -0.034691 0.002721 0.000572 0.002946 -0.035613 7 8 9 10 11 12 1 C -0.036650 0.005268 -0.000005 0.000000 0.000763 -0.000082 2 C 0.003604 0.000217 -0.000002 0.000000 -0.000008 0.004843 3 C 0.000244 0.002751 0.000253 -0.000001 -0.000053 -0.031972 4 C 0.004607 -0.028532 0.002378 -0.000419 0.003503 0.346024 5 C -0.034061 0.311324 -0.058821 0.004490 -0.072639 -0.030545 6 C 0.355297 -0.034546 0.002584 -0.000047 0.001120 0.003906 7 H 0.513116 -0.006082 0.000122 -0.000005 0.011126 -0.000105 8 C -0.006082 4.453521 0.231259 -0.003502 0.494861 -0.006788 9 O 0.000122 0.231259 8.315773 0.211913 -0.070482 0.008177 10 H -0.000005 -0.003502 0.211913 0.359866 0.003990 -0.000259 11 O 0.011126 0.494861 -0.070482 0.003990 8.084050 0.000102 12 H -0.000105 -0.006788 0.008177 -0.000259 0.000102 0.487911 13 N 0.000003 -0.000047 -0.000001 0.000000 0.000000 -0.008529 14 O 0.000000 -0.000005 0.000000 0.000000 0.000000 0.013257 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000071 16 H -0.000097 0.000004 0.000000 0.000000 0.000000 -0.000097 17 H -0.003578 -0.000094 0.000000 0.000000 0.000001 0.000009 13 14 15 16 17 1 C 0.003263 -0.000023 0.000577 -0.032915 0.366050 2 C -0.036444 0.004485 0.005540 0.347280 -0.034691 3 C 0.156872 -0.064977 -0.051935 -0.032231 0.002721 4 C -0.032356 0.002810 0.002356 0.004834 0.000572 5 C 0.002288 0.000843 0.000005 0.000079 0.002946 6 C 0.000093 0.000000 -0.000002 0.003740 -0.035613 7 H 0.000003 0.000000 0.000000 -0.000097 -0.003578 8 C -0.000047 -0.000005 0.000000 0.000004 -0.000094 9 O -0.000001 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000001 12 H -0.008529 0.013257 0.000071 -0.000097 0.000009 13 N 6.225394 0.245722 0.225918 -0.006220 -0.000049 14 O 0.245722 8.160076 -0.062468 0.000144 0.000000 15 O 0.225918 -0.062468 8.229828 0.015195 0.000000 16 H -0.006220 0.000144 0.015195 0.502824 -0.003948 17 H -0.000049 0.000000 0.000000 -0.003948 0.533970 Mulliken charges: 1 1 C -0.140713 2 C -0.129564 3 C 0.278480 4 C -0.178192 5 C 0.061771 6 C -0.135464 7 H 0.192459 8 C 0.580391 9 O -0.643149 10 H 0.423975 11 O -0.456334 12 H 0.214077 13 N 0.224095 14 O -0.299864 15 O -0.365084 16 H 0.201409 17 H 0.171705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030992 2 C 0.071845 3 C 0.278480 4 C 0.035885 5 C 0.061771 6 C 0.056995 8 C 0.580391 9 O -0.219173 11 O -0.456334 13 N 0.224095 14 O -0.299864 15 O -0.365084 Electronic spatial extent (au): = 2424.6213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2198 Y= 3.5869 Z= 0.0000 Tot= 3.5936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9200 YY= -87.3911 ZZ= -67.3555 XY= -7.7433 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.9688 YY= -17.5022 ZZ= 2.5334 XY= -7.7433 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.2794 YYY= 21.4227 ZZZ= 0.0000 XYY= 8.8413 XXY= 35.2619 XXZ= 0.0000 XZZ= 6.3945 YZZ= -5.9674 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -820.4029 YYYY= -2018.7998 ZZZZ= -60.4177 XXXY= -221.3966 XXXZ= 0.0000 YYYX= -448.2819 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -491.6424 XXZZ= -209.9812 YYZZ= -287.1122 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -95.0886 N-N= 6.272454365560D+02 E-N=-2.714448366488D+03 KE= 6.179149963701D+02 Symmetry A' KE= 5.945138137183D+02 Symmetry A" KE= 2.340118265181D+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 0.026000150 0.000000000 0.014291722 2 6 0.008714137 0.000000000 -0.005614661 3 6 -0.005073615 0.000000000 -0.001211410 4 6 -0.010780327 0.000000000 0.001838664 5 6 0.018265184 0.000000000 0.018562240 6 6 -0.004228886 0.000000000 0.014134745 7 1 0.002570622 0.000000000 0.004139340 8 6 0.047573597 0.000000000 -0.082009405 9 8 -0.030844276 0.000000000 -0.020951025 10 1 -0.063529668 0.000000000 0.008195556 11 8 0.000899222 0.000000000 0.094693674 12 1 -0.003934501 0.000000000 -0.001920494 13 7 -0.051910747 0.000000000 0.070995726 14 8 -0.052570706 0.000000000 -0.039731468 15 8 0.110132776 0.000000000 -0.078799176 16 1 0.005327947 0.000000000 0.000860874 17 1 0.003389091 0.000000000 0.002525098 ------------------------------------------------------------------- Cartesian Forces: Max 0.110132776 RMS 0.033132590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.134776749 RMS 0.027291996 Search for a local minimum. Step number 1 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00281 0.00369 Eigenvalues --- 0.01273 0.01314 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.23475 0.23491 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28519 0.30367 Eigenvalues --- 0.32377 0.34570 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.38490 0.38679 0.39877 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.74643 0.80350 RFO step: Lambda=-1.14543860D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.06797261 RMS(Int)= 0.00090332 Iteration 2 RMS(Cart)= 0.00089818 RMS(Int)= 0.00001152 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00001145 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001145 ClnCor: largest displacement from symmetrization is 9.68D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02747 0.00000 -0.03093 -0.03093 2.66098 R2 2.69191 -0.02567 0.00000 -0.02879 -0.02881 2.66310 R3 2.05980 -0.00420 0.00000 -0.00542 -0.00542 2.05438 R4 2.69191 -0.02863 0.00000 -0.03225 -0.03223 2.65968 R5 2.05980 -0.00418 0.00000 -0.00540 -0.00540 2.05440 R6 2.69191 -0.03079 0.00000 -0.03457 -0.03455 2.65736 R7 2.87238 -0.04754 0.00000 -0.06793 -0.06793 2.80446 R8 2.69191 -0.02612 0.00000 -0.02921 -0.02921 2.66270 R9 2.05980 -0.00437 0.00000 -0.00564 -0.00564 2.05416 R10 2.69191 -0.02272 0.00000 -0.02538 -0.02540 2.66652 R11 2.91018 -0.03972 0.00000 -0.05938 -0.05938 2.85080 R12 2.05980 -0.00414 0.00000 -0.00535 -0.00535 2.05446 R13 2.83459 -0.08811 0.00000 -0.12013 -0.12013 2.71446 R14 2.40940 -0.09469 0.00000 -0.06573 -0.06573 2.34367 R15 1.98421 -0.05912 0.00000 -0.06883 -0.06883 1.91539 R16 2.37728 -0.06539 0.00000 -0.04257 -0.04257 2.33471 R17 2.79679 -0.13478 0.00000 -0.17501 -0.17501 2.62179 A1 2.09440 0.00138 0.00000 0.00275 0.00273 2.09712 A2 2.09440 -0.00120 0.00000 -0.00248 -0.00247 2.09193 A3 2.09440 -0.00018 0.00000 -0.00027 -0.00026 2.09413 A4 2.09440 -0.00653 0.00000 -0.01162 -0.01160 2.08280 A5 2.09440 0.00678 0.00000 0.01345 0.01344 2.10783 A6 2.09440 -0.00024 0.00000 -0.00183 -0.00184 2.09255 A7 2.09440 0.01277 0.00000 0.02111 0.02115 2.11555 A8 2.09440 -0.00704 0.00000 -0.01164 -0.01166 2.08274 A9 2.09440 -0.00573 0.00000 -0.00947 -0.00950 2.08490 A10 2.09440 -0.00993 0.00000 -0.01718 -0.01716 2.07724 A11 2.09440 0.00465 0.00000 0.00791 0.00790 2.10229 A12 2.09440 0.00528 0.00000 0.00927 0.00926 2.10366 A13 2.09440 0.00403 0.00000 0.00734 0.00732 2.10172 A14 2.09440 0.00363 0.00000 0.00558 0.00559 2.09998 A15 2.09440 -0.00766 0.00000 -0.01292 -0.01291 2.08149 A16 2.09440 -0.00172 0.00000 -0.00241 -0.00245 2.09195 A17 2.09440 0.00351 0.00000 0.00697 0.00699 2.10138 A18 2.09440 -0.00179 0.00000 -0.00456 -0.00454 2.08985 A19 2.09440 -0.03639 0.00000 -0.05966 -0.05966 2.03473 A20 2.09440 0.01928 0.00000 0.03161 0.03161 2.12600 A21 2.09440 0.01711 0.00000 0.02805 0.02805 2.12245 A22 2.09440 -0.04894 0.00000 -0.10654 -0.10654 1.98786 A23 2.09440 -0.00059 0.00000 -0.00097 -0.00097 2.09343 A24 2.09440 -0.01813 0.00000 -0.02972 -0.02972 2.06467 A25 2.09440 0.01872 0.00000 0.03069 0.03069 2.12508 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.134777 0.000450 NO RMS Force 0.027292 0.000300 NO Maximum Displacement 0.342342 0.001800 NO RMS Displacement 0.067776 0.001200 NO Predicted change in Energy=-5.315325D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034290 0.000000 0.015923 2 6 0 0.029922 0.000000 1.424048 3 6 0 1.254737 0.000000 2.117390 4 6 0 2.481359 0.000000 1.429755 5 6 0 2.475020 0.000000 0.020727 6 6 0 1.255002 0.000000 -0.688249 7 1 0 1.263006 0.000000 -1.775390 8 6 0 3.773813 0.000000 -0.746704 9 8 0 4.980682 0.000000 0.032272 10 1 0 5.828190 0.000000 -0.523670 11 8 0 3.800500 0.000000 -1.986635 12 1 0 3.420142 0.000000 1.977740 13 7 0 1.250043 0.000000 3.601437 14 8 0 2.318634 0.000000 4.221524 15 8 0 0.026367 0.000000 4.255250 16 1 0 -0.905900 0.000000 1.977322 17 1 0 -0.906848 0.000000 -0.528241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408131 0.000000 3 C 2.430156 1.407444 0.000000 4 C 2.826140 2.451444 1.406216 0.000000 5 C 2.440736 2.819187 2.425920 1.409042 0.000000 6 C 1.409254 2.441847 2.805639 2.447425 1.411060 7 H 2.172221 3.428833 3.892789 3.428898 2.166798 8 C 3.816495 4.327688 3.814286 2.531286 1.508579 9 O 4.946419 5.142671 4.269705 2.863490 2.505688 10 H 5.818973 6.116660 5.281257 3.875197 3.397075 11 O 4.265510 5.084291 4.829486 3.662220 2.405493 12 H 3.913147 3.435137 2.169903 1.087015 2.173282 13 N 3.786023 2.495941 1.484054 2.496466 3.784449 14 O 4.785949 3.614426 2.357807 2.796508 4.203708 15 O 4.239334 2.831204 2.465631 3.743048 4.891532 16 H 2.175095 1.087140 2.165173 3.431231 3.906262 17 H 1.087131 2.165403 3.416404 3.913271 3.426134 6 7 8 9 10 6 C 0.000000 7 H 1.087171 0.000000 8 C 2.519489 2.713365 0.000000 9 O 3.794712 4.133855 1.436432 0.000000 10 H 4.576149 4.733679 2.066449 1.013579 0.000000 11 O 2.857511 2.546272 1.240218 2.338549 2.500359 12 H 3.434432 4.328882 2.747304 2.494019 3.472140 13 N 4.289689 5.376843 5.027499 5.163004 6.162463 14 O 5.023662 6.089116 5.176953 4.963500 5.902022 15 O 5.093890 6.156126 6.250031 6.509898 7.516597 16 H 3.431437 4.334397 5.414797 6.199602 7.183518 17 H 2.167763 2.502727 4.685756 5.914150 6.735040 11 12 13 14 15 11 O 0.000000 12 H 3.982580 0.000000 13 N 6.142588 2.710299 0.000000 14 O 6.382568 2.499577 1.235473 0.000000 15 O 7.294190 4.087145 1.387391 2.292515 0.000000 16 H 6.153304 4.326041 2.699230 3.928621 2.461316 17 H 4.928086 5.000278 4.659015 5.741429 4.873671 16 17 16 H 0.000000 17 H 2.505563 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 -0.021893 2.298414 0.000000 2 6 0 -1.237866 1.588314 0.000000 3 6 0 -1.214570 0.181063 0.000000 4 6 0 0.000000 -0.527641 0.000000 5 6 0 1.211324 0.192146 0.000000 6 6 0 1.203936 1.603187 0.000000 7 1 0 2.145075 2.147428 0.000000 8 6 0 2.531264 -0.538313 0.000000 9 8 0 2.471648 -1.973507 0.000000 10 1 0 3.380508 -2.422192 0.000000 11 8 0 3.613575 0.067281 0.000000 12 1 0 0.003581 -1.614650 0.000000 13 7 0 -2.496152 -0.567246 0.000000 14 8 0 -2.488912 -1.802698 0.000000 15 8 0 -3.680075 0.156066 0.000000 16 1 0 -2.189197 2.114473 0.000000 17 1 0 -0.029961 3.385515 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8044883 0.5749885 0.4360454 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 642.1209946030 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= 190 RedAO= T EigKep= 6.67D-04 NBF= 142 48 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 142 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/273117/Gau-17953.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.867506 0.000000 0.000000 0.497426 Ang= 59.66 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in symmetry-blocked form, NReq=252210270. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 5 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -625.287424450 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0106 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 0.013524965 0.000000000 0.006637743 2 6 0.002134398 0.000000000 -0.004348199 3 6 -0.003498165 0.000000000 0.001187151 4 6 -0.005513359 0.000000000 0.001948139 5 6 0.013277336 0.000000000 0.011248956 6 6 -0.004254684 0.000000000 0.007830817 7 1 0.002017879 0.000000000 0.002044781 8 6 0.036937485 0.000000000 -0.038518303 9 8 -0.023977431 0.000000000 -0.019739622 10 1 -0.038101346 0.000000000 0.006185268 11 8 0.001371051 0.000000000 0.047871024 12 1 -0.002831315 0.000000000 -0.001047757 13 7 -0.068756930 0.000000000 0.057492735 14 8 -0.022734810 0.000000000 -0.019826933 15 8 0.095432681 0.000000000 -0.060793455 16 1 0.003647334 0.000000000 0.000687083 17 1 0.001324912 0.000000000 0.001140573 ------------------------------------------------------------------- Cartesian Forces: Max 0.095432681 RMS 0.024276583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112823398 RMS 0.017988198 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= -5.76D-02 DEPred=-5.32D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00281 0.00369 Eigenvalues --- 0.01281 0.01321 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15934 Eigenvalues --- 0.16000 0.16000 0.16000 0.16159 0.19922 Eigenvalues --- 0.22008 0.23506 0.23694 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25148 0.25732 0.28997 Eigenvalues --- 0.31238 0.33772 0.34812 0.34813 0.34813 Eigenvalues --- 0.34858 0.38462 0.38606 0.40093 0.41788 Eigenvalues --- 0.41790 0.41790 0.45171 0.76246 0.83380 RFO step: Lambda=-1.58578441D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.26312. Iteration 1 RMS(Cart)= 0.06712000 RMS(Int)= 0.02550498 Iteration 2 RMS(Cart)= 0.02165275 RMS(Int)= 0.00253763 Iteration 3 RMS(Cart)= 0.00241267 RMS(Int)= 0.00001495 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00001495 ClnCor: largest displacement from symmetrization is 5.69D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66098 -0.01341 -0.03907 0.01334 -0.02573 2.63526 R2 2.66310 -0.01283 -0.03639 0.01081 -0.02560 2.63750 R3 2.05438 -0.00172 -0.00685 0.00488 -0.00197 2.05241 R4 2.65968 -0.01271 -0.04071 0.02064 -0.02004 2.63964 R5 2.05440 -0.00279 -0.00683 -0.00178 -0.00861 2.04579 R6 2.65736 -0.01426 -0.04364 0.01912 -0.02450 2.63286 R7 2.80446 -0.02314 -0.08580 0.04133 -0.04447 2.75998 R8 2.66270 -0.01126 -0.03690 0.02044 -0.01646 2.64624 R9 2.05416 -0.00297 -0.00713 -0.00224 -0.00936 2.04480 R10 2.66652 -0.01018 -0.03208 0.01564 -0.01647 2.65005 R11 2.85080 -0.01833 -0.07500 0.04593 -0.02907 2.82173 R12 2.05446 -0.00203 -0.00675 0.00274 -0.00402 2.05044 R13 2.71446 -0.05952 -0.15173 -0.04146 -0.19320 2.52126 R14 2.34367 -0.04783 -0.08302 0.01057 -0.07245 2.27122 R15 1.91539 -0.03525 -0.08693 -0.00326 -0.09020 1.82519 R16 2.33471 -0.02961 -0.05377 0.01546 -0.03831 2.29639 R17 2.62179 -0.11282 -0.22105 -0.19992 -0.42098 2.20081 A1 2.09712 0.00071 0.00345 -0.00310 0.00032 2.09744 A2 2.09193 -0.00069 -0.00311 0.00163 -0.00147 2.09046 A3 2.09413 -0.00002 -0.00033 0.00147 0.00115 2.09529 A4 2.08280 -0.00330 -0.01465 0.00781 -0.00681 2.07599 A5 2.10783 0.00417 0.01698 -0.00218 0.01478 2.12262 A6 2.09255 -0.00087 -0.00233 -0.00563 -0.00797 2.08458 A7 2.11555 0.00607 0.02672 -0.01711 0.00966 2.12521 A8 2.08274 -0.00222 -0.01473 0.01894 0.00419 2.08693 A9 2.08490 -0.00385 -0.01199 -0.00183 -0.01385 2.07105 A10 2.07724 -0.00429 -0.02167 0.01914 -0.00251 2.07473 A11 2.10229 0.00161 0.00997 -0.01367 -0.00371 2.09858 A12 2.10366 0.00268 0.01170 -0.00547 0.00622 2.10987 A13 2.10172 0.00052 0.00925 -0.01829 -0.00908 2.09264 A14 2.09998 0.00419 0.00706 0.01671 0.02379 2.12377 A15 2.08149 -0.00471 -0.01631 0.00158 -0.01471 2.06677 A16 2.09195 0.00029 -0.00309 0.01157 0.00842 2.10036 A17 2.10138 0.00194 0.00883 -0.00212 0.00673 2.10812 A18 2.08985 -0.00223 -0.00574 -0.00944 -0.01515 2.07471 A19 2.03473 -0.02209 -0.07536 0.00701 -0.06835 1.96639 A20 2.12600 0.01385 0.03992 0.01446 0.05439 2.18039 A21 2.12245 0.00823 0.03543 -0.02147 0.01396 2.13641 A22 1.98786 -0.03013 -0.13457 0.03957 -0.09500 1.89286 A23 2.09343 -0.00138 -0.00122 -0.00855 -0.00977 2.08366 A24 2.06467 -0.01064 -0.03755 0.00659 -0.03096 2.03371 A25 2.12508 0.01202 0.03876 0.00197 0.04073 2.16582 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.112823 0.000450 NO RMS Force 0.017988 0.000300 NO Maximum Displacement 0.376799 0.001800 NO RMS Displacement 0.080209 0.001200 NO Predicted change in Energy=-5.087612D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060564 0.000000 0.024323 2 6 0 0.041096 0.000000 1.418704 3 6 0 1.253885 0.000000 2.111738 4 6 0 2.478422 0.000000 1.447170 5 6 0 2.487809 0.000000 0.046871 6 6 0 1.276823 0.000000 -0.660298 7 1 0 1.303550 0.000000 -1.745014 8 6 0 3.763695 0.000000 -0.728857 9 8 0 4.842601 0.000000 0.056025 10 1 0 5.628797 0.000000 -0.505008 11 8 0 3.839744 0.000000 -1.928328 12 1 0 3.403283 0.000000 2.008853 13 7 0 1.249473 0.000000 3.572251 14 8 0 2.306523 0.000000 4.171711 15 8 0 0.205858 0.000000 4.089171 16 1 0 -0.888638 0.000000 1.973310 17 1 0 -0.874528 0.000000 -0.528122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394517 0.000000 3 C 2.404436 1.396836 0.000000 4 C 2.805447 2.437493 1.393249 0.000000 5 C 2.427349 2.805054 2.405461 1.400330 0.000000 6 C 1.395705 2.418526 2.772130 2.425955 1.402346 7 H 2.162306 3.406303 3.857072 3.401524 2.147865 8 C 3.778949 4.297645 3.790531 2.527255 1.493197 9 O 4.782142 4.991126 4.135800 2.743105 2.354810 10 H 5.593336 5.909574 5.097766 3.706192 3.189103 11 O 4.253827 5.062840 4.796749 3.639668 2.393562 12 H 3.887432 3.413587 2.151860 1.082060 2.165055 13 N 3.741831 2.469401 1.460520 2.454850 3.736547 14 O 4.716477 3.565278 2.313339 2.729959 4.128822 15 O 4.067444 2.675545 2.237990 3.484927 4.641927 16 H 2.167841 1.082586 2.146989 3.407920 3.887359 17 H 1.086091 2.151395 3.391018 3.891536 3.411147 6 7 8 9 10 6 C 0.000000 7 H 1.085046 0.000000 8 C 2.487816 2.661746 0.000000 9 O 3.637016 3.970973 1.334196 0.000000 10 H 4.354743 4.499487 1.878487 0.965848 0.000000 11 O 2.859452 2.542810 1.201880 2.223371 2.286165 12 H 3.412652 4.301209 2.761331 2.425937 3.357441 13 N 4.232637 5.317540 4.982052 5.027367 5.983521 14 O 4.940505 6.001133 5.112623 4.834312 5.736655 15 O 4.868718 5.936552 5.989290 6.145376 7.107373 16 H 3.409562 4.316437 5.380140 6.043433 6.972734 17 H 2.155408 2.494965 4.642564 5.746894 6.503366 11 12 13 14 15 11 O 0.000000 12 H 3.961299 0.000000 13 N 6.079957 2.661412 0.000000 14 O 6.289774 2.425045 1.215198 0.000000 15 O 7.029611 3.814610 1.164619 2.102285 0.000000 16 H 6.130284 4.292068 2.669855 3.878404 2.382181 17 H 4.917818 4.973521 4.617839 5.675167 4.742007 16 17 16 H 0.000000 17 H 2.501472 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 -0.146296 2.270653 0.000000 2 6 0 -1.320257 1.517997 0.000000 3 6 0 -1.229640 0.124103 0.000000 4 6 0 0.000000 -0.530976 0.000000 5 6 0 1.173339 0.233354 0.000000 6 6 0 1.095508 1.633538 0.000000 7 1 0 2.015142 2.209383 0.000000 8 6 0 2.524026 -0.403265 0.000000 9 8 0 2.464195 -1.736118 0.000000 10 1 0 3.365751 -2.082614 0.000000 11 8 0 3.566589 0.194712 0.000000 12 1 0 0.041422 -1.612244 0.000000 13 7 0 -2.450468 -0.677581 0.000000 14 8 0 -2.367668 -1.889955 0.000000 15 8 0 -3.457171 -0.092016 0.000000 16 1 0 -2.295602 1.987779 0.000000 17 1 0 -0.201067 3.355362 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8938324 0.6063041 0.4592703 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 661.3050964766 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= 190 RedAO= T EigKep= 6.12D-04 NBF= 142 48 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 142 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/273117/Gau-17953.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999661 0.000000 0.000000 -0.026047 Ang= -2.99 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in symmetry-blocked form, NReq=252210270. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -625.312872049 A.U. after 14 cycles NFock= 14 Conv=0.88D-08 -V/T= 2.0083 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 0.001662558 0.000000000 0.000031621 2 6 0.000986647 0.000000000 0.001567582 3 6 0.009897400 0.000000000 -0.017228105 4 6 -0.000767059 0.000000000 -0.001686379 5 6 -0.001809930 0.000000000 0.001479657 6 6 -0.000455954 0.000000000 0.000663064 7 1 0.000746875 0.000000000 -0.000013589 8 6 -0.009179306 0.000000000 0.008994011 9 8 0.006577954 0.000000000 0.020497563 10 1 0.004806300 0.000000000 -0.007079243 11 8 -0.002308578 0.000000000 -0.022502846 12 1 -0.000565840 0.000000000 0.000921061 13 7 0.061503500 0.000000000 -0.042395245 14 8 0.033147654 0.000000000 0.005896025 15 8 -0.104128300 0.000000000 0.050317685 16 1 -0.000447328 0.000000000 0.000173901 17 1 0.000333405 0.000000000 0.000363235 ------------------------------------------------------------------- Cartesian Forces: Max 0.104128300 RMS 0.020634229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115641531 RMS 0.014478611 Search for a local minimum. Step number 3 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.54D-02 DEPred=-5.09D-02 R= 5.00D-01 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 8.4853D-01 1.5201D+00 Trust test= 5.00D-01 RLast= 5.07D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00279 0.00369 Eigenvalues --- 0.01279 0.01323 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15987 Eigenvalues --- 0.16000 0.16000 0.16001 0.16446 0.22005 Eigenvalues --- 0.23439 0.23648 0.24336 0.25000 0.25000 Eigenvalues --- 0.25000 0.25059 0.25412 0.28993 0.30780 Eigenvalues --- 0.33303 0.34807 0.34813 0.34813 0.34847 Eigenvalues --- 0.38411 0.38564 0.40009 0.41784 0.41789 Eigenvalues --- 0.41790 0.44595 0.52801 0.76064 0.86909 RFO step: Lambda=-7.37925211D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.27711. Iteration 1 RMS(Cart)= 0.02812949 RMS(Int)= 0.00051734 Iteration 2 RMS(Cart)= 0.00054274 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000098 ClnCor: largest displacement from symmetrization is 6.63D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63526 -0.00077 0.00713 -0.01219 -0.00506 2.63019 R2 2.63750 -0.00144 0.00710 -0.01329 -0.00620 2.63130 R3 2.05241 -0.00047 0.00054 -0.00197 -0.00142 2.05099 R4 2.63964 -0.00221 0.00555 -0.01218 -0.00662 2.63301 R5 2.04579 0.00047 0.00238 -0.00308 -0.00070 2.04509 R6 2.63286 -0.00176 0.00679 -0.01329 -0.00649 2.62637 R7 2.75998 0.01385 0.01232 0.00783 0.02015 2.78013 R8 2.64624 -0.00165 0.00456 -0.00971 -0.00515 2.64109 R9 2.04480 -0.00001 0.00259 -0.00441 -0.00181 2.04299 R10 2.65005 -0.00162 0.00456 -0.00972 -0.00515 2.64490 R11 2.82173 -0.00004 0.00806 -0.01758 -0.00953 2.81221 R12 2.05044 0.00003 0.00111 -0.00188 -0.00077 2.04967 R13 2.52126 0.01710 0.05354 -0.05763 -0.00410 2.51717 R14 2.27122 0.02231 0.02008 -0.00060 0.01948 2.29071 R15 1.82519 0.00803 0.02500 -0.02492 0.00007 1.82526 R16 2.29639 0.03174 0.01062 0.01748 0.02809 2.32449 R17 2.20081 0.11564 0.11666 0.03964 0.15630 2.35711 A1 2.09744 0.00014 -0.00009 0.00097 0.00088 2.09832 A2 2.09046 -0.00022 0.00041 -0.00222 -0.00181 2.08865 A3 2.09529 0.00008 -0.00032 0.00125 0.00093 2.09622 A4 2.07599 -0.00081 0.00189 -0.00738 -0.00550 2.07049 A5 2.12262 0.00033 -0.00410 0.01249 0.00839 2.13101 A6 2.08458 0.00049 0.00221 -0.00511 -0.00290 2.08168 A7 2.12521 0.00112 -0.00268 0.01011 0.00744 2.13265 A8 2.08693 -0.00193 -0.00116 -0.00412 -0.00528 2.08165 A9 2.07105 0.00080 0.00384 -0.00600 -0.00216 2.06888 A10 2.07473 -0.00061 0.00070 -0.00463 -0.00394 2.07079 A11 2.09858 -0.00080 0.00103 -0.00599 -0.00496 2.09362 A12 2.10987 0.00141 -0.00172 0.01062 0.00890 2.11877 A13 2.09264 0.00026 0.00252 -0.00343 -0.00092 2.09172 A14 2.12377 0.00178 -0.00659 0.01806 0.01147 2.13525 A15 2.06677 -0.00204 0.00408 -0.01463 -0.01055 2.05622 A16 2.10036 -0.00010 -0.00233 0.00437 0.00204 2.10240 A17 2.10812 0.00081 -0.00187 0.00963 0.00777 2.11589 A18 2.07471 -0.00071 0.00420 -0.01400 -0.00980 2.06490 A19 1.96639 -0.00054 0.01894 -0.04237 -0.02343 1.94296 A20 2.18039 -0.00397 -0.01507 0.02027 0.00520 2.18559 A21 2.13641 0.00450 -0.00387 0.02210 0.01823 2.15464 A22 1.89286 -0.00543 0.02632 -0.10689 -0.08057 1.81229 A23 2.08366 -0.01636 0.00271 -0.05120 -0.04849 2.03517 A24 2.03371 0.00694 0.00858 0.00077 0.00934 2.04306 A25 2.16582 0.00942 -0.01129 0.05043 0.03914 2.20496 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.115642 0.000450 NO RMS Force 0.014479 0.000300 NO Maximum Displacement 0.141097 0.001800 NO RMS Displacement 0.028265 0.001200 NO Predicted change in Energy=-1.282571D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075181 0.000000 0.022848 2 6 0 0.048449 0.000000 1.414429 3 6 0 1.258366 0.000000 2.105421 4 6 0 2.484619 0.000000 1.451292 5 6 0 2.498536 0.000000 0.053757 6 6 0 1.291556 0.000000 -0.654856 7 1 0 1.331433 0.000000 -1.738762 8 6 0 3.763719 0.000000 -0.729774 9 8 0 4.828827 0.000000 0.070127 10 1 0 5.576733 0.000000 -0.541080 11 8 0 3.836773 0.000000 -1.939760 12 1 0 3.401772 0.000000 2.023665 13 7 0 1.246524 0.000000 3.576556 14 8 0 2.341857 0.000000 4.136291 15 8 0 0.131193 0.000000 4.135004 16 1 0 -0.879218 0.000000 1.971768 17 1 0 -0.857360 0.000000 -0.532423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391838 0.000000 3 C 2.395212 1.393331 0.000000 4 C 2.801044 2.436450 1.389813 0.000000 5 C 2.423552 2.802562 2.397362 1.397604 0.000000 6 C 1.392426 2.413971 2.760476 2.420591 1.399619 7 H 2.163663 3.404212 3.844877 3.392091 2.138984 8 C 3.764539 4.289620 3.783533 2.528467 1.488156 9 O 4.753881 4.965800 4.109819 2.720832 2.330349 10 H 5.530378 5.863952 5.064805 3.678411 3.135144 11 O 4.242806 5.059840 4.797048 3.650692 2.401039 12 H 3.881943 3.408218 2.144964 1.081101 2.167111 13 N 3.741776 2.471877 1.471183 2.459599 3.738669 14 O 4.696620 3.559250 2.301822 2.688792 4.085539 15 O 4.112538 2.721834 2.321579 3.569444 4.718145 16 H 2.170061 1.082216 2.141759 3.403865 3.884326 17 H 1.085337 2.147258 3.381496 3.886380 3.406705 6 7 8 9 10 6 C 0.000000 7 H 1.084639 0.000000 8 C 2.473297 2.633263 0.000000 9 O 3.610801 3.937492 1.332028 0.000000 10 H 4.286687 4.411011 1.822807 0.965886 0.000000 11 O 2.851159 2.513390 1.212189 2.241387 2.232435 12 H 3.409910 4.294434 2.777126 2.419255 3.362792 13 N 4.231651 5.315996 4.988060 5.012778 5.975419 14 O 4.904918 5.961309 5.069545 4.766415 5.687022 15 O 4.928408 5.995140 6.071352 6.212165 7.177720 16 H 3.407552 4.319144 5.371703 6.016479 6.927749 17 H 2.152401 2.499213 4.625290 5.718023 6.434098 11 12 13 14 15 11 O 0.000000 12 H 3.987225 0.000000 13 N 6.094188 2.656420 0.000000 14 O 6.257249 2.363601 1.230065 0.000000 15 O 7.115763 3.892871 1.247328 2.210665 0.000000 16 H 6.127040 4.281305 2.663480 3.880784 2.387577 17 H 4.900559 4.967272 4.616279 5.659671 4.770965 16 17 16 H 0.000000 17 H 2.504286 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 -0.126326 2.259475 0.000000 2 6 0 -1.304786 1.518906 0.000000 3 6 0 -1.219346 0.128197 0.000000 4 6 0 0.000000 -0.538719 0.000000 5 6 0 1.176414 0.215833 0.000000 6 6 0 1.107321 1.613745 0.000000 7 1 0 2.035673 2.174640 0.000000 8 6 0 2.525324 -0.412697 0.000000 9 8 0 2.440291 -1.742008 0.000000 10 1 0 3.361490 -2.032405 0.000000 11 8 0 3.577309 0.189574 0.000000 12 1 0 0.024137 -1.619551 0.000000 13 7 0 -2.456176 -0.668440 0.000000 14 8 0 -2.323783 -1.891359 0.000000 15 8 0 -3.534690 -0.041834 0.000000 16 1 0 -2.279487 1.989173 0.000000 17 1 0 -0.173203 3.343799 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9034399 0.6030415 0.4579540 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 658.5237841815 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= 190 RedAO= T EigKep= 6.04D-04 NBF= 142 48 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 142 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/273117/Gau-17953.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002281 Ang= 0.26 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in symmetry-blocked form, NReq=252210270. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -625.319693169 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0088 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 -0.001833950 0.000000000 -0.001363028 2 6 -0.000467440 0.000000000 0.001479115 3 6 -0.000735916 0.000000000 -0.000953112 4 6 0.002103000 0.000000000 -0.000587989 5 6 -0.005349954 0.000000000 -0.002151555 6 6 -0.000634252 0.000000000 -0.001174488 7 1 -0.000254205 0.000000000 -0.000352316 8 6 -0.016990034 0.000000000 0.001939742 9 8 0.011073454 0.000000000 0.006868737 10 1 0.012274165 0.000000000 -0.002383542 11 8 0.000382966 0.000000000 -0.003634164 12 1 0.000181346 0.000000000 0.000198807 13 7 -0.013654004 0.000000000 0.001486163 14 8 -0.007040728 0.000000000 0.005692344 15 8 0.021774965 0.000000000 -0.004985565 16 1 -0.000686980 0.000000000 0.000042571 17 1 -0.000142435 0.000000000 -0.000121720 ------------------------------------------------------------------- Cartesian Forces: Max 0.021774965 RMS 0.005334284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021704934 RMS 0.004572433 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= -6.82D-03 DEPred=-1.28D-02 R= 5.32D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 1.4270D+00 5.8801D-01 Trust test= 5.32D-01 RLast= 1.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00280 0.00369 Eigenvalues --- 0.01280 0.01326 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15696 Eigenvalues --- 0.16000 0.16000 0.16001 0.16350 0.22003 Eigenvalues --- 0.23264 0.23622 0.24385 0.25000 0.25000 Eigenvalues --- 0.25053 0.25134 0.25793 0.28921 0.30951 Eigenvalues --- 0.34794 0.34803 0.34813 0.34815 0.35840 Eigenvalues --- 0.38397 0.38547 0.40951 0.41763 0.41789 Eigenvalues --- 0.41796 0.45061 0.74970 0.77641 0.93482 RFO step: Lambda=-2.48553568D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.25315. Iteration 1 RMS(Cart)= 0.02246000 RMS(Int)= 0.00028132 Iteration 2 RMS(Cart)= 0.00025466 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000057 ClnCor: largest displacement from symmetrization is 1.11D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63019 0.00167 0.00128 0.00144 0.00272 2.63291 R2 2.63130 0.00127 0.00157 0.00107 0.00264 2.63394 R3 2.05099 0.00018 0.00036 -0.00023 0.00013 2.05112 R4 2.63301 0.00163 0.00168 0.00026 0.00194 2.63495 R5 2.04509 0.00061 0.00018 0.00152 0.00170 2.04679 R6 2.62637 0.00178 0.00164 0.00078 0.00243 2.62879 R7 2.78013 0.00219 -0.00510 0.00319 -0.00191 2.77822 R8 2.64109 0.00069 0.00130 -0.00099 0.00032 2.64141 R9 2.04299 0.00026 0.00046 0.00095 0.00140 2.04439 R10 2.64490 0.00260 0.00130 0.00213 0.00344 2.64834 R11 2.81221 0.00426 0.00241 0.00446 0.00687 2.81908 R12 2.04967 0.00034 0.00019 0.00039 0.00059 2.05026 R13 2.51717 0.02136 0.00104 0.05112 0.05216 2.56932 R14 2.29071 0.00365 -0.00493 0.00564 0.00071 2.29141 R15 1.82526 0.01101 -0.00002 0.01961 0.01959 1.84485 R16 2.32449 -0.00368 -0.00711 0.00019 -0.00693 2.31756 R17 2.35711 -0.02170 -0.03957 0.01644 -0.02313 2.33398 A1 2.09832 -0.00058 -0.00022 -0.00101 -0.00123 2.09709 A2 2.08865 0.00032 0.00046 0.00076 0.00122 2.08986 A3 2.09622 0.00026 -0.00024 0.00025 0.00001 2.09623 A4 2.07049 0.00036 0.00139 0.00034 0.00173 2.07222 A5 2.13101 -0.00050 -0.00212 -0.00281 -0.00493 2.12607 A6 2.08168 0.00014 0.00073 0.00247 0.00320 2.08489 A7 2.13265 0.00024 -0.00188 0.00218 0.00029 2.13294 A8 2.08165 -0.00196 0.00134 -0.00709 -0.00576 2.07589 A9 2.06888 0.00171 0.00055 0.00492 0.00547 2.07435 A10 2.07079 -0.00053 0.00100 -0.00363 -0.00263 2.06816 A11 2.09362 0.00019 0.00126 0.00277 0.00403 2.09765 A12 2.11877 0.00034 -0.00225 0.00086 -0.00140 2.11738 A13 2.09172 0.00043 0.00023 0.00369 0.00393 2.09564 A14 2.13525 -0.00097 -0.00290 -0.00519 -0.00809 2.12715 A15 2.05622 0.00054 0.00267 0.00150 0.00417 2.06039 A16 2.10240 0.00009 -0.00052 -0.00157 -0.00208 2.10031 A17 2.11589 -0.00032 -0.00197 -0.00199 -0.00395 2.11193 A18 2.06490 0.00023 0.00248 0.00356 0.00604 2.07094 A19 1.94296 0.01019 0.00593 0.02568 0.03161 1.97457 A20 2.18559 -0.00491 -0.00132 -0.01607 -0.01739 2.16820 A21 2.15464 -0.00528 -0.00461 -0.00961 -0.01422 2.14041 A22 1.81229 0.01080 0.02040 0.04412 0.06451 1.87681 A23 2.03517 0.00866 0.01227 0.01917 0.03144 2.06661 A24 2.04306 0.00191 -0.00237 0.00596 0.00359 2.04665 A25 2.20496 -0.01057 -0.00991 -0.02513 -0.03504 2.16992 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.021705 0.000450 NO RMS Force 0.004572 0.000300 NO Maximum Displacement 0.135747 0.001800 NO RMS Displacement 0.022456 0.001200 NO Predicted change in Energy=-1.681004D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065517 0.000000 0.024450 2 6 0 0.045114 0.000000 1.417577 3 6 0 1.257876 0.000000 2.105644 4 6 0 2.483593 0.000000 1.447792 5 6 0 2.490278 0.000000 0.050035 6 6 0 1.280843 0.000000 -0.657989 7 1 0 1.312829 0.000000 -1.742467 8 6 0 3.760839 0.000000 -0.731705 9 8 0 4.870995 0.000000 0.053242 10 1 0 5.648567 0.000000 -0.537058 11 8 0 3.816393 0.000000 -1.942994 12 1 0 3.405120 0.000000 2.014515 13 7 0 1.241742 0.000000 3.575728 14 8 0 2.313991 0.000000 4.170992 15 8 0 0.137726 0.000000 4.129435 16 1 0 -0.883531 0.000000 1.975034 17 1 0 -0.868934 0.000000 -0.527732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393276 0.000000 3 C 2.398559 1.394355 0.000000 4 C 2.805886 2.438666 1.391098 0.000000 5 C 2.424896 2.801606 2.396735 1.397772 0.000000 6 C 1.393822 2.415574 2.763728 2.425061 1.401439 7 H 2.162818 3.404846 3.848504 3.398300 2.144634 8 C 3.771892 4.292554 3.783566 2.526175 1.491791 9 O 4.805564 5.015030 4.155356 2.764860 2.380719 10 H 5.611215 5.934583 5.124650 3.735864 3.212392 11 O 4.235553 5.051334 4.789309 3.643320 2.393898 12 H 3.887584 3.412620 2.149177 1.081844 2.167052 13 N 3.741000 2.467699 1.470173 2.463800 3.740234 14 O 4.716932 3.567786 2.319707 2.728476 4.124725 15 O 4.105620 2.713439 2.313108 3.562907 4.709141 16 H 2.169210 1.083116 2.145386 3.408153 3.884354 17 H 1.085405 2.149351 3.384965 3.891289 3.408537 6 7 8 9 10 6 C 0.000000 7 H 1.084950 0.000000 8 C 2.481091 2.648470 0.000000 9 O 3.659923 3.985614 1.359628 0.000000 10 H 4.369398 4.500182 1.897737 0.976254 0.000000 11 O 2.842579 2.511582 1.212563 2.257685 2.309441 12 H 3.413917 4.300302 2.769162 2.448547 3.397584 13 N 4.233898 5.318671 4.989972 5.057606 6.027861 14 O 4.938263 5.997610 5.111731 4.847074 5.769326 15 O 4.922006 5.988331 6.062807 6.246534 7.221186 16 H 3.408419 4.317848 5.375556 6.066947 6.998493 17 H 2.153719 2.497133 4.634264 5.769256 6.517507 11 12 13 14 15 11 O 0.000000 12 H 3.978822 0.000000 13 N 6.089756 2.667881 0.000000 14 O 6.295874 2.416806 1.226400 0.000000 15 O 7.099788 3.892140 1.235089 2.176662 0.000000 16 H 6.118842 4.288832 2.660640 3.878966 2.384200 17 H 4.894411 4.972983 4.614471 5.675299 4.764721 16 17 16 H 0.000000 17 H 2.502809 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 -0.115022 2.265692 0.000000 2 6 0 -1.296684 1.527523 0.000000 3 6 0 -1.217321 0.135428 0.000000 4 6 0 0.000000 -0.537835 0.000000 5 6 0 1.178114 0.214371 0.000000 6 6 0 1.117324 1.614491 0.000000 7 1 0 2.045919 2.175587 0.000000 8 6 0 2.523847 -0.429404 0.000000 9 8 0 2.466175 -1.787808 0.000000 10 1 0 3.383763 -2.121133 0.000000 11 8 0 3.571775 0.180642 0.000000 12 1 0 0.023425 -1.619425 0.000000 13 7 0 -2.461333 -0.648053 0.000000 14 8 0 -2.380172 -1.871764 0.000000 15 8 0 -3.525161 -0.020586 0.000000 16 1 0 -2.268582 2.005597 0.000000 17 1 0 -0.157674 3.350259 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8858635 0.5996348 0.4549709 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 656.9362061225 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= 190 RedAO= T EigKep= 6.12D-04 NBF= 142 48 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 142 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/273117/Gau-17953.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 0.003526 Ang= 0.40 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in symmetry-blocked form, NReq=252210270. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -625.321086409 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0090 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 0.000293012 0.000000000 -0.000403656 2 6 -0.000702062 0.000000000 0.000674270 3 6 0.001253258 0.000000000 -0.001774356 4 6 0.000406340 0.000000000 0.000409755 5 6 0.001768097 0.000000000 0.000684517 6 6 -0.000406345 0.000000000 -0.000554851 7 1 0.000397304 0.000000000 0.000050025 8 6 0.004544701 0.000000000 0.000394033 9 8 -0.003411430 0.000000000 0.000788182 10 1 -0.003016389 0.000000000 -0.001075957 11 8 0.000002091 0.000000000 -0.000883653 12 1 -0.000040595 0.000000000 0.000341124 13 7 -0.008911901 0.000000000 0.004851034 14 8 0.004393091 0.000000000 -0.000885689 15 8 0.003271538 0.000000000 -0.002727463 16 1 0.000176520 0.000000000 0.000128016 17 1 -0.000017230 0.000000000 -0.000015331 ------------------------------------------------------------------- Cartesian Forces: Max 0.008911901 RMS 0.001960034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005420602 RMS 0.001289187 Search for a local minimum. Step number 5 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.39D-03 DEPred=-1.68D-03 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 1.4270D+00 3.2807D-01 Trust test= 8.29D-01 RLast= 1.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00280 0.00369 Eigenvalues --- 0.01281 0.01326 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15770 Eigenvalues --- 0.16000 0.16000 0.16000 0.16603 0.22001 Eigenvalues --- 0.23198 0.23494 0.24594 0.24946 0.25000 Eigenvalues --- 0.25023 0.25290 0.26773 0.28839 0.31424 Eigenvalues --- 0.34793 0.34811 0.34813 0.34832 0.37936 Eigenvalues --- 0.38400 0.38557 0.41734 0.41754 0.41786 Eigenvalues --- 0.42770 0.48661 0.73196 0.77108 0.93531 RFO step: Lambda=-1.51124582D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.20421. Iteration 1 RMS(Cart)= 0.00654162 RMS(Int)= 0.00004510 Iteration 2 RMS(Cart)= 0.00004210 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 2.98D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63291 0.00072 -0.00056 0.00172 0.00117 2.63408 R2 2.63394 0.00020 -0.00054 0.00051 -0.00003 2.63391 R3 2.05112 0.00002 -0.00003 0.00004 0.00001 2.05113 R4 2.63495 0.00012 -0.00040 0.00044 0.00004 2.63499 R5 2.04679 -0.00008 -0.00035 0.00018 -0.00016 2.04663 R6 2.62879 -0.00006 -0.00050 0.00018 -0.00032 2.62847 R7 2.77822 0.00125 0.00039 0.00589 0.00628 2.78451 R8 2.64141 0.00030 -0.00006 0.00033 0.00027 2.64167 R9 2.04439 0.00014 -0.00029 0.00039 0.00011 2.04450 R10 2.64834 0.00016 -0.00070 0.00116 0.00046 2.64879 R11 2.81908 -0.00119 -0.00140 -0.00059 -0.00199 2.81709 R12 2.05026 -0.00004 -0.00012 0.00007 -0.00005 2.05021 R13 2.56932 -0.00542 -0.01065 0.00242 -0.00823 2.56110 R14 2.29141 0.00088 -0.00014 0.00232 0.00217 2.29358 R15 1.84485 -0.00175 -0.00400 0.00269 -0.00131 1.84354 R16 2.31756 0.00341 0.00141 0.00330 0.00471 2.32227 R17 2.33398 -0.00415 0.00472 -0.01129 -0.00656 2.32741 A1 2.09709 0.00006 0.00025 -0.00016 0.00009 2.09718 A2 2.08986 -0.00003 -0.00025 0.00007 -0.00018 2.08969 A3 2.09623 -0.00003 0.00000 0.00009 0.00009 2.09632 A4 2.07222 -0.00036 -0.00035 -0.00106 -0.00141 2.07081 A5 2.12607 0.00039 0.00101 0.00117 0.00218 2.12826 A6 2.08489 -0.00003 -0.00065 -0.00012 -0.00077 2.08412 A7 2.13294 0.00044 -0.00006 0.00203 0.00197 2.13491 A8 2.07589 0.00032 0.00118 -0.00121 -0.00003 2.07586 A9 2.07435 -0.00076 -0.00112 -0.00082 -0.00194 2.07241 A10 2.06816 -0.00024 0.00054 -0.00165 -0.00112 2.06704 A11 2.09765 -0.00020 -0.00082 -0.00112 -0.00194 2.09571 A12 2.11738 0.00043 0.00029 0.00277 0.00306 2.12044 A13 2.09564 0.00017 -0.00080 0.00096 0.00015 2.09580 A14 2.12715 0.00032 0.00165 0.00058 0.00223 2.12938 A15 2.06039 -0.00049 -0.00085 -0.00153 -0.00239 2.05801 A16 2.10031 -0.00008 0.00043 -0.00011 0.00031 2.10063 A17 2.11193 0.00044 0.00081 0.00192 0.00273 2.11466 A18 2.07094 -0.00037 -0.00123 -0.00181 -0.00304 2.06789 A19 1.97457 -0.00261 -0.00646 0.00015 -0.00630 1.96827 A20 2.16820 0.00126 0.00355 -0.00072 0.00283 2.17103 A21 2.14041 0.00135 0.00290 0.00057 0.00348 2.14389 A22 1.87681 -0.00495 -0.01317 -0.01159 -0.02476 1.85204 A23 2.06661 -0.00374 -0.00642 -0.00667 -0.01309 2.05352 A24 2.04665 0.00074 -0.00073 0.00477 0.00404 2.05069 A25 2.16992 0.00300 0.00715 0.00189 0.00905 2.17897 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005421 0.000450 NO RMS Force 0.001289 0.000300 NO Maximum Displacement 0.036084 0.001800 NO RMS Displacement 0.006557 0.001200 NO Predicted change in Energy=-1.660716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067493 0.000000 0.022369 2 6 0 0.044258 0.000000 1.416069 3 6 0 1.256615 0.000000 2.104893 4 6 0 2.483879 0.000000 1.450291 5 6 0 2.492617 0.000000 0.052404 6 6 0 1.284123 0.000000 -0.657705 7 1 0 1.321169 0.000000 -1.741994 8 6 0 3.761685 0.000000 -0.729752 9 8 0 4.863935 0.000000 0.058800 10 1 0 5.629472 0.000000 -0.545909 11 8 0 3.819795 0.000000 -1.942072 12 1 0 3.402880 0.000000 2.021209 13 7 0 1.239490 0.000000 3.578290 14 8 0 2.321258 0.000000 4.161351 15 8 0 0.140458 0.000000 4.134171 16 1 0 -0.884225 0.000000 1.973627 17 1 0 -0.865943 0.000000 -0.531541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393893 0.000000 3 C 2.398106 1.394377 0.000000 4 C 2.806756 2.439861 1.390928 0.000000 5 C 2.425310 2.802506 2.395915 1.397914 0.000000 6 C 1.393804 2.416154 2.762734 2.425502 1.401682 7 H 2.164413 3.406444 3.847429 3.397437 2.142932 8 C 3.769979 4.292296 3.782934 2.526930 1.490739 9 O 4.796580 5.007141 4.147199 2.756976 2.371327 10 H 5.590934 5.919794 5.113573 3.725529 3.193405 11 O 4.235422 5.052898 4.790388 3.645929 2.395691 12 H 3.888466 3.412702 2.147896 1.081901 2.169048 13 N 3.744082 2.470583 1.473497 2.465134 3.741951 14 O 4.712814 3.566693 2.315704 2.715933 4.112518 15 O 4.112449 2.719804 2.315983 3.562981 4.710995 16 H 2.170984 1.083029 2.144860 3.408519 3.885120 17 H 1.085413 2.149803 3.384677 3.892167 3.408947 6 7 8 9 10 6 C 0.000000 7 H 1.084922 0.000000 8 C 2.478609 2.642111 0.000000 9 O 3.650812 3.974173 1.355275 0.000000 10 H 4.346786 4.471252 1.876813 0.975561 0.000000 11 O 2.842398 2.506623 1.213712 2.256926 2.285651 12 H 3.415510 4.300607 2.774262 2.446576 3.398206 13 N 4.236230 5.320911 4.992063 5.052070 6.023367 14 O 4.929396 5.987458 5.098795 4.826607 5.753483 15 O 4.926463 5.993613 6.063912 6.238580 7.213350 16 H 3.409639 4.320834 5.375196 6.058705 6.984004 17 H 2.153765 2.499731 4.631871 5.760209 6.495431 11 12 13 14 15 11 O 0.000000 12 H 3.985149 0.000000 13 N 6.093633 2.665475 0.000000 14 O 6.284694 2.397939 1.228894 0.000000 15 O 7.103397 3.886901 1.231615 2.180969 0.000000 16 H 6.120498 4.287369 2.661787 3.880883 2.391218 17 H 4.893438 4.973870 4.617744 5.672873 4.773019 16 17 16 H 0.000000 17 H 2.505235 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 -0.120439 2.265616 0.000000 2 6 0 -1.301437 1.525224 0.000000 3 6 0 -1.217876 0.133353 0.000000 4 6 0 0.000000 -0.538555 0.000000 5 6 0 1.176604 0.216273 0.000000 6 6 0 1.112992 1.616510 0.000000 7 1 0 2.042144 2.176629 0.000000 8 6 0 2.524200 -0.421134 0.000000 9 8 0 2.464128 -1.775077 0.000000 10 1 0 3.388437 -2.087124 0.000000 11 8 0 3.572164 0.191131 0.000000 12 1 0 0.022458 -1.620223 0.000000 13 7 0 -2.462353 -0.655614 0.000000 14 8 0 -2.361330 -1.880349 0.000000 15 8 0 -3.527557 -0.037378 0.000000 16 1 0 -2.275061 1.999575 0.000000 17 1 0 -0.165024 3.350112 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8881398 0.6003692 0.4555262 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 657.1911366125 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= 190 RedAO= T EigKep= 6.13D-04 NBF= 142 48 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 142 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/273117/Gau-17953.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001812 Ang= -0.21 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in symmetry-blocked form, NReq=252210270. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -625.321266125 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0089 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 -0.000032142 0.000000000 -0.000225792 2 6 0.000071039 0.000000000 0.000390870 3 6 0.000073871 0.000000000 -0.000631378 4 6 0.000311647 0.000000000 0.000093419 5 6 0.000131614 0.000000000 -0.000107157 6 6 -0.000308853 0.000000000 -0.000072819 7 1 0.000055267 0.000000000 0.000017776 8 6 0.000278298 0.000000000 0.000376399 9 8 -0.000521956 0.000000000 -0.001123093 10 1 -0.000197035 0.000000000 0.000170715 11 8 0.000429887 0.000000000 0.000632283 12 1 -0.000066736 0.000000000 0.000043494 13 7 -0.002098421 0.000000000 0.000782924 14 8 0.000556781 0.000000000 0.000385301 15 8 0.001392753 0.000000000 -0.000725162 16 1 -0.000039147 0.000000000 0.000022619 17 1 -0.000036867 0.000000000 -0.000030399 ------------------------------------------------------------------- Cartesian Forces: Max 0.002098421 RMS 0.000468816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001572196 RMS 0.000281010 Search for a local minimum. Step number 6 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.80D-04 DEPred=-1.66D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-02 DXNew= 1.4270D+00 1.0323D-01 Trust test= 1.08D+00 RLast= 3.44D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00280 0.00369 Eigenvalues --- 0.01282 0.01327 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15561 Eigenvalues --- 0.15994 0.16000 0.16000 0.16725 0.21977 Eigenvalues --- 0.22584 0.23429 0.24396 0.24901 0.25011 Eigenvalues --- 0.25086 0.25315 0.28495 0.29034 0.30829 Eigenvalues --- 0.34797 0.34804 0.34813 0.34830 0.37270 Eigenvalues --- 0.38356 0.38641 0.41590 0.41718 0.41777 Eigenvalues --- 0.42068 0.47433 0.67460 0.77169 0.92055 RFO step: Lambda=-1.28195168D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.06262. Iteration 1 RMS(Cart)= 0.00129293 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.32D-13 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63408 0.00022 0.00007 0.00045 0.00053 2.63460 R2 2.63391 0.00000 0.00000 -0.00006 -0.00007 2.63384 R3 2.05113 0.00005 0.00000 0.00013 0.00013 2.05126 R4 2.63499 -0.00008 0.00000 -0.00030 -0.00030 2.63469 R5 2.04663 0.00005 -0.00001 0.00016 0.00015 2.04678 R6 2.62847 0.00008 -0.00002 0.00014 0.00012 2.62859 R7 2.78451 0.00045 0.00039 0.00179 0.00219 2.78669 R8 2.64167 0.00015 0.00002 0.00030 0.00032 2.64199 R9 2.04450 -0.00003 0.00001 -0.00011 -0.00011 2.04439 R10 2.64879 0.00028 0.00003 0.00068 0.00070 2.64950 R11 2.81709 -0.00004 -0.00012 -0.00002 -0.00014 2.81695 R12 2.05021 -0.00002 0.00000 -0.00005 -0.00005 2.05015 R13 2.56110 -0.00114 -0.00052 -0.00268 -0.00319 2.55790 R14 2.29358 -0.00061 0.00014 -0.00081 -0.00067 2.29291 R15 1.84354 -0.00026 -0.00008 -0.00039 -0.00047 1.84307 R16 2.32227 0.00068 0.00030 0.00096 0.00126 2.32353 R17 2.32741 -0.00157 -0.00041 -0.00196 -0.00237 2.32504 A1 2.09718 -0.00008 0.00001 -0.00039 -0.00039 2.09679 A2 2.08969 0.00004 -0.00001 0.00022 0.00021 2.08990 A3 2.09632 0.00003 0.00001 0.00017 0.00018 2.09650 A4 2.07081 0.00002 -0.00009 0.00009 0.00000 2.07081 A5 2.12826 -0.00001 0.00014 -0.00010 0.00003 2.12829 A6 2.08412 -0.00001 -0.00005 0.00001 -0.00003 2.08408 A7 2.13491 0.00015 0.00012 0.00061 0.00074 2.13565 A8 2.07586 -0.00037 0.00000 -0.00168 -0.00169 2.07418 A9 2.07241 0.00021 -0.00012 0.00107 0.00095 2.07336 A10 2.06704 -0.00014 -0.00007 -0.00065 -0.00072 2.06632 A11 2.09571 0.00000 -0.00012 -0.00015 -0.00027 2.09544 A12 2.12044 0.00014 0.00019 0.00080 0.00099 2.12142 A13 2.09580 0.00002 0.00001 0.00017 0.00018 2.09597 A14 2.12938 -0.00012 0.00014 -0.00057 -0.00043 2.12895 A15 2.05801 0.00010 -0.00015 0.00041 0.00026 2.05826 A16 2.10063 0.00002 0.00002 0.00017 0.00019 2.10082 A17 2.11466 0.00004 0.00017 0.00022 0.00039 2.11505 A18 2.06789 -0.00007 -0.00019 -0.00039 -0.00058 2.06731 A19 1.96827 0.00026 -0.00039 0.00152 0.00113 1.96940 A20 2.17103 0.00040 0.00018 0.00132 0.00150 2.17253 A21 2.14389 -0.00065 0.00022 -0.00285 -0.00263 2.14126 A22 1.85204 0.00001 -0.00155 0.00112 -0.00043 1.85162 A23 2.05352 0.00013 -0.00082 0.00055 -0.00027 2.05325 A24 2.05069 -0.00008 0.00025 -0.00017 0.00008 2.05077 A25 2.17897 -0.00004 0.00057 -0.00037 0.00019 2.17917 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001572 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.005588 0.001800 NO RMS Displacement 0.001293 0.001200 NO Predicted change in Energy=-7.032403D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067392 0.000000 0.022372 2 6 0 0.044665 0.000000 1.416358 3 6 0 1.257135 0.000000 2.104659 4 6 0 2.484697 0.000000 1.450479 5 6 0 2.492943 0.000000 0.052422 6 6 0 1.284003 0.000000 -0.657663 7 1 0 1.321486 0.000000 -1.741910 8 6 0 3.762010 0.000000 -0.729593 9 8 0 4.863711 0.000000 0.056818 10 1 0 5.628158 0.000000 -0.548866 11 8 0 3.822018 0.000000 -1.941464 12 1 0 3.403287 0.000000 2.021952 13 7 0 1.238053 0.000000 3.579189 14 8 0 2.319797 0.000000 4.163695 15 8 0 0.139456 0.000000 4.133145 16 1 0 -0.883663 0.000000 1.974331 17 1 0 -0.866190 0.000000 -0.531425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394171 0.000000 3 C 2.398209 1.394217 0.000000 4 C 2.807642 2.440271 1.390992 0.000000 5 C 2.425737 2.802568 2.395599 1.398081 0.000000 6 C 1.393769 2.416097 2.762452 2.426094 1.402054 7 H 2.164589 3.406601 3.847107 3.397706 2.142881 8 C 3.770366 4.292291 3.782510 2.526706 1.490664 9 O 4.796443 5.007151 4.147414 2.757172 2.370773 10 H 5.590030 5.919248 5.113417 3.725416 3.192354 11 O 4.237200 5.054044 4.790587 3.646053 2.396251 12 H 3.889282 3.412783 2.147745 1.081844 2.169740 13 N 3.744516 2.470226 1.474654 2.466886 3.743372 14 O 4.714222 3.567084 2.317085 2.718222 4.114918 15 O 4.111404 2.718440 2.316023 3.563264 4.710753 16 H 2.171324 1.083109 2.144761 3.408852 3.885254 17 H 1.085480 2.150237 3.384885 3.893121 3.409494 6 7 8 9 10 6 C 0.000000 7 H 1.084895 0.000000 8 C 2.479051 2.642147 0.000000 9 O 3.650314 3.972755 1.353584 0.000000 10 H 4.345517 4.468867 1.874879 0.975311 0.000000 11 O 2.844233 2.508481 1.213355 2.253499 2.280673 12 H 3.416387 4.301226 2.774830 2.448385 3.399876 13 N 4.237102 5.321754 4.993593 5.054948 6.026098 14 O 4.931365 5.989391 5.101397 4.830936 5.757906 15 O 4.925630 5.992785 6.063755 6.239794 7.214365 16 H 3.409717 4.321242 5.375266 6.058809 6.983576 17 H 2.153896 2.500240 4.632441 5.760018 6.494372 11 12 13 14 15 11 O 0.000000 12 H 3.985473 0.000000 13 N 6.095448 2.667063 0.000000 14 O 6.287259 2.400212 1.229560 0.000000 15 O 7.103670 3.887123 1.230358 2.180555 0.000000 16 H 6.121836 4.287214 2.660311 3.880139 2.388986 17 H 4.895661 4.974753 4.617899 5.674035 4.771744 16 17 16 H 0.000000 17 H 2.505817 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 -0.118881 2.265817 0.000000 2 6 0 -1.300345 1.525645 0.000000 3 6 0 -1.217227 0.133907 0.000000 4 6 0 0.000000 -0.539307 0.000000 5 6 0 1.176991 0.215228 0.000000 6 6 0 1.114066 1.615870 0.000000 7 1 0 2.043801 2.174968 0.000000 8 6 0 2.524036 -0.423169 0.000000 9 8 0 2.464541 -1.775445 0.000000 10 1 0 3.388862 -2.086673 0.000000 11 8 0 3.573071 0.186549 0.000000 12 1 0 0.021036 -1.620947 0.000000 13 7 0 -2.464256 -0.653192 0.000000 14 8 0 -2.365289 -1.878762 0.000000 15 8 0 -3.527189 -0.033549 0.000000 16 1 0 -2.273910 2.000300 0.000000 17 1 0 -0.162906 3.350404 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8888743 0.6000267 0.4553717 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 657.1822985951 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= 190 RedAO= T EigKep= 6.14D-04 NBF= 142 48 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 142 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/273117/Gau-17953.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000426 Ang= 0.05 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") Keep R1 ints in memory in symmetry-blocked form, NReq=252210270. 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) = -625.321272486 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0089 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 0.000011666 0.000000000 -0.000062067 2 6 0.000013444 0.000000000 0.000091993 3 6 -0.000003921 0.000000000 -0.000111365 4 6 0.000038378 0.000000000 0.000049472 5 6 -0.000069656 0.000000000 -0.000075632 6 6 -0.000013629 0.000000000 0.000055849 7 1 0.000022033 0.000000000 -0.000012829 8 6 -0.000080914 0.000000000 0.000246451 9 8 0.000201082 0.000000000 0.000172465 10 1 0.000008334 0.000000000 0.000063627 11 8 -0.000137765 0.000000000 -0.000387766 12 1 0.000011109 0.000000000 0.000017725 13 7 -0.000184133 0.000000000 0.000107028 14 8 -0.000037184 0.000000000 -0.000058731 15 8 0.000205462 0.000000000 -0.000073082 16 1 0.000008944 0.000000000 -0.000022057 17 1 0.000006750 0.000000000 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387766 RMS 0.000094269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382254 RMS 0.000074222 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= -6.36D-06 DEPred=-7.03D-06 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 6.45D-03 DXNew= 1.4270D+00 1.9343D-02 Trust test= 9.05D-01 RLast= 6.45D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00280 0.00369 Eigenvalues --- 0.01282 0.01327 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15398 Eigenvalues --- 0.15983 0.16000 0.16002 0.17000 0.20908 Eigenvalues --- 0.22135 0.23403 0.24558 0.24720 0.25003 Eigenvalues --- 0.25296 0.25740 0.28390 0.29355 0.33180 Eigenvalues --- 0.34799 0.34812 0.34825 0.34946 0.38290 Eigenvalues --- 0.38532 0.38907 0.41487 0.41770 0.41834 Eigenvalues --- 0.42794 0.46181 0.63596 0.82042 0.90789 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-5.93198416D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89408 0.10592 Iteration 1 RMS(Cart)= 0.00044849 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.65D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63460 0.00004 -0.00006 0.00015 0.00010 2.63470 R2 2.63384 -0.00003 0.00001 -0.00009 -0.00008 2.63376 R3 2.05126 -0.00001 -0.00001 0.00000 -0.00001 2.05125 R4 2.63469 -0.00004 0.00003 -0.00015 -0.00012 2.63457 R5 2.04678 -0.00002 -0.00002 -0.00002 -0.00004 2.04674 R6 2.62859 -0.00005 -0.00001 -0.00013 -0.00014 2.62846 R7 2.78669 -0.00002 -0.00023 0.00028 0.00005 2.78674 R8 2.64199 -0.00003 -0.00003 -0.00004 -0.00008 2.64192 R9 2.04439 0.00002 0.00001 0.00003 0.00004 2.04443 R10 2.64950 -0.00003 -0.00007 0.00002 -0.00005 2.64945 R11 2.81695 -0.00006 0.00001 -0.00026 -0.00024 2.81670 R12 2.05015 0.00001 0.00001 0.00002 0.00003 2.05018 R13 2.55790 0.00030 0.00034 0.00029 0.00063 2.55853 R14 2.29291 0.00038 0.00007 0.00035 0.00042 2.29333 R15 1.84307 -0.00003 0.00005 -0.00017 -0.00012 1.84295 R16 2.32353 -0.00006 -0.00013 0.00017 0.00004 2.32357 R17 2.32504 -0.00022 0.00025 -0.00072 -0.00047 2.32457 A1 2.09679 -0.00002 0.00004 -0.00014 -0.00010 2.09669 A2 2.08990 0.00001 -0.00002 0.00008 0.00006 2.08995 A3 2.09650 0.00001 -0.00002 0.00006 0.00004 2.09654 A4 2.07081 -0.00002 0.00000 -0.00009 -0.00009 2.07073 A5 2.12829 0.00000 0.00000 -0.00002 -0.00002 2.12827 A6 2.08408 0.00002 0.00000 0.00011 0.00011 2.08419 A7 2.13565 0.00005 -0.00008 0.00035 0.00027 2.13591 A8 2.07418 0.00004 0.00018 -0.00015 0.00003 2.07420 A9 2.07336 -0.00009 -0.00010 -0.00019 -0.00029 2.07307 A10 2.06632 -0.00005 0.00008 -0.00033 -0.00025 2.06607 A11 2.09544 0.00002 0.00003 0.00002 0.00005 2.09549 A12 2.12142 0.00003 -0.00010 0.00031 0.00020 2.12163 A13 2.09597 0.00003 -0.00002 0.00016 0.00014 2.09611 A14 2.12895 -0.00005 0.00005 -0.00027 -0.00023 2.12872 A15 2.05826 0.00002 -0.00003 0.00011 0.00009 2.05835 A16 2.10082 0.00001 -0.00002 0.00005 0.00003 2.10085 A17 2.11505 0.00002 -0.00004 0.00016 0.00012 2.11517 A18 2.06731 -0.00002 0.00006 -0.00021 -0.00015 2.06716 A19 1.96940 -0.00005 -0.00012 -0.00005 -0.00017 1.96923 A20 2.17253 -0.00016 -0.00016 -0.00032 -0.00047 2.17205 A21 2.14126 0.00021 0.00028 0.00036 0.00064 2.14190 A22 1.85162 0.00009 0.00005 0.00042 0.00046 1.85208 A23 2.05325 -0.00008 0.00003 -0.00038 -0.00035 2.05290 A24 2.05077 0.00007 -0.00001 0.00029 0.00028 2.05105 A25 2.17917 0.00000 -0.00002 0.00009 0.00007 2.17924 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.002312 0.001800 NO RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-4.486504D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067254 0.000000 0.022242 2 6 0 0.044602 0.000000 1.416281 3 6 0 1.257115 0.000000 2.104376 4 6 0 2.484695 0.000000 1.450386 5 6 0 2.492764 0.000000 0.052368 6 6 0 1.283856 0.000000 -0.657718 7 1 0 1.321517 0.000000 -1.741973 8 6 0 3.761799 0.000000 -0.729454 9 8 0 4.863561 0.000000 0.057445 10 1 0 5.628397 0.000000 -0.547642 11 8 0 3.821364 0.000000 -1.941570 12 1 0 3.403260 0.000000 2.021940 13 7 0 1.238281 0.000000 3.578938 14 8 0 2.320346 0.000000 4.162890 15 8 0 0.140156 0.000000 4.133273 16 1 0 -0.883690 0.000000 1.974271 17 1 0 -0.866321 0.000000 -0.531555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394222 0.000000 3 C 2.398135 1.394153 0.000000 4 C 2.807778 2.440331 1.390919 0.000000 5 C 2.425697 2.802455 2.395322 1.398041 0.000000 6 C 1.393724 2.416034 2.762224 2.426132 1.402027 7 H 2.164632 3.406622 3.846888 3.397667 2.142773 8 C 3.770240 4.292054 3.782067 2.526400 1.490535 9 O 4.796436 5.006875 4.146852 2.756681 2.370803 10 H 5.590266 5.919100 5.112856 3.724913 3.192523 11 O 4.236732 5.053621 4.790099 3.645826 2.396031 12 H 3.889438 3.412829 2.147727 1.081867 2.169843 13 N 3.744514 2.470214 1.474682 2.466633 3.743050 14 O 4.713957 3.566914 2.316881 2.717478 4.114137 15 O 4.111677 2.718672 2.316035 3.562969 4.710473 16 H 2.171339 1.083088 2.144755 3.408881 3.885119 17 H 1.085474 2.150313 3.384836 3.893250 3.409460 6 7 8 9 10 6 C 0.000000 7 H 1.084909 0.000000 8 C 2.478981 2.642001 0.000000 9 O 3.650444 3.972906 1.353916 0.000000 10 H 4.345934 4.469411 1.875431 0.975246 0.000000 11 O 2.843804 2.507802 1.213579 2.254381 2.282192 12 H 3.416495 4.301243 2.774657 2.447799 3.399116 13 N 4.236901 5.321562 4.993033 5.054064 6.025095 14 O 4.930778 5.988745 5.100276 4.829350 5.756067 15 O 4.925611 5.992840 6.063201 6.238824 7.213304 16 H 3.409637 4.321274 5.375006 6.058475 6.983360 17 H 2.153875 2.500349 4.632349 5.760075 6.494737 11 12 13 14 15 11 O 0.000000 12 H 3.985502 0.000000 13 N 6.094942 2.666716 0.000000 14 O 6.286293 2.399243 1.229579 0.000000 15 O 7.103169 3.886589 1.230109 2.180392 0.000000 16 H 6.121384 4.287214 2.660397 3.880193 2.389466 17 H 4.895153 4.974903 4.617955 5.673858 4.772171 16 17 16 H 0.000000 17 H 2.505887 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 -0.118818 2.265981 0.000000 2 6 0 -1.300313 1.525761 0.000000 3 6 0 -1.217053 0.134096 0.000000 4 6 0 0.000000 -0.539282 0.000000 5 6 0 1.176891 0.215336 0.000000 6 6 0 1.114037 1.615953 0.000000 7 1 0 2.043895 2.174872 0.000000 8 6 0 2.523731 -0.423191 0.000000 9 8 0 2.463810 -1.775780 0.000000 10 1 0 3.387830 -2.087695 0.000000 11 8 0 3.572754 0.186993 0.000000 12 1 0 0.020912 -1.620946 0.000000 13 7 0 -2.464002 -0.653180 0.000000 14 8 0 -2.364442 -1.878722 0.000000 15 8 0 -3.526973 -0.034100 0.000000 16 1 0 -2.273856 2.000413 0.000000 17 1 0 -0.162798 3.350563 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8885834 0.6001932 0.4554507 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 657.2028476671 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= 190 RedAO= T EigKep= 6.14D-04 NBF= 142 48 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 142 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/273117/Gau-17953.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000013 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") Keep R1 ints in memory in symmetry-blocked form, NReq=252210270. 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) = -625.321272893 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0089 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 -0.000002061 0.000000000 -0.000016699 2 6 0.000003446 0.000000000 0.000018109 3 6 -0.000031707 0.000000000 -0.000005068 4 6 0.000021850 0.000000000 0.000014973 5 6 -0.000015783 0.000000000 -0.000024314 6 6 -0.000005103 0.000000000 0.000010071 7 1 0.000008297 0.000000000 -0.000001796 8 6 0.000029361 0.000000000 -0.000023460 9 8 -0.000028083 0.000000000 -0.000020852 10 1 0.000023829 0.000000000 -0.000001688 11 8 0.000009433 0.000000000 0.000044482 12 1 -0.000010471 0.000000000 -0.000005142 13 7 0.000091531 0.000000000 -0.000022346 14 8 -0.000031528 0.000000000 0.000004239 15 8 -0.000064197 0.000000000 0.000036849 16 1 -0.000001658 0.000000000 -0.000006378 17 1 0.000002846 0.000000000 -0.000000980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091531 RMS 0.000021795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071797 RMS 0.000013367 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= -4.07D-07 DEPred=-4.49D-07 R= 9.06D-01 Trust test= 9.06D-01 RLast= 1.56D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00280 0.00369 Eigenvalues --- 0.01282 0.01327 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15396 Eigenvalues --- 0.15928 0.15997 0.16000 0.16779 0.20972 Eigenvalues --- 0.22145 0.23426 0.24419 0.24663 0.25012 Eigenvalues --- 0.25297 0.25471 0.28404 0.29491 0.33832 Eigenvalues --- 0.34800 0.34812 0.34827 0.35113 0.38282 Eigenvalues --- 0.38571 0.39452 0.41264 0.41721 0.41852 Eigenvalues --- 0.43434 0.48119 0.67026 0.83475 0.88542 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.85112594D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87680 0.10991 0.01329 Iteration 1 RMS(Cart)= 0.00005574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.03D-14 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63470 0.00001 -0.00002 0.00005 0.00003 2.63473 R2 2.63376 0.00000 0.00001 0.00000 0.00001 2.63376 R3 2.05125 0.00000 0.00000 -0.00001 -0.00001 2.05124 R4 2.63457 0.00000 0.00002 -0.00003 -0.00001 2.63456 R5 2.04674 0.00000 0.00000 -0.00001 -0.00001 2.04673 R6 2.62846 0.00003 0.00002 0.00004 0.00006 2.62851 R7 2.78674 0.00002 -0.00004 0.00006 0.00002 2.78677 R8 2.64192 0.00003 0.00001 0.00005 0.00005 2.64197 R9 2.04443 -0.00001 0.00000 -0.00002 -0.00003 2.04441 R10 2.64945 0.00000 0.00000 -0.00001 -0.00001 2.64943 R11 2.81670 0.00003 0.00003 0.00005 0.00008 2.81678 R12 2.05018 0.00000 0.00000 0.00001 0.00000 2.05019 R13 2.55853 -0.00002 -0.00003 -0.00002 -0.00006 2.55847 R14 2.29333 -0.00004 -0.00004 0.00000 -0.00005 2.29328 R15 1.84295 0.00002 0.00002 0.00001 0.00004 1.84298 R16 2.32357 -0.00002 -0.00002 -0.00003 -0.00005 2.32352 R17 2.32457 0.00007 0.00009 0.00002 0.00011 2.32468 A1 2.09669 0.00000 0.00002 -0.00001 0.00001 2.09671 A2 2.08995 0.00000 -0.00001 0.00000 -0.00001 2.08994 A3 2.09654 0.00000 -0.00001 0.00001 0.00000 2.09653 A4 2.07073 0.00000 0.00001 -0.00001 0.00000 2.07072 A5 2.12827 0.00000 0.00000 -0.00002 -0.00002 2.12825 A6 2.08419 0.00000 -0.00001 0.00003 0.00002 2.08421 A7 2.13591 -0.00001 -0.00004 0.00002 -0.00002 2.13590 A8 2.07420 0.00000 0.00002 0.00000 0.00002 2.07422 A9 2.07307 0.00001 0.00002 -0.00002 0.00000 2.07307 A10 2.06607 0.00000 0.00004 -0.00002 0.00002 2.06609 A11 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A12 2.12163 0.00000 -0.00004 0.00002 -0.00002 2.12160 A13 2.09611 -0.00001 -0.00002 -0.00001 -0.00003 2.09608 A14 2.12872 0.00001 0.00003 -0.00002 0.00001 2.12874 A15 2.05835 0.00000 -0.00001 0.00003 0.00002 2.05837 A16 2.10085 0.00001 -0.00001 0.00003 0.00002 2.10087 A17 2.11517 0.00000 -0.00002 0.00004 0.00002 2.11519 A18 2.06716 -0.00001 0.00003 -0.00006 -0.00004 2.06713 A19 1.96923 0.00002 0.00001 0.00002 0.00003 1.96926 A20 2.17205 0.00000 0.00004 -0.00004 0.00000 2.17205 A21 2.14190 -0.00002 -0.00004 0.00002 -0.00002 2.14187 A22 1.85208 0.00002 -0.00005 0.00013 0.00008 1.85216 A23 2.05290 0.00002 0.00005 0.00003 0.00008 2.05298 A24 2.05105 0.00000 -0.00004 0.00002 -0.00001 2.05104 A25 2.17924 -0.00002 -0.00001 -0.00005 -0.00006 2.17917 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000204 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-1.319903D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3942 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3937 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0855 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3942 -DE/DX = 0.0 ! ! R5 R(2,16) 1.0831 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3909 -DE/DX = 0.0 ! ! R7 R(3,13) 1.4747 -DE/DX = 0.0 ! ! R8 R(4,5) 1.398 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0819 -DE/DX = 0.0 ! ! R10 R(5,6) 1.402 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4905 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3539 -DE/DX = 0.0 ! ! R14 R(8,11) 1.2136 -DE/DX = 0.0 ! ! R15 R(9,10) 0.9752 -DE/DX = 0.0 ! ! R16 R(13,14) 1.2296 -DE/DX = 0.0 ! ! R17 R(13,15) 1.2301 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.1318 -DE/DX = 0.0 ! ! A2 A(2,1,17) 119.7456 -DE/DX = 0.0 ! ! A3 A(6,1,17) 120.1227 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.6438 -DE/DX = 0.0 ! ! A5 A(1,2,16) 121.9407 -DE/DX = 0.0 ! ! A6 A(3,2,16) 119.4154 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.3789 -DE/DX = 0.0 ! ! A8 A(2,3,13) 118.8429 -DE/DX = 0.0 ! ! A9 A(4,3,13) 118.7781 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.3771 -DE/DX = 0.0 ! ! A11 A(3,4,12) 120.0627 -DE/DX = 0.0 ! ! A12 A(5,4,12) 121.5602 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0983 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.9669 -DE/DX = 0.0 ! ! A15 A(6,5,8) 117.9348 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.3701 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.1902 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.4397 -DE/DX = 0.0 ! ! A19 A(5,8,9) 112.8287 -DE/DX = 0.0 ! ! A20 A(5,8,11) 124.4495 -DE/DX = 0.0 ! ! A21 A(9,8,11) 122.7218 -DE/DX = 0.0 ! ! A22 A(8,9,10) 106.1161 -DE/DX = 0.0 ! ! A23 A(3,13,14) 117.6224 -DE/DX = 0.0 ! ! A24 A(3,13,15) 117.5165 -DE/DX = 0.0 ! ! A25 A(14,13,15) 124.8611 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 180.0 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(17,1,2,16) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(17,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D11 D(16,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(16,2,3,13) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 180.0 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,13,14) 180.0 -DE/DX = 0.0 ! ! D18 D(2,3,13,15) 0.0 -DE/DX = 0.0 ! ! D19 D(4,3,13,14) 0.0 -DE/DX = 0.0 ! ! D20 D(4,3,13,15) 180.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(12,4,5,8) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,8,11) 180.0 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(6,5,8,11) 0.0 -DE/DX = 0.0 ! ! D33 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D34 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067254 0.000000 0.022242 2 6 0 0.044602 0.000000 1.416281 3 6 0 1.257115 0.000000 2.104376 4 6 0 2.484695 0.000000 1.450386 5 6 0 2.492764 0.000000 0.052368 6 6 0 1.283856 0.000000 -0.657718 7 1 0 1.321517 0.000000 -1.741973 8 6 0 3.761799 0.000000 -0.729454 9 8 0 4.863561 0.000000 0.057445 10 1 0 5.628397 0.000000 -0.547642 11 8 0 3.821364 0.000000 -1.941570 12 1 0 3.403260 0.000000 2.021940 13 7 0 1.238281 0.000000 3.578938 14 8 0 2.320346 0.000000 4.162890 15 8 0 0.140156 0.000000 4.133273 16 1 0 -0.883690 0.000000 1.974271 17 1 0 -0.866321 0.000000 -0.531555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394222 0.000000 3 C 2.398135 1.394153 0.000000 4 C 2.807778 2.440331 1.390919 0.000000 5 C 2.425697 2.802455 2.395322 1.398041 0.000000 6 C 1.393724 2.416034 2.762224 2.426132 1.402027 7 H 2.164632 3.406622 3.846888 3.397667 2.142773 8 C 3.770240 4.292054 3.782067 2.526400 1.490535 9 O 4.796436 5.006875 4.146852 2.756681 2.370803 10 H 5.590266 5.919100 5.112856 3.724913 3.192523 11 O 4.236732 5.053621 4.790099 3.645826 2.396031 12 H 3.889438 3.412829 2.147727 1.081867 2.169843 13 N 3.744514 2.470214 1.474682 2.466633 3.743050 14 O 4.713957 3.566914 2.316881 2.717478 4.114137 15 O 4.111677 2.718672 2.316035 3.562969 4.710473 16 H 2.171339 1.083088 2.144755 3.408881 3.885119 17 H 1.085474 2.150313 3.384836 3.893250 3.409460 6 7 8 9 10 6 C 0.000000 7 H 1.084909 0.000000 8 C 2.478981 2.642001 0.000000 9 O 3.650444 3.972906 1.353916 0.000000 10 H 4.345934 4.469411 1.875431 0.975246 0.000000 11 O 2.843804 2.507802 1.213579 2.254381 2.282192 12 H 3.416495 4.301243 2.774657 2.447799 3.399116 13 N 4.236901 5.321562 4.993033 5.054064 6.025095 14 O 4.930778 5.988745 5.100276 4.829350 5.756067 15 O 4.925611 5.992840 6.063201 6.238824 7.213304 16 H 3.409637 4.321274 5.375006 6.058475 6.983360 17 H 2.153875 2.500349 4.632349 5.760075 6.494737 11 12 13 14 15 11 O 0.000000 12 H 3.985502 0.000000 13 N 6.094942 2.666716 0.000000 14 O 6.286293 2.399243 1.229579 0.000000 15 O 7.103169 3.886589 1.230109 2.180392 0.000000 16 H 6.121384 4.287214 2.660397 3.880193 2.389466 17 H 4.895153 4.974903 4.617955 5.673858 4.772171 16 17 16 H 0.000000 17 H 2.505887 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 -0.118818 2.265981 0.000000 2 6 0 -1.300313 1.525761 0.000000 3 6 0 -1.217053 0.134096 0.000000 4 6 0 0.000000 -0.539282 0.000000 5 6 0 1.176891 0.215336 0.000000 6 6 0 1.114037 1.615953 0.000000 7 1 0 2.043895 2.174872 0.000000 8 6 0 2.523731 -0.423191 0.000000 9 8 0 2.463810 -1.775780 0.000000 10 1 0 3.387830 -2.087695 0.000000 11 8 0 3.572754 0.186993 0.000000 12 1 0 0.020912 -1.620946 0.000000 13 7 0 -2.464002 -0.653180 0.000000 14 8 0 -2.364442 -1.878722 0.000000 15 8 0 -3.526973 -0.034100 0.000000 16 1 0 -2.273856 2.000413 0.000000 17 1 0 -0.162798 3.350563 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8885834 0.6001932 0.4554507 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21464 -19.18936 -19.18931 -19.15642 -14.58065 Alpha occ. eigenvalues -- -10.34168 -10.26623 -10.23758 -10.23604 -10.23553 Alpha occ. eigenvalues -- -10.23197 -10.22890 -1.23275 -1.12332 -1.06014 Alpha occ. eigenvalues -- -1.03220 -0.90601 -0.82356 -0.79726 -0.71445 Alpha occ. eigenvalues -- -0.68893 -0.63757 -0.59129 -0.56988 -0.54000 Alpha occ. eigenvalues -- -0.52623 -0.52237 -0.50882 -0.49480 -0.47875 Alpha occ. eigenvalues -- -0.46705 -0.46649 -0.42249 -0.39976 -0.39872 Alpha occ. eigenvalues -- -0.39133 -0.33722 -0.31784 -0.31650 -0.29989 Alpha occ. eigenvalues -- -0.29507 -0.29362 -0.29125 Alpha virt. eigenvalues -- -0.09826 -0.06967 -0.01578 0.04204 0.05890 Alpha virt. eigenvalues -- 0.08291 0.12988 0.14444 0.14750 0.16774 Alpha virt. eigenvalues -- 0.18316 0.22125 0.25021 0.25745 0.26584 Alpha virt. eigenvalues -- 0.26949 0.29358 0.32813 0.36059 0.42310 Alpha virt. eigenvalues -- 0.45150 0.47020 0.47711 0.50284 0.51768 Alpha virt. eigenvalues -- 0.54586 0.55467 0.55553 0.57450 0.57667 Alpha virt. eigenvalues -- 0.58916 0.60286 0.60663 0.62648 0.66342 Alpha virt. eigenvalues -- 0.66559 0.69881 0.72797 0.74360 0.75814 Alpha virt. eigenvalues -- 0.76237 0.77322 0.79437 0.79723 0.80679 Alpha virt. eigenvalues -- 0.81671 0.84334 0.87746 0.89476 0.90779 Alpha virt. eigenvalues -- 0.91175 0.93833 0.94379 0.96911 0.99079 Alpha virt. eigenvalues -- 0.99100 1.02668 1.03589 1.04275 1.05642 Alpha virt. eigenvalues -- 1.09273 1.13170 1.17682 1.20538 1.21832 Alpha virt. eigenvalues -- 1.23673 1.26395 1.28105 1.28402 1.31964 Alpha virt. eigenvalues -- 1.35650 1.37174 1.38813 1.42837 1.43446 Alpha virt. eigenvalues -- 1.44705 1.45373 1.45865 1.50113 1.56539 Alpha virt. eigenvalues -- 1.65393 1.66667 1.68610 1.70385 1.73972 Alpha virt. eigenvalues -- 1.74446 1.74739 1.75662 1.79896 1.80905 Alpha virt. eigenvalues -- 1.82377 1.84269 1.86522 1.87505 1.89266 Alpha virt. eigenvalues -- 1.90674 1.93699 1.94154 1.97978 2.01680 Alpha virt. eigenvalues -- 2.04910 2.06475 2.11433 2.11508 2.13374 Alpha virt. eigenvalues -- 2.14098 2.15594 2.23212 2.24035 2.25620 Alpha virt. eigenvalues -- 2.28549 2.37321 2.38001 2.43794 2.48664 Alpha virt. eigenvalues -- 2.50497 2.51956 2.55765 2.61475 2.61955 Alpha virt. eigenvalues -- 2.64626 2.68768 2.70472 2.70616 2.78522 Alpha virt. eigenvalues -- 2.79995 2.80982 2.88528 2.90119 2.94988 Alpha virt. eigenvalues -- 3.02236 3.07713 3.09460 3.19181 3.41562 Alpha virt. eigenvalues -- 3.71492 3.85093 3.89582 3.97129 4.05351 Alpha virt. eigenvalues -- 4.07498 4.09945 4.20923 4.32635 4.35562 Alpha virt. eigenvalues -- 4.47756 4.70732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.948924 0.483437 -0.012331 -0.042222 -0.016803 0.484991 2 C 0.483437 5.035205 0.498636 -0.096267 -0.034719 -0.035581 3 C -0.012331 0.498636 4.932896 0.448258 -0.010560 -0.039278 4 C -0.042222 -0.096267 0.448258 5.216691 0.421558 -0.079409 5 C -0.016803 -0.034719 -0.010560 0.421558 5.021747 0.516023 6 C 0.484991 -0.035581 -0.039278 -0.079409 0.516023 4.995928 7 H -0.040592 0.004214 0.000246 0.005504 -0.039486 0.358079 8 C 0.007621 0.000537 0.003543 -0.026550 0.290462 -0.045352 9 O -0.000046 -0.000002 0.000337 0.001066 -0.092206 0.004513 10 H 0.000001 0.000001 0.000012 -0.000511 0.011265 -0.000265 11 O 0.000874 -0.000011 -0.000068 0.004098 -0.093513 0.002080 12 H -0.000195 0.005266 -0.031811 0.344697 -0.031122 0.004785 13 N 0.003617 -0.042341 0.165017 -0.032071 0.003103 0.000421 14 O -0.000043 0.007224 -0.096811 0.001754 0.001554 0.000000 15 O 0.001149 0.001710 -0.099844 0.007136 0.000003 -0.000014 16 H -0.036861 0.347821 -0.028463 0.005796 0.000133 0.003898 17 H 0.364309 -0.038264 0.003187 0.000869 0.003275 -0.037173 7 8 9 10 11 12 1 C -0.040592 0.007621 -0.000046 0.000001 0.000874 -0.000195 2 C 0.004214 0.000537 -0.000002 0.000001 -0.000011 0.005266 3 C 0.000246 0.003543 0.000337 0.000012 -0.000068 -0.031811 4 C 0.005504 -0.026550 0.001066 -0.000511 0.004098 0.344697 5 C -0.039486 0.290462 -0.092206 0.011265 -0.093513 -0.031122 6 C 0.358079 -0.045352 0.004513 -0.000265 0.002080 0.004785 7 H 0.530688 -0.009029 0.000318 -0.000029 0.013177 -0.000119 8 C -0.009029 4.381892 0.283875 -0.008803 0.576124 -0.008282 9 O 0.000318 0.283875 8.239124 0.222525 -0.092626 0.008844 10 H -0.000029 -0.008803 0.222525 0.346597 0.009843 -0.000287 11 O 0.013177 0.576124 -0.092626 0.009843 8.046493 0.000099 12 H -0.000119 -0.008282 0.008844 -0.000287 0.000099 0.491288 13 N 0.000005 -0.000100 -0.000001 0.000000 0.000000 -0.010496 14 O 0.000000 -0.000012 0.000000 0.000000 0.000000 0.017560 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000175 16 H -0.000114 0.000008 0.000000 0.000000 0.000000 -0.000120 17 H -0.004191 -0.000141 0.000000 0.000000 0.000001 0.000014 13 14 15 16 17 1 C 0.003617 -0.000043 0.001149 -0.036861 0.364309 2 C -0.042341 0.007224 0.001710 0.347821 -0.038264 3 C 0.165017 -0.096811 -0.099844 -0.028463 0.003187 4 C -0.032071 0.001754 0.007136 0.005796 0.000869 5 C 0.003103 0.001554 0.000003 0.000133 0.003275 6 C 0.000421 0.000000 -0.000014 0.003898 -0.037173 7 H 0.000005 0.000000 0.000000 -0.000114 -0.004191 8 C -0.000100 -0.000012 0.000000 0.000008 -0.000141 9 O -0.000001 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000001 12 H -0.010496 0.017560 0.000175 -0.000120 0.000014 13 N 5.946289 0.293029 0.299128 -0.011714 -0.000072 14 O 0.293029 8.265518 -0.102465 0.000175 0.000001 15 O 0.299128 -0.102465 8.266481 0.017958 0.000002 16 H -0.011714 0.000175 0.017958 0.514522 -0.004383 17 H -0.000072 0.000001 0.000002 -0.004383 0.553374 Mulliken charges: 1 1 C -0.145830 2 C -0.136866 3 C 0.267035 4 C -0.180398 5 C 0.049286 6 C -0.133646 7 H 0.181329 8 C 0.554207 9 O -0.575721 10 H 0.419652 11 O -0.466572 12 H 0.209702 13 N 0.386188 14 O -0.387483 15 O -0.391419 16 H 0.191343 17 H 0.159192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013362 2 C 0.054477 3 C 0.267035 4 C 0.029305 5 C 0.049286 6 C 0.047683 8 C 0.554207 9 O -0.156069 11 O -0.466572 13 N 0.386188 14 O -0.387483 15 O -0.391419 Electronic spatial extent (au): = 2219.6873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2203 Y= 1.6201 Z= 0.0000 Tot= 2.7486 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.7609 YY= -60.0643 ZZ= -66.1470 XY= -11.3123 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1035 YY= 8.5931 ZZ= 2.5104 XY= -11.3123 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.4414 YYY= 5.3342 ZZZ= 0.0000 XYY= 20.8963 XXY= -21.9343 XXZ= 0.0000 XZZ= -1.8827 YZZ= -8.6421 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2125.5190 YYYY= -648.9055 ZZZZ= -58.6704 XXXY= -162.8216 XXXZ= 0.0000 YYYX= -58.1988 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -376.3508 XXZZ= -312.8649 YYZZ= -134.7075 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5782 N-N= 6.572028476671D+02 E-N=-2.775639396168D+03 KE= 6.197799268870D+02 Symmetry A' KE= 5.962481742173D+02 Symmetry A" KE= 2.353175266975D+01 B after Tr= -0.023295 0.000000 0.036492 Rot= 0.999999 0.000000 -0.001516 0.000000 Ang= -0.17 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 O,8,B8,5,A7,6,D6,0 H,9,B9,8,A8,5,D7,0 O,8,B10,5,A9,6,D8,0 H,4,B11,5,A10,6,D9,0 N,3,B12,4,A11,5,D10,0 O,13,B13,3,A12,4,D11,0 O,13,B14,3,A13,4,D12,0 H,2,B15,1,A14,6,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.39422229 B2=1.39415338 B3=1.39091882 B4=1.39804146 B5=1.39372418 B6=1.08490901 B7=1.49053509 B8=1.35391631 B9=0.97524557 B10=1.21357864 B11=1.08186671 B12=1.47468165 B13=1.22957916 B14=1.23010861 B15=1.08308816 B16=1.08547389 A1=118.64381473 A2=122.37891303 A3=118.37705192 A4=120.13176421 A5=121.19017815 A6=117.93476184 A7=112.82866953 A8=106.11614952 A9=124.44952135 A10=121.56024104 A11=118.77814623 A12=117.62238019 A13=117.51648507 A14=121.94073736 A15=119.74556232 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=0. D9=180. D10=180. D11=0. D12=180. D13=180. D14=180. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C7H5N1O4\BESSELMAN\26-Jun-20 18\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H5O4N meta nitro benzoic acid\\0,1\C,0.0707523894,0.,0.0160734859\C,0.0481008577,0.,1.4 10111757\C,1.2606138279,0.,2.0982076462\C,2.4881934501,0.,1.4442172574 \C,2.4962623535,0.,0.0461990829\C,1.2873548482,0.,-0.663886474\H,1.325 0155791,0.,-1.7481416262\C,3.7652974804,0.,-0.7356223111\O,4.867059529 1,0.,0.0512765137\H,5.6318949324,0.,-0.5538108643\O,3.8248622688,0.,-1 .9477382879\H,3.4067581473,0.,2.0157716948\N,1.2417796692,0.,3.5727690 155\O,2.323844727,0.,4.1567211626\O,0.1436541177,0.,4.1271041809\H,-0. 8801911961,0.,1.9681026407\H,-0.8628222974,0.,-0.5377241955\\Version=E M64L-G09RevD.01\State=1-A'\HF=-625.3212729\RMSD=6.019e-09\RMSF=2.180e- 05\Dipole=-0.0588268,0.,-1.0797748\Quadrupole=9.7283778,1.8664332,-11. 5948109,0.,3.2675409,0.\PG=CS [SG(C7H5N1O4)]\\@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 15 minutes 25.8 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jun 26 16:13:14 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/273117/Gau-17953.chk" ------------------------------ C7H5O4N meta nitrobenzoic acid ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0672539842,0.,0.0222422695 C,0,0.0446024525,0.,1.4162805406 C,0,1.2571154228,0.,2.1043764298 C,0,2.484695045,0.,1.450386041 C,0,2.4927639484,0.,0.0523678665 C,0,1.283856443,0.,-0.6577176904 H,0,1.3215171739,0.,-1.7419728426 C,0,3.7617990752,0.,-0.7294535275 O,0,4.8635611239,0.,0.0574452973 H,0,5.6283965273,0.,-0.5476420807 O,0,3.8213638636,0.,-1.9415695043 H,0,3.4032597421,0.,2.0219404784 N,0,1.2382812641,0.,3.5789377991 O,0,2.3203463218,0.,4.1628899462 O,0,0.1401557126,0.,4.1332729645 H,0,-0.8836896012,0.,1.9742714244 H,0,-0.8663207026,0.,-0.5315554119 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3942 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3937 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0855 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3942 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.0831 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3909 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.4747 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.398 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.402 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4905 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0849 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3539 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.2136 calculate D2E/DX2 analytically ! ! R15 R(9,10) 0.9752 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.2296 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.2301 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1318 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 119.7456 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 120.1227 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.6438 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 121.9407 calculate D2E/DX2 analytically ! ! A6 A(3,2,16) 119.4154 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.3789 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 118.8429 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 118.7781 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3771 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 120.0627 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 121.5602 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0983 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 121.9669 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 117.9348 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.3701 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.1902 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.4397 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 112.8287 calculate D2E/DX2 analytically ! ! A20 A(5,8,11) 124.4495 calculate D2E/DX2 analytically ! ! A21 A(9,8,11) 122.7218 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 106.1161 calculate D2E/DX2 analytically ! ! A23 A(3,13,14) 117.6224 calculate D2E/DX2 analytically ! ! A24 A(3,13,15) 117.5165 calculate D2E/DX2 analytically ! ! A25 A(14,13,15) 124.8611 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) 180.0 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,16) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(17,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) 180.0 calculate D2E/DX2 analytically ! ! D11 D(16,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(16,2,3,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) 180.0 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,13,14) 180.0 calculate D2E/DX2 analytically ! ! D18 D(2,3,13,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,3,13,14) 0.0 calculate D2E/DX2 analytically ! ! D20 D(4,3,13,15) 180.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(4,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D30 D(4,5,8,11) 180.0 calculate D2E/DX2 analytically ! ! D31 D(6,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D32 D(6,5,8,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(5,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D34 D(11,8,9,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.067254 0.000000 0.022242 2 6 0 0.044602 0.000000 1.416281 3 6 0 1.257115 0.000000 2.104376 4 6 0 2.484695 0.000000 1.450386 5 6 0 2.492764 0.000000 0.052368 6 6 0 1.283856 0.000000 -0.657718 7 1 0 1.321517 0.000000 -1.741973 8 6 0 3.761799 0.000000 -0.729454 9 8 0 4.863561 0.000000 0.057445 10 1 0 5.628397 0.000000 -0.547642 11 8 0 3.821364 0.000000 -1.941570 12 1 0 3.403260 0.000000 2.021940 13 7 0 1.238281 0.000000 3.578938 14 8 0 2.320346 0.000000 4.162890 15 8 0 0.140156 0.000000 4.133273 16 1 0 -0.883690 0.000000 1.974271 17 1 0 -0.866321 0.000000 -0.531555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394222 0.000000 3 C 2.398135 1.394153 0.000000 4 C 2.807778 2.440331 1.390919 0.000000 5 C 2.425697 2.802455 2.395322 1.398041 0.000000 6 C 1.393724 2.416034 2.762224 2.426132 1.402027 7 H 2.164632 3.406622 3.846888 3.397667 2.142773 8 C 3.770240 4.292054 3.782067 2.526400 1.490535 9 O 4.796436 5.006875 4.146852 2.756681 2.370803 10 H 5.590266 5.919100 5.112856 3.724913 3.192523 11 O 4.236732 5.053621 4.790099 3.645826 2.396031 12 H 3.889438 3.412829 2.147727 1.081867 2.169843 13 N 3.744514 2.470214 1.474682 2.466633 3.743050 14 O 4.713957 3.566914 2.316881 2.717478 4.114137 15 O 4.111677 2.718672 2.316035 3.562969 4.710473 16 H 2.171339 1.083088 2.144755 3.408881 3.885119 17 H 1.085474 2.150313 3.384836 3.893250 3.409460 6 7 8 9 10 6 C 0.000000 7 H 1.084909 0.000000 8 C 2.478981 2.642001 0.000000 9 O 3.650444 3.972906 1.353916 0.000000 10 H 4.345934 4.469411 1.875431 0.975246 0.000000 11 O 2.843804 2.507802 1.213579 2.254381 2.282192 12 H 3.416495 4.301243 2.774657 2.447799 3.399116 13 N 4.236901 5.321562 4.993033 5.054064 6.025095 14 O 4.930778 5.988745 5.100276 4.829350 5.756067 15 O 4.925611 5.992840 6.063201 6.238824 7.213304 16 H 3.409637 4.321274 5.375006 6.058475 6.983360 17 H 2.153875 2.500349 4.632349 5.760075 6.494737 11 12 13 14 15 11 O 0.000000 12 H 3.985502 0.000000 13 N 6.094942 2.666716 0.000000 14 O 6.286293 2.399243 1.229579 0.000000 15 O 7.103169 3.886589 1.230109 2.180392 0.000000 16 H 6.121384 4.287214 2.660397 3.880193 2.389466 17 H 4.895153 4.974903 4.617955 5.673858 4.772171 16 17 16 H 0.000000 17 H 2.505887 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 -0.118818 2.265981 0.000000 2 6 0 -1.300313 1.525761 0.000000 3 6 0 -1.217053 0.134096 0.000000 4 6 0 0.000000 -0.539282 0.000000 5 6 0 1.176891 0.215336 0.000000 6 6 0 1.114037 1.615953 0.000000 7 1 0 2.043895 2.174872 0.000000 8 6 0 2.523731 -0.423191 0.000000 9 8 0 2.463810 -1.775780 0.000000 10 1 0 3.387830 -2.087695 0.000000 11 8 0 3.572754 0.186993 0.000000 12 1 0 0.020912 -1.620946 0.000000 13 7 0 -2.464002 -0.653180 0.000000 14 8 0 -2.364442 -1.878722 0.000000 15 8 0 -3.526973 -0.034100 0.000000 16 1 0 -2.273856 2.000413 0.000000 17 1 0 -0.162798 3.350563 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8885834 0.6001932 0.4554507 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 657.2028476671 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= 190 RedAO= T EigKep= 6.14D-04 NBF= 142 48 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 142 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/273117/Gau-17953.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') Keep R1 ints in memory in symmetry-blocked form, NReq=252210270. 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) = -625.321272893 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 190 NBasis= 190 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 190 NOA= 43 NOB= 43 NVA= 147 NVB= 147 **** Warning!!: The largest alpha MO coefficient is 0.10561644D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=252085448. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.17D-14 1.85D-09 XBig12= 1.77D+02 7.52D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.17D-14 1.85D-09 XBig12= 5.85D+01 2.35D+00. 51 vectors produced by pass 2 Test12= 1.17D-14 1.85D-09 XBig12= 3.80D-01 9.05D-02. 51 vectors produced by pass 3 Test12= 1.17D-14 1.85D-09 XBig12= 3.03D-03 9.21D-03. 51 vectors produced by pass 4 Test12= 1.17D-14 1.85D-09 XBig12= 8.16D-06 3.37D-04. 49 vectors produced by pass 5 Test12= 1.17D-14 1.85D-09 XBig12= 8.62D-09 1.04D-05. 16 vectors produced by pass 6 Test12= 1.17D-14 1.85D-09 XBig12= 6.22D-12 2.87D-07. 2 vectors produced by pass 7 Test12= 1.17D-14 1.85D-09 XBig12= 4.51D-15 7.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 322 with 54 vectors. Isotropic polarizability for W= 0.000000 89.35 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21464 -19.18936 -19.18931 -19.15642 -14.58065 Alpha occ. eigenvalues -- -10.34168 -10.26623 -10.23758 -10.23604 -10.23553 Alpha occ. eigenvalues -- -10.23197 -10.22890 -1.23275 -1.12332 -1.06014 Alpha occ. eigenvalues -- -1.03220 -0.90601 -0.82356 -0.79726 -0.71445 Alpha occ. eigenvalues -- -0.68893 -0.63757 -0.59129 -0.56988 -0.54000 Alpha occ. eigenvalues -- -0.52623 -0.52237 -0.50882 -0.49480 -0.47875 Alpha occ. eigenvalues -- -0.46705 -0.46649 -0.42249 -0.39976 -0.39872 Alpha occ. eigenvalues -- -0.39133 -0.33722 -0.31784 -0.31650 -0.29989 Alpha occ. eigenvalues -- -0.29507 -0.29362 -0.29125 Alpha virt. eigenvalues -- -0.09826 -0.06967 -0.01578 0.04204 0.05890 Alpha virt. eigenvalues -- 0.08291 0.12988 0.14444 0.14750 0.16774 Alpha virt. eigenvalues -- 0.18316 0.22125 0.25021 0.25745 0.26584 Alpha virt. eigenvalues -- 0.26949 0.29358 0.32813 0.36059 0.42310 Alpha virt. eigenvalues -- 0.45150 0.47020 0.47711 0.50284 0.51768 Alpha virt. eigenvalues -- 0.54586 0.55467 0.55553 0.57450 0.57667 Alpha virt. eigenvalues -- 0.58916 0.60286 0.60663 0.62648 0.66342 Alpha virt. eigenvalues -- 0.66559 0.69881 0.72797 0.74360 0.75814 Alpha virt. eigenvalues -- 0.76237 0.77322 0.79437 0.79723 0.80679 Alpha virt. eigenvalues -- 0.81671 0.84334 0.87746 0.89476 0.90779 Alpha virt. eigenvalues -- 0.91175 0.93833 0.94379 0.96911 0.99079 Alpha virt. eigenvalues -- 0.99100 1.02668 1.03589 1.04275 1.05642 Alpha virt. eigenvalues -- 1.09273 1.13170 1.17682 1.20538 1.21832 Alpha virt. eigenvalues -- 1.23673 1.26395 1.28105 1.28402 1.31964 Alpha virt. eigenvalues -- 1.35650 1.37174 1.38813 1.42837 1.43446 Alpha virt. eigenvalues -- 1.44705 1.45373 1.45865 1.50113 1.56539 Alpha virt. eigenvalues -- 1.65393 1.66667 1.68610 1.70385 1.73972 Alpha virt. eigenvalues -- 1.74446 1.74739 1.75662 1.79896 1.80905 Alpha virt. eigenvalues -- 1.82377 1.84269 1.86522 1.87505 1.89266 Alpha virt. eigenvalues -- 1.90674 1.93699 1.94154 1.97978 2.01680 Alpha virt. eigenvalues -- 2.04910 2.06475 2.11433 2.11508 2.13374 Alpha virt. eigenvalues -- 2.14098 2.15594 2.23212 2.24035 2.25620 Alpha virt. eigenvalues -- 2.28549 2.37321 2.38001 2.43794 2.48664 Alpha virt. eigenvalues -- 2.50497 2.51956 2.55765 2.61475 2.61955 Alpha virt. eigenvalues -- 2.64626 2.68768 2.70472 2.70616 2.78522 Alpha virt. eigenvalues -- 2.79995 2.80982 2.88528 2.90119 2.94988 Alpha virt. eigenvalues -- 3.02236 3.07713 3.09460 3.19181 3.41562 Alpha virt. eigenvalues -- 3.71492 3.85093 3.89582 3.97129 4.05351 Alpha virt. eigenvalues -- 4.07498 4.09945 4.20923 4.32635 4.35562 Alpha virt. eigenvalues -- 4.47756 4.70732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.948925 0.483437 -0.012331 -0.042222 -0.016803 0.484991 2 C 0.483437 5.035205 0.498636 -0.096267 -0.034719 -0.035581 3 C -0.012331 0.498636 4.932895 0.448258 -0.010560 -0.039278 4 C -0.042222 -0.096267 0.448258 5.216691 0.421558 -0.079409 5 C -0.016803 -0.034719 -0.010560 0.421558 5.021746 0.516023 6 C 0.484991 -0.035581 -0.039278 -0.079409 0.516023 4.995927 7 H -0.040592 0.004214 0.000246 0.005504 -0.039486 0.358079 8 C 0.007621 0.000537 0.003543 -0.026550 0.290462 -0.045352 9 O -0.000046 -0.000002 0.000337 0.001066 -0.092206 0.004513 10 H 0.000001 0.000001 0.000012 -0.000511 0.011265 -0.000265 11 O 0.000874 -0.000011 -0.000068 0.004098 -0.093513 0.002080 12 H -0.000195 0.005266 -0.031811 0.344697 -0.031122 0.004785 13 N 0.003617 -0.042341 0.165017 -0.032071 0.003103 0.000421 14 O -0.000043 0.007224 -0.096811 0.001754 0.001554 0.000000 15 O 0.001149 0.001710 -0.099844 0.007136 0.000003 -0.000014 16 H -0.036861 0.347821 -0.028463 0.005796 0.000133 0.003898 17 H 0.364309 -0.038264 0.003187 0.000869 0.003275 -0.037173 7 8 9 10 11 12 1 C -0.040592 0.007621 -0.000046 0.000001 0.000874 -0.000195 2 C 0.004214 0.000537 -0.000002 0.000001 -0.000011 0.005266 3 C 0.000246 0.003543 0.000337 0.000012 -0.000068 -0.031811 4 C 0.005504 -0.026550 0.001066 -0.000511 0.004098 0.344697 5 C -0.039486 0.290462 -0.092206 0.011265 -0.093513 -0.031122 6 C 0.358079 -0.045352 0.004513 -0.000265 0.002080 0.004785 7 H 0.530688 -0.009029 0.000318 -0.000029 0.013177 -0.000119 8 C -0.009029 4.381892 0.283875 -0.008803 0.576124 -0.008282 9 O 0.000318 0.283875 8.239124 0.222525 -0.092626 0.008844 10 H -0.000029 -0.008803 0.222525 0.346597 0.009843 -0.000287 11 O 0.013177 0.576124 -0.092626 0.009843 8.046493 0.000099 12 H -0.000119 -0.008282 0.008844 -0.000287 0.000099 0.491288 13 N 0.000005 -0.000100 -0.000001 0.000000 0.000000 -0.010496 14 O 0.000000 -0.000012 0.000000 0.000000 0.000000 0.017560 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000175 16 H -0.000114 0.000008 0.000000 0.000000 0.000000 -0.000120 17 H -0.004191 -0.000141 0.000000 0.000000 0.000001 0.000014 13 14 15 16 17 1 C 0.003617 -0.000043 0.001149 -0.036861 0.364309 2 C -0.042341 0.007224 0.001710 0.347821 -0.038264 3 C 0.165017 -0.096811 -0.099844 -0.028463 0.003187 4 C -0.032071 0.001754 0.007136 0.005796 0.000869 5 C 0.003103 0.001554 0.000003 0.000133 0.003275 6 C 0.000421 0.000000 -0.000014 0.003898 -0.037173 7 H 0.000005 0.000000 0.000000 -0.000114 -0.004191 8 C -0.000100 -0.000012 0.000000 0.000008 -0.000141 9 O -0.000001 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000001 12 H -0.010496 0.017560 0.000175 -0.000120 0.000014 13 N 5.946289 0.293029 0.299128 -0.011714 -0.000072 14 O 0.293029 8.265518 -0.102465 0.000175 0.000001 15 O 0.299128 -0.102465 8.266482 0.017958 0.000002 16 H -0.011714 0.000175 0.017958 0.514522 -0.004383 17 H -0.000072 0.000001 0.000002 -0.004383 0.553374 Mulliken charges: 1 1 C -0.145830 2 C -0.136866 3 C 0.267035 4 C -0.180398 5 C 0.049287 6 C -0.133646 7 H 0.181329 8 C 0.554207 9 O -0.575721 10 H 0.419652 11 O -0.466573 12 H 0.209702 13 N 0.386188 14 O -0.387483 15 O -0.391420 16 H 0.191343 17 H 0.159192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013362 2 C 0.054476 3 C 0.267035 4 C 0.029305 5 C 0.049287 6 C 0.047684 8 C 0.554207 9 O -0.156069 11 O -0.466573 13 N 0.386188 14 O -0.387483 15 O -0.391420 APT charges: 1 1 C -0.082125 2 C 0.025412 3 C -0.129451 4 C 0.023583 5 C -0.224459 6 C 0.051041 7 H 0.083578 8 C 1.241420 9 O -0.703980 10 H 0.306706 11 O -0.752904 12 H 0.124365 13 N 1.150975 14 O -0.618996 15 O -0.631342 16 H 0.100677 17 H 0.035499 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046627 2 C 0.126090 3 C -0.129451 4 C 0.147948 5 C -0.224459 6 C 0.134619 8 C 1.241420 9 O -0.397274 11 O -0.752904 13 N 1.150975 14 O -0.618996 15 O -0.631342 Electronic spatial extent (au): = 2219.6873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2204 Y= 1.6201 Z= 0.0000 Tot= 2.7486 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.7609 YY= -60.0644 ZZ= -66.1470 XY= -11.3123 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1035 YY= 8.5931 ZZ= 2.5104 XY= -11.3123 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.4415 YYY= 5.3341 ZZZ= 0.0000 XYY= 20.8963 XXY= -21.9343 XXZ= 0.0000 XZZ= -1.8827 YZZ= -8.6421 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2125.5194 YYYY= -648.9056 ZZZZ= -58.6704 XXXY= -162.8216 XXXZ= 0.0000 YYYX= -58.1987 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -376.3508 XXZZ= -312.8649 YYZZ= -134.7075 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5782 N-N= 6.572028476671D+02 E-N=-2.775639390683D+03 KE= 6.197799262547D+02 Symmetry A' KE= 5.962481736979D+02 Symmetry A" KE= 2.353175255683D+01 Exact polarizability: 128.994 -1.359 106.167 0.000 0.000 32.896 Approx polarizability: 211.411 -5.015 198.273 0.000 0.000 51.297 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 --- -6.3236 -5.3066 -0.0008 -0.0006 0.0006 5.1099 Low frequencies --- 51.5318 60.4178 145.5317 Diagonal vibrational polarizability: 15.2671401 15.9234673 38.4439169 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 -- 51.5310 60.4171 145.5315 Red. masses -- 13.3547 12.2067 9.2977 Frc consts -- 0.0209 0.0263 0.1160 IR Inten -- 0.1446 3.1402 3.2249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 0.00 0.24 0.03 -0.13 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 0.17 0.03 -0.11 0.00 3 6 0.00 0.00 -0.03 0.00 0.00 0.06 -0.01 -0.11 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 0.05 -0.03 -0.17 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 0.06 -0.01 -0.17 0.00 6 6 0.00 0.00 -0.08 0.00 0.00 0.15 0.00 -0.17 0.00 7 1 0.00 0.00 -0.11 0.00 0.00 0.14 0.02 -0.20 0.00 8 6 0.00 0.00 0.05 0.00 0.00 -0.08 0.10 0.04 0.00 9 8 0.00 0.00 0.37 0.00 0.00 0.43 0.41 0.03 0.00 10 1 0.00 0.00 0.38 0.00 0.00 0.24 0.48 0.25 0.00 11 8 0.00 0.00 -0.14 0.00 0.00 -0.60 -0.03 0.28 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 -0.18 0.00 13 7 0.00 0.00 -0.02 0.00 0.00 -0.08 -0.14 0.06 0.00 14 8 0.00 0.00 -0.58 0.00 0.00 0.04 -0.35 0.05 0.00 15 8 0.00 0.00 0.56 0.00 0.00 -0.33 -0.04 0.24 0.00 16 1 0.00 0.00 -0.02 0.00 0.00 0.18 0.04 -0.10 0.00 17 1 0.00 0.00 -0.13 0.00 0.00 0.33 0.06 -0.13 0.00 4 5 6 A" A" A' Frequencies -- 148.6477 192.4183 280.4704 Red. masses -- 5.1359 4.7338 7.2397 Frc consts -- 0.0669 0.1033 0.3355 IR Inten -- 0.0717 1.7824 0.9256 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 0.00 0.00 -0.02 -0.16 -0.03 0.00 2 6 0.00 0.00 -0.08 0.00 0.00 0.32 -0.04 -0.20 0.00 3 6 0.00 0.00 0.19 0.00 0.00 0.22 0.10 -0.19 0.00 4 6 0.00 0.00 0.40 0.00 0.00 0.07 0.18 -0.03 0.00 5 6 0.00 0.00 0.26 0.00 0.00 -0.16 0.10 0.15 0.00 6 6 0.00 0.00 0.02 0.00 0.00 -0.33 -0.06 0.14 0.00 7 1 0.00 0.00 -0.11 0.00 0.00 -0.59 -0.14 0.27 0.00 8 6 0.00 0.00 0.03 0.00 0.00 -0.03 0.08 0.10 0.00 9 8 0.00 0.00 -0.15 0.00 0.00 0.03 -0.20 0.11 0.00 10 1 0.00 0.00 -0.37 0.00 0.00 0.21 -0.28 -0.11 0.00 11 8 0.00 0.00 -0.11 0.00 0.00 0.10 0.21 -0.12 0.00 12 1 0.00 0.00 0.54 0.00 0.00 0.09 0.35 -0.03 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.06 0.00 14 8 0.00 0.00 -0.15 0.00 0.00 -0.10 -0.28 -0.08 0.00 15 8 0.00 0.00 -0.07 0.00 0.00 -0.13 0.15 0.19 0.00 16 1 0.00 0.00 -0.28 0.00 0.00 0.52 -0.09 -0.33 0.00 17 1 0.00 0.00 -0.36 0.00 0.00 -0.05 -0.33 -0.04 0.00 7 8 9 A' A' A" Frequencies -- 350.4819 399.5839 430.6936 Red. masses -- 11.8489 7.4922 3.0430 Frc consts -- 0.8576 0.7048 0.3326 IR Inten -- 2.7564 2.8382 3.2709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.00 0.32 0.01 0.00 0.00 0.00 0.24 2 6 -0.11 0.12 0.00 0.28 0.00 0.00 0.00 0.00 -0.15 3 6 -0.15 0.11 0.00 0.01 -0.04 0.00 0.00 0.00 -0.10 4 6 -0.02 0.20 0.00 0.03 0.00 0.00 0.00 0.00 0.22 5 6 0.14 0.09 0.00 0.03 0.04 0.00 0.00 0.00 -0.16 6 6 0.03 0.10 0.00 0.29 0.01 0.00 0.00 0.00 -0.10 7 1 -0.04 0.22 0.00 0.37 -0.13 0.00 0.00 0.00 -0.14 8 6 0.27 -0.03 0.00 -0.04 0.11 0.00 0.00 0.00 -0.09 9 8 0.24 -0.03 0.00 -0.21 0.15 0.00 0.00 0.00 0.00 10 1 0.26 0.00 0.00 -0.29 -0.06 0.00 0.00 0.00 0.31 11 8 0.41 -0.24 0.00 -0.05 0.14 0.00 0.00 0.00 0.03 12 1 -0.04 0.19 0.00 0.11 0.00 0.00 0.00 0.00 0.57 13 7 -0.26 -0.03 0.00 -0.13 -0.11 0.00 0.00 0.00 -0.04 14 8 -0.14 -0.01 0.00 -0.19 -0.12 0.00 0.00 0.00 0.01 15 8 -0.38 -0.22 0.00 -0.16 -0.16 0.00 0.00 0.00 0.03 16 1 -0.08 0.20 0.00 0.35 0.16 0.00 0.00 0.00 -0.27 17 1 -0.02 0.05 0.00 0.29 0.01 0.00 0.00 0.00 0.55 10 11 12 A" A' A' Frequencies -- 465.4342 491.6896 560.0691 Red. masses -- 4.2310 9.0148 6.0438 Frc consts -- 0.5400 1.2841 1.1170 IR Inten -- 5.2463 10.3970 0.4041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.02 0.17 0.00 0.04 0.01 0.00 2 6 0.00 0.00 -0.14 0.02 0.10 0.00 -0.11 0.25 0.00 3 6 0.00 0.00 0.32 0.01 0.05 0.00 -0.10 0.16 0.00 4 6 0.00 0.00 -0.03 0.05 0.22 0.00 -0.19 0.06 0.00 5 6 0.00 0.00 -0.24 0.02 0.19 0.00 -0.05 -0.13 0.00 6 6 0.00 0.00 0.20 0.09 0.26 0.00 -0.05 -0.20 0.00 7 1 0.00 0.00 0.49 0.07 0.29 0.00 0.00 -0.27 0.00 8 6 0.00 0.00 -0.17 -0.16 -0.17 0.00 0.09 0.06 0.00 9 8 0.00 0.00 0.02 0.22 -0.24 0.00 -0.05 0.11 0.00 10 1 0.00 0.00 0.48 0.37 0.20 0.00 -0.12 -0.08 0.00 11 8 0.00 0.00 0.05 -0.26 -0.05 0.00 0.14 0.01 0.00 12 1 0.00 0.00 -0.13 0.15 0.22 0.00 -0.49 0.05 0.00 13 7 0.00 0.00 0.15 0.05 -0.18 0.00 0.10 -0.15 0.00 14 8 0.00 0.00 -0.07 -0.24 -0.22 0.00 -0.12 -0.19 0.00 15 8 0.00 0.00 -0.06 0.18 0.00 0.00 0.24 0.03 0.00 16 1 0.00 0.00 -0.45 0.03 0.12 0.00 -0.03 0.40 0.00 17 1 0.00 0.00 -0.15 -0.08 0.17 0.00 0.31 0.02 0.00 13 14 15 A" A' A" Frequencies -- 614.0652 641.2004 685.7783 Red. masses -- 1.3791 5.0998 2.5356 Frc consts -- 0.3064 1.2354 0.7026 IR Inten -- 71.9044 49.2619 5.2800 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.04 0.22 0.00 0.00 0.00 0.16 2 6 0.00 0.00 0.07 0.17 0.01 0.00 0.00 0.00 -0.12 3 6 0.00 0.00 -0.07 0.04 -0.05 0.00 0.00 0.00 0.12 4 6 0.00 0.00 0.04 -0.08 -0.21 0.00 0.00 0.00 -0.13 5 6 0.00 0.00 0.06 -0.21 0.01 0.00 0.00 0.00 0.17 6 6 0.00 0.00 0.05 -0.08 0.04 0.00 0.00 0.00 -0.13 7 1 0.00 0.00 0.02 0.06 -0.20 0.00 0.00 0.00 -0.49 8 6 0.00 0.00 -0.07 -0.16 0.10 0.00 0.00 0.00 0.09 9 8 0.00 0.00 -0.06 0.12 0.18 0.00 0.00 0.00 -0.06 10 1 0.00 0.00 0.96 0.28 0.66 0.00 0.00 0.00 0.51 11 8 0.00 0.00 -0.01 0.04 -0.25 0.00 0.00 0.00 -0.04 12 1 0.00 0.00 0.03 -0.03 -0.21 0.00 0.00 0.00 -0.42 13 7 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 0.00 0.07 14 8 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 15 8 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 16 1 0.00 0.00 0.16 0.12 -0.09 0.00 0.00 0.00 -0.43 17 1 0.00 0.00 -0.14 -0.01 0.22 0.00 0.00 0.00 0.04 16 17 18 A' A" A" Frequencies -- 688.7409 733.2764 783.7697 Red. masses -- 6.3522 3.0767 6.7935 Frc consts -- 1.7754 0.9747 2.4588 IR Inten -- 24.5688 93.7931 16.8283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.36 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 2 6 0.07 0.14 0.00 0.00 0.00 0.04 0.00 0.00 0.01 3 6 0.23 0.07 0.00 0.00 0.00 0.12 0.00 0.00 0.22 4 6 0.11 -0.21 0.00 0.00 0.00 0.03 0.00 0.00 0.00 5 6 0.03 -0.10 0.00 0.00 0.00 0.03 0.00 0.00 -0.25 6 6 -0.22 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 7 1 -0.16 -0.11 0.00 0.00 0.00 -0.39 0.00 0.00 0.54 8 6 0.13 -0.06 0.00 0.00 0.00 -0.19 0.00 0.00 0.48 9 8 -0.06 -0.15 0.00 0.00 0.00 0.06 0.00 0.00 -0.12 10 1 -0.19 -0.50 0.00 0.00 0.00 -0.28 0.00 0.00 0.37 11 8 0.02 0.15 0.00 0.00 0.00 0.06 0.00 0.00 -0.14 12 1 -0.01 -0.22 0.00 0.00 0.00 -0.38 0.00 0.00 0.14 13 7 0.05 0.03 0.00 0.00 0.00 -0.29 0.00 0.00 -0.32 14 8 -0.14 0.03 0.00 0.00 0.00 0.09 0.00 0.00 0.09 15 8 -0.05 -0.15 0.00 0.00 0.00 0.09 0.00 0.00 0.09 16 1 -0.09 -0.18 0.00 0.00 0.00 -0.49 0.00 0.00 -0.14 17 1 0.07 0.37 0.00 0.00 0.00 -0.47 0.00 0.00 0.21 19 20 21 A' A" A' Frequencies -- 799.6688 841.2268 909.8821 Red. masses -- 7.7300 1.5751 6.7907 Frc consts -- 2.9124 0.6567 3.3124 IR Inten -- 22.4675 6.5213 19.3419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.22 0.00 0.00 0.00 0.07 0.01 0.05 0.00 2 6 -0.15 0.07 0.00 0.00 0.00 0.09 -0.10 0.16 0.00 3 6 0.22 0.14 0.00 0.00 0.00 -0.09 0.15 0.06 0.00 4 6 0.19 0.08 0.00 0.00 0.00 -0.01 0.28 0.00 0.00 5 6 0.12 -0.03 0.00 0.00 0.00 -0.10 0.19 -0.06 0.00 6 6 -0.01 -0.15 0.00 0.00 0.00 0.07 -0.11 -0.16 0.00 7 1 -0.10 -0.01 0.00 0.00 0.00 -0.34 -0.16 -0.09 0.00 8 6 -0.16 0.02 0.00 0.00 0.00 0.09 -0.08 -0.01 0.00 9 8 0.02 0.17 0.00 0.00 0.00 -0.02 -0.01 0.09 0.00 10 1 0.15 0.54 0.00 0.00 0.00 0.02 0.07 0.30 0.00 11 8 -0.12 -0.13 0.00 0.00 0.00 -0.02 -0.10 -0.06 0.00 12 1 0.07 0.08 0.00 0.00 0.00 0.25 0.40 0.00 0.00 13 7 0.19 0.13 0.00 0.00 0.00 0.07 -0.22 -0.13 0.00 14 8 -0.24 0.17 0.00 0.00 0.00 -0.02 0.15 -0.20 0.00 15 8 0.01 -0.27 0.00 0.00 0.00 -0.02 -0.14 0.23 0.00 16 1 -0.20 -0.03 0.00 0.00 0.00 -0.44 -0.15 0.09 0.00 17 1 0.23 -0.22 0.00 0.00 0.00 -0.76 0.47 0.07 0.00 22 23 24 A" A" A" Frequencies -- 960.5281 977.7544 1012.7612 Red. masses -- 1.4775 1.3841 1.3303 Frc consts -- 0.8031 0.7796 0.8039 IR Inten -- 5.8007 0.8990 0.4053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.12 2 6 0.00 0.00 0.04 0.00 0.00 -0.12 0.00 0.00 -0.06 3 6 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 0.01 4 6 0.00 0.00 -0.16 0.00 0.00 -0.05 0.00 0.00 0.01 5 6 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 0.02 6 6 0.00 0.00 -0.03 0.00 0.00 0.10 0.00 0.00 -0.10 7 1 0.00 0.00 0.19 0.00 0.00 -0.59 0.00 0.00 0.62 8 6 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 -0.02 9 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.93 0.00 0.00 0.29 0.00 0.00 -0.02 13 7 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.01 14 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 1 0.00 0.00 -0.23 0.00 0.00 0.72 0.00 0.00 0.39 17 1 0.00 0.00 0.06 0.00 0.00 -0.15 0.00 0.00 -0.66 25 26 27 A' A' A' Frequencies -- 1020.7476 1098.4453 1117.2672 Red. masses -- 6.2918 1.9157 1.7249 Frc consts -- 3.8625 1.3618 1.2686 IR Inten -- 0.8807 62.3500 32.6013 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.04 -0.10 0.00 0.03 0.12 0.00 2 6 0.34 -0.19 0.00 0.02 0.08 0.00 -0.11 -0.01 0.00 3 6 -0.04 -0.03 0.00 -0.06 -0.04 0.00 -0.11 -0.10 0.00 4 6 -0.01 0.41 0.00 0.05 -0.05 0.00 0.04 0.05 0.00 5 6 0.03 -0.01 0.00 -0.08 0.09 0.00 -0.03 0.01 0.00 6 6 -0.33 -0.22 0.00 -0.11 -0.02 0.00 0.05 -0.07 0.00 7 1 -0.33 -0.24 0.00 -0.21 0.13 0.00 0.33 -0.51 0.00 8 6 0.01 -0.02 0.00 -0.02 0.09 0.00 0.01 0.00 0.00 9 8 0.00 0.02 0.00 -0.01 -0.10 0.00 0.01 0.01 0.00 10 1 0.00 0.01 0.00 0.05 0.07 0.00 -0.02 -0.08 0.00 11 8 -0.01 -0.01 0.00 0.04 0.02 0.00 0.00 0.00 0.00 12 1 0.01 0.42 0.00 0.60 -0.04 0.00 0.59 0.07 0.00 13 7 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.01 0.00 14 8 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 15 8 0.01 -0.02 0.00 0.01 -0.02 0.00 0.02 -0.02 0.00 16 1 0.34 -0.23 0.00 0.26 0.56 0.00 -0.25 -0.26 0.00 17 1 0.02 0.04 0.00 0.31 -0.09 0.00 0.24 0.13 0.00 28 29 30 A' A' A' Frequencies -- 1150.0751 1196.3646 1218.5378 Red. masses -- 3.0228 1.1532 2.0480 Frc consts -- 2.3557 0.9725 1.7916 IR Inten -- 85.6719 4.9497 197.6387 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 -0.07 -0.01 0.00 -0.02 0.08 0.00 2 6 -0.02 -0.04 0.00 0.02 0.03 0.00 -0.02 0.00 0.00 3 6 0.18 0.11 0.00 0.04 0.02 0.00 -0.10 -0.08 0.00 4 6 -0.03 0.06 0.00 0.03 0.01 0.00 0.01 -0.01 0.00 5 6 -0.14 0.09 0.00 -0.02 0.01 0.00 0.17 -0.06 0.00 6 6 0.02 -0.04 0.00 0.02 -0.04 0.00 0.03 -0.03 0.00 7 1 0.20 -0.34 0.00 0.29 -0.48 0.00 0.01 0.02 0.00 8 6 -0.05 0.17 0.00 0.00 0.01 0.00 -0.04 0.07 0.00 9 8 -0.03 -0.18 0.00 0.00 -0.01 0.00 -0.08 -0.10 0.00 10 1 0.15 0.31 0.00 0.00 -0.01 0.00 0.27 0.84 0.00 11 8 0.09 0.04 0.00 0.00 0.00 0.00 0.04 0.04 0.00 12 1 -0.21 0.06 0.00 0.11 0.01 0.00 -0.29 -0.02 0.00 13 7 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 15 8 -0.04 0.03 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 16 1 -0.30 -0.62 0.00 0.20 0.38 0.00 0.06 0.16 0.00 17 1 0.17 -0.07 0.00 -0.69 -0.04 0.00 -0.10 0.09 0.00 31 32 33 A' A' A' Frequencies -- 1317.2112 1379.2560 1394.8749 Red. masses -- 1.3376 7.6663 4.2112 Frc consts -- 1.3674 8.5926 4.8275 IR Inten -- 5.2884 3.2638 254.8809 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.30 0.01 0.00 0.05 0.05 0.00 2 6 0.04 0.04 0.00 -0.17 -0.28 0.00 -0.03 -0.03 0.00 3 6 -0.03 0.09 0.00 -0.12 0.24 0.00 -0.01 0.04 0.00 4 6 -0.05 0.00 0.00 0.31 0.04 0.00 0.05 0.01 0.00 5 6 -0.01 -0.10 0.00 -0.20 -0.29 0.00 0.06 -0.10 0.00 6 6 0.04 -0.02 0.00 -0.17 0.27 0.00 0.02 -0.03 0.00 7 1 -0.20 0.37 0.00 0.14 -0.24 0.00 -0.11 0.18 0.00 8 6 0.00 0.00 0.00 0.02 -0.05 0.00 -0.13 0.27 0.00 9 8 -0.02 0.00 0.00 -0.04 0.01 0.00 0.08 -0.05 0.00 10 1 0.05 0.20 0.00 0.07 0.30 0.00 -0.20 -0.75 0.00 11 8 0.02 0.01 0.00 0.05 0.03 0.00 -0.02 -0.06 0.00 12 1 0.65 0.02 0.00 -0.19 0.03 0.00 -0.10 0.01 0.00 13 7 0.01 0.00 0.00 0.02 0.03 0.00 -0.22 -0.14 0.00 14 8 0.00 -0.02 0.00 -0.01 -0.05 0.00 0.01 0.17 0.00 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.16 -0.06 0.00 16 1 -0.14 -0.35 0.00 0.15 0.37 0.00 -0.02 0.02 0.00 17 1 -0.44 -0.02 0.00 -0.17 -0.01 0.00 -0.30 0.04 0.00 34 35 36 A' A' A' Frequencies -- 1404.6735 1475.5514 1527.3067 Red. masses -- 5.3248 3.1299 2.5710 Frc consts -- 6.1902 4.0151 3.5335 IR Inten -- 164.5516 3.3873 13.9465 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 -0.07 0.10 0.00 0.20 0.02 0.00 2 6 -0.02 0.00 0.00 -0.09 -0.08 0.00 -0.07 0.11 0.00 3 6 -0.10 -0.06 0.00 0.22 -0.12 0.00 0.00 -0.15 0.00 4 6 0.06 0.02 0.00 -0.06 0.14 0.00 0.10 0.03 0.00 5 6 0.07 -0.09 0.00 -0.16 -0.15 0.00 -0.12 0.11 0.00 6 6 0.04 -0.04 0.00 0.14 -0.04 0.00 -0.02 -0.12 0.00 7 1 -0.12 0.22 0.00 -0.17 0.49 0.00 -0.30 0.30 0.00 8 6 -0.13 0.28 0.00 -0.01 0.00 0.00 0.04 -0.06 0.00 9 8 0.07 -0.06 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 10 1 -0.18 -0.70 0.00 0.01 0.06 0.00 0.02 0.07 0.00 11 8 -0.02 -0.06 0.00 0.04 0.02 0.00 0.01 0.01 0.00 12 1 -0.19 0.02 0.00 0.14 0.17 0.00 -0.42 0.02 0.00 13 7 0.28 0.17 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 14 8 -0.02 -0.20 0.00 0.00 0.02 0.00 0.00 0.04 0.00 15 8 -0.19 0.07 0.00 -0.04 0.01 0.00 -0.01 0.01 0.00 16 1 -0.04 -0.03 0.00 0.24 0.60 0.00 -0.22 -0.14 0.00 17 1 -0.20 0.05 0.00 0.22 0.14 0.00 -0.65 -0.01 0.00 37 38 39 A' A' A' Frequencies -- 1629.1801 1640.6793 1681.0517 Red. masses -- 8.0463 7.0009 8.2682 Frc consts -- 12.5830 11.1033 13.7665 IR Inten -- 75.7215 30.0682 105.6644 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.16 0.00 -0.29 -0.07 0.00 0.21 -0.10 0.00 2 6 -0.13 -0.28 0.00 0.19 0.21 0.00 -0.08 0.17 0.00 3 6 -0.01 0.19 0.00 -0.15 -0.08 0.00 0.22 -0.30 0.00 4 6 -0.02 -0.10 0.00 0.34 0.07 0.00 -0.23 0.11 0.00 5 6 0.02 0.26 0.00 -0.24 -0.15 0.00 0.13 -0.16 0.00 6 6 0.10 -0.29 0.00 0.15 0.01 0.00 -0.19 0.24 0.00 7 1 -0.29 0.34 0.00 0.07 0.17 0.00 0.16 -0.36 0.00 8 6 0.04 -0.02 0.00 -0.03 -0.01 0.00 -0.04 0.02 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 11 8 -0.03 -0.01 0.00 0.04 0.02 0.00 0.01 0.00 0.00 12 1 0.05 -0.10 0.00 -0.44 0.06 0.00 0.26 0.14 0.00 13 7 -0.20 0.35 0.00 -0.17 0.20 0.00 -0.19 0.32 0.00 14 8 0.02 -0.21 0.00 0.01 -0.10 0.00 0.03 -0.15 0.00 15 8 0.16 -0.09 0.00 0.12 -0.07 0.00 0.12 -0.09 0.00 16 1 0.19 0.35 0.00 -0.09 -0.36 0.00 -0.22 -0.05 0.00 17 1 -0.10 0.18 0.00 0.32 -0.05 0.00 -0.27 -0.13 0.00 40 41 42 A' A' A' Frequencies -- 1827.4291 3213.1509 3233.9065 Red. masses -- 10.1183 1.0893 1.0933 Frc consts -- 19.9086 6.6264 6.7365 IR Inten -- 295.9348 5.7694 2.0530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 2 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 3 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.10 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.03 0.00 -0.02 -0.02 0.00 -0.07 -0.04 0.00 7 1 0.06 -0.02 0.00 0.28 0.17 0.00 0.80 0.49 0.00 8 6 0.65 0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.15 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.39 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 13 7 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.02 0.00 -0.13 0.07 0.00 0.08 -0.04 0.00 17 1 0.04 -0.01 0.00 0.04 -0.93 0.00 -0.02 0.31 0.00 43 44 45 A' A' A' Frequencies -- 3253.9415 3271.0666 3699.7574 Red. masses -- 1.0928 1.0913 1.0643 Frc consts -- 6.8174 6.8795 8.5831 IR Inten -- 1.9231 7.4935 87.0658 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.94 -0.35 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.03 1.00 0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.88 -0.44 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.16 0.00 0.00 -0.01 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 7 and mass 14.00307 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 167.02186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 955.605781 3006.933667 3962.539448 X 0.999811 -0.019439 0.000000 Y 0.019439 0.999811 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) 0.09064 0.02880 0.02186 Rotational constants (GHZ): 1.88858 0.60019 0.45545 Zero-point vibrational energy 310886.1 (Joules/Mol) 74.30356 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.14 86.93 209.39 213.87 276.85 (Kelvin) 403.53 504.26 574.91 619.67 669.66 707.43 805.81 883.50 922.54 986.68 990.94 1055.02 1127.67 1150.54 1210.34 1309.12 1381.98 1406.77 1457.14 1468.63 1580.42 1607.50 1654.70 1721.30 1753.20 1895.17 1984.44 2006.91 2021.01 2122.99 2197.45 2344.02 2360.57 2418.66 2629.26 4623.00 4652.86 4681.69 4706.33 5323.12 Zero-point correction= 0.118410 (Hartree/Particle) Thermal correction to Energy= 0.128032 Thermal correction to Enthalpy= 0.128976 Thermal correction to Gibbs Free Energy= 0.082139 Sum of electronic and zero-point Energies= -625.202863 Sum of electronic and thermal Energies= -625.193241 Sum of electronic and thermal Enthalpies= -625.192297 Sum of electronic and thermal Free Energies= -625.239134 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.341 35.769 98.577 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.247 Rotational 0.889 2.981 30.810 Vibrational 78.564 29.807 26.520 Vibration 1 0.596 1.977 4.758 Vibration 2 0.597 1.973 4.444 Vibration 3 0.617 1.908 2.730 Vibration 4 0.618 1.904 2.689 Vibration 5 0.634 1.850 2.204 Vibration 6 0.680 1.710 1.531 Vibration 7 0.727 1.574 1.164 Vibration 8 0.766 1.471 0.964 Vibration 9 0.792 1.403 0.856 Vibration 10 0.823 1.327 0.750 Vibration 11 0.847 1.268 0.679 Vibration 12 0.916 1.118 0.524 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.165531D-37 -37.781121 -86.994246 Total V=0 0.482725D+17 16.683699 38.415638 Vib (Bot) 0.161521D-51 -51.791771 -119.254960 Vib (Bot) 1 0.401102D+01 0.603255 1.389046 Vib (Bot) 2 0.341779D+01 0.533745 1.228994 Vib (Bot) 3 0.139507D+01 0.144596 0.332946 Vib (Bot) 4 0.136462D+01 0.135012 0.310877 Vib (Bot) 5 0.103921D+01 0.016704 0.038463 Vib (Bot) 6 0.685327D+00 -0.164102 -0.377858 Vib (Bot) 7 0.526252D+00 -0.278806 -0.641975 Vib (Bot) 8 0.446191D+00 -0.350479 -0.807009 Vib (Bot) 9 0.404335D+00 -0.393259 -0.905512 Vib (Bot) 10 0.363793D+00 -0.439146 -1.011171 Vib (Bot) 11 0.336719D+00 -0.472732 -1.088506 Vib (Bot) 12 0.277487D+00 -0.556757 -1.281981 Vib (Bot) 13 0.239642D+00 -0.620437 -1.428609 Vib (V=0) 0.471031D+03 2.673050 6.154925 Vib (V=0) 1 0.454207D+01 0.657253 1.513382 Vib (V=0) 2 0.395417D+01 0.597055 1.374770 Vib (V=0) 3 0.198197D+01 0.297096 0.684089 Vib (V=0) 4 0.195334D+01 0.290777 0.669540 Vib (V=0) 5 0.165324D+01 0.218336 0.502737 Vib (V=0) 6 0.134834D+01 0.129798 0.298871 Vib (V=0) 7 0.122591D+01 0.088458 0.203681 Vib (V=0) 8 0.117014D+01 0.068237 0.157122 Vib (V=0) 9 0.114303D+01 0.058057 0.133682 Vib (V=0) 10 0.111834D+01 0.048574 0.111846 Vib (V=0) 11 0.110281D+01 0.042501 0.097861 Vib (V=0) 12 0.107184D+01 0.030129 0.069375 Vib (V=0) 13 0.105446D+01 0.023031 0.053031 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.848428D+08 7.928615 18.256311 Rotational 0.120791D+07 6.082035 14.004402 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002006 0.000000000 -0.000016719 2 6 0.000003512 0.000000000 0.000018189 3 6 -0.000031675 0.000000000 -0.000005115 4 6 0.000021777 0.000000000 0.000014932 5 6 -0.000015847 0.000000000 -0.000024252 6 6 -0.000005030 0.000000000 0.000010112 7 1 0.000008283 0.000000000 -0.000001807 8 6 0.000029370 0.000000000 -0.000023386 9 8 -0.000028107 0.000000000 -0.000020895 10 1 0.000023822 0.000000000 -0.000001683 11 8 0.000009435 0.000000000 0.000044468 12 1 -0.000010485 0.000000000 -0.000005153 13 7 0.000091687 0.000000000 -0.000022441 14 8 -0.000031620 0.000000000 0.000004238 15 8 -0.000064241 0.000000000 0.000036896 16 1 -0.000001683 0.000000000 -0.000006384 17 1 0.000002807 0.000000000 -0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091687 RMS 0.000021815 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071858 RMS 0.000013369 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 --- 0.00347 0.00459 0.01684 0.01796 0.01850 Eigenvalues --- 0.01987 0.02097 0.02173 0.02471 0.02659 Eigenvalues --- 0.02793 0.02863 0.06613 0.10865 0.11280 Eigenvalues --- 0.11303 0.11657 0.12531 0.15393 0.17419 Eigenvalues --- 0.18686 0.19375 0.20545 0.22895 0.23973 Eigenvalues --- 0.24419 0.25895 0.29236 0.34498 0.36092 Eigenvalues --- 0.36428 0.37019 0.37399 0.38443 0.39398 Eigenvalues --- 0.41937 0.43811 0.45268 0.47261 0.47692 Eigenvalues --- 0.49964 0.51753 0.61389 0.78118 0.87729 Angle between quadratic step and forces= 27.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.19D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63470 0.00001 0.00000 0.00004 0.00004 2.63473 R2 2.63376 0.00000 0.00000 0.00000 0.00000 2.63375 R3 2.05125 0.00000 0.00000 -0.00001 -0.00001 2.05124 R4 2.63457 0.00000 0.00000 -0.00002 -0.00002 2.63455 R5 2.04674 0.00000 0.00000 -0.00001 -0.00001 2.04673 R6 2.62846 0.00003 0.00000 0.00006 0.00006 2.62851 R7 2.78674 0.00002 0.00000 0.00004 0.00004 2.78679 R8 2.64192 0.00003 0.00000 0.00005 0.00005 2.64196 R9 2.04443 -0.00001 0.00000 -0.00003 -0.00003 2.04440 R10 2.64945 0.00000 0.00000 -0.00001 -0.00001 2.64944 R11 2.81670 0.00003 0.00000 0.00009 0.00009 2.81680 R12 2.05018 0.00000 0.00000 0.00001 0.00001 2.05019 R13 2.55853 -0.00002 0.00000 -0.00007 -0.00007 2.55846 R14 2.29333 -0.00004 0.00000 -0.00005 -0.00005 2.29328 R15 1.84295 0.00002 0.00000 0.00004 0.00004 1.84298 R16 2.32357 -0.00002 0.00000 -0.00006 -0.00006 2.32351 R17 2.32457 0.00007 0.00000 0.00012 0.00012 2.32469 A1 2.09669 0.00000 0.00000 0.00001 0.00001 2.09670 A2 2.08995 0.00000 0.00000 -0.00001 -0.00001 2.08994 A3 2.09654 0.00000 0.00000 0.00001 0.00001 2.09654 A4 2.07073 0.00000 0.00000 -0.00001 -0.00001 2.07072 A5 2.12827 0.00000 0.00000 -0.00003 -0.00003 2.12824 A6 2.08419 0.00000 0.00000 0.00004 0.00004 2.08423 A7 2.13591 -0.00001 0.00000 0.00000 0.00000 2.13591 A8 2.07420 0.00000 0.00000 0.00001 0.00001 2.07421 A9 2.07307 0.00001 0.00000 -0.00001 -0.00001 2.07306 A10 2.06607 0.00000 0.00000 0.00001 0.00001 2.06608 A11 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A12 2.12163 0.00000 0.00000 -0.00001 -0.00001 2.12162 A13 2.09611 -0.00001 0.00000 -0.00003 -0.00003 2.09608 A14 2.12872 0.00001 0.00000 0.00001 0.00001 2.12874 A15 2.05835 0.00000 0.00000 0.00002 0.00002 2.05837 A16 2.10085 0.00001 0.00000 0.00003 0.00003 2.10088 A17 2.11517 0.00000 0.00000 0.00003 0.00003 2.11520 A18 2.06716 -0.00001 0.00000 -0.00006 -0.00006 2.06711 A19 1.96923 0.00002 0.00000 0.00003 0.00003 1.96926 A20 2.17205 0.00000 0.00000 -0.00001 -0.00001 2.17204 A21 2.14190 -0.00002 0.00000 -0.00002 -0.00002 2.14188 A22 1.85208 0.00002 0.00000 0.00010 0.00010 1.85218 A23 2.05290 0.00002 0.00000 0.00008 0.00008 2.05298 A24 2.05105 0.00000 0.00000 -0.00004 -0.00004 2.05101 A25 2.17924 -0.00002 0.00000 -0.00005 -0.00005 2.17919 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000218 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-1.413600D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3942 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3937 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0855 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3942 -DE/DX = 0.0 ! ! R5 R(2,16) 1.0831 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3909 -DE/DX = 0.0 ! ! R7 R(3,13) 1.4747 -DE/DX = 0.0 ! ! R8 R(4,5) 1.398 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0819 -DE/DX = 0.0 ! ! R10 R(5,6) 1.402 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4905 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3539 -DE/DX = 0.0 ! ! R14 R(8,11) 1.2136 -DE/DX = 0.0 ! ! R15 R(9,10) 0.9752 -DE/DX = 0.0 ! ! R16 R(13,14) 1.2296 -DE/DX = 0.0 ! ! R17 R(13,15) 1.2301 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.1318 -DE/DX = 0.0 ! ! A2 A(2,1,17) 119.7456 -DE/DX = 0.0 ! ! A3 A(6,1,17) 120.1227 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.6438 -DE/DX = 0.0 ! ! A5 A(1,2,16) 121.9407 -DE/DX = 0.0 ! ! A6 A(3,2,16) 119.4154 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.3789 -DE/DX = 0.0 ! ! A8 A(2,3,13) 118.8429 -DE/DX = 0.0 ! ! A9 A(4,3,13) 118.7781 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.3771 -DE/DX = 0.0 ! ! A11 A(3,4,12) 120.0627 -DE/DX = 0.0 ! ! A12 A(5,4,12) 121.5602 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0983 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.9669 -DE/DX = 0.0 ! ! A15 A(6,5,8) 117.9348 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.3701 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.1902 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.4397 -DE/DX = 0.0 ! ! A19 A(5,8,9) 112.8287 -DE/DX = 0.0 ! ! A20 A(5,8,11) 124.4495 -DE/DX = 0.0 ! ! A21 A(9,8,11) 122.7218 -DE/DX = 0.0 ! ! A22 A(8,9,10) 106.1161 -DE/DX = 0.0 ! ! A23 A(3,13,14) 117.6224 -DE/DX = 0.0 ! ! A24 A(3,13,15) 117.5165 -DE/DX = 0.0 ! ! A25 A(14,13,15) 124.8611 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 180.0 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(17,1,2,16) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(17,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D11 D(16,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(16,2,3,13) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 180.0 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,13,14) 180.0 -DE/DX = 0.0 ! ! D18 D(2,3,13,15) 0.0 -DE/DX = 0.0 ! ! D19 D(4,3,13,14) 0.0 -DE/DX = 0.0 ! ! D20 D(4,3,13,15) 180.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(12,4,5,8) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,8,11) 180.0 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(6,5,8,11) 0.0 -DE/DX = 0.0 ! ! D33 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D34 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C7H5N1O4\BESSELMAN\26-Jun-20 18\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C7H5O4N meta nitrobenzoic acid\\0,1\C,0.0672539842,0.,0.02224226 95\C,0.0446024525,0.,1.4162805406\C,1.2571154228,0.,2.1043764298\C,2.4 84695045,0.,1.450386041\C,2.4927639484,0.,0.0523678665\C,1.283856443,0 .,-0.6577176904\H,1.3215171739,0.,-1.7419728426\C,3.7617990752,0.,-0.7 294535275\O,4.8635611239,0.,0.0574452973\H,5.6283965273,0.,-0.54764208 07\O,3.8213638636,0.,-1.9415695043\H,3.4032597421,0.,2.0219404784\N,1. 2382812641,0.,3.5789377991\O,2.3203463218,0.,4.1628899462\O,0.14015571 26,0.,4.1332729645\H,-0.8836896012,0.,1.9742714244\H,-0.8663207026,0., -0.5315554119\\Version=EM64L-G09RevD.01\State=1-A'\HF=-625.3212729\RMS 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WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 9 minutes 14.2 seconds. File lengths (MBytes): RWF= 80 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jun 26 16:14:01 2018.