Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262243/Gau-5360.inp" -scrdir="/scratch/webmo-1704971/262243/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5362. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- C7H5O4N o-nitrobenzoic acid 1 ----------------------------- 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 H 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 C 3 B9 4 A8 5 D7 0 O 10 B10 3 A9 4 D8 0 H 11 B11 10 A10 3 D9 0 O 10 B12 3 A11 4 D10 0 N 2 B13 1 A12 6 D11 0 O 14 B14 2 A13 1 D12 0 O 14 B15 2 A14 1 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.09 B8 1.09 B9 1.54 B10 1.5 B11 1.05 B12 1.275 B13 1.52 B14 1.258 B15 1.48 B16 1.09 A1 120.00002 A2 119.99996 A3 120.00003 A4 119.99996 A5 119.99996 A6 119.99997 A7 119.99997 A8 120.00003 A9 119.99999 A10 119.99994 A11 120. A12 119.99997 A13 120.00002 A14 119.99997 A15 119.99999 D1 0. D2 0. D3 0. D4 -179.99997 D5 -179.99998 D6 -179.99995 D7 -179.99999 D8 179.99999 D9 -179.99998 D10 0.00001 D11 180. D12 -150.00001 D13 30. D14 -179.99999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,17) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,14) 1.52 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,10) 1.54 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,9) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(10,11) 1.5 estimate D2E/DX2 ! ! R14 R(10,13) 1.275 estimate D2E/DX2 ! ! R15 R(11,12) 1.05 estimate D2E/DX2 ! ! R16 R(14,15) 1.258 estimate D2E/DX2 ! ! R17 R(14,16) 1.48 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,17) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,17) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,14) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,14) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,9) 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(3,10,11) 120.0 estimate D2E/DX2 ! ! A20 A(3,10,13) 120.0 estimate D2E/DX2 ! ! A21 A(11,10,13) 120.0 estimate D2E/DX2 ! ! A22 A(10,11,12) 119.9999 estimate D2E/DX2 ! ! A23 A(2,14,15) 120.0 estimate D2E/DX2 ! ! A24 A(2,14,16) 120.0 estimate D2E/DX2 ! ! A25 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 180.0 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -180.0 estimate D2E/DX2 ! ! D4 D(17,1,2,14) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -180.0 estimate D2E/DX2 ! ! D7 D(17,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(17,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(14,2,3,4) -180.0 estimate D2E/DX2 ! ! D12 D(14,2,3,10) 0.0 estimate D2E/DX2 ! ! D13 D(1,2,14,15) -150.0 estimate D2E/DX2 ! ! D14 D(1,2,14,16) 30.0 estimate D2E/DX2 ! ! D15 D(3,2,14,15) 30.0 estimate D2E/DX2 ! ! D16 D(3,2,14,16) -150.0 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D19 D(10,3,4,5) -180.0 estimate D2E/DX2 ! ! D20 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D21 D(2,3,10,11) 0.0 estimate D2E/DX2 ! ! D22 D(2,3,10,13) -180.0 estimate D2E/DX2 ! ! D23 D(4,3,10,11) 180.0 estimate D2E/DX2 ! ! D24 D(4,3,10,13) 0.0 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D26 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D27 D(9,4,5,6) -179.9999 estimate D2E/DX2 ! ! D28 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D30 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D31 D(8,5,6,1) -180.0 estimate D2E/DX2 ! ! D32 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D33 D(3,10,11,12) -180.0 estimate D2E/DX2 ! ! D34 D(13,10,11,12) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 86 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424501 3 6 0 1.233653 0.000000 2.136751 4 6 0 2.467306 0.000000 1.424501 5 6 0 2.467306 -0.000000 0.000001 6 6 0 1.233653 0.000000 -0.712249 7 1 0 1.233653 0.000001 -1.802249 8 1 0 3.411274 0.000000 -0.544999 9 1 0 3.411274 0.000001 1.969501 10 6 0 1.233653 0.000000 3.676751 11 8 0 -0.065386 0.000001 4.426751 12 1 0 -0.065385 0.000001 5.476751 13 8 0 2.337834 0.000001 4.314251 14 7 0 -1.316359 0.000000 2.184500 15 8 0 -1.389340 0.544730 3.316095 16 8 0 -2.512217 -0.640859 1.593211 17 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424501 0.000000 3 C 2.467307 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424499 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184033 3.454535 3.939000 3.454535 2.184034 8 H 3.454535 3.939000 3.454536 2.184034 1.090000 9 H 3.939000 3.454535 2.184034 1.090000 2.184033 10 C 3.878195 2.567982 1.540000 2.567982 3.878194 11 O 4.427234 3.002962 2.632793 3.927853 5.100063 12 H 5.477141 4.052778 3.583727 4.778625 6.034013 13 O 4.906957 3.717005 2.441459 2.892649 4.316192 14 N 2.550459 1.520000 2.550459 3.859238 4.369000 15 O 3.636411 2.409383 2.927059 4.329963 5.115362 16 O 3.043067 2.598153 3.838968 5.023426 5.267321 17 H 1.090000 2.184035 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 2.184034 2.514500 0.000000 9 H 3.454535 4.355241 2.514499 0.000000 10 C 4.389000 5.479000 4.750285 2.767081 0.000000 11 O 5.300644 6.363014 6.066750 4.257375 1.500000 12 H 6.323861 7.394007 6.953318 4.938417 2.219797 13 O 5.146350 6.215367 4.976402 2.578784 1.274999 14 N 3.859238 4.732519 5.459000 4.732519 2.954551 15 O 4.837808 5.777047 6.184713 5.015570 2.703127 16 O 4.444929 5.096214 6.330118 5.969928 4.333980 17 H 2.184034 2.514500 4.355242 5.029000 4.750285 11 12 13 14 15 11 O 0.000000 12 H 1.050000 0.000000 13 O 2.405852 2.669620 0.000000 14 N 2.567610 3.521910 4.229535 0.000000 15 O 1.811944 2.591914 3.896777 1.258000 0.000000 16 O 3.798241 4.634606 5.598014 1.480000 2.373774 17 H 5.048783 6.085506 5.863663 2.754786 3.924683 16 17 16 O 0.000000 17 H 2.728012 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.540175 -1.422734 0.094714 2 6 0 -0.320265 -0.688833 0.045619 3 6 0 -0.347151 0.733795 -0.022249 4 6 0 -1.593948 1.422522 -0.041021 5 6 0 -2.813857 0.688623 0.008074 6 6 0 -2.786971 -0.734006 0.075942 7 1 0 -3.720423 -1.295572 0.113509 8 1 0 -3.767882 1.215624 -0.006290 9 1 0 -1.614521 2.511090 -0.092952 10 6 0 0.971670 1.527200 -0.075325 11 8 0 2.284549 0.801968 -0.055557 12 1 0 3.183745 1.342928 -0.091745 13 8 0 0.947606 2.800524 -0.136069 14 7 0 1.010118 -1.423735 0.065650 15 8 0 2.023076 -0.877119 0.573282 16 8 0 1.113775 -2.782376 -0.512061 17 1 0 -1.519602 -2.511302 0.146645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1785462 0.9868060 0.5489984 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 378 symmetry adapted cartesian basis functions of A symmetry. There are 354 symmetry adapted basis functions of A symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 664.4419666933 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.42D-06 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -625.354878589 A.U. after 19 cycles NFock= 19 Conv=0.30D-08 -V/T= 2.0058 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20333 -19.19254 -19.15674 -19.13771 -14.53265 Alpha occ. eigenvalues -- -10.36598 -10.28835 -10.26575 -10.23997 -10.23782 Alpha occ. eigenvalues -- -10.23690 -10.23539 -1.17825 -1.08039 -1.02022 Alpha occ. eigenvalues -- -0.95121 -0.90770 -0.82488 -0.80456 -0.73145 Alpha occ. eigenvalues -- -0.69078 -0.63823 -0.62001 -0.58405 -0.55232 Alpha occ. eigenvalues -- -0.52583 -0.51573 -0.50060 -0.48353 -0.48106 Alpha occ. eigenvalues -- -0.47466 -0.45260 -0.42389 -0.41999 -0.40586 Alpha occ. eigenvalues -- -0.39030 -0.35463 -0.32147 -0.31433 -0.30674 Alpha occ. eigenvalues -- -0.29766 -0.27840 -0.25479 Alpha virt. eigenvalues -- -0.13141 -0.09949 -0.05441 -0.02459 -0.01620 Alpha virt. eigenvalues -- -0.00958 0.01179 0.01850 0.02061 0.03803 Alpha virt. eigenvalues -- 0.04031 0.04913 0.06078 0.06472 0.07051 Alpha virt. eigenvalues -- 0.07758 0.07886 0.09168 0.09475 0.11041 Alpha virt. eigenvalues -- 0.11473 0.11629 0.12442 0.12949 0.13533 Alpha virt. eigenvalues -- 0.14138 0.14405 0.15943 0.16675 0.16789 Alpha virt. eigenvalues -- 0.17072 0.17892 0.18293 0.18604 0.19388 Alpha virt. eigenvalues -- 0.19813 0.20079 0.20768 0.20981 0.21747 Alpha virt. eigenvalues -- 0.21881 0.22700 0.23261 0.24054 0.24432 Alpha virt. eigenvalues -- 0.24990 0.25335 0.26153 0.26680 0.27399 Alpha virt. eigenvalues -- 0.28101 0.28316 0.28789 0.29263 0.30475 Alpha virt. eigenvalues -- 0.31075 0.32064 0.33026 0.34378 0.35175 Alpha virt. eigenvalues -- 0.35752 0.38687 0.39133 0.40594 0.40957 Alpha virt. eigenvalues -- 0.42657 0.43631 0.45794 0.46056 0.47703 Alpha virt. eigenvalues -- 0.48110 0.49614 0.49890 0.50462 0.51043 Alpha virt. eigenvalues -- 0.51958 0.52540 0.55628 0.55936 0.56131 Alpha virt. eigenvalues -- 0.57151 0.58396 0.59660 0.60672 0.60968 Alpha virt. eigenvalues -- 0.61576 0.62680 0.64588 0.65580 0.66558 Alpha virt. eigenvalues -- 0.67235 0.69686 0.71131 0.72157 0.72963 Alpha virt. eigenvalues -- 0.74347 0.74667 0.76008 0.76608 0.77227 Alpha virt. eigenvalues -- 0.78021 0.79242 0.81315 0.82253 0.84573 Alpha virt. eigenvalues -- 0.86496 0.87881 0.90041 0.90972 0.93750 Alpha virt. eigenvalues -- 0.94959 0.97752 0.99598 1.00192 1.00756 Alpha virt. eigenvalues -- 1.01833 1.03498 1.04486 1.06245 1.08482 Alpha virt. eigenvalues -- 1.11171 1.11759 1.12244 1.12858 1.13409 Alpha virt. eigenvalues -- 1.14291 1.14716 1.18191 1.18595 1.19271 Alpha virt. eigenvalues -- 1.21524 1.21769 1.22123 1.23238 1.24302 Alpha virt. eigenvalues -- 1.24800 1.26776 1.27535 1.28236 1.30503 Alpha virt. eigenvalues -- 1.32539 1.33611 1.35823 1.37450 1.41454 Alpha virt. eigenvalues -- 1.42257 1.43851 1.46063 1.46881 1.48596 Alpha virt. eigenvalues -- 1.49586 1.49946 1.51533 1.53502 1.55829 Alpha virt. eigenvalues -- 1.57035 1.58979 1.63001 1.63793 1.65052 Alpha virt. eigenvalues -- 1.67512 1.68931 1.70698 1.71643 1.73120 Alpha virt. eigenvalues -- 1.76465 1.76963 1.78096 1.81015 1.81657 Alpha virt. eigenvalues -- 1.84585 1.89013 1.89432 1.92795 1.94280 Alpha virt. eigenvalues -- 1.97615 2.00302 2.05702 2.10210 2.13240 Alpha virt. eigenvalues -- 2.17444 2.20125 2.23226 2.24396 2.27569 Alpha virt. eigenvalues -- 2.31653 2.39869 2.41106 2.47126 2.51910 Alpha virt. eigenvalues -- 2.54828 2.56879 2.57036 2.58921 2.59990 Alpha virt. eigenvalues -- 2.63219 2.64499 2.67069 2.70850 2.71586 Alpha virt. eigenvalues -- 2.74635 2.75133 2.78512 2.79500 2.81093 Alpha virt. eigenvalues -- 2.84254 2.85887 2.86817 2.97506 3.02985 Alpha virt. eigenvalues -- 3.04024 3.08895 3.09837 3.12062 3.14261 Alpha virt. eigenvalues -- 3.21604 3.22321 3.26159 3.26707 3.29585 Alpha virt. eigenvalues -- 3.29847 3.31771 3.32862 3.34740 3.35765 Alpha virt. eigenvalues -- 3.40587 3.41622 3.45044 3.45350 3.48879 Alpha virt. eigenvalues -- 3.51230 3.52341 3.53630 3.54039 3.54533 Alpha virt. eigenvalues -- 3.55712 3.58496 3.63510 3.65951 3.68458 Alpha virt. eigenvalues -- 3.69086 3.70718 3.71615 3.76389 3.78855 Alpha virt. eigenvalues -- 3.83138 3.84512 3.88531 3.89912 3.94962 Alpha virt. eigenvalues -- 3.97381 3.99695 4.06497 4.11090 4.26507 Alpha virt. eigenvalues -- 4.30440 4.42494 4.51337 4.55334 4.67638 Alpha virt. eigenvalues -- 4.71243 4.85143 4.88987 4.95825 4.96903 Alpha virt. eigenvalues -- 5.01102 5.01710 5.05190 5.05484 5.11634 Alpha virt. eigenvalues -- 5.12937 5.18986 5.28614 5.36381 5.38385 Alpha virt. eigenvalues -- 5.58368 5.68880 5.88203 6.03461 6.69687 Alpha virt. eigenvalues -- 6.73710 6.76634 6.80076 6.81699 6.82349 Alpha virt. eigenvalues -- 6.85822 6.90139 6.92301 6.94467 6.97960 Alpha virt. eigenvalues -- 7.02497 7.05389 7.11621 7.20673 7.22528 Alpha virt. eigenvalues -- 7.25245 7.31778 7.41151 7.56944 23.61408 Alpha virt. eigenvalues -- 23.77744 23.87400 23.91864 23.98551 24.03867 Alpha virt. eigenvalues -- 24.07073 35.46077 49.89739 49.93741 49.94749 Alpha virt. eigenvalues -- 49.97831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 16.728887 -3.978705 -2.257916 -5.202855 1.667728 -1.899097 2 C -3.978705 19.182313 -5.719492 -2.304076 -0.229602 0.299795 3 C -2.257916 -5.719492 14.175503 -0.760144 0.191206 -0.732104 4 C -5.202855 -2.304076 -0.760144 16.374684 -2.398271 1.706568 5 C 1.667728 -0.229602 0.191206 -2.398271 6.506471 -0.268990 6 C -1.899097 0.299795 -0.732104 1.706568 -0.268990 6.734542 7 H -0.025056 0.006511 0.014641 -0.001638 -0.055017 0.400378 8 H 0.020408 -0.014097 0.036489 -0.065175 0.423648 -0.062063 9 H -0.000216 0.002238 -0.050003 0.414940 -0.053227 0.020938 10 C 0.547780 -0.397348 -0.163357 -0.974910 0.113386 -0.053420 11 O -0.185642 -0.596121 0.632283 0.143851 0.000413 0.009597 12 H 0.018550 0.106664 -0.153411 -0.031816 0.004615 -0.000745 13 O 0.013654 -0.002421 0.052367 -0.183604 0.074678 -0.006507 14 N -0.732181 -0.081899 0.426250 0.357464 -0.040559 0.106655 15 O 0.550089 0.120745 -0.499797 -0.175728 0.024594 -0.029166 16 O -0.072693 -0.111621 0.132058 -0.024844 -0.002222 0.050345 17 H 0.507308 -0.136020 0.013335 -0.006325 0.022146 -0.056873 7 8 9 10 11 12 1 C -0.025056 0.020408 -0.000216 0.547780 -0.185642 0.018550 2 C 0.006511 -0.014097 0.002238 -0.397348 -0.596121 0.106664 3 C 0.014641 0.036489 -0.050003 -0.163357 0.632283 -0.153411 4 C -0.001638 -0.065175 0.414940 -0.974910 0.143851 -0.031816 5 C -0.055017 0.423648 -0.053227 0.113386 0.000413 0.004615 6 C 0.400378 -0.062063 0.020938 -0.053420 0.009597 -0.000745 7 H 0.549803 -0.003845 -0.000274 0.001478 -0.000002 0.000000 8 H -0.003845 0.550680 -0.003803 0.002389 0.000009 -0.000000 9 H -0.000274 -0.003803 0.507171 0.004396 0.000520 -0.000005 10 C 0.001478 0.002389 0.004396 5.743703 0.086822 0.071046 11 O -0.000002 0.000009 0.000520 0.086822 8.470359 0.160025 12 H 0.000000 -0.000000 -0.000005 0.071046 0.160025 0.480527 13 O 0.000005 -0.000022 0.007406 0.406561 -0.048434 -0.001855 14 N -0.000367 0.000260 0.000031 -0.298856 0.268830 -0.035591 15 O 0.000068 -0.000007 0.000014 0.171772 -0.546443 0.056322 16 O 0.000041 -0.000000 0.000033 0.032744 -0.003541 -0.000268 17 H -0.004068 -0.000253 0.000050 0.002014 0.000116 -0.000000 13 14 15 16 17 1 C 0.013654 -0.732181 0.550089 -0.072693 0.507308 2 C -0.002421 -0.081899 0.120745 -0.111621 -0.136020 3 C 0.052367 0.426250 -0.499797 0.132058 0.013335 4 C -0.183604 0.357464 -0.175728 -0.024844 -0.006325 5 C 0.074678 -0.040559 0.024594 -0.002222 0.022146 6 C -0.006507 0.106655 -0.029166 0.050345 -0.056873 7 H 0.000005 -0.000367 0.000068 0.000041 -0.004068 8 H -0.000022 0.000260 -0.000007 -0.000000 -0.000253 9 H 0.007406 0.000031 0.000014 0.000033 0.000050 10 C 0.406561 -0.298856 0.171772 0.032744 0.002014 11 O -0.048434 0.268830 -0.546443 -0.003541 0.000116 12 H -0.001855 -0.035591 0.056322 -0.000268 -0.000000 13 O 8.134084 0.005030 0.000565 -0.000052 0.000006 14 N 0.005030 7.086912 -0.030156 0.284266 0.002558 15 O 0.000565 -0.030156 8.318156 -0.044728 -0.001148 16 O -0.000052 0.284266 -0.044728 7.991921 0.003688 17 H 0.000006 0.002558 -0.001148 0.003688 0.498906 Mulliken charges: 1 1 C 0.299958 2 C -0.146866 3 C 0.662091 4 C -0.868122 5 C 0.019001 6 C -0.219853 7 H 0.117342 8 H 0.115385 9 H 0.149791 10 C 0.703799 11 O -0.392642 12 H 0.325943 13 O -0.451463 14 N -0.318647 15 O 0.084848 16 O -0.235127 17 H 0.154561 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.454519 2 C -0.146866 3 C 0.662091 4 C -0.718331 5 C 0.134386 6 C -0.102511 10 C 0.703799 11 O -0.066699 13 O -0.451463 14 N -0.318647 15 O 0.084848 16 O -0.235127 Electronic spatial extent (au): = 1923.1601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1580 Y= 2.2660 Z= 0.7759 Tot= 4.7985 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.3807 YY= -82.2066 ZZ= -71.0367 XY= 7.5040 XZ= 0.0103 YZ= -2.5284 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.1607 YY= -13.6653 ZZ= -2.4954 XY= 7.5040 XZ= 0.0103 YZ= -2.5284 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.4738 YYY= 1.5708 ZZZ= 1.1057 XYY= -25.6442 XXY= 22.2884 XXZ= -0.3730 XZZ= 13.1707 YZZ= 1.7958 YYZ= 9.6321 XYZ= -0.6848 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1033.2154 YYYY= -1209.8886 ZZZZ= -95.5280 XXXY= 77.5191 XXXZ= -3.7262 YYYX= 15.8970 YYYZ= -16.2670 ZZZX= 4.1907 ZZZY= -2.0815 XXYY= -370.0215 XXZZ= -254.4108 YYZZ= -198.9851 XXYZ= -4.0310 YYXZ= 8.1047 ZZXY= 1.8141 N-N= 6.644419666933D+02 E-N=-2.792649038859D+03 KE= 6.217273663941D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.011507877 -0.001578870 0.009529924 2 6 -0.007060680 0.000481064 -0.011777035 3 6 -0.024051214 0.001813187 0.018379980 4 6 -0.015051662 0.000078297 -0.013695963 5 6 -0.022352037 -0.000058572 0.014720357 6 6 -0.000270607 0.000183470 0.028384204 7 1 -0.001334155 0.000227123 0.005632146 8 1 -0.004322908 -0.000128890 0.003712018 9 1 -0.007342590 -0.000257041 -0.000295300 10 6 0.060709955 -0.001031714 0.078567303 11 8 0.106929970 -0.035176273 0.065305229 12 1 0.025002275 -0.003533157 -0.054510738 13 8 -0.089002366 0.000500073 -0.048786721 14 7 -0.088528801 -0.010876020 -0.000535767 15 8 -0.052560927 0.010070297 -0.138322322 16 8 0.104118397 0.039851626 0.037795059 17 1 0.003609471 -0.000564599 0.005897625 ------------------------------------------------------------------- Cartesian Forces: Max 0.138322322 RMS 0.041528500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.313252091 RMS 0.076429109 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 --- 0.22492 0.24485 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 0.38497 0.38661 0.39877 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.74644 0.80350 RFO step: Lambda=-5.49185432D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.22384567 RMS(Int)= 0.01209411 Iteration 2 RMS(Cart)= 0.01795143 RMS(Int)= 0.00024960 Iteration 3 RMS(Cart)= 0.00011232 RMS(Int)= 0.00024583 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69192 -0.01958 0.00000 -0.00733 -0.00735 2.68457 R2 2.69191 -0.05240 0.00000 -0.02122 -0.02127 2.67065 R3 2.05980 -0.00607 0.00000 -0.00260 -0.00260 2.05721 R4 2.69191 0.12200 0.00000 0.04923 0.04927 2.74118 R5 2.87238 -0.01851 0.00000 -0.00832 -0.00832 2.86406 R6 2.69191 -0.01071 0.00000 -0.00380 -0.00375 2.68816 R7 2.91018 0.04058 0.00000 0.01864 0.01864 2.92882 R8 2.69191 -0.04830 0.00000 -0.01957 -0.01956 2.67236 R9 2.05980 -0.00651 0.00000 -0.00278 -0.00278 2.05702 R10 2.69191 -0.06387 0.00000 -0.02619 -0.02622 2.66569 R11 2.05980 -0.00560 0.00000 -0.00239 -0.00239 2.05741 R12 2.05980 -0.00563 0.00000 -0.00241 -0.00241 2.05740 R13 2.83459 -0.10886 0.00000 -0.04781 -0.04781 2.78678 R14 2.40940 -0.10147 0.00000 -0.03003 -0.03003 2.37937 R15 1.98421 -0.05451 0.00000 -0.02205 -0.02205 1.96217 R16 2.37728 -0.11701 0.00000 -0.03316 -0.03316 2.34411 R17 2.79679 -0.11649 0.00000 -0.04990 -0.04990 2.74689 A1 2.09439 0.04506 0.00000 0.02214 0.02207 2.11646 A2 2.09439 -0.02593 0.00000 -0.01291 -0.01288 2.08151 A3 2.09440 -0.01913 0.00000 -0.00923 -0.00920 2.08519 A4 2.09440 -0.03116 0.00000 -0.01360 -0.01359 2.08081 A5 2.09439 -0.21787 0.00000 -0.10519 -0.10519 1.98920 A6 2.09440 0.24903 0.00000 0.11879 0.11878 2.21317 A7 2.09439 -0.06722 0.00000 -0.03087 -0.03081 2.06358 A8 2.09440 0.31325 0.00000 0.14958 0.14950 2.24389 A9 2.09440 -0.24603 0.00000 -0.11871 -0.11876 1.97563 A10 2.09440 0.05687 0.00000 0.02808 0.02814 2.12253 A11 2.09439 -0.03195 0.00000 -0.01594 -0.01598 2.07841 A12 2.09439 -0.02492 0.00000 -0.01214 -0.01217 2.08222 A13 2.09440 0.00027 0.00000 -0.00185 -0.00187 2.09252 A14 2.09440 -0.00122 0.00000 0.00034 0.00034 2.09474 A15 2.09439 0.00095 0.00000 0.00151 0.00152 2.09591 A16 2.09440 -0.00382 0.00000 -0.00391 -0.00400 2.09040 A17 2.09439 0.00054 0.00000 0.00121 0.00126 2.09565 A18 2.09440 0.00328 0.00000 0.00270 0.00274 2.09714 A19 2.09439 0.17359 0.00000 0.08327 0.08320 2.17759 A20 2.09440 -0.08408 0.00000 -0.04034 -0.04041 2.05399 A21 2.09440 -0.08951 0.00000 -0.04294 -0.04301 2.05139 A22 2.09439 -0.04961 0.00000 -0.02682 -0.02682 2.06758 A23 2.09440 0.07783 0.00000 0.03734 0.03695 2.13135 A24 2.09439 -0.05995 0.00000 -0.02876 -0.02914 2.06525 A25 2.09440 -0.01788 0.00000 -0.00858 -0.00896 2.08544 D1 0.00000 -0.01473 0.00000 -0.00993 -0.00990 -0.00990 D2 3.14159 -0.01977 0.00000 -0.01337 -0.01296 3.12863 D3 -3.14159 -0.00456 0.00000 -0.00306 -0.00317 3.13842 D4 0.00000 -0.00960 0.00000 -0.00650 -0.00622 -0.00622 D5 0.00000 0.00181 0.00000 0.00123 0.00117 0.00117 D6 -3.14159 0.00537 0.00000 0.00363 0.00361 -3.13798 D7 3.14159 -0.00836 0.00000 -0.00564 -0.00557 3.13602 D8 0.00000 -0.00480 0.00000 -0.00324 -0.00314 -0.00314 D9 -0.00000 0.01886 0.00000 0.01269 0.01258 0.01258 D10 3.14159 0.03875 0.00000 0.02626 0.02698 -3.11461 D11 -3.14159 0.02390 0.00000 0.01613 0.01606 -3.12553 D12 -0.00000 0.04378 0.00000 0.02969 0.03047 0.03047 D13 -2.61799 0.08668 0.00000 0.06022 0.06016 -2.55783 D14 0.52360 0.01206 0.00000 0.00836 0.00831 0.53191 D15 0.52360 0.08164 0.00000 0.05679 0.05683 0.58043 D16 -2.61799 0.00703 0.00000 0.00492 0.00498 -2.61301 D17 -0.00000 -0.01007 0.00000 -0.00675 -0.00697 -0.00697 D18 3.14159 0.00029 0.00000 0.00025 -0.00011 3.14148 D19 -3.14159 -0.02995 0.00000 -0.02031 -0.01922 3.12237 D20 -0.00000 -0.01959 0.00000 -0.01332 -0.01236 -0.01236 D21 -0.00000 0.03075 0.00000 0.02149 0.02138 0.02138 D22 -3.14159 -0.00260 0.00000 -0.00167 -0.00180 3.13980 D23 3.14159 0.05063 0.00000 0.03506 0.03518 -3.10641 D24 0.00000 0.01728 0.00000 0.01189 0.01201 0.01201 D25 0.00000 -0.00286 0.00000 -0.00195 -0.00169 -0.00169 D26 3.14159 0.00382 0.00000 0.00257 0.00266 -3.13893 D27 -3.14159 -0.01322 0.00000 -0.00895 -0.00856 3.13303 D28 0.00000 -0.00654 0.00000 -0.00443 -0.00422 -0.00422 D29 -0.00000 0.00698 0.00000 0.00471 0.00471 0.00471 D30 3.14159 0.00342 0.00000 0.00231 0.00227 -3.13932 D31 -3.14159 0.00031 0.00000 0.00019 0.00036 -3.14123 D32 -0.00000 -0.00325 0.00000 -0.00221 -0.00208 -0.00208 D33 -3.14159 -0.01971 0.00000 -0.01369 -0.01368 3.12792 D34 0.00000 0.01364 0.00000 0.00948 0.00947 0.00947 Item Value Threshold Converged? Maximum Force 0.313252 0.000450 NO RMS Force 0.076429 0.000300 NO Maximum Displacement 0.964828 0.001800 NO RMS Displacement 0.227117 0.001200 NO Predicted change in Energy=-1.982034D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015381 -0.011913 0.005528 2 6 0 -0.084898 0.009654 1.424274 3 6 0 1.144874 0.012838 2.193563 4 6 0 2.380058 0.009813 1.487974 5 6 0 2.426344 -0.004531 0.074655 6 6 0 1.227073 -0.018308 -0.667919 7 1 0 1.257699 -0.031520 -1.756135 8 1 0 3.386350 -0.009032 -0.438872 9 1 0 3.311356 0.012247 2.051509 10 6 0 1.321390 0.001855 3.733305 11 8 0 0.214118 -0.040240 4.706405 12 1 0 0.445180 -0.056631 5.718570 13 8 0 2.495705 0.005137 4.187541 14 7 0 -1.498165 0.031511 1.971294 15 8 0 -1.790935 0.628938 3.018234 16 8 0 -2.545906 -0.618621 1.201556 17 1 0 -0.937911 -0.017323 -0.572414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420612 0.000000 3 C 2.476753 1.450570 0.000000 4 C 2.817135 2.465778 1.422514 0.000000 5 C 2.442714 2.850966 2.476336 1.414150 0.000000 6 C 1.413246 2.469681 2.862833 2.445003 1.410622 7 H 2.173608 3.452428 3.951558 3.433022 2.172153 8 H 3.430638 3.939698 3.457515 2.173871 1.088734 9 H 3.905612 3.453690 2.171135 1.088529 2.165983 10 C 3.960236 2.703577 1.549865 2.482409 3.821869 11 O 4.706561 3.296101 2.680204 3.879703 5.133062 12 H 5.731751 4.327396 3.594450 4.652538 5.981765 13 O 4.878021 3.780897 2.408475 2.702047 4.113483 14 N 2.462675 1.515596 2.652433 3.908283 4.358934 15 O 3.555233 2.415530 3.111051 4.485777 5.181832 16 O 2.863937 2.549685 3.873586 4.974141 5.135200 17 H 1.088626 2.171433 3.462591 3.905746 3.425941 6 7 8 9 10 6 C 0.000000 7 H 1.088727 0.000000 8 H 2.171411 2.503367 0.000000 9 H 3.426436 4.326382 2.491601 0.000000 10 C 4.402281 5.489911 4.655238 2.605477 0.000000 11 O 5.468996 6.546263 6.044659 4.079719 1.474702 12 H 6.434289 7.518779 6.823990 4.654788 2.170816 13 O 5.018513 6.071350 4.711385 2.286475 1.259110 14 N 3.794055 4.635999 5.446928 4.810228 3.324974 15 O 4.807809 5.703067 6.258025 5.229555 3.254401 16 O 4.253315 4.853868 6.185003 5.952137 4.663766 17 H 2.167090 2.494413 4.326331 4.994209 4.862512 11 12 13 14 15 11 O 0.000000 12 H 1.038334 0.000000 13 O 2.340281 2.559789 0.000000 14 N 3.227676 4.222137 4.567652 0.000000 15 O 2.705173 3.572399 4.486836 1.240450 0.000000 16 O 4.498469 5.446636 5.892624 1.453592 2.329529 17 H 5.403113 6.441349 5.869191 2.605133 3.746740 16 17 16 O 0.000000 17 H 2.468639 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.048587 -0.079194 0.062944 2 6 0 -0.660592 -0.380760 0.037138 3 6 0 0.299553 0.705852 -0.002221 4 6 0 -0.193596 2.040142 0.002336 5 6 0 -1.579792 2.317957 0.035483 6 6 0 -2.508978 1.256959 0.062942 7 1 0 -3.577209 1.465907 0.086366 8 1 0 -1.928778 3.349243 0.035690 9 1 0 0.514744 2.866157 -0.026800 10 6 0 1.846007 0.626836 -0.067946 11 8 0 2.622233 -0.625587 -0.128398 12 1 0 3.657345 -0.564139 -0.182298 13 8 0 2.486477 1.710526 -0.095748 14 7 0 -0.352291 -1.864505 0.059167 15 8 0 0.653153 -2.320841 0.624461 16 8 0 -1.306160 -2.776368 -0.550397 17 1 0 -2.769797 -0.894215 0.089479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0433716 1.0004443 0.5231764 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 378 symmetry adapted cartesian basis functions of A symmetry. There are 354 symmetry adapted basis functions of A symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 651.9993535032 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.46D-06 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262243/Gau-5362.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.935222 -0.009825 -0.001510 0.353923 Ang= -41.47 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -625.429288288 A.U. after 16 cycles NFock= 16 Conv=0.74D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.008880694 -0.000468274 0.007685479 2 6 0.004490567 -0.003833344 -0.011699633 3 6 -0.023598126 0.001979922 0.011537291 4 6 -0.013282419 -0.000536823 -0.012503159 5 6 -0.017985793 -0.000137393 0.009388497 6 6 0.000036607 0.000955416 0.020388422 7 1 -0.001696132 0.000214402 0.004548210 8 1 -0.003377822 0.000049762 0.003231204 9 1 -0.007652304 -0.000252722 0.000037403 10 6 0.047515754 -0.002977690 0.076716444 11 8 0.027811441 -0.000182053 -0.021219060 12 1 0.009910610 0.001121670 -0.060363969 13 8 -0.072164686 0.000829672 -0.027588449 14 7 -0.083521406 -0.020784245 -0.013199500 15 8 0.024103156 -0.025770477 -0.049549493 16 8 0.097689982 0.050552090 0.056517989 17 1 0.002839878 -0.000759912 0.006072323 ------------------------------------------------------------------- Cartesian Forces: Max 0.097689982 RMS 0.030671795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122953102 RMS 0.024821395 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= -7.44D-02 DEPred=-1.98D-01 R= 3.75D-01 Trust test= 3.75D-01 RLast= 3.19D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00239 0.00256 0.00286 0.00369 Eigenvalues --- 0.01275 0.01294 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01811 0.15919 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22560 0.24430 0.24810 0.24998 0.24999 Eigenvalues --- 0.25000 0.25000 0.28395 0.30042 0.31176 Eigenvalues --- 0.33563 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.37692 0.38427 0.39567 0.41469 0.41523 Eigenvalues --- 0.41790 0.41790 0.72591 0.78891 2.19436 RFO step: Lambda=-2.18554659D-01 EMin= 2.33919754D-03 Quartic linear search produced a step of 0.75985. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.17173092 RMS(Int)= 0.00992033 Iteration 2 RMS(Cart)= 0.01466707 RMS(Int)= 0.00063343 Iteration 3 RMS(Cart)= 0.00009934 RMS(Int)= 0.00063093 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00063093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68457 -0.02971 -0.00558 -0.03745 -0.04307 2.64150 R2 2.67065 -0.02425 -0.01616 -0.02941 -0.04563 2.62502 R3 2.05721 -0.00563 -0.00197 -0.00806 -0.01003 2.04718 R4 2.74118 -0.03607 0.03743 -0.05080 -0.01336 2.72782 R5 2.86406 -0.03788 -0.00632 -0.05960 -0.06593 2.79813 R6 2.68816 -0.02627 -0.00285 -0.03329 -0.03607 2.65209 R7 2.92882 -0.03075 0.01417 -0.04927 -0.03510 2.89372 R8 2.67236 -0.02204 -0.01486 -0.02666 -0.04147 2.63088 R9 2.05702 -0.00653 -0.00211 -0.00936 -0.01147 2.04555 R10 2.66569 -0.01973 -0.01993 -0.02323 -0.04318 2.62251 R11 2.05741 -0.00450 -0.00182 -0.00644 -0.00826 2.04915 R12 2.05740 -0.00460 -0.00183 -0.00657 -0.00840 2.04899 R13 2.78678 -0.08218 -0.03633 -0.12396 -0.16029 2.62649 R14 2.37937 -0.07726 -0.02281 -0.05757 -0.08039 2.29899 R15 1.96217 -0.05665 -0.01675 -0.07350 -0.09026 1.87191 R16 2.34411 -0.05992 -0.02520 -0.03854 -0.06374 2.28037 R17 2.74689 -0.12295 -0.03792 -0.17719 -0.21511 2.53178 A1 2.11646 -0.00606 0.01677 -0.00854 0.00809 2.12455 A2 2.08151 -0.00070 -0.00979 -0.00429 -0.01405 2.06747 A3 2.08519 0.00676 -0.00699 0.01280 0.00585 2.09104 A4 2.08081 0.01141 -0.01032 0.01912 0.00871 2.08952 A5 1.98920 0.00081 -0.07993 -0.00817 -0.08806 1.90114 A6 2.21317 -0.01222 0.09025 -0.01096 0.07931 2.29249 A7 2.06358 -0.00338 -0.02341 -0.00828 -0.03168 2.03190 A8 2.24389 -0.00225 0.11360 0.00916 0.12249 2.36639 A9 1.97563 0.00561 -0.09024 -0.00104 -0.09133 1.88430 A10 2.12253 -0.00138 0.02138 0.00114 0.02260 2.14513 A11 2.07841 -0.00341 -0.01214 -0.00996 -0.02219 2.05622 A12 2.08222 0.00479 -0.00925 0.00878 -0.00053 2.08169 A13 2.09252 0.00072 -0.00142 0.00031 -0.00111 2.09142 A14 2.09474 -0.00165 0.00026 -0.00311 -0.00287 2.09187 A15 2.09591 0.00093 0.00115 0.00278 0.00393 2.09984 A16 2.09040 -0.00133 -0.00304 -0.00386 -0.00702 2.08338 A17 2.09565 -0.00095 0.00095 -0.00175 -0.00074 2.09491 A18 2.09714 0.00228 0.00208 0.00561 0.00775 2.10488 A19 2.17759 -0.03765 0.06322 -0.05855 0.00440 2.18199 A20 2.05399 0.01916 -0.03070 0.02979 -0.00119 2.05280 A21 2.05139 0.01847 -0.03268 0.02834 -0.00461 2.04677 A22 2.06758 -0.04532 -0.02038 -0.10495 -0.12533 1.94225 A23 2.13135 -0.00430 0.02808 -0.00484 0.02192 2.15326 A24 2.06525 -0.01599 -0.02214 -0.03120 -0.05467 2.01058 A25 2.08544 0.02029 -0.00681 0.03407 0.02593 2.11137 D1 -0.00990 -0.00074 -0.00752 -0.01005 -0.01759 -0.02749 D2 3.12863 -0.00124 -0.00985 -0.01423 -0.02315 3.10549 D3 3.13842 -0.00046 -0.00241 -0.00390 -0.00671 3.13172 D4 -0.00622 -0.00096 -0.00473 -0.00807 -0.01226 -0.01849 D5 0.00117 0.00037 0.00089 0.00227 0.00290 0.00407 D6 -3.13798 0.00031 0.00274 0.00386 0.00649 -3.13149 D7 3.13602 0.00006 -0.00424 -0.00396 -0.00821 3.12781 D8 -0.00314 -0.00000 -0.00238 -0.00237 -0.00461 -0.00775 D9 0.01258 0.00057 0.00956 0.01137 0.02090 0.03348 D10 -3.11461 0.00167 0.02050 0.02696 0.04906 -3.06556 D11 -3.12553 0.00111 0.01221 0.01612 0.02827 -3.09726 D12 0.03047 0.00221 0.02315 0.03170 0.05642 0.08689 D13 -2.55783 0.00082 0.04571 0.05514 0.10058 -2.45725 D14 0.53191 0.00126 0.00631 0.01181 0.01802 0.54993 D15 0.58043 0.00032 0.04318 0.05065 0.09395 0.67438 D16 -2.61301 0.00077 0.00378 0.00733 0.01138 -2.60163 D17 -0.00697 -0.00002 -0.00530 -0.00530 -0.01118 -0.01814 D18 3.14148 0.00028 -0.00008 0.00101 -0.00005 3.14144 D19 3.12237 -0.00101 -0.01461 -0.01846 -0.03023 3.09214 D20 -0.01236 -0.00071 -0.00939 -0.01216 -0.01910 -0.03146 D21 0.02138 0.00097 0.01624 0.02269 0.03856 0.05993 D22 3.13980 0.00037 -0.00137 0.00040 -0.00136 3.13843 D23 -3.10641 0.00209 0.02673 0.03768 0.06481 -3.04160 D24 0.01201 0.00148 0.00913 0.01539 0.02490 0.03691 D25 -0.00169 -0.00025 -0.00128 -0.00226 -0.00282 -0.00450 D26 -3.13893 -0.00000 0.00202 0.00200 0.00424 -3.13470 D27 3.13303 -0.00058 -0.00651 -0.00865 -0.01418 3.11885 D28 -0.00422 -0.00033 -0.00320 -0.00440 -0.00713 -0.01134 D29 0.00471 0.00008 0.00358 0.00388 0.00741 0.01212 D30 -3.13932 0.00014 0.00173 0.00227 0.00378 -3.13554 D31 -3.14123 -0.00018 0.00028 -0.00040 0.00031 -3.14092 D32 -0.00208 -0.00012 -0.00158 -0.00200 -0.00332 -0.00540 D33 3.12792 -0.00058 -0.01039 -0.01396 -0.02432 3.10360 D34 0.00947 0.00002 0.00719 0.00828 0.01543 0.02490 Item Value Threshold Converged? Maximum Force 0.122953 0.000450 NO RMS Force 0.024821 0.000300 NO Maximum Displacement 0.757311 0.001800 NO RMS Displacement 0.166777 0.001200 NO Predicted change in Energy=-2.265444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035715 -0.033921 0.055946 2 6 0 -0.138533 0.019967 1.448938 3 6 0 1.058915 0.032925 2.254944 4 6 0 2.278773 0.031241 1.561009 5 6 0 2.358461 -0.003283 0.171517 6 6 0 1.196228 -0.043418 -0.585792 7 1 0 1.243801 -0.076229 -1.668532 8 1 0 3.328250 -0.009406 -0.313578 9 1 0 3.191155 0.040951 2.143404 10 6 0 1.368514 0.003360 3.754319 11 8 0 0.419378 -0.117130 4.762479 12 1 0 0.845931 -0.148920 5.655942 13 8 0 2.537897 0.024137 4.089218 14 7 0 -1.570340 0.066885 1.823405 15 8 0 -1.999322 0.747712 2.722641 16 8 0 -2.398863 -0.578895 0.991851 17 1 0 -0.947581 -0.052102 -0.528647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397821 0.000000 3 C 2.457290 1.443501 0.000000 4 C 2.761578 2.419929 1.403425 0.000000 5 C 2.397159 2.804875 2.455768 1.392203 0.000000 6 C 1.389101 2.434283 2.845078 2.405460 1.387773 7 H 2.147737 3.411557 3.929346 3.393030 2.152572 8 H 3.384289 3.889205 3.427678 2.148751 1.084365 9 H 3.843927 3.401403 2.135170 1.082460 2.140952 10 C 3.956161 2.754314 1.531291 2.374860 3.717056 11 O 4.729216 3.362977 2.592153 3.705236 4.984971 12 H 5.670140 4.323954 3.412509 4.342116 5.691035 13 O 4.784781 3.759571 2.356274 2.541463 3.921904 14 N 2.342893 1.480709 2.664651 3.858212 4.262527 15 O 3.402641 2.369487 3.175292 4.490525 5.105144 16 O 2.599496 2.382573 3.731750 4.751472 4.861728 17 H 1.083319 2.137895 3.432439 3.844863 3.379723 6 7 8 9 10 6 C 0.000000 7 H 1.084280 0.000000 8 H 2.149600 2.487025 0.000000 9 H 3.381622 4.282146 2.461319 0.000000 10 C 4.343782 5.424869 4.515364 2.432793 0.000000 11 O 5.404899 6.483768 5.851453 3.816712 1.389879 12 H 6.252447 7.335632 6.466571 4.227771 1.977992 13 O 4.864192 5.902240 4.473298 2.052613 1.216571 14 N 3.670191 4.487036 5.344970 4.772307 3.517006 15 O 4.667243 5.520790 6.178582 5.270302 3.600103 16 O 3.962369 4.538646 5.901549 5.740956 4.707800 17 H 2.144588 2.470238 4.281450 4.927236 4.869412 11 12 13 14 15 11 O 0.000000 12 H 0.990573 0.000000 13 O 2.227411 2.312428 0.000000 14 N 3.554011 4.535778 4.691839 0.000000 15 O 3.280092 4.183739 4.793480 1.206721 0.000000 16 O 4.730047 5.698010 5.859089 1.339762 2.217015 17 H 5.465237 6.440125 5.786108 2.436008 3.509520 16 17 16 O 0.000000 17 H 2.166943 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.680681 1.036073 0.014007 2 6 0 -0.752142 -0.008750 0.022011 3 6 0 0.660303 0.289059 0.020383 4 6 0 1.012132 1.647284 0.052655 5 6 0 0.070314 2.672509 0.063673 6 6 0 -1.283120 2.366870 0.036905 7 1 0 -2.027229 3.155514 0.039446 8 1 0 0.397704 3.706101 0.082403 9 1 0 2.065563 1.896286 0.052274 10 6 0 1.951034 -0.531461 -0.054526 11 8 0 2.011161 -1.910566 -0.216452 12 1 0 2.948665 -2.225414 -0.272951 13 8 0 3.006112 0.073858 -0.033429 14 7 0 -1.480023 -1.298029 0.043223 15 8 0 -1.122517 -2.251574 0.690616 16 8 0 -2.664271 -1.294845 -0.583283 17 1 0 -2.735469 0.789219 0.005998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1520005 0.9406772 0.5332347 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 378 symmetry adapted cartesian basis functions of A symmetry. There are 354 symmetry adapted basis functions of A symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 663.5647689058 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.37D-06 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262243/Gau-5362.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.952360 -0.007545 0.005772 0.304829 Ang= -35.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -625.471433705 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.006338497 0.001832031 -0.003982737 2 6 0.010822949 -0.004835257 -0.003754749 3 6 -0.016814815 0.002352145 0.003686236 4 6 -0.001354964 -0.000809217 -0.013387325 5 6 -0.003468246 -0.000272579 0.001189918 6 6 0.001884149 0.000818537 0.003326439 7 1 -0.001027585 0.000082645 0.001045940 8 1 -0.000501458 0.000225703 0.001340281 9 1 -0.004034397 -0.000203894 -0.001515830 10 6 0.008699706 -0.007035478 0.041851034 11 8 -0.002984740 0.003040332 -0.028037059 12 1 0.001632479 0.001697736 -0.025022216 13 8 -0.012132740 0.002968844 0.001813425 14 7 -0.059587380 -0.031550881 -0.043700756 15 8 0.015450547 -0.000989767 0.007973381 16 8 0.054083123 0.032923104 0.053884041 17 1 0.002994876 -0.000244004 0.003289975 ------------------------------------------------------------------- Cartesian Forces: Max 0.059587380 RMS 0.018741033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082758330 RMS 0.018036653 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= -4.21D-02 DEPred=-2.27D-03 R= 1.86D+01 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 5.0454D-01 1.3473D+00 Trust test= 1.86D+01 RLast= 4.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00237 0.00296 0.00352 0.00369 Eigenvalues --- 0.01260 0.01285 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.15962 Eigenvalues --- 0.15998 0.15999 0.16000 0.16232 0.21483 Eigenvalues --- 0.22001 0.23878 0.24518 0.24987 0.24995 Eigenvalues --- 0.25000 0.25457 0.26886 0.29280 0.32138 Eigenvalues --- 0.33511 0.34811 0.34813 0.34813 0.34845 Eigenvalues --- 0.37593 0.38312 0.40035 0.41269 0.41786 Eigenvalues --- 0.41790 0.45561 0.74488 0.81657 0.98169 RFO step: Lambda=-4.09686674D-02 EMin= 2.27121029D-03 Quartic linear search produced a step of 0.16789. Iteration 1 RMS(Cart)= 0.13767644 RMS(Int)= 0.01066043 Iteration 2 RMS(Cart)= 0.01162633 RMS(Int)= 0.00051729 Iteration 3 RMS(Cart)= 0.00008569 RMS(Int)= 0.00051387 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00051387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64150 -0.00268 -0.00723 0.01148 0.00426 2.64576 R2 2.62502 -0.00228 -0.00766 0.00011 -0.00759 2.61743 R3 2.04718 -0.00429 -0.00168 -0.00897 -0.01065 2.03653 R4 2.72782 -0.03438 -0.00224 -0.02464 -0.02680 2.70102 R5 2.79813 -0.00501 -0.01107 0.01569 0.00462 2.80276 R6 2.65209 -0.00104 -0.00606 0.01509 0.00907 2.66116 R7 2.89372 -0.01018 -0.00589 0.01284 0.00695 2.90067 R8 2.63088 -0.00311 -0.00696 -0.00246 -0.00945 2.62143 R9 2.04555 -0.00422 -0.00193 -0.00807 -0.01000 2.03556 R10 2.62251 -0.00139 -0.00725 -0.00401 -0.01131 2.61120 R11 2.04915 -0.00105 -0.00139 -0.00061 -0.00200 2.04715 R12 2.04899 -0.00109 -0.00141 -0.00066 -0.00207 2.04692 R13 2.62649 -0.03797 -0.02691 -0.07175 -0.09867 2.52783 R14 2.29899 -0.01111 -0.01350 0.00611 -0.00738 2.29160 R15 1.87191 -0.02192 -0.01515 -0.02395 -0.03911 1.83281 R16 2.28037 -0.00011 -0.01070 0.01076 0.00006 2.28044 R17 2.53178 -0.08276 -0.03611 -0.16073 -0.19685 2.33494 A1 2.12455 -0.00573 0.00136 0.00415 0.00546 2.13001 A2 2.06747 0.00170 -0.00236 -0.00463 -0.00704 2.06042 A3 2.09104 0.00403 0.00098 0.00019 0.00107 2.09211 A4 2.08952 0.00866 0.00146 0.00602 0.00744 2.09696 A5 1.90114 0.03986 -0.01478 0.06066 0.04554 1.94668 A6 2.29249 -0.04854 0.01332 -0.06697 -0.05385 2.23863 A7 2.03190 0.00301 -0.00532 -0.01310 -0.01857 2.01333 A8 2.36639 -0.04874 0.02057 -0.05363 -0.03343 2.33295 A9 1.88430 0.04572 -0.01533 0.06531 0.04939 1.93369 A10 2.14513 -0.00373 0.00379 0.01252 0.01634 2.16148 A11 2.05622 0.00095 -0.00373 -0.00685 -0.01065 2.04558 A12 2.08169 0.00278 -0.00009 -0.00590 -0.00608 2.07561 A13 2.09142 -0.00075 -0.00019 -0.00394 -0.00416 2.08725 A14 2.09187 -0.00062 -0.00048 -0.00215 -0.00263 2.08925 A15 2.09984 0.00138 0.00066 0.00601 0.00667 2.10651 A16 2.08338 -0.00143 -0.00118 -0.00626 -0.00749 2.07589 A17 2.09491 -0.00029 -0.00012 -0.00060 -0.00070 2.09420 A18 2.10488 0.00172 0.00130 0.00683 0.00814 2.11303 A19 2.18199 -0.05374 0.00074 -0.08876 -0.08819 2.09380 A20 2.05280 0.03258 -0.00020 0.06602 0.06564 2.11843 A21 2.04677 0.02127 -0.00077 0.02156 0.02063 2.06741 A22 1.94225 -0.02301 -0.02104 -0.08282 -0.10386 1.83839 A23 2.15326 -0.02077 0.00368 -0.03910 -0.03714 2.11612 A24 2.01058 0.00776 -0.00918 0.02616 0.01526 2.02584 A25 2.11137 0.01458 0.00435 0.02683 0.02946 2.14083 D1 -0.02749 0.00050 -0.00295 -0.01911 -0.02216 -0.04965 D2 3.10549 -0.00107 -0.00389 -0.05040 -0.05576 3.04973 D3 3.13172 0.00049 -0.00113 0.00000 -0.00098 3.13074 D4 -0.01849 -0.00108 -0.00206 -0.03130 -0.03458 -0.05307 D5 0.00407 0.00011 0.00049 0.00395 0.00414 0.00821 D6 -3.13149 -0.00009 0.00109 0.00929 0.01034 -3.12115 D7 3.12781 0.00010 -0.00138 -0.01546 -0.01749 3.11032 D8 -0.00775 -0.00011 -0.00077 -0.01012 -0.01129 -0.01904 D9 0.03348 -0.00097 0.00351 0.02084 0.02428 0.05776 D10 -3.06556 -0.00177 0.00824 0.07007 0.07754 -2.98801 D11 -3.09726 0.00039 0.00475 0.05941 0.06344 -3.03382 D12 0.08689 -0.00041 0.00947 0.10864 0.11670 0.20359 D13 -2.45725 -0.00614 0.01689 0.12047 0.13725 -2.32000 D14 0.54993 0.00840 0.00302 0.23955 0.24251 0.79243 D15 0.67438 -0.00747 0.01577 0.08488 0.10072 0.77510 D16 -2.60163 0.00707 0.00191 0.20396 0.20598 -2.39565 D17 -0.01814 0.00100 -0.00188 -0.00939 -0.01134 -0.02948 D18 3.14144 0.00075 -0.00001 0.00560 0.00579 -3.13596 D19 3.09214 -0.00044 -0.00507 -0.04797 -0.05412 3.03802 D20 -0.03146 -0.00069 -0.00321 -0.03298 -0.03700 -0.06846 D21 0.05993 -0.00116 0.00647 0.06713 0.07340 0.13333 D22 3.13843 0.00205 -0.00023 0.04546 0.04474 -3.10001 D23 -3.04160 -0.00137 0.01088 0.11458 0.12595 -2.91564 D24 0.03691 0.00183 0.00418 0.09291 0.09729 0.13420 D25 -0.00450 -0.00029 -0.00047 -0.00505 -0.00549 -0.00999 D26 -3.13470 -0.00046 0.00071 0.00247 0.00324 -3.13146 D27 3.11885 -0.00006 -0.00238 -0.02025 -0.02293 3.09592 D28 -0.01134 -0.00023 -0.00120 -0.01273 -0.01421 -0.02555 D29 0.01212 -0.00043 0.00124 0.00798 0.00933 0.02146 D30 -3.13554 -0.00023 0.00063 0.00258 0.00304 -3.13250 D31 -3.14092 -0.00028 0.00005 0.00037 0.00046 -3.14047 D32 -0.00540 -0.00008 -0.00056 -0.00503 -0.00584 -0.01124 D33 3.10360 0.00179 -0.00408 -0.01789 -0.02167 3.08193 D34 0.02490 -0.00178 0.00259 0.00224 0.00453 0.02943 Item Value Threshold Converged? Maximum Force 0.082758 0.000450 NO RMS Force 0.018037 0.000300 NO Maximum Displacement 0.683370 0.001800 NO RMS Displacement 0.138909 0.001200 NO Predicted change in Energy=-2.745094D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014721 -0.072148 0.049394 2 6 0 -0.113857 0.028538 1.442319 3 6 0 1.068111 0.071541 2.244845 4 6 0 2.281868 0.079495 1.530826 5 6 0 2.364947 0.014656 0.147635 6 6 0 1.207636 -0.075050 -0.601980 7 1 0 1.245011 -0.135419 -1.682835 8 1 0 3.336056 0.015934 -0.332470 9 1 0 3.191783 0.106210 2.106704 10 6 0 1.325695 0.006096 3.756630 11 8 0 0.320148 -0.270301 4.594386 12 1 0 0.724289 -0.312438 5.475045 13 8 0 2.445338 0.107155 4.211319 14 7 0 -1.526522 0.135370 1.881313 15 8 0 -1.871161 0.967399 2.684562 16 8 0 -2.320161 -0.650901 1.353475 17 1 0 -0.927510 -0.112261 -0.522101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400073 0.000000 3 C 2.452178 1.429317 0.000000 4 C 2.737144 2.397901 1.408223 0.000000 5 C 2.383276 2.796581 2.466437 1.387200 0.000000 6 C 1.385082 2.436439 2.854010 2.393057 1.381788 7 H 2.142790 3.411744 3.937106 3.383619 2.151139 8 H 3.373616 3.879682 3.433543 2.141780 1.083308 9 H 3.813922 3.372639 2.128442 1.077170 2.128378 10 C 3.942897 2.725591 1.534967 2.423604 3.755657 11 O 4.561617 3.195808 2.489306 3.654600 4.902652 12 H 5.481018 4.132993 3.271062 4.258701 5.583910 13 O 4.837940 3.771342 2.401050 2.685616 4.065532 14 N 2.384226 1.483156 2.620754 3.824892 4.261894 15 O 3.386907 2.347923 3.104067 4.400810 5.028750 16 O 2.711205 2.310261 3.577269 4.663004 4.883364 17 H 1.077683 2.130916 3.416472 3.814628 3.362280 6 7 8 9 10 6 C 0.000000 7 H 1.083185 0.000000 8 H 2.147344 2.493765 0.000000 9 H 3.362539 4.267191 2.445104 0.000000 10 C 4.360964 5.441904 4.556576 2.492902 0.000000 11 O 5.275223 6.346422 5.783730 3.817932 1.337668 12 H 6.100837 7.178979 6.376236 4.196369 1.848271 13 O 4.973224 6.020024 4.631168 2.233066 1.212665 14 N 3.699546 4.523039 5.344134 4.723776 3.415943 15 O 4.622451 5.477307 6.092854 5.168072 3.506183 16 O 4.074403 4.711194 5.939686 5.614454 4.415775 17 H 2.136963 2.463267 4.269705 4.891515 4.837198 11 12 13 14 15 11 O 0.000000 12 H 0.969879 0.000000 13 O 2.192178 2.176022 0.000000 14 N 3.306891 4.263988 4.604932 0.000000 15 O 3.159298 4.020092 4.658667 1.206755 0.000000 16 O 4.197570 5.135229 5.608200 1.235596 2.142963 17 H 5.268783 6.223687 5.816315 2.489285 3.512668 16 17 16 O 0.000000 17 H 2.397373 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.817521 0.834178 -0.046922 2 6 0 -0.755986 -0.076602 0.014950 3 6 0 0.593066 0.394503 0.047583 4 6 0 0.742237 1.794258 0.086658 5 6 0 -0.320464 2.685488 0.060198 6 6 0 -1.613082 2.203832 -0.020316 7 1 0 -2.460053 2.878361 -0.050957 8 1 0 -0.127958 3.751291 0.083902 9 1 0 1.746992 2.182028 0.106530 10 6 0 1.959790 -0.296427 -0.056382 11 8 0 2.029667 -1.596098 -0.365134 12 1 0 2.977033 -1.794351 -0.427251 13 8 0 2.993250 0.330163 0.043121 14 7 0 -1.242663 -1.475281 0.096156 15 8 0 -0.789236 -2.249972 0.902700 16 8 0 -2.151797 -1.780038 -0.683137 17 1 0 -2.820682 0.441812 -0.080334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1206938 1.0062503 0.5573625 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 378 symmetry adapted cartesian basis functions of A symmetry. There are 354 symmetry adapted basis functions of A symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 671.5645255345 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.37D-06 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262243/Gau-5362.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.997645 0.006598 0.002829 -0.068216 Ang= 7.87 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -625.498611270 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002046841 0.003062736 0.005154986 2 6 0.013461431 0.001007805 -0.003030136 3 6 -0.003343723 0.000688366 -0.001260015 4 6 -0.002735101 -0.002075089 0.000471193 5 6 0.001194307 0.000203261 0.002371742 6 6 -0.001557417 0.000240125 0.000272574 7 1 -0.000599722 -0.000243512 0.000367095 8 1 -0.000126708 0.000446820 0.000660843 9 1 0.000903243 0.000080438 0.002905637 10 6 0.006635135 -0.003670115 0.002842251 11 8 -0.016561806 0.001156165 -0.014251022 12 1 -0.000510283 0.000030514 0.000387357 13 8 -0.000137430 0.004942879 -0.008264508 14 7 -0.013010980 -0.022219952 0.000176184 15 8 0.010989699 0.016385007 0.013106989 16 8 0.009745948 0.000796150 -0.001744473 17 1 -0.002299752 -0.000831597 -0.000166697 ------------------------------------------------------------------- Cartesian Forces: Max 0.022219952 RMS 0.006631963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033560831 RMS 0.009925169 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 3 4 DE= -2.72D-02 DEPred=-2.75D-02 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 5.34D-01 DXNew= 8.4853D-01 1.6022D+00 Trust test= 9.90D-01 RLast= 5.34D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00236 0.00305 0.00333 0.00369 Eigenvalues --- 0.01282 0.01315 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01767 0.01767 0.01881 0.15966 Eigenvalues --- 0.15989 0.15999 0.16007 0.16581 0.21864 Eigenvalues --- 0.22088 0.23123 0.24446 0.24954 0.24988 Eigenvalues --- 0.25272 0.25562 0.28997 0.31917 0.33201 Eigenvalues --- 0.34565 0.34812 0.34813 0.34830 0.35419 Eigenvalues --- 0.38237 0.38530 0.40788 0.41557 0.41790 Eigenvalues --- 0.42331 0.44648 0.47806 0.77279 0.87119 RFO step: Lambda=-2.20366801D-02 EMin= 2.31788526D-03 Quartic linear search produced a step of 0.21983. Iteration 1 RMS(Cart)= 0.16245833 RMS(Int)= 0.01942045 Iteration 2 RMS(Cart)= 0.02715778 RMS(Int)= 0.00579132 Iteration 3 RMS(Cart)= 0.00123312 RMS(Int)= 0.00566023 Iteration 4 RMS(Cart)= 0.00002742 RMS(Int)= 0.00566020 Iteration 5 RMS(Cart)= 0.00000095 RMS(Int)= 0.00566020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64576 -0.00910 0.00094 -0.01534 -0.01438 2.63137 R2 2.61743 0.00195 -0.00167 0.01010 0.00837 2.62579 R3 2.03653 0.00207 -0.00234 0.00685 0.00451 2.04104 R4 2.70102 -0.02727 -0.00589 -0.05672 -0.06249 2.63853 R5 2.80276 -0.00431 0.00102 -0.00160 -0.00058 2.80217 R6 2.66116 -0.00781 0.00199 -0.01145 -0.00940 2.65176 R7 2.90067 -0.02087 0.00153 -0.06183 -0.06031 2.84036 R8 2.62143 -0.00004 -0.00208 0.00405 0.00192 2.62335 R9 2.03556 0.00232 -0.00220 0.00809 0.00589 2.04145 R10 2.61120 0.00726 -0.00249 0.02242 0.01984 2.63104 R11 2.04715 -0.00041 -0.00044 -0.00035 -0.00079 2.04636 R12 2.04692 -0.00037 -0.00046 -0.00022 -0.00068 2.04624 R13 2.52783 0.00391 -0.02169 0.02141 -0.00028 2.52755 R14 2.29160 -0.00281 -0.00162 0.01262 0.01100 2.30260 R15 1.83281 0.00014 -0.00860 0.01196 0.00336 1.83617 R16 2.28044 0.01688 0.00001 0.03705 0.03706 2.31750 R17 2.33494 -0.00602 -0.04327 -0.00987 -0.05314 2.28180 A1 2.13001 -0.00827 0.00120 -0.02784 -0.02668 2.10333 A2 2.06042 0.00308 -0.00155 0.00702 0.00548 2.06590 A3 2.09211 0.00521 0.00024 0.02108 0.02129 2.11340 A4 2.09696 0.00805 0.00164 0.02207 0.02386 2.12082 A5 1.94668 0.02108 0.01001 0.06228 0.07203 2.01871 A6 2.23863 -0.02916 -0.01184 -0.08455 -0.09650 2.14213 A7 2.01333 0.00973 -0.00408 0.02670 0.02258 2.03591 A8 2.33295 -0.03356 -0.00735 -0.09580 -0.10323 2.22973 A9 1.93369 0.02381 0.01086 0.06748 0.07772 2.01141 A10 2.16148 -0.00873 0.00359 -0.02776 -0.02412 2.13735 A11 2.04558 0.00237 -0.00234 0.00085 -0.00151 2.04407 A12 2.07561 0.00638 -0.00134 0.02698 0.02558 2.10119 A13 2.08725 -0.00101 -0.00092 0.00058 -0.00046 2.08679 A14 2.08925 -0.00007 -0.00058 -0.00428 -0.00480 2.08445 A15 2.10651 0.00108 0.00147 0.00365 0.00516 2.11167 A16 2.07589 0.00029 -0.00165 0.00631 0.00453 2.08042 A17 2.09420 -0.00075 -0.00015 -0.00727 -0.00737 2.08684 A18 2.11303 0.00046 0.00179 0.00102 0.00287 2.11589 A19 2.09380 -0.03052 -0.01939 -0.09702 -0.11705 1.97675 A20 2.11843 0.00598 0.01443 0.01257 0.02635 2.14478 A21 2.06741 0.02480 0.00454 0.09015 0.09405 2.16146 A22 1.83839 0.00111 -0.02283 0.00201 -0.02082 1.81757 A23 2.11612 -0.01904 -0.00816 -0.07723 -0.11171 2.00442 A24 2.02584 0.00030 0.00335 -0.00457 -0.02754 1.99830 A25 2.14083 0.01875 0.00648 0.07035 0.04723 2.18806 D1 -0.04965 0.00103 -0.00487 -0.00171 -0.00682 -0.05647 D2 3.04973 -0.00033 -0.01226 -0.00864 -0.02231 3.02742 D3 3.13074 0.00037 -0.00022 -0.00998 -0.01000 3.12074 D4 -0.05307 -0.00098 -0.00760 -0.01691 -0.02549 -0.07856 D5 0.00821 -0.00007 0.00091 0.00178 0.00267 0.01088 D6 -3.12115 -0.00048 0.00227 -0.00325 -0.00084 -3.12199 D7 3.11032 0.00054 -0.00385 0.00987 0.00556 3.11588 D8 -0.01904 0.00014 -0.00248 0.00484 0.00205 -0.01699 D9 0.05776 -0.00128 0.00534 -0.00283 0.00254 0.06030 D10 -2.98801 -0.00273 0.01705 0.01638 0.03199 -2.95602 D11 -3.03382 -0.00124 0.01395 0.00081 0.01437 -3.01946 D12 0.20359 -0.00269 0.02565 0.02003 0.04381 0.24741 D13 -2.32000 -0.00084 0.03017 0.24718 0.27121 -2.04879 D14 0.79243 -0.00024 0.05331 -0.18210 -0.12263 0.66981 D15 0.77510 -0.00105 0.02214 0.24324 0.25922 1.03432 D16 -2.39565 -0.00045 0.04528 -0.18604 -0.13462 -2.53027 D17 -0.02948 0.00151 -0.00249 0.01021 0.00796 -0.02152 D18 -3.13596 0.00093 0.00127 0.00736 0.00926 -3.12669 D19 3.03802 -0.00042 -0.01190 -0.01332 -0.02738 3.01064 D20 -0.06846 -0.00100 -0.00813 -0.01617 -0.02607 -0.09453 D21 0.13333 -0.00164 0.01614 -0.00122 0.01542 0.14875 D22 -3.10001 0.00303 0.00984 0.07713 0.08663 -3.01338 D23 -2.91564 -0.00263 0.02769 0.01855 0.04658 -2.86906 D24 0.13420 0.00204 0.02139 0.09690 0.11779 0.25199 D25 -0.00999 -0.00054 -0.00121 -0.01031 -0.01175 -0.02175 D26 -3.13146 -0.00069 0.00071 -0.00749 -0.00674 -3.13819 D27 3.09592 -0.00004 -0.00504 -0.00793 -0.01365 3.08226 D28 -0.02555 -0.00019 -0.00312 -0.00511 -0.00864 -0.03419 D29 0.02146 -0.00043 0.00205 0.00344 0.00570 0.02716 D30 -3.13250 -0.00003 0.00067 0.00846 0.00921 -3.12330 D31 -3.14047 -0.00028 0.00010 0.00050 0.00049 -3.13998 D32 -0.01124 0.00012 -0.00128 0.00552 0.00399 -0.00725 D33 3.08193 0.00197 -0.00476 0.03584 0.03192 3.11385 D34 0.02943 -0.00168 0.00099 -0.03654 -0.03639 -0.00697 Item Value Threshold Converged? Maximum Force 0.033561 0.000450 NO RMS Force 0.009925 0.000300 NO Maximum Displacement 0.597192 0.001800 NO RMS Displacement 0.162887 0.001200 NO Predicted change in Energy=-1.492371D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017917 -0.127867 0.089475 2 6 0 -0.043935 -0.010102 1.476705 3 6 0 1.132290 0.077719 2.223895 4 6 0 2.335034 0.116685 1.502093 5 6 0 2.374942 0.046126 0.116246 6 6 0 1.188615 -0.094024 -0.598907 7 1 0 1.189717 -0.168628 -1.679159 8 1 0 3.331271 0.077420 -0.390807 9 1 0 3.250482 0.170320 2.073146 10 6 0 1.283137 -0.011996 3.716668 11 8 0 0.157520 -0.376712 4.340309 12 1 0 0.408268 -0.417340 5.278175 13 8 0 2.336312 0.205704 4.289500 14 7 0 -1.391340 0.091744 2.087410 15 8 0 -1.609827 1.142240 2.681291 16 8 0 -2.229889 -0.605571 1.569152 17 1 0 -0.957728 -0.211841 -0.436125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392463 0.000000 3 C 2.433309 1.396248 0.000000 4 C 2.755300 2.382480 1.403250 0.000000 5 C 2.399326 2.775783 2.446910 1.388216 0.000000 6 C 1.389509 2.415448 2.828583 2.402681 1.392284 7 H 2.141987 3.392125 3.911243 3.393158 2.162026 8 H 3.389672 3.858403 3.416458 2.139416 1.082888 9 H 3.834879 3.352830 2.125568 1.080288 2.147429 10 C 3.855217 2.603565 1.503055 2.455074 3.762772 11 O 4.261724 2.893996 2.374003 3.611160 4.789411 12 H 5.214215 3.849870 3.177722 4.272751 5.543295 13 O 4.826373 3.691065 2.394321 2.788828 4.176483 14 N 2.434392 1.482847 2.527357 3.772146 4.251170 15 O 3.296189 2.287124 2.976847 4.243136 4.864083 16 O 2.703787 2.267493 3.492824 4.622193 4.872382 17 H 1.080070 2.129469 3.395251 3.834958 3.387971 6 7 8 9 10 6 C 0.000000 7 H 1.082826 0.000000 8 H 2.159553 2.511303 0.000000 9 H 3.385416 4.294349 2.467027 0.000000 10 C 4.317389 5.398908 4.590664 2.569990 0.000000 11 O 5.053605 6.110870 5.715102 3.873717 1.337520 12 H 5.937471 7.005499 6.397350 4.323856 1.835212 13 O 5.030265 6.089310 4.786614 2.397746 1.218486 14 N 3.729206 4.573478 5.333368 4.642509 3.133380 15 O 4.485457 5.345031 5.914903 4.993703 3.282301 16 O 4.080236 4.736682 5.935858 5.557920 4.159988 17 H 2.155729 2.481638 4.298981 4.914420 4.723040 11 12 13 14 15 11 O 0.000000 12 H 0.971657 0.000000 13 O 2.255864 2.254554 0.000000 14 N 2.773801 3.698478 4.331002 0.000000 15 O 2.860607 3.639890 4.362963 1.226367 0.000000 16 O 3.664889 4.555453 5.376676 1.207477 2.162446 17 H 4.907676 5.878895 5.775515 2.578452 3.460788 16 17 16 O 0.000000 17 H 2.407187 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810495 -0.809298 -0.102763 2 6 0 -0.442098 -0.562638 -0.027919 3 6 0 0.062693 0.737588 0.036168 4 6 0 -0.879072 1.776103 0.096813 5 6 0 -2.247406 1.543644 0.069103 6 6 0 -2.720398 0.239436 -0.048272 7 1 0 -3.781718 0.028684 -0.089451 8 1 0 -2.930672 2.382474 0.115569 9 1 0 -0.496913 2.785913 0.132307 10 6 0 1.493651 1.176980 -0.099723 11 8 0 2.314260 0.192764 -0.482968 12 1 0 3.183233 0.621882 -0.552693 13 8 0 1.855550 2.323276 0.099633 14 7 0 0.423342 -1.763828 0.055686 15 8 0 1.079965 -1.855019 1.087435 16 8 0 0.058433 -2.692114 -0.624850 17 1 0 -2.144248 -1.834307 -0.169974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1240533 1.1034905 0.5961574 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 378 symmetry adapted cartesian basis functions of A symmetry. There are 354 symmetry adapted basis functions of A symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 682.8626035789 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.48D-06 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262243/Gau-5362.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.913270 0.010301 -0.002168 -0.407219 Ang= 48.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -625.501421945 A.U. after 16 cycles NFock= 16 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003356249 0.002331495 0.001809712 2 6 0.011350219 -0.008950093 0.009837091 3 6 0.010423883 -0.003467394 -0.004144093 4 6 -0.000334678 -0.000888538 0.002000948 5 6 -0.002134273 -0.000341642 0.001378761 6 6 0.000261337 0.001158692 0.005009541 7 1 0.000298185 -0.000041263 0.000225434 8 1 -0.000575020 0.000071352 -0.000584691 9 1 0.000985688 0.000385110 0.000638696 10 6 0.012779536 0.010773463 -0.007873949 11 8 0.005287859 -0.002485597 0.007572074 12 1 -0.005559239 -0.001033193 0.002096566 13 8 -0.017919753 -0.004946221 -0.005505424 14 7 0.009548638 0.042433434 -0.041819593 15 8 -0.000119248 -0.008503258 0.019084873 16 8 -0.020767250 -0.025968627 0.011011275 17 1 -0.000169633 -0.000527718 -0.000737222 ------------------------------------------------------------------- Cartesian Forces: Max 0.042433434 RMS 0.011422313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024692873 RMS 0.007478285 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 4 5 DE= -2.81D-03 DEPred=-1.49D-02 R= 1.88D-01 Trust test= 1.88D-01 RLast= 5.42D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00284 0.00299 0.00369 0.01318 Eigenvalues --- 0.01328 0.01757 0.01765 0.01765 0.01766 Eigenvalues --- 0.01766 0.01768 0.01868 0.03735 0.15919 Eigenvalues --- 0.15991 0.15999 0.16000 0.16730 0.19622 Eigenvalues --- 0.22025 0.23384 0.24410 0.24879 0.24982 Eigenvalues --- 0.25195 0.26175 0.28103 0.29604 0.33308 Eigenvalues --- 0.33553 0.34769 0.34813 0.34822 0.34879 Eigenvalues --- 0.37723 0.38278 0.39080 0.41233 0.41668 Eigenvalues --- 0.41792 0.43894 0.45876 0.76841 0.87193 RFO step: Lambda=-2.66349085D-02 EMin= 2.35306504D-03 Quartic linear search produced a step of -0.42620. Iteration 1 RMS(Cart)= 0.15431975 RMS(Int)= 0.03233946 Iteration 2 RMS(Cart)= 0.03985267 RMS(Int)= 0.01131440 Iteration 3 RMS(Cart)= 0.00347661 RMS(Int)= 0.01081101 Iteration 4 RMS(Cart)= 0.00011810 RMS(Int)= 0.01081066 Iteration 5 RMS(Cart)= 0.00000728 RMS(Int)= 0.01081066 Iteration 6 RMS(Cart)= 0.00000045 RMS(Int)= 0.01081066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63137 -0.00532 0.00613 -0.03971 -0.03352 2.59785 R2 2.62579 -0.00122 -0.00357 0.00646 0.00282 2.62861 R3 2.04104 0.00055 -0.00192 0.01233 0.01040 2.05144 R4 2.63853 0.00043 0.02663 -0.07797 -0.05121 2.58731 R5 2.80217 0.00602 0.00025 0.00159 0.00184 2.80401 R6 2.65176 -0.00443 0.00401 -0.03050 -0.02642 2.62534 R7 2.84036 -0.00437 0.02570 -0.11136 -0.08565 2.75471 R8 2.62335 -0.00211 -0.00082 -0.00422 -0.00508 2.61827 R9 2.04145 0.00119 -0.00251 0.01536 0.01284 2.05429 R10 2.63104 -0.00042 -0.00845 0.02768 0.01910 2.65013 R11 2.04636 -0.00023 0.00034 -0.00210 -0.00177 2.04460 R12 2.04624 -0.00022 0.00029 -0.00187 -0.00158 2.04466 R13 2.52755 0.00570 0.00012 0.03156 0.03168 2.55922 R14 2.30260 -0.01896 -0.00469 -0.00758 -0.01227 2.29034 R15 1.83617 0.00063 -0.00143 0.01313 0.01170 1.84786 R16 2.31750 0.00198 -0.01580 0.05192 0.03612 2.35362 R17 2.28180 0.02469 0.02265 0.01788 0.04053 2.32233 A1 2.10333 -0.00425 0.01137 -0.05145 -0.04011 2.06321 A2 2.06590 0.00272 -0.00233 0.01546 0.01315 2.07905 A3 2.11340 0.00153 -0.00907 0.03617 0.02712 2.14051 A4 2.12082 0.00073 -0.01017 0.03509 0.02503 2.14585 A5 2.01871 0.00084 -0.03070 0.06376 0.03298 2.05169 A6 2.14213 -0.00161 0.04113 -0.09992 -0.05889 2.08325 A7 2.03591 0.00428 -0.00962 0.04643 0.03711 2.07302 A8 2.22973 -0.00834 0.04400 -0.12391 -0.08005 2.14968 A9 2.01141 0.00413 -0.03313 0.07609 0.04302 2.05444 A10 2.13735 -0.00484 0.01028 -0.05067 -0.04037 2.09699 A11 2.04407 0.00239 0.00064 0.00287 0.00349 2.04756 A12 2.10119 0.00245 -0.01090 0.04795 0.03704 2.13823 A13 2.08679 0.00082 0.00020 0.00273 0.00276 2.08955 A14 2.08445 0.00038 0.00205 -0.00504 -0.00291 2.08153 A15 2.11167 -0.00120 -0.00220 0.00230 0.00019 2.11186 A16 2.08042 0.00328 -0.00193 0.01788 0.01573 2.09615 A17 2.08684 -0.00134 0.00314 -0.01477 -0.01153 2.07531 A18 2.11589 -0.00194 -0.00122 -0.00306 -0.00418 2.11172 A19 1.97675 0.00348 0.04989 -0.12434 -0.07446 1.90228 A20 2.14478 0.00282 -0.01123 0.00637 -0.00481 2.13997 A21 2.16146 -0.00634 -0.04009 0.11772 0.07757 2.23903 A22 1.81757 0.01095 0.00887 0.03083 0.03971 1.85728 A23 2.00442 0.00948 0.04761 -0.03860 -0.04456 1.95985 A24 1.99830 0.02128 0.01174 0.08081 0.03908 2.03738 A25 2.18806 -0.00816 -0.02013 0.15302 0.07795 2.26600 D1 -0.05647 0.00027 0.00290 -0.00151 0.00151 -0.05496 D2 3.02742 -0.00057 0.00951 -0.02524 -0.01571 3.01171 D3 3.12074 0.00019 0.00426 -0.00841 -0.00410 3.11664 D4 -0.07856 -0.00065 0.01086 -0.03215 -0.02132 -0.09987 D5 0.01088 0.00012 -0.00114 0.00272 0.00145 0.01234 D6 -3.12199 -0.00003 0.00036 -0.00270 -0.00238 -3.12437 D7 3.11588 0.00022 -0.00237 0.00932 0.00692 3.12280 D8 -0.01699 0.00007 -0.00087 0.00390 0.00309 -0.01391 D9 0.06030 -0.00025 -0.00108 -0.00287 -0.00408 0.05622 D10 -2.95602 -0.00141 -0.01363 0.00439 -0.00857 -2.96460 D11 -3.01946 0.00056 -0.00612 0.01670 0.01030 -3.00915 D12 0.24741 -0.00059 -0.01867 0.02396 0.00581 0.25321 D13 -2.04879 -0.02182 -0.11559 -0.15754 -0.26762 -2.31642 D14 0.66981 0.02436 0.05226 0.30094 0.34742 1.01723 D15 1.03432 -0.02259 -0.11048 -0.17657 -0.28127 0.75304 D16 -2.53027 0.02360 0.05737 0.28190 0.33377 -2.19650 D17 -0.02152 0.00032 -0.00339 0.01078 0.00717 -0.01436 D18 -3.12669 -0.00003 -0.00395 0.00498 0.00080 -3.12589 D19 3.01064 0.00040 0.01167 -0.01004 0.00244 3.01307 D20 -0.09453 0.00005 0.01111 -0.01584 -0.00393 -0.09846 D21 0.14875 0.00260 -0.00657 0.06382 0.05642 0.20517 D22 -3.01338 0.00059 -0.03692 0.05210 0.01568 -2.99770 D23 -2.86906 0.00144 -0.01985 0.07256 0.05221 -2.81686 D24 0.25199 -0.00057 -0.05020 0.06084 0.01148 0.26346 D25 -0.02175 -0.00000 0.00501 -0.00929 -0.00405 -0.02579 D26 -3.13819 -0.00019 0.00287 -0.00904 -0.00608 3.13891 D27 3.08226 0.00035 0.00582 -0.00430 0.00187 3.08413 D28 -0.03419 0.00017 0.00368 -0.00405 -0.00017 -0.03435 D29 0.02716 -0.00017 -0.00243 0.00202 -0.00040 0.02676 D30 -3.12330 -0.00001 -0.00392 0.00748 0.00348 -3.11982 D31 -3.13998 0.00004 -0.00021 0.00165 0.00163 -3.13835 D32 -0.00725 0.00020 -0.00170 0.00711 0.00550 -0.00175 D33 3.11385 -0.00039 -0.01361 0.00347 -0.01138 3.10248 D34 -0.00697 0.00152 0.01551 0.01687 0.03362 0.02665 Item Value Threshold Converged? Maximum Force 0.024693 0.000450 NO RMS Force 0.007478 0.000300 NO Maximum Displacement 0.778422 0.001800 NO RMS Displacement 0.182802 0.001200 NO Predicted change in Energy=-2.578116D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015230 -0.121168 0.076258 2 6 0 0.002822 0.016121 1.443990 3 6 0 1.161283 0.107869 2.167948 4 6 0 2.373706 0.128874 1.489963 5 6 0 2.399532 0.040598 0.107492 6 6 0 1.198637 -0.101342 -0.602722 7 1 0 1.196386 -0.192268 -1.680881 8 1 0 3.351620 0.060854 -0.406066 9 1 0 3.279158 0.187099 2.088728 10 6 0 1.199708 0.038340 3.623510 11 8 0 -0.005601 -0.381099 4.076701 12 1 0 0.073096 -0.448862 5.049019 13 8 0 2.204691 0.264886 4.261961 14 7 0 -1.301334 0.162787 2.136367 15 8 0 -1.297046 1.098131 2.958765 16 8 0 -2.114853 -0.745135 1.981075 17 1 0 -0.969626 -0.211810 -0.433042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374724 0.000000 3 C 2.410769 1.369147 0.000000 4 C 2.787131 2.374009 1.389272 0.000000 5 C 2.420376 2.744275 2.404842 1.385527 0.000000 6 C 1.391000 2.373352 2.778808 2.411040 1.402391 7 H 2.135558 3.351543 3.860673 3.397567 2.167964 8 H 3.406090 3.826115 3.380139 2.134448 1.081953 9 H 3.872733 3.343546 2.120837 1.087085 2.172671 10 C 3.752935 2.486632 1.457729 2.436902 3.715100 11 O 4.008891 2.662522 2.289988 3.551393 4.660162 12 H 4.984329 3.635572 3.129644 4.277086 5.483663 13 O 4.753651 3.584839 2.344834 2.780474 4.165078 14 N 2.445147 1.483820 2.463432 3.731610 4.222283 15 O 3.382098 2.270450 2.765753 4.070782 4.786734 16 O 2.902771 2.313551 3.390517 4.599157 4.950491 17 H 1.085575 2.126231 3.377590 3.871935 3.421566 6 7 8 9 10 6 C 0.000000 7 H 1.081989 0.000000 8 H 2.168021 2.516794 0.000000 9 H 3.414040 4.323403 2.499037 0.000000 10 C 4.228540 5.309403 4.568229 2.588783 0.000000 11 O 4.839985 5.884742 5.617958 3.881305 1.354283 12 H 5.773195 6.827824 6.384864 4.409830 1.881142 13 O 4.981105 6.045084 4.811190 2.425587 1.211995 14 N 3.717826 4.575593 5.303238 4.580805 2.912438 15 O 4.511248 5.422974 5.831649 4.746429 2.792638 16 O 4.250846 4.967886 6.019168 5.475035 3.781236 17 H 2.177696 2.499818 4.329923 4.956875 4.606973 11 12 13 14 15 11 O 0.000000 12 H 0.977848 0.000000 13 O 2.310196 2.381721 0.000000 14 N 2.395754 3.278218 4.101315 0.000000 15 O 2.259588 2.939327 3.828157 1.245481 0.000000 16 O 2.995516 3.779838 4.988091 1.228923 2.241052 17 H 4.614736 5.585379 5.687405 2.617674 3.650685 16 17 16 O 0.000000 17 H 2.724692 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406256 -1.456108 -0.040041 2 6 0 -0.264569 -0.693375 0.028187 3 6 0 -0.282982 0.675626 0.035945 4 6 0 -1.509580 1.327939 0.040612 5 6 0 -2.686490 0.597082 0.020218 6 6 0 -2.634494 -0.803194 -0.036560 7 1 0 -3.540627 -1.393325 -0.073576 8 1 0 -3.633804 1.119744 0.026700 9 1 0 -1.496583 2.414908 0.031581 10 6 0 0.917405 1.490174 -0.107422 11 8 0 1.943584 0.697799 -0.498804 12 1 0 2.716271 1.285102 -0.618034 13 8 0 0.913029 2.692483 0.045436 14 7 0 1.027128 -1.404556 0.193909 15 8 0 1.733752 -0.898892 1.086215 16 8 0 1.320239 -2.227089 -0.670833 17 1 0 -1.318194 -2.537799 -0.065790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3011697 1.0848108 0.6382408 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 378 symmetry adapted cartesian basis functions of A symmetry. There are 354 symmetry adapted basis functions of A symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 697.5158862897 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.35D-06 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262243/Gau-5362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980475 0.018807 -0.001550 -0.195735 Ang= 22.68 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -625.489083338 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000782033 0.001111126 -0.006778503 2 6 -0.026069355 0.003787682 -0.012205591 3 6 0.016417209 0.001578668 -0.005256924 4 6 0.003939894 -0.001292177 -0.001616958 5 6 -0.005166094 -0.000878399 -0.004453227 6 6 0.004362536 -0.000249914 0.001495390 7 1 0.001947707 0.000170518 -0.000636847 8 1 -0.000685758 -0.000045891 -0.002172991 9 1 -0.001999888 -0.000248464 -0.003595689 10 6 0.004582698 0.000478848 0.003175943 11 8 0.035920359 -0.014725205 0.045129031 12 1 -0.003387614 -0.001086269 -0.005431819 13 8 -0.017850485 -0.004040898 0.007479857 14 7 0.024224802 0.003550171 0.020857466 15 8 -0.035989221 -0.008826682 -0.037290857 16 8 -0.004303814 0.020488125 0.002025577 17 1 0.003274992 0.000228761 -0.000723857 ------------------------------------------------------------------- Cartesian Forces: Max 0.045129031 RMS 0.013695041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074584236 RMS 0.022562741 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 1.23D-02 DEPred=-2.58D-02 R=-4.79D-01 Trust test=-4.79D-01 RLast= 6.72D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00281 0.00306 0.00369 0.01332 Eigenvalues --- 0.01339 0.01760 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01767 0.01833 0.09528 0.15783 Eigenvalues --- 0.15987 0.15998 0.16001 0.16132 0.19958 Eigenvalues --- 0.21986 0.22919 0.24468 0.24779 0.24980 Eigenvalues --- 0.25147 0.25360 0.29126 0.31477 0.33409 Eigenvalues --- 0.34560 0.34812 0.34813 0.34841 0.36045 Eigenvalues --- 0.38370 0.38615 0.40940 0.41603 0.41786 Eigenvalues --- 0.43011 0.45632 0.64203 0.75508 0.86953 RFO step: Lambda=-2.44913903D-02 EMin= 2.32060698D-03 Quartic linear search produced a step of -0.60722. Iteration 1 RMS(Cart)= 0.16640072 RMS(Int)= 0.01372103 Iteration 2 RMS(Cart)= 0.01616856 RMS(Int)= 0.00740110 Iteration 3 RMS(Cart)= 0.00017954 RMS(Int)= 0.00740029 Iteration 4 RMS(Cart)= 0.00000135 RMS(Int)= 0.00740029 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00740029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59785 0.01333 0.02036 -0.01259 0.00777 2.60562 R2 2.62861 -0.00458 -0.00171 -0.00695 -0.00861 2.62000 R3 2.05144 -0.00256 -0.00632 0.00141 -0.00491 2.04653 R4 2.58731 0.05940 0.03110 0.02029 0.05132 2.63864 R5 2.80401 0.00890 -0.00112 0.00239 0.00127 2.80529 R6 2.62534 0.01199 0.01604 -0.01363 0.00237 2.62771 R7 2.75471 0.05171 0.05201 0.01218 0.06419 2.81890 R8 2.61827 -0.00003 0.00309 -0.00420 -0.00111 2.61716 R9 2.05429 -0.00366 -0.00780 0.00119 -0.00661 2.04768 R10 2.65013 -0.01622 -0.01160 -0.00889 -0.02044 2.62969 R11 2.04460 0.00043 0.00107 -0.00081 0.00026 2.04486 R12 2.04466 0.00062 0.00096 -0.00065 0.00031 2.04497 R13 2.55922 -0.01077 -0.01924 0.01601 -0.00322 2.55600 R14 2.29034 -0.01162 0.00745 -0.03499 -0.02754 2.26280 R15 1.84786 -0.00560 -0.00710 -0.00620 -0.01331 1.83456 R16 2.35362 -0.03138 -0.02193 -0.01669 -0.03863 2.31499 R17 2.32233 -0.01254 -0.02461 0.07523 0.05062 2.37295 A1 2.06321 0.01429 0.02436 -0.01050 0.01392 2.07713 A2 2.07905 -0.00486 -0.00798 0.01102 0.00294 2.08199 A3 2.14051 -0.00950 -0.01647 -0.00080 -0.01730 2.12321 A4 2.14585 -0.01372 -0.01520 -0.00140 -0.01682 2.12903 A5 2.05169 -0.04765 -0.02003 -0.02968 -0.04979 2.00190 A6 2.08325 0.06108 0.03576 0.02768 0.06300 2.14624 A7 2.07302 -0.02220 -0.02253 0.00803 -0.01466 2.05837 A8 2.14968 0.07458 0.04861 0.01092 0.05959 2.20926 A9 2.05444 -0.05268 -0.02613 -0.01847 -0.04449 2.00995 A10 2.09699 0.01673 0.02451 -0.01304 0.01141 2.10840 A11 2.04756 -0.00640 -0.00212 0.00845 0.00634 2.05390 A12 2.13823 -0.01040 -0.02249 0.00445 -0.01802 2.12021 A13 2.08955 0.00375 -0.00168 0.00567 0.00405 2.09360 A14 2.08153 0.00039 0.00177 0.00509 0.00683 2.08837 A15 2.11186 -0.00415 -0.00012 -0.01074 -0.01089 2.10098 A16 2.09615 0.00086 -0.00955 0.01066 0.00122 2.09737 A17 2.07531 0.00157 0.00700 -0.00012 0.00680 2.08211 A18 2.11172 -0.00244 0.00254 -0.01059 -0.00813 2.10359 A19 1.90228 0.06431 0.04522 0.05685 0.10036 2.00265 A20 2.13997 -0.01391 0.00292 -0.00837 -0.00752 2.13245 A21 2.23903 -0.05129 -0.04710 -0.05704 -0.10551 2.13352 A22 1.85728 0.00600 -0.02411 0.07145 0.04733 1.90461 A23 1.95985 0.03614 0.02706 0.02072 0.08476 2.04461 A24 2.03738 0.00417 -0.02373 0.01681 0.03006 2.06744 A25 2.26600 -0.02884 -0.04733 -0.08656 -0.09682 2.16918 D1 -0.05496 -0.00413 -0.00092 -0.00519 -0.00649 -0.06145 D2 3.01171 -0.00615 0.00954 -0.05703 -0.04592 2.96579 D3 3.11664 -0.00136 0.00249 0.00510 0.00712 3.12376 D4 -0.09987 -0.00338 0.01294 -0.04674 -0.03231 -0.13218 D5 0.01234 -0.00057 -0.00088 -0.00682 -0.00732 0.00501 D6 -3.12437 0.00150 0.00144 0.00275 0.00435 -3.12002 D7 3.12280 -0.00334 -0.00420 -0.01729 -0.02088 3.10192 D8 -0.01391 -0.00127 -0.00187 -0.00772 -0.00921 -0.02312 D9 0.05622 0.00659 0.00248 0.01691 0.01939 0.07561 D10 -2.96460 0.01337 0.00521 0.01343 0.01824 -2.94636 D11 -3.00915 0.01317 -0.00626 0.07202 0.06705 -2.94211 D12 0.25321 0.01995 -0.00353 0.06855 0.06591 0.31912 D13 -2.31642 0.04051 0.16251 0.03657 0.19829 -2.11813 D14 1.01723 -0.01040 -0.21096 0.27998 0.07048 1.08771 D15 0.75304 0.03544 0.17080 -0.01453 0.15480 0.90785 D16 -2.19650 -0.01547 -0.20267 0.22889 0.02700 -2.16950 D17 -0.01436 -0.00548 -0.00435 -0.01555 -0.01968 -0.03404 D18 -3.12589 -0.00282 -0.00049 -0.01033 -0.01073 -3.13662 D19 3.01307 -0.00313 -0.00148 -0.01033 -0.01160 3.00147 D20 -0.09846 -0.00046 0.00239 -0.00511 -0.00265 -0.10111 D21 0.20517 0.01986 -0.03426 0.24650 0.21383 0.41900 D22 -2.99770 0.00389 -0.00952 0.10708 0.09619 -2.90151 D23 -2.81686 0.02471 -0.03170 0.24136 0.21102 -2.60584 D24 0.26346 0.00875 -0.00697 0.10194 0.09338 0.35684 D25 -0.02579 0.00073 0.00246 0.00377 0.00605 -0.01974 D26 3.13891 0.00178 0.00369 0.00272 0.00635 -3.13793 D27 3.08413 -0.00198 -0.00113 -0.00169 -0.00279 3.08134 D28 -0.03435 -0.00093 0.00010 -0.00274 -0.00249 -0.03685 D29 0.02676 0.00263 0.00024 0.00788 0.00811 0.03487 D30 -3.11982 0.00053 -0.00211 -0.00187 -0.00366 -3.12348 D31 -3.13835 0.00163 -0.00099 0.00916 0.00805 -3.13030 D32 -0.00175 -0.00047 -0.00334 -0.00058 -0.00372 -0.00547 D33 3.10248 -0.00799 0.00691 -0.06202 -0.05188 3.05059 D34 0.02665 0.00707 -0.02041 0.08503 0.06138 0.08803 Item Value Threshold Converged? Maximum Force 0.074584 0.000450 NO RMS Force 0.022563 0.000300 NO Maximum Displacement 0.625451 0.001800 NO RMS Displacement 0.172899 0.001200 NO Predicted change in Energy=-2.530575D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017218 -0.123060 0.065582 2 6 0 -0.041833 0.030910 1.435572 3 6 0 1.129110 0.115293 2.191511 4 6 0 2.342751 0.131833 1.513016 5 6 0 2.385120 0.026039 0.132772 6 6 0 1.204821 -0.122322 -0.589282 7 1 0 1.228373 -0.222610 -1.666520 8 1 0 3.340072 0.037559 -0.376008 9 1 0 3.248995 0.192641 2.103933 10 6 0 1.234385 0.048445 3.677985 11 8 0 0.213817 -0.595006 4.289439 12 1 0 0.404070 -0.663073 5.238984 13 8 0 2.230510 0.366011 4.261686 14 7 0 -1.392480 0.251076 2.010896 15 8 0 -1.568154 1.284142 2.645434 16 8 0 -2.253389 -0.653617 1.879824 17 1 0 -0.952000 -0.200388 -0.475756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378835 0.000000 3 C 2.427026 1.396306 0.000000 4 C 2.780197 2.387975 1.390523 0.000000 5 C 2.407898 2.754525 2.413282 1.384940 0.000000 6 C 1.386445 2.382784 2.791953 2.403983 1.391574 7 H 2.135786 3.361647 3.874072 3.387760 2.153449 8 H 3.390015 3.836554 3.389182 2.138212 1.082092 9 H 3.862990 3.361906 2.123103 1.083586 2.158590 10 C 3.826929 2.580204 1.491696 2.433623 3.727362 11 O 4.256416 2.932862 2.396578 3.573399 4.730553 12 H 5.218543 3.891836 3.227790 4.274717 5.520221 13 O 4.785266 3.641806 2.358298 2.760911 4.145771 14 N 2.411550 1.484493 2.531694 3.770154 4.224719 15 O 3.322838 2.316034 2.974472 4.231473 4.850223 16 O 2.928041 2.357311 3.482767 4.677177 5.002988 17 H 1.082979 2.129572 3.397791 3.862768 3.399698 6 7 8 9 10 6 C 0.000000 7 H 1.082152 0.000000 8 H 2.151823 2.488450 0.000000 9 H 3.395770 4.297867 2.486454 0.000000 10 C 4.270785 5.351377 4.568249 2.560681 0.000000 11 O 5.000744 6.053218 5.651549 3.822189 1.352576 12 H 5.907817 6.968463 6.374883 4.319073 1.905885 13 O 4.982208 6.041058 4.779877 2.392336 1.197422 14 N 3.694094 4.540555 5.304711 4.642775 3.117798 15 O 4.486749 5.355726 5.896928 4.968855 3.232233 16 O 4.282287 4.988485 6.070693 5.571589 3.986331 17 H 2.161218 2.484439 4.299820 4.945466 4.700613 11 12 13 14 15 11 O 0.000000 12 H 0.970807 0.000000 13 O 2.234138 2.313008 0.000000 14 N 2.913383 3.805761 4.266769 0.000000 15 O 3.067470 3.795763 4.229075 1.225040 0.000000 16 O 3.449171 4.283239 5.178634 1.255712 2.193311 17 H 4.921578 5.891626 5.735202 2.565401 3.510740 16 17 16 O 0.000000 17 H 2.729063 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468878 -1.372074 -0.129344 2 6 0 -0.273584 -0.695176 -0.009893 3 6 0 -0.216188 0.698382 0.056220 4 6 0 -1.416863 1.398919 0.090615 5 6 0 -2.628949 0.732689 0.019594 6 6 0 -2.653826 -0.652489 -0.111336 7 1 0 -3.595374 -1.180873 -0.184485 8 1 0 -3.552130 1.296639 0.044532 9 1 0 -1.367493 2.480380 0.137137 10 6 0 1.008500 1.543633 -0.047921 11 8 0 2.039528 0.967633 -0.707215 12 1 0 2.758763 1.613188 -0.799016 13 8 0 1.011615 2.701966 0.255519 14 7 0 0.913123 -1.563235 0.194849 15 8 0 1.571401 -1.379430 1.211514 16 8 0 1.218021 -2.382278 -0.706827 17 1 0 -1.461422 -2.453117 -0.193647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1367730 1.0773981 0.6095716 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 378 symmetry adapted cartesian basis functions of A symmetry. There are 354 symmetry adapted basis functions of A symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 681.7479060978 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.43D-06 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262243/Gau-5362.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.985252 -0.002433 0.006849 -0.170956 Ang= -19.70 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999347 -0.025082 0.005504 0.025436 Ang= -4.14 deg. 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) = -625.507584280 A.U. after 14 cycles NFock= 14 Conv=0.10D-07 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000802320 0.001407875 -0.003421894 2 6 -0.010382911 0.003410821 -0.001561882 3 6 -0.007350077 0.001154114 0.004195937 4 6 0.002297646 -0.002164211 -0.000659488 5 6 -0.000821359 -0.000490277 -0.003657497 6 6 0.003396253 -0.000475244 -0.002635923 7 1 0.000700712 -0.000198950 -0.000522474 8 1 0.000078803 0.000140020 -0.000710514 9 1 -0.001057840 0.000110284 -0.001211320 10 6 -0.002930185 -0.014980423 0.002948396 11 8 -0.006381847 0.004058072 -0.007692729 12 1 0.002425953 0.002681569 -0.002319927 13 8 0.009267950 0.010028983 0.009049581 14 7 -0.020686684 -0.026103074 0.022565129 15 8 0.003856414 -0.004685643 -0.008817468 16 8 0.027362312 0.026146005 -0.005441437 17 1 0.001027180 -0.000039919 -0.000106492 ------------------------------------------------------------------- Cartesian Forces: Max 0.027362312 RMS 0.008963386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037028828 RMS 0.006236000 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 DE= -6.16D-03 DEPred=-2.53D-02 R= 2.44D-01 Trust test= 2.44D-01 RLast= 7.46D-01 DXMaxT set to 4.24D-01 ITU= 0 -1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00326 0.00369 0.00550 0.01322 Eigenvalues --- 0.01396 0.01762 0.01765 0.01765 0.01766 Eigenvalues --- 0.01766 0.01768 0.02038 0.09205 0.15834 Eigenvalues --- 0.15983 0.15997 0.16000 0.16292 0.21795 Eigenvalues --- 0.22006 0.23126 0.24401 0.24805 0.25019 Eigenvalues --- 0.25220 0.25432 0.29161 0.32188 0.33596 Eigenvalues --- 0.34791 0.34813 0.34832 0.34846 0.36584 Eigenvalues --- 0.38347 0.39467 0.41104 0.41605 0.41789 Eigenvalues --- 0.44140 0.46598 0.56973 0.76924 0.87211 RFO step: Lambda=-4.57243223D-03 EMin= 2.38696537D-03 Quartic linear search produced a step of -0.38535. Iteration 1 RMS(Cart)= 0.10331595 RMS(Int)= 0.01878721 Iteration 2 RMS(Cart)= 0.02232960 RMS(Int)= 0.00733588 Iteration 3 RMS(Cart)= 0.00089199 RMS(Int)= 0.00729290 Iteration 4 RMS(Cart)= 0.00000884 RMS(Int)= 0.00729290 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00729290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60562 0.00643 0.00992 0.00451 0.01441 2.62003 R2 2.62000 0.00363 0.00223 -0.00079 0.00143 2.62143 R3 2.04653 -0.00083 -0.00212 -0.00091 -0.00303 2.04350 R4 2.63864 -0.00257 -0.00004 0.02083 0.02078 2.65942 R5 2.80529 -0.00705 -0.00120 -0.00177 -0.00297 2.80231 R6 2.62771 0.00492 0.00927 0.00356 0.01285 2.64056 R7 2.81890 0.00207 0.00827 0.01914 0.02741 2.84631 R8 2.61716 0.00462 0.00239 0.00090 0.00330 2.62046 R9 2.04768 -0.00154 -0.00240 -0.00161 -0.00402 2.04366 R10 2.62969 -0.00123 0.00052 -0.00966 -0.00913 2.62056 R11 2.04486 0.00041 0.00058 0.00019 0.00077 2.04563 R12 2.04497 0.00055 0.00049 0.00050 0.00100 2.04597 R13 2.55600 -0.00475 -0.01096 -0.00525 -0.01622 2.53978 R14 2.26280 0.01478 0.01534 -0.00716 0.00818 2.27098 R15 1.83456 -0.00198 0.00062 -0.00476 -0.00414 1.83042 R16 2.31499 -0.00907 0.00097 -0.01365 -0.01269 2.30230 R17 2.37295 -0.03703 -0.03512 -0.02929 -0.06442 2.30854 A1 2.07713 0.00048 0.01009 0.00273 0.01272 2.08986 A2 2.08199 0.00038 -0.00620 0.00372 -0.00250 2.07949 A3 2.12321 -0.00082 -0.00378 -0.00585 -0.00966 2.11355 A4 2.12903 0.00101 -0.00316 -0.00303 -0.00612 2.12292 A5 2.00190 0.00877 0.00648 -0.01808 -0.01151 1.99039 A6 2.14624 -0.00967 -0.00158 0.02117 0.01975 2.16599 A7 2.05837 -0.00174 -0.00865 -0.00743 -0.01614 2.04223 A8 2.20926 -0.00830 0.00789 0.02331 0.03118 2.24044 A9 2.00995 0.01011 0.00057 -0.01381 -0.01333 1.99662 A10 2.10840 0.00106 0.01116 0.00424 0.01540 2.12380 A11 2.05390 -0.00010 -0.00379 0.00008 -0.00375 2.05015 A12 2.12021 -0.00094 -0.00733 -0.00390 -0.01127 2.10894 A13 2.09360 0.00056 -0.00262 0.00270 0.00009 2.09369 A14 2.08837 0.00031 -0.00151 0.00414 0.00261 2.09098 A15 2.10098 -0.00086 0.00412 -0.00667 -0.00257 2.09841 A16 2.09737 -0.00127 -0.00653 0.00159 -0.00496 2.09241 A17 2.08211 0.00133 0.00182 0.00358 0.00541 2.08752 A18 2.10359 -0.00006 0.00474 -0.00515 -0.00040 2.10319 A19 2.00265 -0.01227 -0.00998 0.04470 0.00186 2.00450 A20 2.13245 0.00816 0.00475 0.02774 -0.00123 2.13122 A21 2.13352 0.00559 0.01077 -0.00341 -0.02595 2.10757 A22 1.90461 -0.00681 -0.03354 0.01372 -0.01982 1.88479 A23 2.04461 -0.00089 -0.01549 0.01665 0.01574 2.06035 A24 2.06744 -0.00663 -0.02664 0.00088 -0.01118 2.05625 A25 2.16918 0.00819 0.00727 -0.02449 -0.00264 2.16654 D1 -0.06145 0.00119 0.00192 0.01433 0.01630 -0.04515 D2 2.96579 0.00152 0.02375 0.01625 0.03969 3.00549 D3 3.12376 0.00030 -0.00117 -0.00078 -0.00190 3.12186 D4 -0.13218 0.00064 0.02066 0.00114 0.02149 -0.11069 D5 0.00501 -0.00030 0.00226 -0.00707 -0.00484 0.00017 D6 -3.12002 -0.00056 -0.00076 -0.00856 -0.00935 -3.12937 D7 3.10192 0.00064 0.00538 0.00867 0.01392 3.11584 D8 -0.02312 0.00039 0.00236 0.00718 0.00941 -0.01370 D9 0.07561 -0.00161 -0.00590 -0.01318 -0.01904 0.05657 D10 -2.94636 -0.00304 -0.00373 -0.03410 -0.03789 -2.98425 D11 -2.94211 -0.00326 -0.02981 -0.01252 -0.04257 -2.98468 D12 0.31912 -0.00469 -0.02763 -0.03344 -0.06143 0.25769 D13 -2.11813 0.00342 0.02672 -0.06120 -0.03439 -2.15252 D14 1.08771 -0.00784 -0.16104 0.05400 -0.10707 0.98064 D15 0.90785 0.00457 0.04874 -0.06107 -0.01231 0.89554 D16 -2.16950 -0.00670 -0.13902 0.05413 -0.08499 -2.25448 D17 -0.03404 0.00091 0.00482 0.00436 0.00925 -0.02479 D18 -3.13662 0.00026 0.00383 -0.00763 -0.00373 -3.14035 D19 3.00147 0.00101 0.00353 0.02542 0.02861 3.03008 D20 -0.10111 0.00036 0.00253 0.01343 0.01563 -0.08548 D21 0.41900 -0.00498 -0.10414 -0.09449 -0.19686 0.22214 D22 -2.90151 0.00448 -0.04311 0.32474 0.28003 -2.62148 D23 -2.60584 -0.00571 -0.10143 -0.11520 -0.21504 -2.82087 D24 0.35684 0.00375 -0.04041 0.30403 0.26185 0.61869 D25 -0.01974 -0.00001 -0.00077 0.00245 0.00162 -0.01813 D26 -3.13793 -0.00038 -0.00010 -0.00568 -0.00582 3.13943 D27 3.08134 0.00068 0.00036 0.01500 0.01523 3.09656 D28 -0.03685 0.00031 0.00103 0.00688 0.00779 -0.02906 D29 0.03487 -0.00038 -0.00297 -0.00093 -0.00393 0.03094 D30 -3.12348 -0.00012 0.00007 0.00066 0.00067 -3.12281 D31 -3.13030 0.00001 -0.00373 0.00740 0.00361 -3.12669 D32 -0.00547 0.00027 -0.00069 0.00900 0.00822 0.00275 D33 3.05059 0.00564 0.02438 0.27151 0.29016 -2.94244 D34 0.08803 -0.00412 -0.03661 -0.15157 -0.18245 -0.09441 Item Value Threshold Converged? Maximum Force 0.037029 0.000450 NO RMS Force 0.006236 0.000300 NO Maximum Displacement 0.560496 0.001800 NO RMS Displacement 0.113723 0.001200 NO Predicted change in Energy=-6.228758D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015152 -0.074787 0.061972 2 6 0 -0.038064 -0.006374 1.446555 3 6 0 1.147737 0.021480 2.203923 4 6 0 2.352298 0.047457 1.496203 5 6 0 2.383545 0.016728 0.110208 6 6 0 1.199708 -0.063053 -0.607581 7 1 0 1.214680 -0.105088 -1.689340 8 1 0 3.334096 0.040200 -0.407198 9 1 0 3.268150 0.067759 2.070972 10 6 0 1.305981 -0.091456 3.697526 11 8 0 0.206370 -0.501415 4.352589 12 1 0 0.354914 -0.366472 5.300186 13 8 0 2.210216 0.438023 4.285929 14 7 0 -1.395522 0.155939 2.021023 15 8 0 -1.600670 1.114680 2.744246 16 8 0 -2.240628 -0.677113 1.730878 17 1 0 -0.950707 -0.112634 -0.479025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386461 0.000000 3 C 2.439166 1.407304 0.000000 4 C 2.770700 2.391483 1.397322 0.000000 5 C 2.400927 2.765962 2.431232 1.386688 0.000000 6 C 1.387200 2.398909 2.813254 2.401371 1.386742 7 H 2.140210 3.378305 3.895894 3.386020 2.149292 8 H 3.383904 3.848380 3.405653 2.141709 1.082500 9 H 3.851814 3.365478 2.125081 1.081461 2.151681 10 C 3.868194 2.623083 1.506203 2.441290 3.747226 11 O 4.317462 2.958014 2.403405 3.614582 4.796495 12 H 5.259364 3.890318 3.219615 4.316383 5.585523 13 O 4.801775 3.648876 2.374262 2.820513 4.200497 14 N 2.407599 1.482920 2.553369 3.785942 4.236973 15 O 3.335160 2.320023 3.006788 4.280483 4.900778 16 O 2.846188 2.319919 3.491822 4.655647 4.948835 17 H 1.081375 2.133557 3.408762 3.851882 3.388386 6 7 8 9 10 6 C 0.000000 7 H 1.082679 0.000000 8 H 2.146258 2.481314 0.000000 9 H 3.386770 4.287956 2.479201 0.000000 10 C 4.306512 5.387657 4.580322 2.553651 0.000000 11 O 5.077614 6.138295 5.721153 3.860600 1.343994 12 H 5.975571 7.047056 6.450980 4.370735 1.883795 13 O 5.021816 6.081932 4.842190 2.482408 1.201752 14 N 3.700369 4.544016 5.317795 4.664773 3.189041 15 O 4.523706 5.391726 5.952985 5.025411 3.288180 16 O 4.204923 4.895330 6.013606 5.569303 4.097455 17 H 2.154825 2.480689 4.288129 4.932928 4.747280 11 12 13 14 15 11 O 0.000000 12 H 0.968615 0.000000 13 O 2.214134 2.262317 0.000000 14 N 2.904199 3.753645 4.267402 0.000000 15 O 2.909282 3.542731 4.166234 1.218327 0.000000 16 O 3.590549 4.424172 5.251841 1.221624 2.155687 17 H 4.983419 5.930292 5.744514 2.553474 3.509733 16 17 16 O 0.000000 17 H 2.620344 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.651982 -1.153294 -0.039655 2 6 0 -0.362336 -0.644928 -0.014110 3 6 0 -0.114668 0.740371 -0.024555 4 6 0 -1.227842 1.584327 0.008509 5 6 0 -2.521070 1.084006 0.020567 6 6 0 -2.734167 -0.285600 -0.022141 7 1 0 -3.740360 -0.685221 -0.030655 8 1 0 -3.361483 1.765724 0.048352 9 1 0 -1.045994 2.650351 -0.000451 10 6 0 1.202176 1.453489 -0.185898 11 8 0 2.217393 0.677483 -0.602390 12 1 0 3.039432 1.179230 -0.498871 13 8 0 1.413301 2.525863 0.313751 14 7 0 0.690629 -1.676598 0.147054 15 8 0 1.460219 -1.568041 1.085280 16 8 0 0.725195 -2.587688 -0.666018 17 1 0 -1.795527 -2.225058 -0.049037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1368150 1.0776812 0.5981758 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 378 symmetry adapted cartesian basis functions of A symmetry. There are 354 symmetry adapted basis functions of A symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 681.4030503943 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.42D-06 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262243/Gau-5362.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997383 0.002242 -0.005454 0.072059 Ang= 8.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -625.504412745 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000428087 0.001474716 0.000883997 2 6 -0.000398807 0.001689257 0.000796019 3 6 0.003217012 -0.015281609 -0.001075767 4 6 -0.001171124 -0.001897718 0.000208079 5 6 0.001772426 0.000861891 -0.000463347 6 6 -0.000025723 -0.000271813 -0.002062108 7 1 0.000008031 -0.000068811 -0.000122342 8 1 0.000215455 -0.000045821 0.000015267 9 1 0.000427084 -0.000017223 0.000041180 10 6 -0.028441696 0.044350674 0.002317592 11 8 -0.003485083 -0.017152762 -0.008468437 12 1 0.001820486 0.000583609 0.000266066 13 8 0.020112360 -0.010569099 0.001336188 14 7 -0.001931292 -0.006068679 0.013272059 15 8 0.006177570 0.006379177 -0.000145626 16 8 0.001552884 -0.004274436 -0.006974659 17 1 -0.000277672 0.000308648 0.000175838 ------------------------------------------------------------------- Cartesian Forces: Max 0.044350674 RMS 0.009194750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012787435 RMS 0.005245080 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 3.17D-03 DEPred=-6.23D-03 R=-5.09D-01 Trust test=-5.09D-01 RLast= 6.26D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00354 0.00366 0.01177 0.01313 Eigenvalues --- 0.01489 0.01762 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01766 0.04338 0.06834 0.15236 Eigenvalues --- 0.15981 0.15994 0.16002 0.16006 0.18407 Eigenvalues --- 0.21982 0.23027 0.24396 0.24452 0.24759 Eigenvalues --- 0.25000 0.25217 0.29197 0.30999 0.33400 Eigenvalues --- 0.34538 0.34812 0.34813 0.34840 0.35939 Eigenvalues --- 0.38324 0.38496 0.40909 0.41608 0.41745 Eigenvalues --- 0.42232 0.45399 0.63193 0.74097 0.86884 RFO step: Lambda=-1.68661006D-02 EMin= 2.38734526D-03 Quartic linear search produced a step of -0.60972. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.698 Iteration 1 RMS(Cart)= 0.07546572 RMS(Int)= 0.00804760 Iteration 2 RMS(Cart)= 0.01333337 RMS(Int)= 0.00175920 Iteration 3 RMS(Cart)= 0.00015869 RMS(Int)= 0.00175593 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00175593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62003 -0.00003 -0.00879 0.02135 0.01255 2.63258 R2 2.62143 0.00235 -0.00087 0.01368 0.01284 2.63427 R3 2.04350 0.00014 0.00185 -0.00202 -0.00017 2.04333 R4 2.65942 -0.01017 -0.01267 -0.01515 -0.02787 2.63155 R5 2.80231 -0.00336 0.00181 -0.01910 -0.01729 2.78503 R6 2.64056 -0.00010 -0.00783 0.01895 0.01109 2.65165 R7 2.84631 -0.00685 -0.01671 0.00002 -0.01670 2.82961 R8 2.62046 0.00155 -0.00201 0.01340 0.01140 2.63186 R9 2.04366 0.00038 0.00245 -0.00335 -0.00090 2.04277 R10 2.62056 0.00239 0.00557 0.00253 0.00813 2.62870 R11 2.04563 0.00018 -0.00047 0.00177 0.00130 2.04693 R12 2.04597 0.00013 -0.00061 0.00212 0.00151 2.04748 R13 2.53978 0.00242 0.00989 -0.01409 -0.00420 2.53558 R14 2.27098 0.01113 -0.00499 0.04087 0.03588 2.30686 R15 1.83042 0.00062 0.00253 0.00189 0.00442 1.83483 R16 2.30230 0.00389 0.00773 0.00230 0.01003 2.31234 R17 2.30854 0.00350 0.03928 -0.12672 -0.08744 2.22109 A1 2.08986 -0.00084 -0.00776 0.00812 0.00035 2.09021 A2 2.07949 0.00011 0.00152 -0.00278 -0.00127 2.07823 A3 2.11355 0.00073 0.00589 -0.00472 0.00117 2.11472 A4 2.12292 0.00140 0.00373 0.00349 0.00713 2.13004 A5 1.99039 0.00844 0.00702 0.03948 0.04658 2.03698 A6 2.16599 -0.00982 -0.01204 -0.04010 -0.05217 2.11382 A7 2.04223 0.00293 0.00984 -0.00910 0.00063 2.04286 A8 2.24044 -0.01260 -0.01901 -0.02849 -0.04750 2.19294 A9 1.99662 0.00971 0.00813 0.03978 0.04803 2.04465 A10 2.12380 -0.00139 -0.00939 0.01098 0.00152 2.12532 A11 2.05015 0.00089 0.00228 -0.00400 -0.00170 2.04845 A12 2.10894 0.00052 0.00687 -0.00646 0.00043 2.10937 A13 2.09369 -0.00110 -0.00005 -0.00178 -0.00181 2.09188 A14 2.09098 0.00044 -0.00159 0.00152 -0.00008 2.09090 A15 2.09841 0.00067 0.00157 0.00040 0.00196 2.10036 A16 2.09241 -0.00094 0.00302 -0.00993 -0.00687 2.08554 A17 2.08752 0.00048 -0.00330 0.00718 0.00385 2.09138 A18 2.10319 0.00047 0.00024 0.00285 0.00307 2.10626 A19 2.00450 -0.00947 -0.00113 -0.05772 -0.06469 1.93981 A20 2.13122 0.00324 0.00075 0.03476 0.02982 2.16104 A21 2.10757 0.01226 0.01582 0.05757 0.06737 2.17494 A22 1.88479 -0.00333 0.01209 -0.05939 -0.04731 1.83748 A23 2.06035 -0.00650 -0.00960 -0.02448 -0.04024 2.02011 A24 2.05625 -0.00489 0.00682 -0.04187 -0.04122 2.01503 A25 2.16654 0.01135 0.00161 0.06442 0.05969 2.22623 D1 -0.04515 0.00088 -0.00994 0.03042 0.02042 -0.02473 D2 3.00549 0.00049 -0.02420 0.06186 0.03852 3.04401 D3 3.12186 0.00059 0.00116 0.00255 0.00355 3.12541 D4 -0.11069 0.00020 -0.01311 0.03399 0.02165 -0.08904 D5 0.00017 -0.00008 0.00295 -0.00560 -0.00248 -0.00232 D6 -3.12937 -0.00027 0.00570 -0.01482 -0.00905 -3.13842 D7 3.11584 0.00021 -0.00849 0.02286 0.01471 3.13055 D8 -0.01370 0.00002 -0.00574 0.01364 0.00814 -0.00556 D9 0.05657 -0.00128 0.01161 -0.03973 -0.02817 0.02840 D10 -2.98425 -0.00252 0.02311 -0.07028 -0.04685 -3.03110 D11 -2.98468 -0.00190 0.02596 -0.07894 -0.05250 -3.03717 D12 0.25769 -0.00314 0.03745 -0.10949 -0.07118 0.18651 D13 -2.15252 0.00181 0.02097 0.08081 0.10123 -2.05129 D14 0.98064 -0.00301 0.06528 -0.16207 -0.09602 0.88463 D15 0.89554 0.00212 0.00750 0.11590 0.12263 1.01817 D16 -2.25448 -0.00270 0.05182 -0.12699 -0.07462 -2.32910 D17 -0.02479 0.00103 -0.00564 0.02455 0.01885 -0.00594 D18 -3.14035 0.00043 0.00227 0.00158 0.00369 -3.13666 D19 3.03008 0.00084 -0.01744 0.04728 0.03062 3.06070 D20 -0.08548 0.00024 -0.00953 0.02431 0.01545 -0.07002 D21 0.22214 0.01203 0.12003 0.10059 0.21943 0.44157 D22 -2.62148 -0.01186 -0.17074 -0.03410 -0.20380 -2.82528 D23 -2.82087 0.01111 0.13111 0.07295 0.20302 -2.61785 D24 0.61869 -0.01279 -0.15966 -0.06174 -0.22021 0.39848 D25 -0.01813 -0.00028 -0.00099 -0.00104 -0.00193 -0.02006 D26 3.13943 -0.00038 0.00355 -0.01101 -0.00740 3.13203 D27 3.09656 0.00034 -0.00928 0.02274 0.01373 3.11029 D28 -0.02906 0.00025 -0.00475 0.01278 0.00825 -0.02081 D29 0.03094 -0.00031 0.00239 -0.00931 -0.00689 0.02406 D30 -3.12281 -0.00012 -0.00041 0.00002 -0.00026 -3.12307 D31 -3.12669 -0.00021 -0.00220 0.00071 -0.00140 -3.12809 D32 0.00275 -0.00002 -0.00501 0.01005 0.00522 0.00797 D33 -2.94244 -0.01112 -0.17692 -0.04151 -0.21995 3.12080 D34 -0.09441 0.01080 0.11124 0.08731 0.20008 0.10566 Item Value Threshold Converged? Maximum Force 0.012787 0.000450 NO RMS Force 0.005245 0.000300 NO Maximum Displacement 0.334860 0.001800 NO RMS Displacement 0.080882 0.001200 NO Predicted change in Energy=-1.138964D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021607 -0.083710 0.073803 2 6 0 -0.032441 0.018281 1.463126 3 6 0 1.142134 0.083891 2.208299 4 6 0 2.350955 0.078282 1.495793 5 6 0 2.382337 0.003282 0.105449 6 6 0 1.193182 -0.092722 -0.609885 7 1 0 1.202770 -0.169032 -1.690632 8 1 0 3.333543 0.010193 -0.412684 9 1 0 3.266067 0.124308 2.069362 10 6 0 1.229841 0.059990 3.702904 11 8 0 0.167947 -0.559743 4.240172 12 1 0 0.320346 -0.543672 5.198955 13 8 0 2.208032 0.430742 4.332100 14 7 0 -1.351396 0.149534 2.107435 15 8 0 -1.539917 1.188608 2.725550 16 8 0 -2.152617 -0.647706 1.785092 17 1 0 -0.962225 -0.146650 -0.455772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393103 0.000000 3 C 2.436894 1.392557 0.000000 4 C 2.770802 2.384375 1.403190 0.000000 5 C 2.405725 2.770318 2.442658 1.392719 0.000000 6 C 1.393995 2.410777 2.824174 2.409058 1.391047 7 H 2.149327 3.392200 3.907596 3.395997 2.155685 8 H 3.391536 3.853385 3.417199 2.147649 1.083191 9 H 3.851536 3.355432 2.128856 1.080986 2.156984 10 C 3.841503 2.571323 1.497367 2.475595 3.777981 11 O 4.197758 2.843634 2.343462 3.564297 4.724029 12 H 5.157100 3.794295 3.164364 4.268912 5.522207 13 O 4.834154 3.663449 2.401453 2.861694 4.251785 14 N 2.440984 1.473772 2.496433 3.753210 4.239115 15 O 3.309959 2.288202 2.946413 4.228950 4.863539 16 O 2.790665 2.245517 3.401430 4.570877 4.879631 17 H 1.081283 2.138660 3.402756 3.851800 3.394635 6 7 8 9 10 6 C 0.000000 7 H 1.083480 0.000000 8 H 2.151889 2.491077 0.000000 9 H 3.394455 4.298930 2.485584 0.000000 10 C 4.315648 5.398464 4.622348 2.611286 0.000000 11 O 4.979184 6.033071 5.656402 3.844306 1.341769 12 H 5.891335 6.955964 6.393482 4.349462 1.851961 13 O 5.072194 6.135436 4.894548 2.516609 1.220739 14 N 3.730602 4.588089 5.321566 4.617689 3.035840 15 O 4.498530 5.372912 5.915048 4.965965 3.146515 16 O 4.151903 4.854731 5.946512 5.480781 3.952196 17 H 2.161582 2.492506 4.298846 4.932360 4.705575 11 12 13 14 15 11 O 0.000000 12 H 0.970953 0.000000 13 O 2.269682 2.294402 0.000000 14 N 2.712941 3.582284 4.206869 0.000000 15 O 2.875346 3.546704 4.147588 1.223635 0.000000 16 O 3.379375 4.216732 5.163871 1.175351 2.152187 17 H 4.847662 5.811932 5.771276 2.609446 3.498207 16 17 16 O 0.000000 17 H 2.586419 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631811 -1.177762 -0.048957 2 6 0 -0.345795 -0.644309 -0.000721 3 6 0 -0.115932 0.728967 0.021389 4 6 0 -1.243177 1.564560 0.028367 5 6 0 -2.537313 1.050345 0.006884 6 6 0 -2.734966 -0.325550 -0.046568 7 1 0 -3.735710 -0.739371 -0.081080 8 1 0 -3.384837 1.724715 0.022044 9 1 0 -1.070686 2.631623 0.040778 10 6 0 1.224677 1.390790 -0.061464 11 8 0 2.114079 0.605692 -0.688305 12 1 0 2.937559 1.119600 -0.711272 13 8 0 1.433779 2.546199 0.272466 14 7 0 0.765501 -1.604519 0.121850 15 8 0 1.439913 -1.509968 1.138467 16 8 0 0.756660 -2.488866 -0.652296 17 1 0 -1.754388 -2.251637 -0.079654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1746795 1.0810945 0.6137568 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 378 symmetry adapted cartesian basis functions of A symmetry. There are 354 symmetry adapted basis functions of A symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 686.4783244219 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.45D-06 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262243/Gau-5362.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.997677 0.005261 -0.006678 0.067584 Ang= 7.81 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999986 0.002542 -0.001331 -0.004382 Ang= 0.60 deg. 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) = -625.506638027 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000852927 -0.000677305 0.003072430 2 6 0.010257301 0.000065286 0.000487011 3 6 0.010544324 0.002005679 -0.006510918 4 6 -0.002087033 0.000810215 0.001035441 5 6 -0.001159138 -0.000258304 0.004158558 6 6 -0.003083599 0.000765035 0.004727155 7 1 -0.000353821 0.000401333 0.000611327 8 1 -0.000247942 -0.000365368 0.000445042 9 1 0.001075881 0.000101438 0.000013379 10 6 0.021373532 -0.000518056 -0.004285547 11 8 0.004118761 0.003721355 0.010702219 12 1 -0.003897129 -0.002079315 0.001685343 13 8 -0.023559039 -0.005105513 -0.009287609 14 7 0.041104459 0.048690749 -0.012733757 15 8 -0.002704023 0.000064198 0.011720946 16 8 -0.052016120 -0.047756829 -0.005579946 17 1 -0.000219341 0.000135400 -0.000261075 ------------------------------------------------------------------- Cartesian Forces: Max 0.052016120 RMS 0.014705286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069382123 RMS 0.009533601 Search for a local minimum. Step number 9 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 9 7 DE= 9.46D-04 DEPred=-1.14D-02 R=-8.31D-02 Trust test=-8.31D-02 RLast= 4.48D-01 DXMaxT set to 1.06D-01 ITU= -1 -1 0 -1 0 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50685. Iteration 1 RMS(Cart)= 0.03763432 RMS(Int)= 0.00135092 Iteration 2 RMS(Cart)= 0.00148570 RMS(Int)= 0.00062768 Iteration 3 RMS(Cart)= 0.00000413 RMS(Int)= 0.00062767 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63258 -0.00729 -0.01367 0.00000 -0.01367 2.61891 R2 2.63427 -0.00460 -0.00723 0.00000 -0.00723 2.62704 R3 2.04333 0.00031 0.00162 0.00000 0.00162 2.04495 R4 2.63155 0.00393 0.00359 0.00000 0.00359 2.63514 R5 2.78503 0.00939 0.01027 0.00000 0.01027 2.79529 R6 2.65165 -0.00598 -0.01213 0.00000 -0.01214 2.63951 R7 2.82961 -0.00123 -0.00543 0.00000 -0.00543 2.82418 R8 2.63186 -0.00550 -0.00745 0.00000 -0.00745 2.62441 R9 2.04277 0.00092 0.00249 0.00000 0.00249 2.04526 R10 2.62870 0.00011 0.00051 0.00000 0.00051 2.62921 R11 2.04693 -0.00043 -0.00105 0.00000 -0.00105 2.04588 R12 2.04748 -0.00064 -0.00127 0.00000 -0.00127 2.04621 R13 2.53558 0.00403 0.01035 0.00000 0.01035 2.54593 R14 2.30686 -0.02522 -0.02233 0.00000 -0.02233 2.28453 R15 1.83483 0.00102 -0.00014 0.00000 -0.00014 1.83470 R16 2.31234 0.00639 0.00135 0.00000 0.00135 2.31368 R17 2.22109 0.06938 0.07697 0.00000 0.07697 2.29806 A1 2.09021 -0.00188 -0.00663 0.00000 -0.00659 2.08362 A2 2.07823 0.00105 0.00191 0.00000 0.00196 2.08018 A3 2.11472 0.00082 0.00430 0.00000 0.00435 2.11907 A4 2.13004 -0.00121 -0.00051 0.00000 -0.00045 2.12960 A5 2.03698 -0.00375 -0.01778 0.00000 -0.01774 2.01924 A6 2.11382 0.00496 0.01644 0.00000 0.01653 2.13035 A7 2.04286 0.00320 0.00786 0.00000 0.00791 2.05077 A8 2.19294 -0.00084 0.00827 0.00000 0.00833 2.20127 A9 2.04465 -0.00233 -0.01759 0.00000 -0.01757 2.02707 A10 2.12532 -0.00317 -0.00857 0.00000 -0.00854 2.11677 A11 2.04845 0.00215 0.00276 0.00000 0.00279 2.05124 A12 2.10937 0.00102 0.00549 0.00000 0.00552 2.11489 A13 2.09188 0.00053 0.00087 0.00000 0.00089 2.09276 A14 2.09090 -0.00051 -0.00128 0.00000 -0.00128 2.08962 A15 2.10036 -0.00001 0.00031 0.00000 0.00031 2.10068 A16 2.08554 0.00253 0.00600 0.00000 0.00601 2.09154 A17 2.09138 -0.00161 -0.00470 0.00000 -0.00470 2.08668 A18 2.10626 -0.00092 -0.00135 0.00000 -0.00135 2.10491 A19 1.93981 0.01112 0.03185 0.00000 0.03194 1.97175 A20 2.16104 -0.00061 -0.01449 0.00000 -0.01440 2.14664 A21 2.17494 -0.00990 -0.02100 0.00000 -0.02091 2.15403 A22 1.83748 0.00847 0.03403 0.00000 0.03403 1.87151 A23 2.02011 0.00160 0.01242 0.00000 0.01555 2.03566 A24 2.01503 0.01404 0.02656 0.00000 0.02969 2.04472 A25 2.22623 -0.01096 -0.02891 0.00000 -0.02578 2.20045 D1 -0.02473 -0.00021 -0.01861 0.00000 -0.01868 -0.04341 D2 3.04401 -0.00010 -0.03964 0.00000 -0.03996 3.00405 D3 3.12541 0.00008 -0.00084 0.00000 -0.00081 3.12460 D4 -0.08904 0.00019 -0.02187 0.00000 -0.02209 -0.11113 D5 -0.00232 0.00030 0.00371 0.00000 0.00365 0.00133 D6 -3.13842 0.00027 0.00933 0.00000 0.00933 -3.12909 D7 3.13055 0.00000 -0.01451 0.00000 -0.01464 3.11590 D8 -0.00556 -0.00002 -0.00890 0.00000 -0.00896 -0.01452 D9 0.02840 0.00027 0.02393 0.00000 0.02390 0.05229 D10 -3.03110 -0.00017 0.04295 0.00000 0.04283 -2.98827 D11 -3.03717 0.00054 0.04819 0.00000 0.04798 -2.98919 D12 0.18651 0.00009 0.06721 0.00000 0.06692 0.25343 D13 -2.05129 -0.01013 -0.03388 0.00000 -0.03377 -2.08506 D14 0.88463 0.01020 0.10294 0.00000 0.10283 0.98745 D15 1.01817 -0.01030 -0.05592 0.00000 -0.05581 0.96236 D16 -2.32910 0.01003 0.08089 0.00000 0.08079 -2.24831 D17 -0.00594 -0.00029 -0.01424 0.00000 -0.01431 -0.02025 D18 -3.13666 -0.00013 0.00002 0.00000 0.00005 -3.13661 D19 3.06070 0.00017 -0.03002 0.00000 -0.03023 3.03047 D20 -0.07002 0.00032 -0.01575 0.00000 -0.01587 -0.08590 D21 0.44157 -0.00123 -0.01144 0.00000 -0.01151 0.43006 D22 -2.82528 0.00325 -0.03864 0.00000 -0.03869 -2.86397 D23 -2.61785 -0.00191 0.00609 0.00000 0.00614 -2.61171 D24 0.39848 0.00258 -0.02111 0.00000 -0.02103 0.37745 D25 -0.02006 0.00035 0.00016 0.00000 0.00017 -0.01989 D26 3.13203 0.00025 0.00670 0.00000 0.00674 3.13877 D27 3.11029 0.00020 -0.01467 0.00000 -0.01473 3.09556 D28 -0.02081 0.00010 -0.00813 0.00000 -0.00817 -0.02898 D29 0.02406 -0.00027 0.00548 0.00000 0.00552 0.02958 D30 -3.12307 -0.00025 -0.00021 0.00000 -0.00023 -3.12330 D31 -3.12809 -0.00017 -0.00112 0.00000 -0.00109 -3.12918 D32 0.00797 -0.00015 -0.00681 0.00000 -0.00685 0.00112 D33 3.12080 0.00281 -0.03559 0.00000 -0.03562 3.08518 D34 0.10566 -0.00254 -0.00894 0.00000 -0.00890 0.09676 Item Value Threshold Converged? Maximum Force 0.069382 0.000450 NO RMS Force 0.009534 0.000300 NO Maximum Displacement 0.116407 0.001800 NO RMS Displacement 0.038209 0.001200 NO Predicted change in Energy=-4.950710D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019531 -0.102089 0.069296 2 6 0 -0.036856 0.025841 1.449139 3 6 0 1.136150 0.099579 2.199558 4 6 0 2.347474 0.104375 1.504120 5 6 0 2.383998 0.014240 0.118752 6 6 0 1.198906 -0.107085 -0.599997 7 1 0 1.215232 -0.195162 -1.679092 8 1 0 3.337017 0.022899 -0.394839 9 1 0 3.258320 0.156821 2.086347 10 6 0 1.232833 0.053030 3.690194 11 8 0 0.190452 -0.577666 4.265292 12 1 0 0.362433 -0.605272 5.220418 13 8 0 2.220980 0.395212 4.296797 14 7 0 -1.372246 0.203627 2.060021 15 8 0 -1.555166 1.238615 2.688007 16 8 0 -2.205625 -0.651912 1.831133 17 1 0 -0.957419 -0.171177 -0.466079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385869 0.000000 3 C 2.431930 1.394457 0.000000 4 C 2.775619 2.386257 1.396769 0.000000 5 C 2.406851 2.762354 2.427789 1.388777 0.000000 6 C 1.390169 2.396610 2.807874 2.406497 1.391317 7 H 2.142467 3.376744 3.890637 3.391833 2.154555 8 H 3.390790 3.844904 3.403027 2.142867 1.082634 9 H 3.857440 3.358777 2.125959 1.082304 2.157823 10 C 3.834498 2.575883 1.494493 2.454380 3.752582 11 O 4.228078 2.889049 2.370709 3.569593 4.728190 12 H 5.189716 3.844513 3.197037 4.272570 5.522455 13 O 4.810297 3.652864 2.379636 2.810629 4.198544 14 N 2.426167 1.479206 2.514428 3.762339 4.232465 15 O 3.318631 2.304534 2.962966 4.233047 4.859750 16 O 2.861010 2.304089 3.444987 4.627053 4.943748 17 H 1.082143 2.134083 3.400288 3.857451 3.397275 6 7 8 9 10 6 C 0.000000 7 H 1.082807 0.000000 8 H 2.151860 2.489745 0.000000 9 H 3.395185 4.298446 2.486044 0.000000 10 C 4.293312 5.375048 4.595214 2.585671 0.000000 11 O 4.990938 6.044186 5.654941 3.833938 1.347246 12 H 5.901280 6.964101 6.385441 4.334668 1.879506 13 O 5.027477 6.088622 4.836900 2.453364 1.208921 14 N 3.712555 4.564542 5.313771 4.630878 3.076781 15 O 4.495197 5.366785 5.908922 4.970103 3.191070 16 O 4.218775 4.922658 6.010923 5.529366 3.971907 17 H 2.161431 2.488452 4.299410 4.939122 4.703411 11 12 13 14 15 11 O 0.000000 12 H 0.970879 0.000000 13 O 2.251783 2.303962 0.000000 14 N 2.813479 3.694799 4.236879 0.000000 15 O 2.972185 3.672902 4.190323 1.224347 0.000000 16 O 3.416406 4.252570 5.174050 1.216083 2.175183 17 H 4.885561 5.853776 5.753955 2.587226 3.506148 16 17 16 O 0.000000 17 H 2.658252 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563236 -1.266451 -0.088459 2 6 0 -0.316012 -0.668119 -0.004405 3 6 0 -0.162014 0.717121 0.039226 4 6 0 -1.322148 1.494703 0.059750 5 6 0 -2.581846 0.911842 0.013545 6 6 0 -2.703357 -0.471093 -0.078592 7 1 0 -3.679657 -0.936300 -0.132378 8 1 0 -3.464405 1.538570 0.033508 9 1 0 -1.203121 2.570048 0.088836 10 6 0 1.129338 1.463443 -0.055234 11 8 0 2.090350 0.772160 -0.698395 12 1 0 2.869045 1.349024 -0.757282 13 8 0 1.243504 2.624329 0.262253 14 7 0 0.828170 -1.590925 0.160904 15 8 0 1.498993 -1.457090 1.176340 16 8 0 0.970319 -2.455395 -0.682507 17 1 0 -1.628730 -2.345584 -0.135527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1532318 1.0801550 0.6113586 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 378 symmetry adapted cartesian basis functions of A symmetry. There are 354 symmetry adapted basis functions of A symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 683.8827241018 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.43D-06 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262243/Gau-5362.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999290 0.002850 -0.003430 0.037413 Ang= 4.32 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999535 -0.002398 0.003265 -0.030213 Ang= -3.49 deg. 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) = -625.511806703 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000009629 0.000486208 -0.000103850 2 6 -0.001433464 0.001852548 -0.000736576 3 6 0.001354529 0.001498743 -0.000856708 4 6 0.000010968 -0.000803007 0.000224639 5 6 -0.001014939 -0.000339376 0.000282462 6 6 0.000099370 0.000165695 0.001006521 7 1 0.000171994 0.000094319 0.000035069 8 1 -0.000083433 -0.000102309 -0.000132898 9 1 -0.000017654 0.000133777 -0.000560359 10 6 0.009457064 -0.007768961 -0.000370684 11 8 -0.000887814 0.003983013 0.000931667 12 1 -0.000596397 0.000343001 -0.000459048 13 8 -0.007816172 0.002629227 -0.000208506 14 7 0.004320204 0.005457845 0.000959030 15 8 0.001092810 -0.003197157 0.000622370 16 8 -0.005066253 -0.004475893 -0.000472681 17 1 0.000399557 0.000042325 -0.000160448 ------------------------------------------------------------------- Cartesian Forces: Max 0.009457064 RMS 0.002649231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006709402 RMS 0.001939376 Search for a local minimum. Step number 10 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 6 8 9 7 10 ITU= 0 -1 -1 0 -1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00345 0.00368 0.01303 0.01345 Eigenvalues --- 0.01751 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01818 0.06600 0.08328 0.15935 Eigenvalues --- 0.15988 0.15997 0.16002 0.16437 0.21974 Eigenvalues --- 0.22588 0.23524 0.24454 0.24605 0.24887 Eigenvalues --- 0.25240 0.26038 0.29116 0.32653 0.33835 Eigenvalues --- 0.34808 0.34813 0.34839 0.34948 0.37778 Eigenvalues --- 0.38336 0.39830 0.41029 0.41627 0.41793 Eigenvalues --- 0.45247 0.48872 0.66329 0.79205 0.87107 RFO step: Lambda=-1.96065901D-03 EMin= 2.40434714D-03 Quartic linear search produced a step of 0.00005. Iteration 1 RMS(Cart)= 0.05490471 RMS(Int)= 0.00305365 Iteration 2 RMS(Cart)= 0.00278690 RMS(Int)= 0.00028728 Iteration 3 RMS(Cart)= 0.00001144 RMS(Int)= 0.00028717 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61891 -0.00056 0.00000 0.00079 0.00079 2.61970 R2 2.62704 -0.00045 0.00000 -0.00055 -0.00057 2.62647 R3 2.04495 -0.00027 -0.00000 -0.00093 -0.00093 2.04402 R4 2.63514 0.00014 -0.00000 0.00462 0.00464 2.63978 R5 2.79529 -0.00012 -0.00000 0.00080 0.00080 2.79609 R6 2.63951 -0.00068 0.00000 0.00053 0.00055 2.64006 R7 2.82418 -0.00007 0.00000 0.00419 0.00419 2.82837 R8 2.62441 -0.00041 0.00000 -0.00052 -0.00052 2.62389 R9 2.04526 -0.00031 -0.00000 -0.00092 -0.00092 2.04434 R10 2.62921 -0.00047 -0.00000 -0.00206 -0.00208 2.62713 R11 2.04588 -0.00001 0.00000 0.00013 0.00013 2.04601 R12 2.04621 -0.00004 0.00000 0.00005 0.00005 2.04626 R13 2.54593 -0.00068 -0.00000 -0.00196 -0.00196 2.54396 R14 2.28453 -0.00575 0.00000 -0.00396 -0.00396 2.28057 R15 1.83470 -0.00057 0.00000 -0.00079 -0.00079 1.83390 R16 2.31368 -0.00255 -0.00000 -0.00276 -0.00276 2.31092 R17 2.29806 0.00671 -0.00000 0.01762 0.01761 2.31567 A1 2.08362 -0.00086 0.00000 -0.00034 -0.00036 2.08326 A2 2.08018 0.00077 -0.00000 0.00222 0.00220 2.08238 A3 2.11907 0.00010 -0.00000 -0.00161 -0.00162 2.11744 A4 2.12960 0.00010 0.00000 -0.00123 -0.00126 2.12834 A5 2.01924 0.00302 0.00000 0.00484 0.00476 2.02400 A6 2.13035 -0.00308 -0.00000 -0.00188 -0.00197 2.12838 A7 2.05077 0.00084 -0.00000 0.00100 0.00089 2.05166 A8 2.20127 -0.00505 -0.00000 -0.00713 -0.00734 2.19393 A9 2.02707 0.00426 0.00000 0.00897 0.00879 2.03586 A10 2.11677 -0.00119 0.00000 -0.00140 -0.00138 2.11539 A11 2.05124 0.00106 -0.00000 0.00389 0.00385 2.05509 A12 2.11489 0.00014 -0.00000 -0.00222 -0.00226 2.11263 A13 2.09276 0.00054 -0.00000 0.00145 0.00143 2.09419 A14 2.08962 -0.00010 0.00000 0.00065 0.00063 2.09025 A15 2.10068 -0.00044 -0.00000 -0.00195 -0.00196 2.09872 A16 2.09154 0.00060 -0.00000 0.00151 0.00148 2.09302 A17 2.08668 -0.00012 0.00000 0.00061 0.00062 2.08730 A18 2.10491 -0.00048 0.00000 -0.00207 -0.00206 2.10285 A19 1.97175 -0.00118 -0.00000 0.00564 0.00428 1.97603 A20 2.14664 0.00396 0.00000 0.01406 0.01272 2.15936 A21 2.15403 -0.00174 0.00000 -0.00650 -0.00787 2.14616 A22 1.87151 0.00052 -0.00000 -0.00108 -0.00109 1.87042 A23 2.03566 -0.00056 -0.00000 0.00018 0.00017 2.03583 A24 2.04472 0.00138 -0.00000 0.00205 0.00204 2.04676 A25 2.20045 -0.00063 0.00000 -0.00279 -0.00280 2.19765 D1 -0.04341 0.00056 0.00000 0.01606 0.01608 -0.02733 D2 3.00405 0.00091 0.00000 0.03618 0.03626 3.04031 D3 3.12460 0.00020 0.00000 0.00477 0.00474 3.12934 D4 -0.11113 0.00054 0.00000 0.02489 0.02491 -0.08621 D5 0.00133 0.00003 -0.00000 -0.00005 -0.00008 0.00126 D6 -3.12909 -0.00016 -0.00000 -0.00463 -0.00466 -3.13375 D7 3.11590 0.00041 0.00000 0.01156 0.01156 3.12746 D8 -0.01452 0.00022 0.00000 0.00698 0.00698 -0.00755 D9 0.05229 -0.00073 -0.00000 -0.01946 -0.01948 0.03281 D10 -2.98827 -0.00167 -0.00000 -0.05506 -0.05494 -3.04321 D11 -2.98919 -0.00144 -0.00000 -0.04122 -0.04122 -3.03042 D12 0.25343 -0.00237 -0.00000 -0.07682 -0.07668 0.17675 D13 -2.08506 -0.00267 0.00000 -0.04108 -0.04110 -2.12616 D14 0.98745 0.00013 -0.00001 -0.04947 -0.04950 0.93795 D15 0.96236 -0.00214 0.00000 -0.02091 -0.02088 0.94148 D16 -2.24831 0.00067 -0.00000 -0.02930 -0.02928 -2.27760 D17 -0.02025 0.00039 0.00000 0.00734 0.00734 -0.01291 D18 -3.13661 0.00008 0.00000 -0.00510 -0.00516 3.14141 D19 3.03047 0.00070 0.00000 0.03846 0.03865 3.06911 D20 -0.08590 0.00039 0.00000 0.02603 0.02615 -0.05975 D21 0.43006 -0.00331 0.00000 0.09087 0.09064 0.52070 D22 -2.86397 0.00382 0.00000 0.18296 0.18320 -2.68077 D23 -2.61171 -0.00407 -0.00000 0.05609 0.05586 -2.55585 D24 0.37745 0.00306 0.00000 0.14818 0.14842 0.52586 D25 -0.01989 0.00016 -0.00000 0.00787 0.00790 -0.01199 D26 3.13877 -0.00009 -0.00000 -0.00186 -0.00187 3.13690 D27 3.09556 0.00049 0.00000 0.02085 0.02090 3.11646 D28 -0.02898 0.00024 0.00000 0.01112 0.01113 -0.01785 D29 0.02958 -0.00036 -0.00000 -0.01156 -0.01159 0.01799 D30 -3.12330 -0.00017 0.00000 -0.00691 -0.00695 -3.13024 D31 -3.12918 -0.00010 0.00000 -0.00174 -0.00174 -3.13093 D32 0.00112 0.00009 0.00000 0.00290 0.00290 0.00402 D33 3.08518 0.00433 0.00000 0.10375 0.10335 -3.09466 D34 0.09676 -0.00340 0.00000 0.00913 0.00953 0.10629 Item Value Threshold Converged? Maximum Force 0.006709 0.000450 NO RMS Force 0.001939 0.000300 NO Maximum Displacement 0.264450 0.001800 NO RMS Displacement 0.054837 0.001200 NO Predicted change in Energy=-1.081594D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018786 -0.069065 0.063314 2 6 0 -0.031562 0.025344 1.446324 3 6 0 1.146924 0.071323 2.194933 4 6 0 2.356917 0.059183 1.496690 5 6 0 2.386739 -0.011859 0.110328 6 6 0 1.198446 -0.086902 -0.607326 7 1 0 1.212645 -0.153178 -1.688037 8 1 0 3.337666 -0.015373 -0.407328 9 1 0 3.271562 0.094862 2.073302 10 6 0 1.233899 0.053217 3.689003 11 8 0 0.224413 -0.620717 4.271262 12 1 0 0.342713 -0.540776 5.231161 13 8 0 2.147691 0.535153 4.312821 14 7 0 -1.363658 0.172400 2.073373 15 8 0 -1.537993 1.166469 2.763940 16 8 0 -2.213665 -0.663010 1.788438 17 1 0 -0.957001 -0.113194 -0.473129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386287 0.000000 3 C 2.433595 1.396910 0.000000 4 C 2.777585 2.389249 1.397058 0.000000 5 C 2.406665 2.763051 2.426857 1.388501 0.000000 6 C 1.389867 2.396454 2.807194 2.406300 1.390216 7 H 2.142599 3.377002 3.890010 3.390715 2.152345 8 H 3.389714 3.845696 3.402738 2.143062 1.082701 9 H 3.859186 3.362821 2.128247 1.081818 2.155821 10 C 3.837941 2.575223 1.496709 2.463217 3.760344 11 O 4.250916 2.909156 2.375098 3.564840 4.728608 12 H 5.201907 3.845200 3.200016 4.285235 5.539018 13 O 4.808015 3.636736 2.387912 2.863724 4.244680 14 N 2.430498 1.479627 2.515556 3.766704 4.237096 15 O 3.335853 2.303826 2.954979 4.242915 4.881971 16 O 2.854175 2.313536 3.463820 4.636475 4.940018 17 H 1.081649 2.135399 3.402808 3.859009 3.395775 6 7 8 9 10 6 C 0.000000 7 H 1.082835 0.000000 8 H 2.149740 2.484939 0.000000 9 H 3.393614 4.295153 2.483957 0.000000 10 C 4.298759 5.381042 4.605482 2.600826 0.000000 11 O 5.003430 6.058749 5.652255 3.824683 1.346208 12 H 5.918294 6.984434 6.406118 4.353650 1.877576 13 O 5.049343 6.112153 4.898870 2.544089 1.206825 14 N 3.717225 4.570727 5.318984 4.635869 3.061335 15 O 4.519344 5.396998 5.935128 4.975656 3.127053 16 O 4.208810 4.907689 6.004840 5.544659 4.001353 17 H 2.159780 2.486959 4.296285 4.940480 4.706493 11 12 13 14 15 11 O 0.000000 12 H 0.970460 0.000000 13 O 2.244273 2.293232 0.000000 14 N 2.825194 3.659501 4.180465 0.000000 15 O 2.927820 3.541034 4.047451 1.222885 0.000000 16 O 3.480004 4.289796 5.179723 1.225402 2.180626 17 H 4.915542 5.866089 5.741496 2.594534 3.528981 16 17 16 O 0.000000 17 H 2.645030 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.622507 -1.203211 -0.025653 2 6 0 -0.351154 -0.651741 0.010897 3 6 0 -0.144265 0.729745 0.003806 4 6 0 -1.273523 1.552256 -0.001248 5 6 0 -2.554135 1.015795 -0.014627 6 6 0 -2.729667 -0.363102 -0.037689 7 1 0 -3.724607 -0.789926 -0.058838 8 1 0 -3.413030 1.674992 -0.013882 9 1 0 -1.116970 2.622673 -0.006572 10 6 0 1.184570 1.413526 -0.078528 11 8 0 2.105317 0.704090 -0.757646 12 1 0 2.936551 1.203532 -0.720212 13 8 0 1.398372 2.517352 0.359972 14 7 0 0.766800 -1.610090 0.155953 15 8 0 1.499030 -1.456207 1.123221 16 8 0 0.825731 -2.530368 -0.651033 17 1 0 -1.733065 -2.279186 -0.030022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1650456 1.0702028 0.6106039 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 378 symmetry adapted cartesian basis functions of A symmetry. There are 354 symmetry adapted basis functions of A symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 683.5589492150 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.41D-06 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262243/Gau-5362.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999766 0.002561 -0.003877 0.021131 Ang= 2.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -625.512857225 A.U. after 15 cycles NFock= 15 Conv=0.20D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000230265 -0.000311578 0.000295616 2 6 -0.000624214 -0.000799674 0.000560241 3 6 0.001260243 -0.001096280 -0.000510828 4 6 -0.000949405 0.000137375 0.001072411 5 6 -0.000175325 0.000041880 0.000243966 6 6 -0.000372431 0.000135481 0.000472456 7 1 0.000009607 0.000189882 0.000053581 8 1 -0.000013309 -0.000247379 0.000028614 9 1 0.000337482 0.000055234 -0.000152605 10 6 0.002283136 0.001719929 0.001635978 11 8 -0.001449609 0.000671241 -0.001120871 12 1 0.000010629 -0.000536858 -0.000156106 13 8 -0.002104498 -0.000440168 -0.002506137 14 7 -0.002566208 0.000808901 -0.003001107 15 8 0.000525673 -0.002997887 0.001128900 16 8 0.003573460 0.002611144 0.001965882 17 1 0.000024502 0.000058755 -0.000009991 ------------------------------------------------------------------- Cartesian Forces: Max 0.003573460 RMS 0.001279768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004716143 RMS 0.001210681 Search for a local minimum. Step number 11 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 8 9 7 10 11 DE= -1.05D-03 DEPred=-1.08D-03 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 1.7838D-01 9.5081D-01 Trust test= 9.71D-01 RLast= 3.17D-01 DXMaxT set to 1.78D-01 ITU= 1 0 -1 -1 0 -1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00346 0.00420 0.01245 0.01344 Eigenvalues --- 0.01708 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01766 0.01827 0.06664 0.09191 0.15899 Eigenvalues --- 0.15988 0.16002 0.16005 0.16461 0.21977 Eigenvalues --- 0.22516 0.23549 0.24492 0.24896 0.25218 Eigenvalues --- 0.25410 0.26322 0.29457 0.32715 0.34129 Eigenvalues --- 0.34813 0.34817 0.34839 0.35097 0.37107 Eigenvalues --- 0.38353 0.40642 0.41087 0.41629 0.41801 Eigenvalues --- 0.45517 0.49407 0.63173 0.78381 0.85338 RFO step: Lambda=-7.16029840D-04 EMin= 2.06534667D-03 Quartic linear search produced a step of 0.09096. Iteration 1 RMS(Cart)= 0.06672659 RMS(Int)= 0.00336545 Iteration 2 RMS(Cart)= 0.00460626 RMS(Int)= 0.00006510 Iteration 3 RMS(Cart)= 0.00001283 RMS(Int)= 0.00006456 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61970 -0.00089 0.00007 0.00001 0.00008 2.61979 R2 2.62647 -0.00036 -0.00005 -0.00031 -0.00038 2.62608 R3 2.04402 -0.00002 -0.00008 -0.00006 -0.00015 2.04387 R4 2.63978 -0.00175 0.00042 0.00149 0.00193 2.64171 R5 2.79609 -0.00130 0.00007 -0.00051 -0.00044 2.79565 R6 2.64006 -0.00150 0.00005 -0.00116 -0.00109 2.63897 R7 2.82837 -0.00223 0.00038 -0.00177 -0.00139 2.82698 R8 2.62389 -0.00019 -0.00005 -0.00029 -0.00034 2.62355 R9 2.04434 0.00021 -0.00008 0.00072 0.00064 2.04498 R10 2.62713 0.00029 -0.00019 0.00006 -0.00015 2.62698 R11 2.04601 -0.00002 0.00001 0.00014 0.00015 2.04616 R12 2.04626 -0.00006 0.00000 0.00004 0.00004 2.04630 R13 2.54396 0.00046 -0.00018 0.00126 0.00108 2.54504 R14 2.28057 -0.00306 -0.00036 -0.00280 -0.00316 2.27741 R15 1.83390 -0.00020 -0.00007 0.00116 0.00108 1.83499 R16 2.31092 -0.00187 -0.00025 -0.00087 -0.00113 2.30979 R17 2.31567 -0.00472 0.00160 -0.01780 -0.01620 2.29948 A1 2.08326 -0.00074 -0.00003 -0.00081 -0.00085 2.08241 A2 2.08238 0.00039 0.00020 0.00107 0.00127 2.08365 A3 2.11744 0.00036 -0.00015 -0.00027 -0.00041 2.11703 A4 2.12834 0.00032 -0.00011 -0.00090 -0.00099 2.12735 A5 2.02400 0.00213 0.00043 0.00385 0.00427 2.02827 A6 2.12838 -0.00244 -0.00018 -0.00305 -0.00325 2.12513 A7 2.05166 0.00120 0.00008 0.00199 0.00198 2.05364 A8 2.19393 -0.00322 -0.00067 -0.00350 -0.00433 2.18960 A9 2.03586 0.00204 0.00080 0.00295 0.00359 2.03945 A10 2.11539 -0.00101 -0.00013 -0.00164 -0.00174 2.11365 A11 2.05509 0.00081 0.00035 0.00333 0.00366 2.05875 A12 2.11263 0.00019 -0.00021 -0.00165 -0.00187 2.11076 A13 2.09419 0.00005 0.00013 0.00057 0.00068 2.09488 A14 2.09025 -0.00003 0.00006 0.00000 0.00006 2.09031 A15 2.09872 -0.00002 -0.00018 -0.00054 -0.00072 2.09799 A16 2.09302 0.00018 0.00013 0.00107 0.00117 2.09419 A17 2.08730 -0.00008 0.00006 -0.00005 0.00002 2.08733 A18 2.10285 -0.00011 -0.00019 -0.00102 -0.00120 2.10165 A19 1.97603 -0.00231 0.00039 -0.00469 -0.00447 1.97156 A20 2.15936 -0.00012 0.00116 -0.00132 -0.00034 2.15902 A21 2.14616 0.00246 -0.00072 0.00655 0.00566 2.15182 A22 1.87042 0.00048 -0.00010 0.00355 0.00345 1.87388 A23 2.03583 0.00101 0.00002 0.00268 0.00249 2.03831 A24 2.04676 -0.00031 0.00019 -0.00198 -0.00200 2.04476 A25 2.19765 -0.00041 -0.00025 0.00207 0.00161 2.19926 D1 -0.02733 0.00020 0.00146 0.00601 0.00748 -0.01985 D2 3.04031 0.00018 0.00330 0.00449 0.00782 3.04812 D3 3.12934 0.00016 0.00043 0.00624 0.00666 3.13600 D4 -0.08621 0.00013 0.00227 0.00472 0.00699 -0.07922 D5 0.00126 0.00007 -0.00001 0.00190 0.00188 0.00313 D6 -3.13375 0.00001 -0.00042 0.00215 0.00171 -3.13204 D7 3.12746 0.00012 0.00105 0.00168 0.00273 3.13019 D8 -0.00755 0.00006 0.00063 0.00193 0.00257 -0.00498 D9 0.03281 -0.00028 -0.00177 -0.00596 -0.00773 0.02508 D10 -3.04321 -0.00078 -0.00500 -0.03335 -0.03829 -3.08150 D11 -3.03042 -0.00046 -0.00375 -0.00465 -0.00841 -3.03882 D12 0.17675 -0.00095 -0.00697 -0.03204 -0.03896 0.13779 D13 -2.12616 -0.00273 -0.00374 -0.12625 -0.13000 -2.25616 D14 0.93795 0.00110 -0.00450 -0.08980 -0.09431 0.84365 D15 0.94148 -0.00263 -0.00190 -0.12767 -0.12956 0.81192 D16 -2.27760 0.00120 -0.00266 -0.09122 -0.09387 -2.37147 D17 -0.01291 0.00014 0.00067 -0.00186 -0.00121 -0.01412 D18 3.14141 0.00003 -0.00047 -0.00528 -0.00579 3.13563 D19 3.06911 0.00039 0.00352 0.02278 0.02639 3.09550 D20 -0.05975 0.00028 0.00238 0.01936 0.02181 -0.03794 D21 0.52070 -0.00037 0.00824 0.12988 0.13810 0.65879 D22 -2.68077 0.00034 0.01666 0.13990 0.15656 -2.52421 D23 -2.55585 -0.00083 0.00508 0.10274 0.10782 -2.44803 D24 0.52586 -0.00013 0.01350 0.11276 0.12628 0.65215 D25 -0.01199 0.00012 0.00072 0.00956 0.01030 -0.00169 D26 3.13690 0.00004 -0.00017 0.00532 0.00514 -3.14114 D27 3.11646 0.00024 0.00190 0.01313 0.01505 3.13151 D28 -0.01785 0.00016 0.00101 0.00888 0.00990 -0.00795 D29 0.01799 -0.00023 -0.00105 -0.00952 -0.01059 0.00740 D30 -3.13024 -0.00017 -0.00063 -0.00977 -0.01042 -3.14066 D31 -3.13093 -0.00015 -0.00016 -0.00525 -0.00541 -3.13634 D32 0.00402 -0.00009 0.00026 -0.00550 -0.00524 -0.00122 D33 -3.09466 -0.00010 0.00940 -0.08812 -0.07873 3.10980 D34 0.10629 -0.00069 0.00087 -0.09775 -0.09687 0.00942 Item Value Threshold Converged? Maximum Force 0.004716 0.000450 NO RMS Force 0.001211 0.000300 NO Maximum Displacement 0.321271 0.001800 NO RMS Displacement 0.066882 0.001200 NO Predicted change in Energy=-4.079567D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019718 -0.063621 0.056299 2 6 0 -0.037904 0.029774 1.439361 3 6 0 1.139205 0.068819 2.192426 4 6 0 2.352331 0.041252 1.501250 5 6 0 2.386664 -0.039455 0.115702 6 6 0 1.200766 -0.096391 -0.607408 7 1 0 1.220223 -0.160308 -1.688203 8 1 0 3.339541 -0.059830 -0.398133 9 1 0 3.266482 0.076970 2.079273 10 6 0 1.213128 0.095411 3.686338 11 8 0 0.277050 -0.675283 4.272512 12 1 0 0.416648 -0.621551 5.231955 13 8 0 2.049432 0.705162 4.303747 14 7 0 -1.369001 0.183134 2.066472 15 8 0 -1.498325 1.096793 2.868030 16 8 0 -2.244480 -0.580865 1.705200 17 1 0 -0.955089 -0.096135 -0.485753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386332 0.000000 3 C 2.433862 1.397934 0.000000 4 C 2.779478 2.391064 1.396481 0.000000 5 C 2.407237 2.763222 2.425007 1.388321 0.000000 6 C 1.389663 2.395723 2.805380 2.406551 1.390138 7 H 2.142450 3.376489 3.888232 3.390414 2.151572 8 H 3.389859 3.845979 3.401327 2.143002 1.082782 9 H 3.861515 3.366108 2.130299 1.082154 2.154819 10 C 3.836976 2.572604 1.495975 2.464817 3.760959 11 O 4.270674 2.936502 2.371446 3.535549 4.704659 12 H 5.223898 3.874869 3.199599 4.254919 5.513242 13 O 4.786776 3.608022 2.385606 2.895947 4.267071 14 N 2.433567 1.479394 2.513967 3.766685 4.237932 15 O 3.382110 2.304876 2.910281 4.220167 4.894845 16 O 2.817087 2.304891 3.479771 4.643198 4.926167 17 H 1.081571 2.136152 3.403810 3.860840 3.395920 6 7 8 9 10 6 C 0.000000 7 H 1.082858 0.000000 8 H 2.149299 2.483119 0.000000 9 H 3.393448 4.293874 2.482256 0.000000 10 C 4.298046 5.380626 4.607455 2.607539 0.000000 11 O 5.000199 6.056806 5.618946 3.783237 1.346778 12 H 5.915133 6.981910 6.368416 4.306842 1.880784 13 O 5.047986 6.110654 4.935309 2.612301 1.205153 14 N 3.719069 4.573798 5.320120 4.636716 3.049434 15 O 4.559326 5.452529 5.950676 4.936149 3.004059 16 O 4.177630 4.867876 5.989722 5.562677 4.041943 17 H 2.159285 2.486361 4.295677 4.942771 4.705762 11 12 13 14 15 11 O 0.000000 12 H 0.971033 0.000000 13 O 2.246762 2.299505 0.000000 14 N 2.883224 3.722410 4.118688 0.000000 15 O 2.874854 3.493991 3.847238 1.222290 0.000000 16 O 3.599739 4.418286 5.181118 1.216830 2.173352 17 H 4.949209 5.903381 5.710388 2.600609 3.600839 16 17 16 O 0.000000 17 H 2.588004 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688464 -1.120271 0.003641 2 6 0 -0.389174 -0.636958 0.016670 3 6 0 -0.110317 0.732503 -0.015475 4 6 0 -1.192939 1.614463 -0.030765 5 6 0 -2.499783 1.145854 -0.031360 6 6 0 -2.748390 -0.221814 -0.018612 7 1 0 -3.765195 -0.594222 -0.019866 8 1 0 -3.323018 1.849093 -0.043787 9 1 0 -0.982474 2.675781 -0.049948 10 6 0 1.255946 1.338634 -0.077709 11 8 0 2.104091 0.643347 -0.859399 12 1 0 2.950021 1.120083 -0.864916 13 8 0 1.557604 2.365930 0.475517 14 7 0 0.682100 -1.646553 0.163967 15 8 0 1.517516 -1.440622 1.032106 16 8 0 0.626078 -2.625030 -0.557225 17 1 0 -1.857619 -2.188331 0.024416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1787722 1.0660213 0.6122062 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 378 symmetry adapted cartesian basis functions of A symmetry. There are 354 symmetry adapted basis functions of A symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 684.3707122669 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.42D-06 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262243/Gau-5362.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999651 0.002111 -0.005889 0.025652 Ang= 3.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -625.513092345 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000794078 -0.000531594 0.000108382 2 6 0.000327853 -0.000024937 -0.000148288 3 6 0.000167899 0.000400058 -0.001886075 4 6 -0.001073565 0.000008775 0.001730745 5 6 -0.000289054 0.000105022 -0.000253629 6 6 -0.000304409 -0.000197948 -0.000008993 7 1 0.000002762 0.000109913 0.000076339 8 1 -0.000021342 -0.000062398 0.000059131 9 1 0.000179560 0.000006775 -0.000229937 10 6 -0.001545269 0.003557959 0.002109566 11 8 0.001221679 -0.002329789 -0.000507622 12 1 -0.000967208 0.001254896 -0.000656037 13 8 0.000315092 -0.002139665 -0.001605529 14 7 0.007292729 0.003524539 0.002116784 15 8 -0.000542555 -0.000016251 0.000825933 16 8 -0.005535497 -0.003752857 -0.001945256 17 1 -0.000022753 0.000087503 0.000214488 ------------------------------------------------------------------- Cartesian Forces: Max 0.007292729 RMS 0.001803315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006916102 RMS 0.001089804 Search for a local minimum. Step number 12 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 9 11 12 DE= -2.35D-04 DEPred=-4.08D-04 R= 5.76D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 3.0000D-01 1.1379D+00 Trust test= 5.76D-01 RLast= 3.79D-01 DXMaxT set to 3.00D-01 ITU= 1 1 0 -1 -1 0 -1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00137 0.00379 0.00774 0.01271 0.01372 Eigenvalues --- 0.01685 0.01764 0.01764 0.01765 0.01765 Eigenvalues --- 0.01768 0.01829 0.07106 0.10233 0.15807 Eigenvalues --- 0.15987 0.16000 0.16008 0.16443 0.21958 Eigenvalues --- 0.22147 0.23378 0.24533 0.25073 0.25094 Eigenvalues --- 0.25277 0.26492 0.29625 0.32760 0.34217 Eigenvalues --- 0.34808 0.34813 0.34839 0.35192 0.36756 Eigenvalues --- 0.38361 0.40674 0.41333 0.41762 0.42011 Eigenvalues --- 0.45494 0.52280 0.66376 0.76721 0.87022 RFO step: Lambda=-5.78008159D-04 EMin= 1.36915433D-03 Quartic linear search produced a step of -0.25842. Iteration 1 RMS(Cart)= 0.05033861 RMS(Int)= 0.00398744 Iteration 2 RMS(Cart)= 0.00389692 RMS(Int)= 0.00003288 Iteration 3 RMS(Cart)= 0.00003681 RMS(Int)= 0.00001728 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61979 -0.00054 -0.00002 -0.00017 -0.00019 2.61960 R2 2.62608 -0.00042 0.00010 -0.00173 -0.00163 2.62446 R3 2.04387 -0.00009 0.00004 -0.00052 -0.00048 2.04339 R4 2.64171 -0.00241 -0.00050 0.00274 0.00223 2.64395 R5 2.79565 -0.00070 0.00011 0.00077 0.00088 2.79653 R6 2.63897 -0.00157 0.00028 -0.00317 -0.00289 2.63607 R7 2.82698 -0.00070 0.00036 0.00184 0.00220 2.82918 R8 2.62355 0.00038 0.00009 -0.00009 -0.00000 2.62354 R9 2.04498 0.00003 -0.00016 0.00061 0.00044 2.04542 R10 2.62698 0.00007 0.00004 -0.00095 -0.00091 2.62607 R11 2.04616 -0.00005 -0.00004 0.00008 0.00004 2.04620 R12 2.04630 -0.00008 -0.00001 -0.00011 -0.00012 2.04619 R13 2.54504 -0.00007 -0.00028 0.00091 0.00063 2.54568 R14 2.27741 -0.00169 0.00082 -0.00653 -0.00571 2.27170 R15 1.83499 -0.00072 -0.00028 0.00007 -0.00021 1.83477 R16 2.30979 0.00059 0.00029 -0.00135 -0.00106 2.30873 R17 2.29948 0.00692 0.00419 -0.00392 0.00027 2.29974 A1 2.08241 -0.00029 0.00022 -0.00051 -0.00030 2.08212 A2 2.08365 -0.00006 -0.00033 0.00054 0.00021 2.08386 A3 2.11703 0.00035 0.00011 -0.00008 0.00002 2.11705 A4 2.12735 0.00038 0.00026 -0.00157 -0.00132 2.12603 A5 2.02827 0.00187 -0.00110 0.00432 0.00322 2.03149 A6 2.12513 -0.00224 0.00084 -0.00288 -0.00204 2.12310 A7 2.05364 0.00086 -0.00051 0.00231 0.00182 2.05546 A8 2.18960 -0.00198 0.00112 -0.00221 -0.00106 2.18854 A9 2.03945 0.00112 -0.00093 0.00035 -0.00055 2.03890 A10 2.11365 -0.00065 0.00045 -0.00225 -0.00180 2.11185 A11 2.05875 0.00062 -0.00094 0.00560 0.00466 2.06340 A12 2.11076 0.00003 0.00048 -0.00334 -0.00286 2.10790 A13 2.09488 0.00002 -0.00018 0.00129 0.00111 2.09599 A14 2.09031 -0.00005 -0.00002 -0.00021 -0.00022 2.09009 A15 2.09799 0.00003 0.00019 -0.00108 -0.00089 2.09711 A16 2.09419 -0.00032 -0.00030 0.00081 0.00051 2.09470 A17 2.08733 0.00016 -0.00001 0.00029 0.00028 2.08761 A18 2.10165 0.00015 0.00031 -0.00112 -0.00082 2.10083 A19 1.97156 -0.00132 0.00115 -0.00026 0.00084 1.97241 A20 2.15902 -0.00026 0.00009 -0.00319 -0.00314 2.15588 A21 2.15182 0.00153 -0.00146 0.00288 0.00137 2.15319 A22 1.87388 -0.00023 -0.00089 0.00603 0.00514 1.87902 A23 2.03831 0.00046 -0.00064 0.00855 0.00784 2.04616 A24 2.04476 0.00056 0.00052 0.00276 0.00322 2.04797 A25 2.19926 -0.00102 -0.00041 -0.00985 -0.01032 2.18893 D1 -0.01985 0.00005 -0.00193 0.00258 0.00065 -0.01920 D2 3.04812 0.00006 -0.00202 0.00054 -0.00149 3.04664 D3 3.13600 0.00006 -0.00172 0.00711 0.00539 3.14139 D4 -0.07922 0.00007 -0.00181 0.00507 0.00326 -0.07596 D5 0.00313 0.00000 -0.00048 0.00304 0.00256 0.00569 D6 -3.13204 0.00004 -0.00044 0.00604 0.00560 -3.12644 D7 3.13019 -0.00002 -0.00071 -0.00157 -0.00228 3.12791 D8 -0.00498 0.00002 -0.00066 0.00142 0.00076 -0.00422 D9 0.02508 -0.00008 0.00200 -0.00254 -0.00053 0.02454 D10 -3.08150 0.00001 0.00989 -0.01853 -0.00865 -3.09014 D11 -3.03882 -0.00027 0.00217 -0.00069 0.00149 -3.03734 D12 0.13779 -0.00018 0.01007 -0.01668 -0.00662 0.13116 D13 -2.25616 -0.00057 0.03359 -0.16975 -0.13615 -2.39231 D14 0.84365 -0.00050 0.02437 -0.13435 -0.10998 0.73367 D15 0.81192 -0.00044 0.03348 -0.17173 -0.13825 0.67367 D16 -2.37147 -0.00037 0.02426 -0.13633 -0.11207 -2.48354 D17 -0.01412 0.00008 0.00031 -0.00306 -0.00275 -0.01687 D18 3.13563 0.00006 0.00150 -0.00379 -0.00229 3.13334 D19 3.09550 -0.00007 -0.00682 0.01148 0.00464 3.10015 D20 -0.03794 -0.00009 -0.00564 0.01075 0.00511 -0.03283 D21 0.65879 0.00032 -0.03569 0.12179 0.08609 0.74488 D22 -2.52421 -0.00091 -0.04046 0.10691 0.06647 -2.45774 D23 -2.44803 0.00042 -0.02786 0.10588 0.07800 -2.37003 D24 0.65215 -0.00081 -0.03263 0.09100 0.05838 0.71053 D25 -0.00169 -0.00004 -0.00266 0.00859 0.00593 0.00424 D26 -3.14114 -0.00001 -0.00133 0.00692 0.00559 -3.13556 D27 3.13151 -0.00001 -0.00389 0.00938 0.00549 3.13700 D28 -0.00795 0.00001 -0.00256 0.00771 0.00515 -0.00280 D29 0.00740 -0.00002 0.00274 -0.00853 -0.00579 0.00161 D30 -3.14066 -0.00005 0.00269 -0.01154 -0.00885 3.13367 D31 -3.13634 -0.00004 0.00140 -0.00684 -0.00544 3.14140 D32 -0.00122 -0.00008 0.00135 -0.00986 -0.00850 -0.00972 D33 3.10980 0.00072 0.02035 0.12246 0.14278 -3.03061 D34 0.00942 0.00200 0.02503 0.13743 0.16249 0.17191 Item Value Threshold Converged? Maximum Force 0.006916 0.000450 NO RMS Force 0.001090 0.000300 NO Maximum Displacement 0.197528 0.001800 NO RMS Displacement 0.050233 0.001200 NO Predicted change in Energy=-3.727130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019160 -0.068078 0.053496 2 6 0 -0.038496 0.026933 1.436332 3 6 0 1.139978 0.066772 2.189417 4 6 0 2.352692 0.037766 1.500674 5 6 0 2.386394 -0.048467 0.115445 6 6 0 1.201325 -0.102366 -0.608331 7 1 0 1.222295 -0.162283 -1.689265 8 1 0 3.339204 -0.075224 -0.398265 9 1 0 3.268950 0.076116 2.075620 10 6 0 1.212882 0.105625 3.684274 11 8 0 0.343110 -0.735875 4.275956 12 1 0 0.383003 -0.575864 5.232770 13 8 0 2.009771 0.768522 4.293090 14 7 0 -1.368250 0.184012 2.066462 15 8 0 -1.465002 0.997802 2.972557 16 8 0 -2.278033 -0.495357 1.628545 17 1 0 -0.953711 -0.096158 -0.489708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386230 0.000000 3 C 2.433915 1.399116 0.000000 4 C 2.780505 2.392078 1.394949 0.000000 5 C 2.406432 2.762340 2.422436 1.388320 0.000000 6 C 1.388803 2.394686 2.803528 2.406904 1.389657 7 H 2.141799 3.375611 3.886312 3.390211 2.150595 8 H 3.388620 3.845132 3.398949 2.142882 1.082802 9 H 3.862828 3.369022 2.132032 1.082388 2.153302 10 C 3.838053 2.573983 1.497138 2.464118 3.759975 11 O 4.290264 2.964957 2.373370 3.512710 4.685872 12 H 5.219622 3.867036 3.201248 4.264359 5.520755 13 O 4.773952 3.592551 2.382107 2.906748 4.273410 14 N 2.436313 1.479859 2.513975 3.766552 4.237673 15 O 3.427459 2.310302 2.875073 4.202724 4.908261 16 O 2.786728 2.307652 3.509040 4.663066 4.924030 17 H 1.081316 2.135977 3.404084 3.861587 3.394818 6 7 8 9 10 6 C 0.000000 7 H 1.082796 0.000000 8 H 2.148347 2.481041 0.000000 9 H 3.392716 4.291852 2.479505 0.000000 10 C 4.297657 5.380222 4.606633 2.610757 0.000000 11 O 4.999413 6.056884 5.591188 3.749847 1.347114 12 H 5.917120 6.984986 6.379523 4.326819 1.884401 13 O 5.043408 6.105333 4.948546 2.642372 1.202132 14 N 3.720114 4.575623 5.319982 4.638465 3.047246 15 O 4.598090 5.504539 5.966089 4.905538 2.910943 16 O 4.154996 4.834367 5.986470 5.594236 4.095570 17 H 2.158307 2.485621 4.293940 4.943830 4.707119 11 12 13 14 15 11 O 0.000000 12 H 0.970921 0.000000 13 O 2.245276 2.310140 0.000000 14 N 2.942246 3.697271 4.087854 0.000000 15 O 2.823784 3.316642 3.724302 1.221730 0.000000 16 O 3.733233 4.480852 5.204080 1.216970 2.167235 17 H 4.980215 5.896073 5.692544 2.604677 3.666803 16 17 16 O 0.000000 17 H 2.529859 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.732323 -1.059185 0.007397 2 6 0 -0.415583 -0.625924 0.018113 3 6 0 -0.086119 0.733406 -0.016565 4 6 0 -1.132641 1.655587 -0.032602 5 6 0 -2.455878 1.235506 -0.034760 6 6 0 -2.756224 -0.121173 -0.015744 7 1 0 -3.786681 -0.453698 -0.009942 8 1 0 -3.252417 1.968754 -0.052995 9 1 0 -0.886100 2.709353 -0.051558 10 6 0 1.303560 1.287711 -0.070957 11 8 0 2.103277 0.621158 -0.925868 12 1 0 3.001731 0.975315 -0.825669 13 8 0 1.652167 2.266238 0.534089 14 7 0 0.620097 -1.672241 0.168350 15 8 0 1.547832 -1.435777 0.927306 16 8 0 0.468781 -2.702879 -0.460862 17 1 0 -1.942425 -2.119531 0.035100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1842718 1.0656338 0.6105032 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 378 symmetry adapted cartesian basis functions of A symmetry. There are 354 symmetry adapted basis functions of A symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 684.6711036027 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.44D-06 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262243/Gau-5362.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999830 0.000838 -0.004254 0.017910 Ang= 2.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -625.513190970 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000468714 -0.000039317 -0.000005893 2 6 0.000046354 0.000858836 0.000051476 3 6 -0.000857631 0.000123494 -0.001171748 4 6 -0.000546240 -0.000410731 0.001172865 5 6 0.000096861 0.000196788 -0.000580193 6 6 0.000002583 -0.000418262 -0.000600582 7 1 -0.000018353 -0.000136558 0.000049882 8 1 0.000025868 0.000187255 0.000050499 9 1 -0.000119573 -0.000088451 -0.000054144 10 6 -0.002282691 -0.000747221 0.000899883 11 8 -0.001880516 0.000143771 -0.001096204 12 1 0.001378199 -0.000829912 -0.000678071 13 8 0.001824987 0.001967909 0.000520999 14 7 0.007144637 0.000259532 0.005008414 15 8 0.000572230 0.002627411 0.000474409 16 8 -0.005712235 -0.003764490 -0.004416834 17 1 -0.000143193 0.000069944 0.000375242 ------------------------------------------------------------------- Cartesian Forces: Max 0.007144637 RMS 0.001867809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007960880 RMS 0.001269823 Search for a local minimum. Step number 13 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 12 13 DE= -9.86D-05 DEPred=-3.73D-04 R= 2.65D-01 Trust test= 2.65D-01 RLast= 3.62D-01 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 -1 -1 0 -1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00384 0.01239 0.01331 0.01525 Eigenvalues --- 0.01754 0.01764 0.01765 0.01765 0.01766 Eigenvalues --- 0.01778 0.02138 0.06750 0.10062 0.15796 Eigenvalues --- 0.15960 0.15997 0.16006 0.16525 0.21709 Eigenvalues --- 0.22343 0.22894 0.24411 0.24566 0.25090 Eigenvalues --- 0.25329 0.26732 0.29624 0.33014 0.34184 Eigenvalues --- 0.34807 0.34813 0.34840 0.35176 0.36891 Eigenvalues --- 0.38361 0.40509 0.41311 0.41647 0.41784 Eigenvalues --- 0.45314 0.49707 0.60107 0.76522 0.86637 RFO step: Lambda=-3.96574619D-04 EMin= 1.50120476D-03 Quartic linear search produced a step of -0.41225. Iteration 1 RMS(Cart)= 0.03217715 RMS(Int)= 0.00052401 Iteration 2 RMS(Cart)= 0.00087234 RMS(Int)= 0.00002988 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00002988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61960 -0.00012 0.00008 -0.00077 -0.00070 2.61890 R2 2.62446 0.00022 0.00067 -0.00012 0.00054 2.62500 R3 2.04339 -0.00007 0.00020 -0.00042 -0.00023 2.04317 R4 2.64395 -0.00277 -0.00092 -0.00821 -0.00912 2.63483 R5 2.79653 -0.00144 -0.00036 -0.00430 -0.00466 2.79186 R6 2.63607 -0.00071 0.00119 -0.00406 -0.00286 2.63321 R7 2.82918 -0.00039 -0.00091 -0.00294 -0.00384 2.82534 R8 2.62354 0.00084 0.00000 0.00228 0.00228 2.62582 R9 2.04542 -0.00013 -0.00018 0.00002 -0.00017 2.04525 R10 2.62607 0.00029 0.00037 0.00124 0.00161 2.62768 R11 2.04620 -0.00001 -0.00002 -0.00003 -0.00005 2.04615 R12 2.04619 -0.00004 0.00005 -0.00020 -0.00015 2.04603 R13 2.54568 -0.00003 -0.00026 0.00018 -0.00008 2.54559 R14 2.27170 0.00256 0.00235 0.00001 0.00236 2.27406 R15 1.83477 -0.00075 0.00009 -0.00159 -0.00150 1.83327 R16 2.30873 0.00206 0.00044 0.00267 0.00311 2.31184 R17 2.29974 0.00796 -0.00011 0.01728 0.01717 2.31691 A1 2.08212 -0.00002 0.00012 -0.00162 -0.00149 2.08062 A2 2.08386 -0.00040 -0.00008 -0.00139 -0.00148 2.08238 A3 2.11705 0.00042 -0.00001 0.00294 0.00293 2.11998 A4 2.12603 0.00058 0.00054 0.00183 0.00239 2.12842 A5 2.03149 0.00138 -0.00133 0.01159 0.01025 2.04174 A6 2.12310 -0.00195 0.00084 -0.01328 -0.01245 2.11065 A7 2.05546 0.00040 -0.00075 0.00341 0.00263 2.05809 A8 2.18854 -0.00135 0.00044 -0.01143 -0.01106 2.17748 A9 2.03890 0.00094 0.00023 0.00763 0.00778 2.04668 A10 2.11185 -0.00018 0.00074 -0.00330 -0.00254 2.10931 A11 2.06340 0.00008 -0.00192 0.00385 0.00192 2.06532 A12 2.10790 0.00010 0.00118 -0.00057 0.00059 2.10849 A13 2.09599 -0.00018 -0.00046 0.00090 0.00043 2.09642 A14 2.09009 0.00002 0.00009 -0.00079 -0.00070 2.08939 A15 2.09711 0.00016 0.00037 -0.00012 0.00024 2.09735 A16 2.09470 -0.00060 -0.00021 -0.00127 -0.00149 2.09321 A17 2.08761 0.00028 -0.00012 0.00066 0.00054 2.08815 A18 2.10083 0.00032 0.00034 0.00057 0.00091 2.10175 A19 1.97241 -0.00203 -0.00035 -0.01116 -0.01151 1.96090 A20 2.15588 -0.00007 0.00130 -0.00043 0.00087 2.15675 A21 2.15319 0.00206 -0.00057 0.01053 0.00997 2.16316 A22 1.87902 -0.00085 -0.00212 -0.00397 -0.00609 1.87293 A23 2.04616 -0.00101 -0.00323 0.00146 -0.00182 2.04433 A24 2.04797 -0.00056 -0.00133 0.00110 -0.00028 2.04770 A25 2.18893 0.00152 0.00426 -0.00277 0.00144 2.19037 D1 -0.01920 0.00001 -0.00027 -0.00243 -0.00272 -0.02192 D2 3.04664 -0.00004 0.00061 -0.00085 -0.00025 3.04639 D3 3.14139 -0.00002 -0.00222 0.00150 -0.00074 3.14065 D4 -0.07596 -0.00006 -0.00134 0.00307 0.00173 -0.07423 D5 0.00569 -0.00013 -0.00105 -0.00098 -0.00202 0.00368 D6 -3.12644 -0.00005 -0.00231 0.00359 0.00129 -3.12515 D7 3.12791 -0.00012 0.00094 -0.00503 -0.00409 3.12382 D8 -0.00422 -0.00004 -0.00031 -0.00046 -0.00079 -0.00501 D9 0.02454 0.00004 0.00022 0.00266 0.00289 0.02743 D10 -3.09014 0.00036 0.00356 0.02049 0.02395 -3.06619 D11 -3.03734 -0.00006 -0.00061 -0.00011 -0.00069 -3.03802 D12 0.13116 0.00026 0.00273 0.01771 0.02038 0.15155 D13 -2.39231 0.00144 0.05613 -0.04978 0.00636 -2.38595 D14 0.73367 -0.00153 0.04534 -0.06350 -0.01815 0.71552 D15 0.67367 0.00151 0.05699 -0.04750 0.00948 0.68314 D16 -2.48354 -0.00146 0.04620 -0.06122 -0.01503 -2.49857 D17 -0.01687 0.00004 0.00113 0.00058 0.00173 -0.01513 D18 3.13334 0.00008 0.00094 0.00363 0.00461 3.13795 D19 3.10015 -0.00029 -0.00191 -0.01600 -0.01803 3.08212 D20 -0.03283 -0.00025 -0.00211 -0.01294 -0.01515 -0.04798 D21 0.74488 0.00038 -0.03549 0.07231 0.03684 0.78172 D22 -2.45774 -0.00036 -0.02740 0.05372 0.02635 -2.43140 D23 -2.37003 0.00071 -0.03216 0.09004 0.05785 -2.31218 D24 0.71053 -0.00003 -0.02407 0.07144 0.04736 0.75789 D25 0.00424 -0.00017 -0.00244 -0.00393 -0.00640 -0.00216 D26 -3.13556 -0.00007 -0.00230 0.00105 -0.00126 -3.13682 D27 3.13700 -0.00021 -0.00226 -0.00704 -0.00934 3.12766 D28 -0.00280 -0.00011 -0.00212 -0.00206 -0.00420 -0.00700 D29 0.00161 0.00020 0.00239 0.00408 0.00648 0.00809 D30 3.13367 0.00012 0.00365 -0.00052 0.00314 3.13682 D31 3.14140 0.00011 0.00224 -0.00091 0.00131 -3.14047 D32 -0.00972 0.00003 0.00351 -0.00551 -0.00202 -0.01174 D33 -3.03061 -0.00173 -0.05886 0.00194 -0.05694 -3.08755 D34 0.17191 -0.00091 -0.06699 0.02094 -0.04604 0.12587 Item Value Threshold Converged? Maximum Force 0.007961 0.000450 NO RMS Force 0.001270 0.000300 NO Maximum Displacement 0.151315 0.001800 NO RMS Displacement 0.032167 0.001200 NO Predicted change in Energy=-3.006276D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018858 -0.077038 0.055365 2 6 0 -0.036078 0.038648 1.436282 3 6 0 1.137663 0.088236 2.187227 4 6 0 2.351472 0.051300 1.503877 5 6 0 2.386545 -0.050369 0.118520 6 6 0 1.201839 -0.119448 -0.606197 7 1 0 1.223342 -0.194308 -1.686106 8 1 0 3.340182 -0.082043 -0.393318 9 1 0 3.266761 0.092872 2.079976 10 6 0 1.193261 0.119678 3.680966 11 8 0 0.354974 -0.772078 4.243677 12 1 0 0.412911 -0.655937 5.205081 13 8 0 1.958127 0.808778 4.304063 14 7 0 -1.356168 0.203987 2.078709 15 8 0 -1.442187 1.036921 2.970599 16 8 0 -2.281906 -0.472783 1.644889 17 1 0 -0.954928 -0.112541 -0.484543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385862 0.000000 3 C 2.430986 1.394290 0.000000 4 C 2.780849 2.388540 1.393436 0.000000 5 C 2.406380 2.759262 2.420427 1.389525 0.000000 6 C 1.389088 2.393565 2.801868 2.408987 1.390508 7 H 2.142320 3.374866 3.884570 3.392491 2.151845 8 H 3.388877 3.842022 3.396954 2.143519 1.082776 9 H 3.863057 3.365416 2.131802 1.082300 2.154671 10 C 3.827913 2.560556 1.495104 2.466951 3.760833 11 O 4.262017 2.948163 2.362568 3.488618 4.654574 12 H 5.200108 3.858482 3.191630 4.237584 5.489540 13 O 4.769127 3.576887 2.381876 2.927377 4.294234 14 N 2.441576 1.477391 2.498873 3.755041 4.232604 15 O 3.430067 2.308207 2.858199 4.185042 4.896503 16 O 2.793670 2.312752 3.507467 4.665055 4.929774 17 H 1.081197 2.134645 3.399647 3.861727 3.396026 6 7 8 9 10 6 C 0.000000 7 H 1.082715 0.000000 8 H 2.149238 2.482925 0.000000 9 H 3.394776 4.294347 2.480559 0.000000 10 C 4.293835 5.376333 4.609746 2.619788 0.000000 11 O 4.966324 6.020815 5.557817 3.729375 1.347070 12 H 5.889072 6.954018 6.343527 4.297843 1.879747 13 O 5.054129 6.117861 4.976849 2.677985 1.203381 14 N 3.722462 4.581085 5.314925 4.624264 3.012295 15 O 4.595817 5.505077 5.953073 4.884529 2.879504 16 O 4.162778 4.843536 5.992899 5.594370 4.071045 17 H 2.160207 2.489036 4.296186 4.943845 4.692559 11 12 13 14 15 11 O 0.000000 12 H 0.970125 0.000000 13 O 2.252298 2.311907 0.000000 14 N 2.927080 3.693685 4.037638 0.000000 15 O 2.850087 3.361557 3.659550 1.223375 0.000000 16 O 3.714353 4.468842 5.166380 1.226054 2.177577 17 H 4.950444 5.876911 5.680269 2.613702 3.673784 16 17 16 O 0.000000 17 H 2.534783 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.721582 -1.075432 -0.001596 2 6 0 -0.410783 -0.626180 0.022750 3 6 0 -0.095671 0.731806 -0.002199 4 6 0 -1.147608 1.645480 -0.019349 5 6 0 -2.467796 1.212151 -0.029794 6 6 0 -2.755642 -0.148232 -0.025794 7 1 0 -3.782550 -0.491333 -0.029431 8 1 0 -3.270855 1.938225 -0.047574 9 1 0 -0.910647 2.701401 -0.035280 10 6 0 1.292131 1.283731 -0.070895 11 8 0 2.053233 0.644473 -0.980110 12 1 0 2.944328 1.024595 -0.929118 13 8 0 1.659589 2.240858 0.559191 14 7 0 0.645433 -1.648206 0.172938 15 8 0 1.559120 -1.396739 0.946623 16 8 0 0.510632 -2.693191 -0.453994 17 1 0 -1.917199 -2.138597 0.018430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1926360 1.0624348 0.6157750 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 378 symmetry adapted cartesian basis functions of A symmetry. There are 354 symmetry adapted basis functions of A symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 685.2649070265 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.43D-06 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262243/Gau-5362.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999987 -0.000149 -0.001710 -0.004807 Ang= -0.58 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -625.513431740 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000105702 0.000129681 -0.000312186 2 6 -0.001851080 -0.000074283 -0.000165919 3 6 0.000646216 -0.000221132 -0.000591783 4 6 0.000182365 -0.000105416 0.000123088 5 6 -0.000200526 -0.000151308 -0.000123329 6 6 0.000175901 0.000096823 0.000162395 7 1 0.000022224 -0.000164033 0.000055517 8 1 0.000014175 0.000174990 -0.000003414 9 1 0.000038194 0.000031978 -0.000130807 10 6 0.000873202 0.000871921 0.000034945 11 8 -0.000302847 0.000633394 0.000402396 12 1 0.000174361 -0.000430433 0.000515006 13 8 -0.000581424 -0.000552916 0.000539222 14 7 -0.002013757 -0.001187320 -0.001095700 15 8 0.000232567 -0.001075145 -0.000550025 16 8 0.002797055 0.002041021 0.001022839 17 1 -0.000100923 -0.000017821 0.000117755 ------------------------------------------------------------------- Cartesian Forces: Max 0.002797055 RMS 0.000760795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003600901 RMS 0.000565926 Search for a local minimum. Step number 14 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 12 13 14 DE= -2.41D-04 DEPred=-3.01D-04 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 5.0454D-01 3.8780D-01 Trust test= 8.01D-01 RLast= 1.29D-01 DXMaxT set to 3.88D-01 ITU= 1 0 1 1 0 -1 -1 0 -1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00120 0.00430 0.01302 0.01324 0.01619 Eigenvalues --- 0.01760 0.01764 0.01765 0.01765 0.01766 Eigenvalues --- 0.01836 0.02136 0.06679 0.10500 0.15731 Eigenvalues --- 0.15926 0.15995 0.16003 0.16770 0.21592 Eigenvalues --- 0.22297 0.23126 0.24516 0.24869 0.25208 Eigenvalues --- 0.25381 0.26846 0.29193 0.33061 0.34203 Eigenvalues --- 0.34808 0.34813 0.34839 0.35200 0.36896 Eigenvalues --- 0.38376 0.40588 0.41258 0.41775 0.42050 Eigenvalues --- 0.45507 0.50860 0.67216 0.76628 0.91076 RFO step: Lambda=-1.85642820D-04 EMin= 1.20316266D-03 Quartic linear search produced a step of -0.16001. Iteration 1 RMS(Cart)= 0.04108020 RMS(Int)= 0.00197649 Iteration 2 RMS(Cart)= 0.00207515 RMS(Int)= 0.00001970 Iteration 3 RMS(Cart)= 0.00000452 RMS(Int)= 0.00001935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61890 0.00002 0.00011 0.00251 0.00262 2.62152 R2 2.62500 -0.00000 -0.00009 -0.00055 -0.00064 2.62436 R3 2.04317 0.00003 0.00004 -0.00093 -0.00089 2.04227 R4 2.63483 0.00124 0.00146 0.00532 0.00678 2.64160 R5 2.79186 -0.00120 0.00075 -0.00157 -0.00083 2.79104 R6 2.63321 0.00017 0.00046 0.00067 0.00113 2.63434 R7 2.82534 0.00151 0.00061 0.01148 0.01209 2.83743 R8 2.62582 0.00008 -0.00036 0.00141 0.00105 2.62687 R9 2.04525 -0.00004 0.00003 -0.00082 -0.00079 2.04446 R10 2.62768 -0.00011 -0.00026 -0.00180 -0.00206 2.62562 R11 2.04615 0.00001 0.00001 0.00018 0.00018 2.04633 R12 2.04603 -0.00004 0.00002 -0.00004 -0.00002 2.04602 R13 2.54559 0.00033 0.00001 -0.00086 -0.00085 2.54474 R14 2.27406 -0.00041 -0.00038 -0.00078 -0.00116 2.27291 R15 1.83327 0.00047 0.00024 -0.00008 0.00016 1.83343 R16 2.31184 -0.00115 -0.00050 -0.00136 -0.00186 2.30999 R17 2.31691 -0.00360 -0.00275 0.00649 0.00375 2.32065 A1 2.08062 -0.00009 0.00024 0.00193 0.00217 2.08279 A2 2.08238 -0.00011 0.00024 -0.00210 -0.00187 2.08052 A3 2.11998 0.00020 -0.00047 0.00021 -0.00026 2.11972 A4 2.12842 0.00004 -0.00038 -0.00133 -0.00171 2.12671 A5 2.04174 -0.00022 -0.00164 0.00110 -0.00054 2.04120 A6 2.11065 0.00018 0.00199 0.00043 0.00242 2.11307 A7 2.05809 -0.00029 -0.00042 -0.00212 -0.00254 2.05555 A8 2.17748 0.00037 0.00177 0.00337 0.00514 2.18262 A9 2.04668 -0.00007 -0.00124 -0.00145 -0.00268 2.04400 A10 2.10931 -0.00001 0.00041 0.00138 0.00178 2.11109 A11 2.06532 0.00014 -0.00031 0.00271 0.00240 2.06772 A12 2.10849 -0.00012 -0.00009 -0.00407 -0.00416 2.10433 A13 2.09642 0.00021 -0.00007 0.00106 0.00099 2.09741 A14 2.08939 -0.00012 0.00011 -0.00033 -0.00022 2.08917 A15 2.09735 -0.00009 -0.00004 -0.00072 -0.00076 2.09659 A16 2.09321 0.00015 0.00024 -0.00090 -0.00066 2.09256 A17 2.08815 -0.00005 -0.00009 0.00104 0.00095 2.08911 A18 2.10175 -0.00010 -0.00015 -0.00016 -0.00030 2.10144 A19 1.96090 0.00048 0.00184 0.00383 0.00560 1.96650 A20 2.15675 0.00074 -0.00014 0.00244 0.00223 2.15898 A21 2.16316 -0.00122 -0.00160 -0.00786 -0.00952 2.15364 A22 1.87293 0.00048 0.00097 0.00051 0.00149 1.87442 A23 2.04433 0.00008 0.00029 0.00524 0.00552 2.04985 A24 2.04770 -0.00026 0.00004 0.00260 0.00264 2.05033 A25 2.19037 0.00019 -0.00023 -0.00852 -0.00876 2.18161 D1 -0.02192 0.00010 0.00043 0.00258 0.00302 -0.01889 D2 3.04639 0.00015 0.00004 0.00578 0.00582 3.05221 D3 3.14065 -0.00002 0.00012 0.00063 0.00075 3.14140 D4 -0.07423 0.00004 -0.00028 0.00382 0.00355 -0.07068 D5 0.00368 -0.00005 0.00032 -0.00336 -0.00304 0.00063 D6 -3.12515 -0.00010 -0.00021 -0.00210 -0.00231 -3.12746 D7 3.12382 0.00006 0.00065 -0.00139 -0.00073 3.12309 D8 -0.00501 0.00001 0.00013 -0.00012 0.00000 -0.00500 D9 0.02743 -0.00009 -0.00046 -0.00168 -0.00214 0.02529 D10 -3.06619 -0.00020 -0.00383 0.00358 -0.00023 -3.06642 D11 -3.03802 -0.00013 0.00011 -0.00502 -0.00492 -3.04294 D12 0.15155 -0.00024 -0.00326 0.00024 -0.00301 0.14854 D13 -2.38595 -0.00047 -0.00102 -0.10935 -0.11037 -2.49632 D14 0.71552 -0.00022 0.00290 -0.12690 -0.12400 0.59152 D15 0.68314 -0.00042 -0.00152 -0.10626 -0.10778 0.57537 D16 -2.49857 -0.00017 0.00240 -0.12381 -0.12140 -2.61997 D17 -0.01513 0.00004 -0.00028 0.00151 0.00123 -0.01390 D18 3.13795 -0.00004 -0.00074 -0.00040 -0.00115 3.13680 D19 3.08212 0.00016 0.00288 -0.00321 -0.00030 3.08182 D20 -0.04798 0.00007 0.00242 -0.00512 -0.00268 -0.05067 D21 0.78172 -0.00009 -0.00589 0.02233 0.01646 0.79818 D22 -2.43140 -0.00013 -0.00422 -0.00171 -0.00596 -2.43736 D23 -2.31218 -0.00020 -0.00926 0.02757 0.01835 -2.29383 D24 0.75789 -0.00023 -0.00758 0.00353 -0.00407 0.75382 D25 -0.00216 -0.00000 0.00102 -0.00237 -0.00134 -0.00350 D26 -3.13682 -0.00008 0.00020 -0.00304 -0.00284 -3.13966 D27 3.12766 0.00009 0.00149 -0.00037 0.00113 3.12879 D28 -0.00700 0.00001 0.00067 -0.00104 -0.00036 -0.00737 D29 0.00809 0.00001 -0.00104 0.00331 0.00227 0.01035 D30 3.13682 0.00006 -0.00050 0.00204 0.00153 3.13835 D31 -3.14047 0.00009 -0.00021 0.00398 0.00377 -3.13670 D32 -0.01174 0.00014 0.00032 0.00271 0.00304 -0.00870 D33 -3.08755 -0.00035 0.00911 -0.05055 -0.04138 -3.12893 D34 0.12587 -0.00041 0.00737 -0.02691 -0.01961 0.10627 Item Value Threshold Converged? Maximum Force 0.003601 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.176908 0.001800 NO RMS Displacement 0.041095 0.001200 NO Predicted change in Energy=-1.075485D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019299 -0.083404 0.050945 2 6 0 -0.043068 0.039684 1.432519 3 6 0 1.131451 0.096039 2.188423 4 6 0 2.346065 0.055375 1.505498 5 6 0 2.384215 -0.054639 0.120304 6 6 0 1.202792 -0.130266 -0.607023 7 1 0 1.228094 -0.213010 -1.686265 8 1 0 3.339156 -0.086255 -0.389306 9 1 0 3.262126 0.102822 2.079123 10 6 0 1.190690 0.136194 3.688221 11 8 0 0.373004 -0.765410 4.264317 12 1 0 0.462639 -0.665943 5.225242 13 8 0 1.958220 0.824623 4.307590 14 7 0 -1.366697 0.201502 2.067510 15 8 0 -1.441433 0.949072 3.031771 16 8 0 -2.317574 -0.379366 1.551274 17 1 0 -0.953430 -0.123143 -0.491074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387250 0.000000 3 C 2.434181 1.397877 0.000000 4 C 2.780275 2.390298 1.394033 0.000000 5 C 2.404686 2.760888 2.422651 1.390079 0.000000 6 C 1.388749 2.395993 2.805499 2.409207 1.389418 7 H 2.142588 3.377354 3.888195 3.392527 2.150672 8 H 3.387189 3.843741 3.398806 2.143962 1.082873 9 H 3.862116 3.368441 2.133488 1.081881 2.152323 10 C 3.839541 2.572871 1.501504 2.470971 3.767087 11 O 4.286204 2.973277 2.372061 3.489662 4.660795 12 H 5.229242 3.890809 3.201592 4.231322 5.488764 13 O 4.780599 3.589891 2.388567 2.931534 4.299761 14 N 2.441964 1.476954 2.503294 3.757899 4.233976 15 O 3.460317 2.310848 2.838773 4.180113 4.911176 16 O 2.760552 2.315833 3.539454 4.684081 4.925437 17 H 1.080724 2.134357 3.402128 3.860678 3.393869 6 7 8 9 10 6 C 0.000000 7 H 1.082705 0.000000 8 H 2.147880 2.480877 0.000000 9 H 3.392723 4.291292 2.476859 0.000000 10 C 4.303518 5.385948 4.614284 2.623196 0.000000 11 O 4.982159 6.037032 5.560172 3.725040 1.346620 12 H 5.903396 6.968501 6.335104 4.280910 1.880403 13 O 5.063192 6.126669 4.979711 2.680902 1.202770 14 N 3.723636 4.582094 5.316370 4.629889 3.028398 15 O 4.625767 5.544066 5.969062 4.873105 2.831920 16 O 4.136819 4.804278 5.987516 5.625316 4.140080 17 H 2.159349 2.489097 4.293950 4.942458 4.704361 11 12 13 14 15 11 O 0.000000 12 H 0.970208 0.000000 13 O 2.245659 2.302310 0.000000 14 N 2.964362 3.751027 4.057254 0.000000 15 O 2.784026 3.323414 3.633296 1.222393 0.000000 16 O 3.840422 4.616249 5.227741 1.228037 2.173532 17 H 4.978522 5.914064 5.692376 2.611998 3.714596 16 17 16 O 0.000000 17 H 2.469357 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.783841 -0.975002 -0.009790 2 6 0 -0.446842 -0.606251 0.020536 3 6 0 -0.050799 0.734262 0.005161 4 6 0 -1.049633 1.706577 -0.010974 5 6 0 -2.393374 1.351077 -0.028269 6 6 0 -2.761253 0.011258 -0.033919 7 1 0 -3.806775 -0.269857 -0.044350 8 1 0 -3.152492 2.123187 -0.042437 9 1 0 -0.755796 2.747765 -0.018409 10 6 0 1.371067 1.212790 -0.056662 11 8 0 2.099592 0.557480 -0.980354 12 1 0 3.000405 0.916296 -0.947317 13 8 0 1.788748 2.147320 0.574886 14 7 0 0.544040 -1.692225 0.162682 15 8 0 1.532978 -1.466888 0.844937 16 8 0 0.283217 -2.769874 -0.365256 17 1 0 -2.041858 -2.024389 0.003529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1880098 1.0637251 0.6093089 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 378 symmetry adapted cartesian basis functions of A symmetry. There are 354 symmetry adapted basis functions of A symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 684.6058180490 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.43D-06 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262243/Gau-5362.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999575 0.000042 -0.002119 0.029086 Ang= 3.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -625.513359547 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000087573 0.000038719 0.000485048 2 6 -0.000045939 -0.000565974 0.000407421 3 6 -0.001314462 -0.000105144 0.000466541 4 6 -0.000294005 0.000201955 0.000435660 5 6 0.000189866 -0.000134638 0.000316027 6 6 -0.000167575 0.000186866 0.000002335 7 1 -0.000088305 -0.000097051 0.000052659 8 1 0.000055933 0.000075697 0.000149504 9 1 0.000076720 0.000066655 0.000343531 10 6 0.001141087 -0.001989443 -0.000273343 11 8 -0.000352304 -0.000830785 -0.001021493 12 1 0.000078030 0.000243744 0.000106948 13 8 0.000299391 0.001639042 -0.000552105 14 7 -0.004971791 0.000510555 -0.002866653 15 8 0.001149201 0.000008671 0.000031703 16 8 0.004615251 0.000709648 0.001721220 17 1 -0.000283525 0.000041483 0.000194996 ------------------------------------------------------------------- Cartesian Forces: Max 0.004971791 RMS 0.001197702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004632605 RMS 0.000820310 Search for a local minimum. Step number 15 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 12 13 14 15 DE= 7.22D-05 DEPred=-1.08D-04 R=-6.71D-01 Trust test=-6.71D-01 RLast= 2.40D-01 DXMaxT set to 1.94D-01 ITU= -1 1 0 1 1 0 -1 -1 0 -1 0 1 1 0 0 Eigenvalues --- 0.00078 0.00828 0.01305 0.01370 0.01673 Eigenvalues --- 0.01756 0.01763 0.01764 0.01765 0.01769 Eigenvalues --- 0.01824 0.03010 0.06491 0.11608 0.15639 Eigenvalues --- 0.15975 0.15995 0.16006 0.16771 0.21532 Eigenvalues --- 0.22318 0.23296 0.24492 0.24898 0.25175 Eigenvalues --- 0.25328 0.26680 0.29223 0.33455 0.34304 Eigenvalues --- 0.34808 0.34813 0.34838 0.35276 0.37683 Eigenvalues --- 0.38461 0.40472 0.41308 0.41774 0.42634 Eigenvalues --- 0.46555 0.49693 0.68939 0.77220 0.92048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 RFO step: Lambda=-2.81750782D-04. DidBck=T Rises=T En-DIIS coefs: 0.43566 0.56434 Iteration 1 RMS(Cart)= 0.01764304 RMS(Int)= 0.00029715 Iteration 2 RMS(Cart)= 0.00030994 RMS(Int)= 0.00000757 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 -0.00087 -0.00148 -0.00055 -0.00203 2.61949 R2 2.62436 0.00005 0.00036 0.00008 0.00044 2.62480 R3 2.04227 0.00015 0.00050 0.00016 0.00067 2.04294 R4 2.64160 -0.00056 -0.00383 0.00018 -0.00364 2.63796 R5 2.79104 -0.00105 0.00047 -0.00234 -0.00188 2.78916 R6 2.63434 -0.00089 -0.00064 -0.00057 -0.00121 2.63313 R7 2.83743 -0.00172 -0.00682 0.00068 -0.00614 2.83129 R8 2.62687 -0.00034 -0.00059 0.00004 -0.00055 2.62632 R9 2.04446 0.00025 0.00045 0.00021 0.00066 2.04512 R10 2.62562 0.00042 0.00116 0.00034 0.00150 2.62712 R11 2.04633 -0.00002 -0.00010 0.00000 -0.00010 2.04623 R12 2.04602 -0.00005 0.00001 -0.00010 -0.00009 2.04592 R13 2.54474 0.00017 0.00048 0.00066 0.00114 2.54589 R14 2.27291 0.00084 0.00065 0.00014 0.00079 2.27370 R15 1.83343 0.00014 -0.00009 0.00071 0.00062 1.83405 R16 2.30999 -0.00004 0.00105 0.00020 0.00124 2.31123 R17 2.32065 -0.00463 -0.00211 -0.00440 -0.00652 2.31414 A1 2.08279 -0.00017 -0.00122 -0.00050 -0.00172 2.08107 A2 2.08052 -0.00023 0.00105 -0.00092 0.00013 2.08065 A3 2.11972 0.00040 0.00015 0.00144 0.00159 2.12131 A4 2.12671 0.00007 0.00097 0.00034 0.00131 2.12802 A5 2.04120 -0.00065 0.00030 0.00041 0.00071 2.04191 A6 2.11307 0.00056 -0.00137 -0.00086 -0.00223 2.11084 A7 2.05555 0.00047 0.00143 0.00033 0.00176 2.05731 A8 2.18262 0.00127 -0.00290 0.00047 -0.00243 2.18019 A9 2.04400 -0.00173 0.00151 -0.00073 0.00078 2.04478 A10 2.11109 -0.00017 -0.00101 -0.00054 -0.00155 2.10955 A11 2.06772 -0.00017 -0.00136 0.00041 -0.00094 2.06678 A12 2.10433 0.00034 0.00235 0.00014 0.00248 2.10682 A13 2.09741 -0.00017 -0.00056 0.00023 -0.00033 2.09708 A14 2.08917 -0.00008 0.00013 -0.00052 -0.00040 2.08877 A15 2.09659 0.00025 0.00043 0.00031 0.00073 2.09733 A16 2.09256 -0.00003 0.00037 0.00011 0.00049 2.09304 A17 2.08911 -0.00008 -0.00054 -0.00017 -0.00071 2.08839 A18 2.10144 0.00010 0.00017 0.00006 0.00023 2.10168 A19 1.96650 -0.00070 -0.00316 -0.00154 -0.00468 1.96182 A20 2.15898 -0.00096 -0.00126 0.00065 -0.00059 2.15839 A21 2.15364 0.00169 0.00537 0.00097 0.00635 2.16000 A22 1.87442 -0.00040 -0.00084 0.00050 -0.00034 1.87408 A23 2.04985 -0.00068 -0.00311 -0.00194 -0.00509 2.04476 A24 2.05033 -0.00117 -0.00149 -0.00121 -0.00274 2.04760 A25 2.18161 0.00192 0.00494 0.00368 0.00859 2.19020 D1 -0.01889 -0.00018 -0.00171 0.00082 -0.00088 -0.01978 D2 3.05221 -0.00040 -0.00329 -0.00102 -0.00430 3.04791 D3 3.14140 -0.00003 -0.00042 -0.00027 -0.00069 3.14071 D4 -0.07068 -0.00025 -0.00200 -0.00211 -0.00411 -0.07480 D5 0.00063 -0.00003 0.00172 -0.00231 -0.00060 0.00004 D6 -3.12746 0.00002 0.00130 -0.00248 -0.00118 -3.12864 D7 3.12309 -0.00019 0.00041 -0.00122 -0.00081 3.12228 D8 -0.00500 -0.00014 -0.00000 -0.00139 -0.00139 -0.00639 D9 0.02529 0.00033 0.00121 0.00118 0.00239 0.02768 D10 -3.06642 0.00041 0.00013 -0.00053 -0.00040 -3.06682 D11 -3.04294 0.00061 0.00278 0.00305 0.00582 -3.03712 D12 0.14854 0.00069 0.00170 0.00133 0.00303 0.15157 D13 -2.49632 -0.00008 0.06228 -0.03027 0.03201 -2.46431 D14 0.59152 0.00134 0.06998 -0.02007 0.04991 0.64143 D15 0.57537 -0.00032 0.06082 -0.03205 0.02878 0.60415 D16 -2.61997 0.00111 0.06851 -0.02184 0.04668 -2.57329 D17 -0.01390 -0.00026 -0.00069 -0.00170 -0.00240 -0.01630 D18 3.13680 -0.00012 0.00065 -0.00235 -0.00169 3.13510 D19 3.08182 -0.00026 0.00017 -0.00010 0.00007 3.08189 D20 -0.05067 -0.00012 0.00151 -0.00074 0.00078 -0.04989 D21 0.79818 0.00034 -0.00929 0.03306 0.02377 0.82195 D22 -2.43736 0.00084 0.00336 0.03408 0.03745 -2.39991 D23 -2.29383 0.00037 -0.01036 0.03133 0.02097 -2.27286 D24 0.75382 0.00086 0.00230 0.03235 0.03465 0.78847 D25 -0.00350 0.00006 0.00076 0.00025 0.00101 -0.00250 D26 -3.13966 0.00007 0.00160 -0.00155 0.00006 -3.13960 D27 3.12879 -0.00009 -0.00064 0.00091 0.00027 3.12906 D28 -0.00737 -0.00008 0.00020 -0.00089 -0.00068 -0.00805 D29 0.01035 0.00009 -0.00128 0.00180 0.00052 0.01088 D30 3.13835 0.00004 -0.00086 0.00197 0.00110 3.13945 D31 -3.13670 0.00008 -0.00213 0.00360 0.00147 -3.13522 D32 -0.00870 0.00003 -0.00171 0.00376 0.00205 -0.00665 D33 -3.12893 0.00026 0.02335 -0.00360 0.01975 -3.10919 D34 0.10627 -0.00007 0.01106 -0.00459 0.00649 0.11275 Item Value Threshold Converged? Maximum Force 0.004633 0.000450 NO RMS Force 0.000820 0.000300 NO Maximum Displacement 0.070673 0.001800 NO RMS Displacement 0.017699 0.001200 NO Predicted change in Energy=-1.420307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020186 -0.080689 0.051958 2 6 0 -0.041597 0.041350 1.432584 3 6 0 1.131549 0.093513 2.187356 4 6 0 2.346599 0.052759 1.506521 5 6 0 2.384600 -0.056374 0.121548 6 6 0 1.202158 -0.129665 -0.605881 7 1 0 1.226757 -0.212762 -1.685064 8 1 0 3.339649 -0.088238 -0.387730 9 1 0 3.261583 0.098818 2.082633 10 6 0 1.187288 0.132698 3.684058 11 8 0 0.385157 -0.788702 4.252060 12 1 0 0.454526 -0.679918 5.213983 13 8 0 1.930523 0.846296 4.305385 14 7 0 -1.362081 0.211267 2.069692 15 8 0 -1.431071 0.986470 3.013173 16 8 0 -2.303059 -0.405193 1.585798 17 1 0 -0.955444 -0.117755 -0.489008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386174 0.000000 3 C 2.432440 1.395949 0.000000 4 C 2.781229 2.389367 1.393392 0.000000 5 C 2.405916 2.759492 2.420778 1.389786 0.000000 6 C 1.388984 2.394057 2.803028 2.409412 1.390214 7 H 2.142325 3.375355 3.885679 3.392752 2.151489 8 H 3.388492 3.842285 3.397029 2.143412 1.082819 9 H 3.863401 3.367025 2.132613 1.082230 2.153842 10 C 3.833494 2.566639 1.498252 2.468209 3.763082 11 O 4.278602 2.969941 2.366095 3.477541 4.647064 12 H 5.218326 3.881410 3.196409 4.226349 5.481504 13 O 4.770347 3.576336 2.385600 2.938785 4.304125 14 N 2.440732 1.475960 2.499181 3.754543 4.231373 15 O 3.449379 2.306978 2.836612 4.172841 4.899833 16 O 2.769382 2.310214 3.522374 4.672828 4.923398 17 H 1.081076 2.133764 3.400456 3.861955 3.395944 6 7 8 9 10 6 C 0.000000 7 H 1.082657 0.000000 8 H 2.148994 2.482518 0.000000 9 H 3.394340 4.293383 2.478664 0.000000 10 C 4.297980 5.380369 4.610957 2.620765 0.000000 11 O 4.970051 6.024071 5.545026 3.710516 1.347226 12 H 5.893433 6.957832 6.328760 4.276839 1.880945 13 O 5.059995 6.123918 4.988419 2.696493 1.203190 14 N 3.721592 4.580401 5.313652 4.625049 3.018548 15 O 4.612721 5.529524 5.956585 4.865678 2.834575 16 O 4.143177 4.816136 5.986270 5.609466 4.107864 17 H 2.160797 2.490296 4.296388 4.944042 4.697713 11 12 13 14 15 11 O 0.000000 12 H 0.970537 0.000000 13 O 2.250381 2.309425 0.000000 14 N 2.969092 3.739095 4.030239 0.000000 15 O 2.825732 3.343036 3.604133 1.223052 0.000000 16 O 3.805594 4.565466 5.185132 1.224588 2.175888 17 H 4.972435 5.901538 5.678416 2.611620 3.702810 16 17 16 O 0.000000 17 H 2.490684 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.767156 -1.003966 -0.005933 2 6 0 -0.437657 -0.612619 0.021645 3 6 0 -0.063365 0.732065 0.001568 4 6 0 -1.075298 1.689824 -0.013628 5 6 0 -2.413086 1.313512 -0.028323 6 6 0 -2.759833 -0.032762 -0.031031 7 1 0 -3.800645 -0.330702 -0.040460 8 1 0 -3.183817 2.073964 -0.041871 9 1 0 -0.795024 2.735089 -0.023065 10 6 0 1.348872 1.228257 -0.062793 11 8 0 2.072764 0.595939 -1.006811 12 1 0 2.975481 0.949953 -0.965369 13 8 0 1.763421 2.147521 0.593536 14 7 0 0.571675 -1.679177 0.170511 15 8 0 1.538021 -1.438101 0.880380 16 8 0 0.352644 -2.743115 -0.394889 17 1 0 -2.007377 -2.057888 0.010422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1927394 1.0618211 0.6137815 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 378 symmetry adapted cartesian basis functions of A symmetry. There are 354 symmetry adapted basis functions of A symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 685.1443026404 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.44D-06 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262243/Gau-5362.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999968 -0.000852 0.000040 -0.007970 Ang= -0.92 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -625.513502325 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000207928 -0.000062035 -0.000168055 2 6 -0.000514841 0.000169558 -0.000006539 3 6 -0.000081403 -0.000126110 -0.000117942 4 6 -0.000032666 -0.000006944 0.000257702 5 6 -0.000107233 -0.000068677 -0.000077967 6 6 0.000047073 0.000083361 0.000050937 7 1 0.000018982 -0.000042390 0.000013754 8 1 0.000009090 0.000035203 0.000007367 9 1 0.000041216 0.000006765 -0.000019832 10 6 0.000630506 0.000187553 0.000203708 11 8 -0.000135976 0.000052858 -0.000016779 12 1 0.000094981 -0.000037993 -0.000005697 13 8 -0.000351274 -0.000157963 -0.000188465 14 7 -0.000238774 -0.000731611 -0.000440974 15 8 -0.000318758 -0.000136751 -0.000217254 16 8 0.000767068 0.000793555 0.000631185 17 1 -0.000035920 0.000041624 0.000094851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793555 RMS 0.000272460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001238206 RMS 0.000181701 Search for a local minimum. Step number 16 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 12 13 14 15 16 DE= -1.43D-04 DEPred=-1.42D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 3.2610D-01 3.1442D-01 Trust test= 1.01D+00 RLast= 1.05D-01 DXMaxT set to 3.14D-01 ITU= 1 -1 1 0 1 1 0 -1 -1 0 -1 0 1 1 0 0 Eigenvalues --- 0.00124 0.00828 0.01310 0.01373 0.01702 Eigenvalues --- 0.01746 0.01760 0.01764 0.01765 0.01769 Eigenvalues --- 0.01795 0.03147 0.06757 0.12024 0.15680 Eigenvalues --- 0.15922 0.15993 0.16002 0.16787 0.21798 Eigenvalues --- 0.22385 0.23513 0.24515 0.24690 0.25194 Eigenvalues --- 0.25634 0.27574 0.29669 0.33600 0.34324 Eigenvalues --- 0.34808 0.34813 0.34843 0.35298 0.37670 Eigenvalues --- 0.38441 0.40624 0.41405 0.41773 0.42780 Eigenvalues --- 0.46714 0.51718 0.65544 0.77540 0.89153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 RFO step: Lambda=-7.32138237D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26384 -0.11075 -0.15309 Iteration 1 RMS(Cart)= 0.00471444 RMS(Int)= 0.00001486 Iteration 2 RMS(Cart)= 0.00002061 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61949 0.00006 -0.00013 0.00023 0.00010 2.61959 R2 2.62480 -0.00002 0.00002 -0.00006 -0.00005 2.62475 R3 2.04294 -0.00002 0.00004 -0.00010 -0.00006 2.04288 R4 2.63796 0.00017 0.00008 0.00004 0.00012 2.63808 R5 2.78916 -0.00021 -0.00062 0.00003 -0.00059 2.78857 R6 2.63313 -0.00011 -0.00015 -0.00035 -0.00049 2.63264 R7 2.83129 0.00000 0.00023 -0.00052 -0.00029 2.83100 R8 2.62632 0.00002 0.00001 0.00008 0.00009 2.62641 R9 2.04512 0.00002 0.00005 0.00008 0.00013 2.04525 R10 2.62712 -0.00010 0.00008 -0.00023 -0.00015 2.62697 R11 2.04623 0.00000 0.00000 0.00002 0.00002 2.04625 R12 2.04592 -0.00001 -0.00003 -0.00001 -0.00004 2.04589 R13 2.54589 0.00000 0.00017 0.00008 0.00026 2.54614 R14 2.27370 -0.00041 0.00003 -0.00070 -0.00067 2.27303 R15 1.83405 -0.00000 0.00019 -0.00009 0.00010 1.83415 R16 2.31123 -0.00024 0.00004 -0.00008 -0.00003 2.31120 R17 2.31414 -0.00124 -0.00115 -0.00073 -0.00187 2.31226 A1 2.08107 0.00006 -0.00012 0.00028 0.00016 2.08122 A2 2.08065 -0.00013 -0.00025 -0.00069 -0.00094 2.07971 A3 2.12131 0.00008 0.00038 0.00039 0.00077 2.12208 A4 2.12802 -0.00015 0.00008 -0.00068 -0.00060 2.12742 A5 2.04191 0.00007 0.00010 0.00099 0.00110 2.04301 A6 2.11084 0.00008 -0.00022 -0.00016 -0.00038 2.11046 A7 2.05731 0.00007 0.00008 0.00062 0.00070 2.05801 A8 2.18019 0.00028 0.00015 0.00029 0.00044 2.18063 A9 2.04478 -0.00035 -0.00020 -0.00084 -0.00105 2.04374 A10 2.10955 -0.00002 -0.00014 -0.00026 -0.00039 2.10916 A11 2.06678 0.00005 0.00012 0.00050 0.00062 2.06740 A12 2.10682 -0.00003 0.00002 -0.00024 -0.00022 2.10659 A13 2.09708 0.00003 0.00006 0.00005 0.00012 2.09719 A14 2.08877 -0.00003 -0.00014 -0.00007 -0.00021 2.08857 A15 2.09733 -0.00000 0.00008 0.00002 0.00010 2.09742 A16 2.09304 0.00001 0.00003 -0.00000 0.00002 2.09307 A17 2.08839 0.00001 -0.00004 0.00016 0.00012 2.08851 A18 2.10168 -0.00002 0.00002 -0.00014 -0.00013 2.10155 A19 1.96182 -0.00002 -0.00038 -0.00033 -0.00071 1.96111 A20 2.15839 0.00003 0.00019 0.00008 0.00026 2.15864 A21 2.16000 -0.00001 0.00022 0.00030 0.00052 2.16051 A22 1.87408 -0.00006 0.00014 -0.00040 -0.00026 1.87381 A23 2.04476 0.00028 -0.00050 0.00130 0.00080 2.04556 A24 2.04760 0.00018 -0.00032 0.00149 0.00117 2.04877 A25 2.19020 -0.00046 0.00092 -0.00291 -0.00199 2.18821 D1 -0.01978 -0.00001 0.00023 -0.00038 -0.00015 -0.01993 D2 3.04791 0.00001 -0.00024 0.00190 0.00166 3.04957 D3 3.14071 0.00001 -0.00007 0.00060 0.00053 3.14124 D4 -0.07480 0.00002 -0.00054 0.00288 0.00234 -0.07245 D5 0.00004 0.00001 -0.00062 0.00103 0.00040 0.00044 D6 -3.12864 -0.00001 -0.00066 -0.00006 -0.00072 -3.12936 D7 3.12228 -0.00001 -0.00033 0.00001 -0.00032 3.12197 D8 -0.00639 -0.00002 -0.00037 -0.00107 -0.00144 -0.00783 D9 0.02768 0.00001 0.00030 -0.00016 0.00014 0.02782 D10 -3.06682 -0.00001 -0.00014 -0.00202 -0.00216 -3.06897 D11 -3.03712 -0.00001 0.00078 -0.00258 -0.00180 -3.03892 D12 0.15157 -0.00002 0.00034 -0.00444 -0.00410 0.14747 D13 -2.46431 0.00009 -0.00845 0.00123 -0.00722 -2.47153 D14 0.64143 -0.00008 -0.00581 -0.00208 -0.00789 0.63354 D15 0.60415 0.00010 -0.00891 0.00347 -0.00543 0.59871 D16 -2.57329 -0.00007 -0.00627 0.00016 -0.00611 -2.57941 D17 -0.01630 -0.00001 -0.00044 0.00007 -0.00037 -0.01668 D18 3.13510 -0.00002 -0.00062 -0.00047 -0.00110 3.13401 D19 3.08189 0.00002 -0.00003 0.00181 0.00178 3.08367 D20 -0.04989 0.00001 -0.00021 0.00126 0.00106 -0.04884 D21 0.82195 0.00001 0.00879 0.00155 0.01034 0.83229 D22 -2.39991 0.00008 0.00897 0.00225 0.01122 -2.38869 D23 -2.27286 -0.00001 0.00834 -0.00033 0.00802 -2.26484 D24 0.78847 0.00005 0.00852 0.00038 0.00889 0.79737 D25 -0.00250 0.00001 0.00006 0.00055 0.00061 -0.00188 D26 -3.13960 -0.00001 -0.00042 -0.00041 -0.00083 -3.14043 D27 3.12906 0.00002 0.00024 0.00112 0.00136 3.13042 D28 -0.00805 -0.00000 -0.00024 0.00015 -0.00008 -0.00813 D29 0.01088 -0.00001 0.00048 -0.00111 -0.00063 0.01025 D30 3.13945 0.00001 0.00052 -0.00002 0.00050 3.13996 D31 -3.13522 0.00001 0.00097 -0.00015 0.00082 -3.13440 D32 -0.00665 0.00003 0.00101 0.00095 0.00195 -0.00470 D33 -3.10919 -0.00005 -0.00113 -0.00364 -0.00476 -3.11395 D34 0.11275 -0.00012 -0.00129 -0.00433 -0.00563 0.10713 Item Value Threshold Converged? Maximum Force 0.001238 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.018187 0.001800 NO RMS Displacement 0.004717 0.001200 NO Predicted change in Energy=-3.645865D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020162 -0.079927 0.051099 2 6 0 -0.042744 0.042320 1.431739 3 6 0 1.130250 0.093190 2.186948 4 6 0 2.345735 0.051155 1.507505 5 6 0 2.384523 -0.058473 0.122544 6 6 0 1.202624 -0.130200 -0.605770 7 1 0 1.228106 -0.214137 -1.684846 8 1 0 3.339975 -0.090583 -0.385981 9 1 0 3.260582 0.097250 2.083965 10 6 0 1.186088 0.135150 3.683418 11 8 0 0.391136 -0.792120 4.252279 12 1 0 0.462998 -0.684448 5.214197 13 8 0 1.922842 0.855920 4.303503 14 7 0 -1.362857 0.211473 2.069098 15 8 0 -1.431342 0.980602 3.017552 16 8 0 -2.305380 -0.397873 1.581723 17 1 0 -0.955423 -0.115425 -0.489905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386226 0.000000 3 C 2.432133 1.396010 0.000000 4 C 2.781325 2.389697 1.393131 0.000000 5 C 2.405841 2.759670 2.420324 1.389835 0.000000 6 C 1.388960 2.394191 2.802573 2.409465 1.390133 7 H 2.142356 3.375491 3.885205 3.392725 2.151323 8 H 3.388462 3.842468 3.396560 2.143337 1.082829 9 H 3.863575 3.367548 2.132823 1.082301 2.153811 10 C 3.833411 2.566847 1.498099 2.467070 3.762122 11 O 4.280923 2.973212 2.365514 3.473522 4.643979 12 H 5.220773 3.884707 3.195963 4.222011 5.478050 13 O 4.768019 3.573863 2.385322 2.940083 4.304612 14 N 2.441325 1.475648 2.498692 3.754297 4.231407 15 O 3.451955 2.307245 2.835341 4.172580 4.901181 16 O 2.768777 2.309932 3.522925 4.673330 4.923372 17 H 1.081046 2.133210 3.399867 3.861999 3.396112 6 7 8 9 10 6 C 0.000000 7 H 1.082636 0.000000 8 H 2.148987 2.482400 0.000000 9 H 3.394348 4.293234 2.478349 0.000000 10 C 4.297420 5.379780 4.609793 2.619773 0.000000 11 O 4.969637 6.023624 5.540872 3.704900 1.347361 12 H 5.892898 6.957254 6.323896 4.270349 1.880926 13 O 5.058864 6.122745 4.989528 2.700273 1.202838 14 N 3.722009 4.581084 5.313688 4.624873 3.018108 15 O 4.615206 5.532867 5.957931 4.864776 2.830037 16 O 4.142810 4.815575 5.986345 5.610466 4.109938 17 H 2.161206 2.491070 4.296728 4.944161 4.697391 11 12 13 14 15 11 O 0.000000 12 H 0.970589 0.000000 13 O 2.250507 2.309381 0.000000 14 N 2.974891 3.745406 4.025381 0.000000 15 O 2.826398 3.344572 3.594408 1.223035 0.000000 16 O 3.815561 4.576123 5.182465 1.223596 2.173877 17 H 4.975887 5.905292 5.674916 2.611773 3.705405 16 17 16 O 0.000000 17 H 2.488736 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.769368 -1.001081 -0.004979 2 6 0 -0.438940 -0.612685 0.022111 3 6 0 -0.062424 0.731425 0.000964 4 6 0 -1.071925 1.691362 -0.014616 5 6 0 -2.410492 1.317637 -0.029095 6 6 0 -2.760006 -0.027840 -0.030457 7 1 0 -3.801443 -0.323497 -0.040183 8 1 0 -3.179598 2.079754 -0.042175 9 1 0 -0.789841 2.736216 -0.023840 10 6 0 1.350372 1.225820 -0.061343 11 8 0 2.071125 0.599743 -1.012092 12 1 0 2.973546 0.954837 -0.972253 13 8 0 1.767778 2.137980 0.602402 14 7 0 0.569098 -1.680287 0.169157 15 8 0 1.540453 -1.439081 0.872081 16 8 0 0.345808 -2.745955 -0.389126 17 1 0 -2.010970 -2.054634 0.012714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1931228 1.0616353 0.6138809 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 378 symmetry adapted cartesian basis functions of A symmetry. There are 354 symmetry adapted basis functions of A symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 685.1985930261 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.44D-06 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262243/Gau-5362.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000371 -0.000271 0.000765 Ang= -0.10 deg. 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) = -625.513505720 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000053905 0.000014262 -0.000056351 2 6 -0.000140171 0.000005667 0.000052304 3 6 -0.000099688 0.000029139 -0.000065680 4 6 0.000052044 0.000006189 0.000011089 5 6 -0.000017019 0.000015782 -0.000049587 6 6 -0.000003818 -0.000019424 0.000017240 7 1 0.000001883 0.000005989 -0.000001939 8 1 -0.000002593 -0.000013334 -0.000010383 9 1 -0.000018374 -0.000008498 -0.000030104 10 6 0.000017653 -0.000020469 0.000109943 11 8 0.000071563 -0.000002896 0.000097601 12 1 -0.000008593 0.000012288 -0.000032453 13 8 -0.000003636 -0.000019192 0.000060165 14 7 -0.000029167 -0.000020338 -0.000006913 15 8 0.000120519 0.000121820 0.000064233 16 8 0.000018669 -0.000101871 -0.000158320 17 1 -0.000013177 -0.000005114 -0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158320 RMS 0.000055228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237061 RMS 0.000064168 Search for a local minimum. Step number 17 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 12 13 14 15 16 17 DE= -3.40D-06 DEPred=-3.65D-06 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 5.2880D-01 7.8168D-02 Trust test= 9.31D-01 RLast= 2.61D-02 DXMaxT set to 3.14D-01 ITU= 1 1 -1 1 0 1 1 0 -1 -1 0 -1 0 1 1 0 0 Eigenvalues --- 0.00118 0.00836 0.01309 0.01373 0.01718 Eigenvalues --- 0.01750 0.01762 0.01765 0.01769 0.01774 Eigenvalues --- 0.01804 0.03146 0.06768 0.12135 0.15481 Eigenvalues --- 0.15907 0.15993 0.16007 0.16816 0.21828 Eigenvalues --- 0.22503 0.23500 0.23671 0.24666 0.25187 Eigenvalues --- 0.26004 0.28134 0.32614 0.33934 0.34382 Eigenvalues --- 0.34812 0.34837 0.34964 0.35312 0.37581 Eigenvalues --- 0.38686 0.40595 0.41431 0.41775 0.42996 Eigenvalues --- 0.46356 0.51355 0.63961 0.77847 0.91085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 RFO step: Lambda=-8.76106398D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93182 0.14546 -0.02582 -0.05146 Iteration 1 RMS(Cart)= 0.00129515 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61959 0.00006 -0.00003 0.00017 0.00014 2.61973 R2 2.62475 -0.00005 0.00000 -0.00010 -0.00009 2.62466 R3 2.04288 0.00001 0.00001 0.00001 0.00002 2.04290 R4 2.63808 0.00009 0.00006 0.00007 0.00013 2.63821 R5 2.78857 -0.00014 -0.00015 -0.00029 -0.00043 2.78814 R6 2.63264 0.00009 -0.00000 0.00016 0.00015 2.63279 R7 2.83100 0.00024 0.00017 0.00044 0.00061 2.83160 R8 2.62641 0.00004 0.00000 0.00010 0.00011 2.62651 R9 2.04525 -0.00003 0.00000 -0.00007 -0.00007 2.04518 R10 2.62697 -0.00005 0.00002 -0.00013 -0.00011 2.62686 R11 2.04625 0.00000 0.00000 0.00001 0.00001 2.04626 R12 2.04589 0.00000 -0.00001 0.00001 0.00000 2.04589 R13 2.54614 -0.00002 0.00003 -0.00008 -0.00005 2.54609 R14 2.27303 0.00002 0.00005 -0.00005 -0.00000 2.27303 R15 1.83415 -0.00003 0.00005 -0.00012 -0.00007 1.83407 R16 2.31120 0.00012 0.00000 0.00013 0.00013 2.31133 R17 2.31226 0.00010 -0.00018 0.00024 0.00006 2.31232 A1 2.08122 0.00004 -0.00003 0.00019 0.00015 2.08138 A2 2.07971 -0.00003 -0.00002 -0.00017 -0.00019 2.07952 A3 2.12208 -0.00002 0.00006 -0.00002 0.00004 2.12212 A4 2.12742 0.00000 0.00005 -0.00007 -0.00002 2.12740 A5 2.04301 -0.00010 -0.00005 -0.00004 -0.00009 2.04292 A6 2.11046 0.00010 -0.00002 0.00013 0.00011 2.11057 A7 2.05801 -0.00009 -0.00004 -0.00016 -0.00020 2.05780 A8 2.18063 0.00018 0.00005 0.00039 0.00043 2.18106 A9 2.04374 -0.00008 -0.00001 -0.00023 -0.00023 2.04350 A10 2.10916 0.00004 -0.00000 0.00013 0.00013 2.10929 A11 2.06740 -0.00001 0.00001 0.00004 0.00005 2.06745 A12 2.10659 -0.00004 -0.00001 -0.00018 -0.00019 2.10640 A13 2.09719 0.00001 0.00002 -0.00000 0.00002 2.09721 A14 2.08857 0.00001 -0.00003 0.00005 0.00003 2.08859 A15 2.09742 -0.00002 0.00001 -0.00005 -0.00004 2.09738 A16 2.09307 -0.00001 0.00000 -0.00008 -0.00008 2.09299 A17 2.08851 0.00001 -0.00001 0.00006 0.00005 2.08856 A18 2.10155 0.00000 0.00001 0.00002 0.00003 2.10158 A19 1.96111 0.00010 -0.00003 0.00011 0.00008 1.96119 A20 2.15864 0.00002 0.00005 0.00008 0.00013 2.15877 A21 2.16051 -0.00012 -0.00003 -0.00020 -0.00024 2.16028 A22 1.87381 -0.00002 0.00007 -0.00028 -0.00021 1.87360 A23 2.04556 -0.00009 -0.00016 -0.00010 -0.00027 2.04529 A24 2.04877 -0.00014 -0.00016 -0.00020 -0.00035 2.04841 A25 2.18821 0.00023 0.00035 0.00028 0.00063 2.18884 D1 -0.01993 0.00000 0.00010 0.00013 0.00023 -0.01970 D2 3.04957 -0.00000 -0.00015 0.00031 0.00017 3.04973 D3 3.14124 -0.00000 -0.00005 0.00008 0.00003 3.14127 D4 -0.07245 -0.00001 -0.00030 0.00027 -0.00003 -0.07248 D5 0.00044 -0.00001 -0.00023 0.00003 -0.00020 0.00024 D6 -3.12936 -0.00000 -0.00016 0.00001 -0.00015 -3.12951 D7 3.12197 -0.00000 -0.00008 0.00007 -0.00000 3.12196 D8 -0.00783 0.00000 -0.00001 0.00006 0.00005 -0.00778 D9 0.02782 0.00000 0.00007 -0.00018 -0.00012 0.02770 D10 -3.06897 0.00001 0.00010 -0.00010 0.00001 -3.06896 D11 -3.03892 0.00002 0.00032 -0.00037 -0.00005 -3.03897 D12 0.14747 0.00002 0.00036 -0.00028 0.00008 0.14755 D13 -2.47153 0.00003 -0.00271 0.00019 -0.00252 -2.47405 D14 0.63354 -0.00001 -0.00199 -0.00035 -0.00234 0.63120 D15 0.59871 0.00003 -0.00295 0.00037 -0.00259 0.59613 D16 -2.57941 -0.00002 -0.00222 -0.00018 -0.00241 -2.58181 D17 -0.01668 -0.00001 -0.00010 0.00008 -0.00002 -0.01670 D18 3.13401 0.00000 -0.00012 0.00033 0.00022 3.13422 D19 3.08367 -0.00001 -0.00013 0.00001 -0.00012 3.08355 D20 -0.04884 0.00000 -0.00015 0.00027 0.00012 -0.04872 D21 0.83229 0.00003 0.00198 0.00016 0.00214 0.83442 D22 -2.38869 0.00000 0.00182 -0.00002 0.00180 -2.38689 D23 -2.26484 0.00004 0.00202 0.00024 0.00226 -2.26258 D24 0.79737 0.00001 0.00186 0.00006 0.00192 0.79929 D25 -0.00188 0.00000 -0.00003 0.00008 0.00005 -0.00184 D26 -3.14043 0.00001 -0.00009 0.00037 0.00028 -3.14015 D27 3.13042 -0.00001 -0.00001 -0.00018 -0.00020 3.13022 D28 -0.00813 0.00000 -0.00007 0.00011 0.00004 -0.00809 D29 0.01025 0.00000 0.00020 -0.00013 0.00007 0.01032 D30 3.13996 -0.00000 0.00013 -0.00011 0.00002 3.13997 D31 -3.13440 -0.00000 0.00025 -0.00042 -0.00017 -3.13458 D32 -0.00470 -0.00001 0.00018 -0.00040 -0.00022 -0.00492 D33 -3.11395 0.00000 -0.00028 0.00037 0.00009 -3.11386 D34 0.10713 0.00002 -0.00012 0.00053 0.00041 0.10754 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.005215 0.001800 NO RMS Displacement 0.001295 0.001200 NO Predicted change in Energy=-4.343711D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020222 -0.079841 0.050914 2 6 0 -0.043127 0.042538 1.431614 3 6 0 1.129764 0.093473 2.187104 4 6 0 2.345325 0.051206 1.507645 5 6 0 2.384309 -0.058717 0.122656 6 6 0 1.202573 -0.130466 -0.605806 7 1 0 1.228194 -0.214645 -1.684861 8 1 0 3.339827 -0.091259 -0.385729 9 1 0 3.260167 0.097124 2.084054 10 6 0 1.185946 0.135583 3.683879 11 8 0 0.393170 -0.793310 4.253063 12 1 0 0.465190 -0.685209 5.214882 13 8 0 1.921523 0.857624 4.303878 14 7 0 -1.363235 0.211799 2.068425 15 8 0 -1.431110 0.979064 3.018519 16 8 0 -2.305877 -0.395750 1.578964 17 1 0 -0.955468 -0.115338 -0.490135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386303 0.000000 3 C 2.432245 1.396078 0.000000 4 C 2.781196 2.389678 1.393212 0.000000 5 C 2.405694 2.759723 2.420535 1.389891 0.000000 6 C 1.388910 2.394323 2.802820 2.409473 1.390074 7 H 2.142342 3.375621 3.885452 3.392749 2.151286 8 H 3.388321 3.842528 3.396760 2.143407 1.082834 9 H 3.863409 3.367553 2.132897 1.082263 2.153717 10 C 3.834017 2.567484 1.498420 2.467240 3.762464 11 O 4.282288 2.974823 2.365828 3.472958 4.643762 12 H 5.221941 3.886016 3.196161 4.221472 5.477799 13 O 4.768325 3.574090 2.385695 2.940891 4.305400 14 N 2.441124 1.475419 2.498625 3.754155 4.231227 15 O 3.452327 2.306912 2.834360 4.171945 4.901065 16 O 2.767481 2.309512 3.523181 4.673172 4.922628 17 H 1.081054 2.133169 3.399912 3.861877 3.396001 6 7 8 9 10 6 C 0.000000 7 H 1.082636 0.000000 8 H 2.148913 2.482329 0.000000 9 H 3.394236 4.293114 2.478238 0.000000 10 C 4.297959 5.380317 4.610029 2.619793 0.000000 11 O 4.970222 6.024206 5.540222 3.703667 1.347333 12 H 5.893376 6.957734 6.323224 4.269196 1.880734 13 O 5.059467 6.123353 4.990429 2.701471 1.202837 14 N 3.721831 4.580886 5.313521 4.624850 3.018911 15 O 4.615525 5.533409 5.957880 4.864065 2.828983 16 O 4.141596 4.814043 5.985541 5.610606 4.111668 17 H 2.161191 2.491106 4.296630 4.944003 4.697979 11 12 13 14 15 11 O 0.000000 12 H 0.970551 0.000000 13 O 2.250340 2.308933 0.000000 14 N 2.977893 3.748060 4.025416 0.000000 15 O 2.827262 3.345112 3.592638 1.223103 0.000000 16 O 3.820173 4.580667 5.183341 1.223627 2.174316 17 H 4.977590 5.906797 5.675059 2.611422 3.706023 16 17 16 O 0.000000 17 H 2.486646 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.772507 -0.995739 -0.005079 2 6 0 -0.440751 -0.611654 0.022113 3 6 0 -0.059877 0.731303 0.001233 4 6 0 -1.066528 1.694346 -0.014321 5 6 0 -2.406320 1.324836 -0.029062 6 6 0 -2.760085 -0.019467 -0.030661 7 1 0 -3.802447 -0.311845 -0.040606 8 1 0 -3.173034 2.089362 -0.042382 9 1 0 -0.781349 2.738320 -0.023546 10 6 0 1.354600 1.221864 -0.060968 11 8 0 2.072959 0.595906 -1.013567 12 1 0 2.976337 0.948404 -0.973299 13 8 0 1.775149 2.131532 0.604207 14 7 0 0.563552 -1.682472 0.169028 15 8 0 1.536958 -1.443338 0.869939 16 8 0 0.335156 -2.748014 -0.387497 17 1 0 -2.017336 -2.048559 0.012441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1929598 1.0614664 0.6137867 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 378 symmetry adapted cartesian basis functions of A symmetry. There are 354 symmetry adapted basis functions of A symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 685.1659617809 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.44D-06 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262243/Gau-5362.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000100 -0.000065 0.001555 Ang= -0.18 deg. 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) = -625.513506144 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000027201 0.000002743 -0.000018485 2 6 -0.000017567 0.000018129 0.000009619 3 6 -0.000028579 0.000021630 -0.000032253 4 6 0.000005138 -0.000009610 0.000006063 5 6 0.000010504 0.000005270 0.000008740 6 6 -0.000020979 -0.000009694 -0.000000943 7 1 -0.000000111 0.000006277 -0.000001344 8 1 0.000000319 -0.000002807 -0.000000013 9 1 0.000001216 0.000001962 -0.000010145 10 6 0.000009054 -0.000022012 0.000017925 11 8 0.000022147 -0.000003844 0.000020145 12 1 -0.000007478 0.000001918 0.000010883 13 8 -0.000005730 -0.000002275 -0.000002621 14 7 0.000091718 -0.000037161 -0.000009564 15 8 -0.000028580 0.000037677 0.000013828 16 8 -0.000057527 -0.000007336 -0.000012215 17 1 -0.000000745 -0.000000865 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091718 RMS 0.000021261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052998 RMS 0.000016379 Search for a local minimum. Step number 18 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 12 13 14 15 16 17 18 DE= -4.24D-07 DEPred=-4.34D-07 R= 9.77D-01 Trust test= 9.77D-01 RLast= 6.58D-03 DXMaxT set to 3.14D-01 ITU= 0 1 1 -1 1 0 1 1 0 -1 -1 0 -1 0 1 1 0 0 Eigenvalues --- 0.00119 0.00835 0.01309 0.01373 0.01721 Eigenvalues --- 0.01754 0.01763 0.01766 0.01769 0.01776 Eigenvalues --- 0.01811 0.03147 0.06772 0.12247 0.15374 Eigenvalues --- 0.15927 0.15994 0.16004 0.16804 0.21805 Eigenvalues --- 0.22405 0.23180 0.23577 0.24655 0.25211 Eigenvalues --- 0.26119 0.28051 0.32682 0.34140 0.34568 Eigenvalues --- 0.34751 0.34812 0.34855 0.36230 0.37175 Eigenvalues --- 0.39291 0.40949 0.41414 0.42087 0.42976 Eigenvalues --- 0.46035 0.48828 0.64598 0.77400 0.90428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 RFO step: Lambda=-6.32991005D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30996 -0.27583 -0.04427 -0.00102 0.01116 Iteration 1 RMS(Cart)= 0.00026476 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61973 0.00002 0.00004 -0.00000 0.00004 2.61977 R2 2.62466 -0.00002 -0.00003 -0.00002 -0.00005 2.62461 R3 2.04290 0.00000 0.00001 -0.00000 0.00000 2.04290 R4 2.63821 0.00001 0.00001 -0.00002 -0.00002 2.63819 R5 2.78814 -0.00001 -0.00013 0.00000 -0.00012 2.78801 R6 2.63279 0.00001 0.00003 -0.00001 0.00002 2.63281 R7 2.83160 0.00005 0.00011 0.00003 0.00014 2.83174 R8 2.62651 -0.00001 0.00003 -0.00004 -0.00001 2.62650 R9 2.04518 -0.00000 -0.00002 0.00000 -0.00002 2.04516 R10 2.62686 0.00000 -0.00003 0.00005 0.00002 2.62687 R11 2.04626 0.00000 0.00000 -0.00000 0.00000 2.04626 R12 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R13 2.54609 0.00001 -0.00001 0.00004 0.00003 2.54612 R14 2.27303 -0.00001 -0.00002 0.00001 -0.00001 2.27302 R15 1.83407 0.00001 -0.00003 0.00006 0.00003 1.83410 R16 2.31133 0.00004 0.00005 0.00000 0.00005 2.31138 R17 2.31232 0.00005 -0.00002 0.00008 0.00006 2.31238 A1 2.08138 0.00001 0.00005 -0.00001 0.00004 2.08142 A2 2.07952 -0.00001 -0.00007 0.00002 -0.00005 2.07947 A3 2.12212 -0.00001 0.00003 -0.00001 0.00001 2.12213 A4 2.12740 -0.00001 -0.00002 -0.00000 -0.00002 2.12737 A5 2.04292 -0.00001 0.00001 0.00003 0.00004 2.04296 A6 2.11057 0.00002 0.00002 -0.00002 -0.00001 2.11056 A7 2.05780 -0.00001 -0.00003 0.00002 -0.00001 2.05780 A8 2.18106 0.00005 0.00012 -0.00000 0.00011 2.18117 A9 2.04350 -0.00004 -0.00009 -0.00002 -0.00010 2.04340 A10 2.10929 0.00001 0.00002 -0.00001 0.00002 2.10931 A11 2.06745 0.00000 0.00002 0.00004 0.00006 2.06752 A12 2.10640 -0.00001 -0.00004 -0.00004 -0.00008 2.10632 A13 2.09721 -0.00000 0.00000 -0.00001 -0.00000 2.09720 A14 2.08859 0.00000 0.00001 -0.00001 -0.00000 2.08859 A15 2.09738 0.00000 -0.00001 0.00002 0.00001 2.09739 A16 2.09299 -0.00000 -0.00002 0.00000 -0.00002 2.09297 A17 2.08856 0.00000 0.00002 -0.00001 0.00000 2.08856 A18 2.10158 0.00000 0.00000 0.00001 0.00001 2.10159 A19 1.96119 0.00005 -0.00001 0.00012 0.00010 1.96129 A20 2.15877 -0.00002 0.00003 -0.00008 -0.00005 2.15872 A21 2.16028 -0.00003 -0.00001 -0.00003 -0.00005 2.16023 A22 1.87360 0.00001 -0.00009 0.00011 0.00003 1.87363 A23 2.04529 0.00002 -0.00007 0.00009 0.00003 2.04532 A24 2.04841 0.00002 -0.00007 0.00013 0.00006 2.04847 A25 2.18884 -0.00004 0.00014 -0.00023 -0.00009 2.18874 D1 -0.01970 -0.00000 0.00004 0.00004 0.00008 -0.01963 D2 3.04973 -0.00000 0.00009 0.00004 0.00012 3.04986 D3 3.14127 -0.00000 0.00003 -0.00000 0.00003 3.14129 D4 -0.07248 -0.00000 0.00007 0.00000 0.00007 -0.07241 D5 0.00024 -0.00000 -0.00001 -0.00001 -0.00002 0.00022 D6 -3.12951 0.00000 -0.00003 0.00016 0.00012 -3.12938 D7 3.12196 -0.00000 0.00000 0.00003 0.00003 3.12200 D8 -0.00778 0.00000 -0.00002 0.00020 0.00018 -0.00761 D9 0.02770 0.00000 -0.00003 -0.00008 -0.00011 0.02759 D10 -3.06896 0.00001 -0.00006 -0.00005 -0.00011 -3.06908 D11 -3.03897 0.00000 -0.00008 -0.00009 -0.00017 -3.03914 D12 0.14755 0.00001 -0.00011 -0.00005 -0.00017 0.14738 D13 -2.47405 0.00003 -0.00012 0.00010 -0.00002 -2.47407 D14 0.63120 -0.00001 -0.00012 -0.00010 -0.00022 0.63098 D15 0.59613 0.00002 -0.00008 0.00010 0.00002 0.59615 D16 -2.58181 -0.00001 -0.00007 -0.00009 -0.00017 -2.58198 D17 -0.01670 -0.00000 -0.00001 0.00010 0.00009 -0.01660 D18 3.13422 -0.00000 0.00006 -0.00011 -0.00005 3.13417 D19 3.08355 -0.00000 0.00003 0.00007 0.00010 3.08365 D20 -0.04872 -0.00000 0.00009 -0.00014 -0.00005 -0.04876 D21 0.83442 0.00001 0.00059 0.00002 0.00061 0.83503 D22 -2.38689 0.00001 0.00063 0.00002 0.00064 -2.38625 D23 -2.26258 0.00001 0.00056 0.00005 0.00061 -2.26197 D24 0.79929 0.00001 0.00059 0.00005 0.00064 0.79993 D25 -0.00184 -0.00000 0.00004 -0.00008 -0.00004 -0.00188 D26 -3.14015 0.00000 0.00009 -0.00012 -0.00003 -3.14018 D27 3.13022 0.00000 -0.00003 0.00014 0.00011 3.13033 D28 -0.00809 0.00000 0.00002 0.00010 0.00012 -0.00797 D29 0.01032 0.00000 -0.00003 0.00003 -0.00000 0.01032 D30 3.13997 -0.00000 -0.00001 -0.00014 -0.00014 3.13983 D31 -3.13458 0.00000 -0.00008 0.00007 -0.00001 -3.13459 D32 -0.00492 -0.00000 -0.00006 -0.00010 -0.00015 -0.00507 D33 -3.11386 0.00000 0.00013 0.00018 0.00031 -3.11355 D34 0.10754 0.00001 0.00009 0.00019 0.00027 0.10781 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001033 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-3.149060D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3863 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3889 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3961 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4754 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3932 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4984 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3899 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0823 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3901 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0828 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0826 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3473 -DE/DX = 0.0 ! ! R14 R(10,13) 1.2028 -DE/DX = 0.0 ! ! R15 R(11,12) 0.9706 -DE/DX = 0.0 ! ! R16 R(14,15) 1.2231 -DE/DX = 0.0 ! ! R17 R(14,16) 1.2236 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 119.2541 -DE/DX = 0.0 ! ! A2 A(2,1,17) 119.1479 -DE/DX = 0.0 ! ! A3 A(6,1,17) 121.5884 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.891 -DE/DX = 0.0 ! ! A5 A(1,2,14) 117.0508 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.9267 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9035 -DE/DX = 0.0 ! ! A8 A(2,3,10) 124.9655 -DE/DX = 0.0 ! ! A9 A(4,3,10) 117.084 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.8534 -DE/DX = 0.0 ! ! A11 A(3,4,9) 118.4563 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.6881 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1612 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.6675 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.171 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9195 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.6655 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.4114 -DE/DX = 0.0 ! ! A19 A(3,10,11) 112.3679 -DE/DX = 0.0 ! ! A20 A(3,10,13) 123.6887 -DE/DX = 0.0 ! ! A21 A(11,10,13) 123.7748 -DE/DX = 0.0 ! ! A22 A(10,11,12) 107.3495 -DE/DX = 0.0 ! ! A23 A(2,14,15) 117.1867 -DE/DX = 0.0 ! ! A24 A(2,14,16) 117.3654 -DE/DX = 0.0 ! ! A25 A(15,14,16) 125.4112 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.129 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 174.7368 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 179.9814 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) -4.1528 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0137 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.3074 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) 178.8753 -DE/DX = 0.0 ! ! D8 D(17,1,6,7) -0.4459 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.5873 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -175.8387 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -174.1202 -DE/DX = 0.0 ! ! D12 D(14,2,3,10) 8.4538 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) -141.7526 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) 36.1651 -DE/DX = 0.0 ! ! D15 D(3,2,14,15) 34.1555 -DE/DX = 0.0 ! ! D16 D(3,2,14,16) -147.9268 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.9566 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 179.5778 -DE/DX = 0.0 ! ! D19 D(10,3,4,5) 176.6743 -DE/DX = 0.0 ! ! D20 D(10,3,4,9) -2.7913 -DE/DX = 0.0 ! ! D21 D(2,3,10,11) 47.809 -DE/DX = 0.0 ! ! D22 D(2,3,10,13) -136.7589 -DE/DX = 0.0 ! ! D23 D(4,3,10,11) -129.6361 -DE/DX = 0.0 ! ! D24 D(4,3,10,13) 45.796 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.1053 -DE/DX = 0.0 ! ! D26 D(3,4,5,8) -179.9171 -DE/DX = 0.0 ! ! D27 D(9,4,5,6) 179.3483 -DE/DX = 0.0 ! ! D28 D(9,4,5,8) -0.4635 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.5911 -DE/DX = 0.0 ! ! D30 D(4,5,6,7) 179.9071 -DE/DX = 0.0 ! ! D31 D(8,5,6,1) -179.598 -DE/DX = 0.0 ! ! D32 D(8,5,6,7) -0.282 -DE/DX = 0.0 ! ! D33 D(3,10,11,12) -178.4111 -DE/DX = 0.0 ! ! D34 D(13,10,11,12) 6.1614 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020222 -0.079841 0.050914 2 6 0 -0.043127 0.042538 1.431614 3 6 0 1.129764 0.093473 2.187104 4 6 0 2.345325 0.051206 1.507645 5 6 0 2.384309 -0.058717 0.122656 6 6 0 1.202573 -0.130466 -0.605806 7 1 0 1.228194 -0.214645 -1.684861 8 1 0 3.339827 -0.091259 -0.385729 9 1 0 3.260167 0.097124 2.084054 10 6 0 1.185946 0.135583 3.683879 11 8 0 0.393170 -0.793310 4.253063 12 1 0 0.465190 -0.685209 5.214882 13 8 0 1.921523 0.857624 4.303878 14 7 0 -1.363235 0.211799 2.068425 15 8 0 -1.431110 0.979064 3.018519 16 8 0 -2.305877 -0.395750 1.578964 17 1 0 -0.955468 -0.115338 -0.490135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386303 0.000000 3 C 2.432245 1.396078 0.000000 4 C 2.781196 2.389678 1.393212 0.000000 5 C 2.405694 2.759723 2.420535 1.389891 0.000000 6 C 1.388910 2.394323 2.802820 2.409473 1.390074 7 H 2.142342 3.375621 3.885452 3.392749 2.151286 8 H 3.388321 3.842528 3.396760 2.143407 1.082834 9 H 3.863409 3.367553 2.132897 1.082263 2.153717 10 C 3.834017 2.567484 1.498420 2.467240 3.762464 11 O 4.282288 2.974823 2.365828 3.472958 4.643762 12 H 5.221941 3.886016 3.196161 4.221472 5.477799 13 O 4.768325 3.574090 2.385695 2.940891 4.305400 14 N 2.441124 1.475419 2.498625 3.754155 4.231227 15 O 3.452327 2.306912 2.834360 4.171945 4.901065 16 O 2.767481 2.309512 3.523181 4.673172 4.922628 17 H 1.081054 2.133169 3.399912 3.861877 3.396001 6 7 8 9 10 6 C 0.000000 7 H 1.082636 0.000000 8 H 2.148913 2.482329 0.000000 9 H 3.394236 4.293114 2.478238 0.000000 10 C 4.297959 5.380317 4.610029 2.619793 0.000000 11 O 4.970222 6.024206 5.540222 3.703667 1.347333 12 H 5.893376 6.957734 6.323224 4.269196 1.880734 13 O 5.059467 6.123353 4.990429 2.701471 1.202837 14 N 3.721831 4.580886 5.313521 4.624850 3.018911 15 O 4.615525 5.533409 5.957880 4.864065 2.828983 16 O 4.141596 4.814043 5.985541 5.610606 4.111668 17 H 2.161191 2.491106 4.296630 4.944003 4.697979 11 12 13 14 15 11 O 0.000000 12 H 0.970551 0.000000 13 O 2.250340 2.308933 0.000000 14 N 2.977893 3.748060 4.025416 0.000000 15 O 2.827262 3.345112 3.592638 1.223103 0.000000 16 O 3.820173 4.580667 5.183341 1.223627 2.174316 17 H 4.977590 5.906797 5.675059 2.611422 3.706023 16 17 16 O 0.000000 17 H 2.486646 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.772507 -0.995739 -0.005079 2 6 0 -0.440751 -0.611654 0.022113 3 6 0 -0.059877 0.731303 0.001233 4 6 0 -1.066528 1.694346 -0.014321 5 6 0 -2.406320 1.324836 -0.029062 6 6 0 -2.760085 -0.019467 -0.030661 7 1 0 -3.802447 -0.311845 -0.040606 8 1 0 -3.173034 2.089362 -0.042382 9 1 0 -0.781349 2.738320 -0.023546 10 6 0 1.354600 1.221864 -0.060968 11 8 0 2.072959 0.595906 -1.013567 12 1 0 2.976337 0.948404 -0.973299 13 8 0 1.775149 2.131532 0.604207 14 7 0 0.563552 -1.682472 0.169028 15 8 0 1.536958 -1.443338 0.869939 16 8 0 0.335156 -2.748014 -0.387497 17 1 0 -2.017336 -2.048559 0.012441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1929598 1.0614664 0.6137867 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19260 -19.17575 -19.17503 -19.13704 -14.56889 Alpha occ. eigenvalues -- -10.33421 -10.26384 -10.23665 -10.22143 -10.21868 Alpha occ. eigenvalues -- -10.21776 -10.21698 -1.25135 -1.13536 -1.07885 Alpha occ. eigenvalues -- -1.04719 -0.91899 -0.83127 -0.81032 -0.73211 Alpha occ. eigenvalues -- -0.69251 -0.63945 -0.62239 -0.58339 -0.55873 Alpha occ. eigenvalues -- -0.54287 -0.53621 -0.51186 -0.50620 -0.50063 Alpha occ. eigenvalues -- -0.47663 -0.46441 -0.43659 -0.41650 -0.41028 Alpha occ. eigenvalues -- -0.39954 -0.35153 -0.33246 -0.33104 -0.32683 Alpha occ. eigenvalues -- -0.31680 -0.29669 -0.29345 Alpha virt. eigenvalues -- -0.10942 -0.06842 -0.04086 -0.01166 -0.00037 Alpha virt. eigenvalues -- 0.00179 0.01467 0.02809 0.03648 0.04032 Alpha virt. eigenvalues -- 0.04822 0.06533 0.06824 0.07388 0.08165 Alpha virt. eigenvalues -- 0.09672 0.09761 0.10638 0.10954 0.12291 Alpha virt. eigenvalues -- 0.12377 0.12637 0.13244 0.13797 0.15034 Alpha virt. eigenvalues -- 0.15343 0.16412 0.17205 0.17505 0.18110 Alpha virt. eigenvalues -- 0.18175 0.18732 0.18765 0.19785 0.20091 Alpha virt. eigenvalues -- 0.20643 0.20906 0.21342 0.21778 0.22757 Alpha virt. eigenvalues -- 0.23708 0.24437 0.24812 0.25473 0.26073 Alpha virt. eigenvalues -- 0.26637 0.27344 0.27852 0.28248 0.29135 Alpha virt. eigenvalues -- 0.29482 0.30230 0.30846 0.31809 0.32670 Alpha virt. eigenvalues -- 0.32920 0.33638 0.34667 0.35247 0.36268 Alpha virt. eigenvalues -- 0.36752 0.37436 0.39393 0.40656 0.42778 Alpha virt. eigenvalues -- 0.43231 0.44598 0.46379 0.47643 0.48497 Alpha virt. eigenvalues -- 0.49058 0.49676 0.50803 0.51062 0.53100 Alpha virt. eigenvalues -- 0.53249 0.54795 0.56094 0.56737 0.56890 Alpha virt. eigenvalues -- 0.58148 0.59507 0.61027 0.61913 0.62541 Alpha virt. eigenvalues -- 0.63845 0.64765 0.66062 0.67315 0.68050 Alpha virt. eigenvalues -- 0.68522 0.69505 0.72063 0.73060 0.74349 Alpha virt. eigenvalues -- 0.75316 0.76467 0.77338 0.77495 0.78089 Alpha virt. eigenvalues -- 0.79285 0.80548 0.81337 0.82674 0.84724 Alpha virt. eigenvalues -- 0.85329 0.89452 0.89924 0.91537 0.95139 Alpha virt. eigenvalues -- 0.96576 0.98225 0.98480 1.00968 1.03005 Alpha virt. eigenvalues -- 1.03370 1.05000 1.06914 1.08284 1.09927 Alpha virt. eigenvalues -- 1.10459 1.12127 1.13043 1.13768 1.14387 Alpha virt. eigenvalues -- 1.15386 1.16196 1.18524 1.19627 1.20558 Alpha virt. eigenvalues -- 1.20868 1.22263 1.23065 1.24413 1.25685 Alpha virt. eigenvalues -- 1.27257 1.29519 1.30301 1.30422 1.32857 Alpha virt. eigenvalues -- 1.34242 1.34890 1.36075 1.37863 1.41989 Alpha virt. eigenvalues -- 1.44325 1.46637 1.47129 1.49554 1.51838 Alpha virt. eigenvalues -- 1.52389 1.53557 1.55924 1.57283 1.59316 Alpha virt. eigenvalues -- 1.60416 1.61663 1.62651 1.64349 1.65715 Alpha virt. eigenvalues -- 1.68112 1.69863 1.72700 1.74263 1.77138 Alpha virt. eigenvalues -- 1.79162 1.80316 1.81963 1.85578 1.88976 Alpha virt. eigenvalues -- 1.92479 1.93367 1.95256 1.96623 2.00577 Alpha virt. eigenvalues -- 2.06477 2.08435 2.09917 2.13910 2.16528 Alpha virt. eigenvalues -- 2.21504 2.26757 2.28825 2.32941 2.34720 Alpha virt. eigenvalues -- 2.36062 2.41603 2.49776 2.53238 2.56602 Alpha virt. eigenvalues -- 2.58130 2.59779 2.61417 2.62014 2.64143 Alpha virt. eigenvalues -- 2.65708 2.67944 2.69873 2.72948 2.73421 Alpha virt. eigenvalues -- 2.76293 2.81086 2.82065 2.86339 2.89484 Alpha virt. eigenvalues -- 2.92032 2.97190 2.98197 3.03925 3.07910 Alpha virt. eigenvalues -- 3.08524 3.10820 3.11427 3.15739 3.18150 Alpha virt. eigenvalues -- 3.20141 3.21270 3.25951 3.26642 3.30607 Alpha virt. eigenvalues -- 3.32461 3.35449 3.39238 3.40620 3.42509 Alpha virt. eigenvalues -- 3.43267 3.43676 3.45683 3.48903 3.50166 Alpha virt. eigenvalues -- 3.53408 3.56111 3.56854 3.58991 3.59737 Alpha virt. eigenvalues -- 3.60776 3.63222 3.65911 3.68779 3.71119 Alpha virt. eigenvalues -- 3.73994 3.75687 3.77344 3.80234 3.83508 Alpha virt. eigenvalues -- 3.86385 3.87563 3.90136 3.91787 3.94143 Alpha virt. eigenvalues -- 3.98416 4.02502 4.11908 4.14314 4.30812 Alpha virt. eigenvalues -- 4.39427 4.51942 4.58024 4.63851 4.75527 Alpha virt. eigenvalues -- 4.79930 4.83846 4.88095 4.96842 4.99087 Alpha virt. eigenvalues -- 5.03685 5.06167 5.07220 5.07628 5.15268 Alpha virt. eigenvalues -- 5.23039 5.28500 5.38990 5.40593 5.50299 Alpha virt. eigenvalues -- 5.76987 5.95235 6.11177 6.30911 6.74100 Alpha virt. eigenvalues -- 6.74854 6.78877 6.79455 6.80649 6.84033 Alpha virt. eigenvalues -- 6.85262 6.93568 6.95773 6.97572 6.99545 Alpha virt. eigenvalues -- 7.03573 7.08842 7.12948 7.15073 7.20641 Alpha virt. eigenvalues -- 7.25744 7.26104 7.28493 7.34939 23.61426 Alpha virt. eigenvalues -- 23.94282 23.97869 24.05000 24.08167 24.10320 Alpha virt. eigenvalues -- 24.22639 35.56474 49.92047 49.93444 50.00102 Alpha virt. eigenvalues -- 50.03047 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 18.295728 -3.356057 -5.408377 -4.578515 1.934264 -1.507999 2 C -3.356057 19.145653 -6.584763 -0.816550 -0.599254 0.088440 3 C -5.408377 -6.584763 17.251286 0.248694 -0.379405 -0.851799 4 C -4.578515 -0.816550 0.248694 12.120943 -1.768077 1.478789 5 C 1.934264 -0.599254 -0.379405 -1.768077 6.672098 -0.144772 6 C -1.507999 0.088440 -0.851799 1.478789 -0.144772 6.769391 7 H -0.025736 0.007319 0.008965 -0.001514 -0.055632 0.407313 8 H 0.012132 -0.017571 0.021912 -0.038690 0.420121 -0.059075 9 H -0.001429 -0.000927 -0.065085 0.414177 -0.050395 0.025852 10 C 0.362368 -0.801140 0.236997 -0.496340 -0.091839 -0.035576 11 O 0.098692 0.177866 -0.194911 -0.063045 0.007546 -0.001917 12 H -0.001333 0.017179 -0.051853 0.004261 -0.001070 0.000429 13 O -0.011192 -0.043826 0.075589 -0.083797 0.036672 -0.002860 14 N -0.355477 -0.111335 0.236919 0.254287 -0.030733 0.016325 15 O 0.333123 -0.128748 -0.169063 -0.083138 0.011428 -0.023525 16 O -0.289058 -0.047677 0.247126 -0.020904 -0.004535 0.086080 17 H 0.476609 -0.151135 0.042953 -0.007910 0.024136 -0.040784 7 8 9 10 11 12 1 C -0.025736 0.012132 -0.001429 0.362368 0.098692 -0.001333 2 C 0.007319 -0.017571 -0.000927 -0.801140 0.177866 0.017179 3 C 0.008965 0.021912 -0.065085 0.236997 -0.194911 -0.051853 4 C -0.001514 -0.038690 0.414177 -0.496340 -0.063045 0.004261 5 C -0.055632 0.420121 -0.050395 -0.091839 0.007546 -0.001070 6 C 0.407313 -0.059075 0.025852 -0.035576 -0.001917 0.000429 7 H 0.566780 -0.005282 -0.000320 0.000752 -0.000004 0.000000 8 H -0.005282 0.566820 -0.005293 0.001967 0.000034 -0.000002 9 H -0.000320 -0.005293 0.538606 0.017094 0.000975 -0.000141 10 C 0.000752 0.001967 0.017094 5.673752 0.268297 0.024579 11 O -0.000004 0.000034 0.000975 0.268297 8.011367 0.235458 12 H 0.000000 -0.000002 -0.000141 0.024579 0.235458 0.444267 13 O 0.000003 0.000016 0.004297 0.381969 -0.093816 0.025094 14 N -0.000611 0.000373 -0.000002 -0.176131 -0.059016 0.001652 15 O 0.000097 -0.000021 0.000102 0.111426 0.019033 -0.004634 16 O 0.000076 -0.000004 0.000078 0.049434 -0.006869 0.000702 17 H -0.005052 -0.000282 0.000068 0.002551 -0.000061 -0.000001 13 14 15 16 17 1 C -0.011192 -0.355477 0.333123 -0.289058 0.476609 2 C -0.043826 -0.111335 -0.128748 -0.047677 -0.151135 3 C 0.075589 0.236919 -0.169063 0.247126 0.042953 4 C -0.083797 0.254287 -0.083138 -0.020904 -0.007910 5 C 0.036672 -0.030733 0.011428 -0.004535 0.024136 6 C -0.002860 0.016325 -0.023525 0.086080 -0.040784 7 H 0.000003 -0.000611 0.000097 0.000076 -0.005052 8 H 0.000016 0.000373 -0.000021 -0.000004 -0.000282 9 H 0.004297 -0.000002 0.000102 0.000078 0.000068 10 C 0.381969 -0.176131 0.111426 0.049434 0.002551 11 O -0.093816 -0.059016 0.019033 -0.006869 -0.000061 12 H 0.025094 0.001652 -0.004634 0.000702 -0.000001 13 O 8.150883 0.005302 -0.005082 0.000199 0.000029 14 N 0.005302 6.584686 0.295511 0.259961 -0.003071 15 O -0.005082 0.295511 7.865955 -0.054952 -0.001115 16 O 0.000199 0.259961 -0.054952 7.915206 0.009444 17 H 0.000029 -0.003071 -0.001115 0.009444 0.520525 Mulliken charges: 1 1 C 0.022257 2 C -0.777475 3 C 1.334816 4 C -0.562671 5 C 0.019447 6 C -0.204310 7 H 0.102846 8 H 0.102844 9 H 0.122346 10 C 0.469841 11 O -0.399629 12 H 0.305413 13 O -0.439481 14 N 0.081359 15 O -0.166395 16 O -0.144304 17 H 0.133097 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.155354 2 C -0.777475 3 C 1.334816 4 C -0.440326 5 C 0.122291 6 C -0.101464 10 C 0.469841 11 O -0.094216 13 O -0.439481 14 N 0.081359 15 O -0.166395 16 O -0.144304 Electronic spatial extent (au): = 1788.8755 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6079 Y= 1.8642 Z= -1.3133 Tot= 4.2682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.1155 YY= -74.5278 ZZ= -71.5750 XY= 0.8173 XZ= -5.1105 YZ= -4.2010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.2906 YY= -7.1217 ZZ= -4.1689 XY= 0.8173 XZ= -5.1105 YZ= -4.2010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.5730 YYY= 10.3608 ZZZ= 0.0573 XYY= -19.7578 XXY= 4.5358 XXZ= -15.0849 XZZ= 10.7595 YZZ= -4.4327 YYZ= -4.3334 XYZ= -5.1316 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -952.3075 YYYY= -1025.4980 ZZZZ= -154.6640 XXXY= 23.0049 XXXZ= -44.8427 YYYX= -13.7121 YYYZ= -27.1878 ZZZX= -4.2991 ZZZY= -1.1604 XXYY= -350.7339 XXZZ= -229.3928 YYZZ= -193.7189 XXYZ= -15.0192 YYXZ= -19.0313 ZZXY= 5.6373 N-N= 6.851659617809D+02 E-N=-2.834874461617D+03 KE= 6.232995449270D+02 B after Tr= -0.034348 0.014391 0.054765 Rot= 0.999744 -0.019242 -0.007475 0.009281 Ang= -2.59 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 H,5,B7,6,A6,1,D5,0 H,4,B8,5,A7,6,D6,0 C,3,B9,4,A8,5,D7,0 O,10,B10,3,A9,4,D8,0 H,11,B11,10,A10,3,D9,0 O,10,B12,3,A11,4,D10,0 N,2,B13,1,A12,6,D11,0 O,14,B14,2,A13,1,D12,0 O,14,B15,2,A14,1,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.3863027 B2=1.3960782 B3=1.39321216 B4=1.38989093 B5=1.38891023 B6=1.08263642 B7=1.08283372 B8=1.08226267 B9=1.49842021 B10=1.34733335 B11=0.97055058 B12=1.2028369 B13=1.47541878 B14=1.22310289 B15=1.22362717 B16=1.08105378 A1=121.89097451 A2=117.9034715 A3=120.85344392 A4=119.25412614 A5=119.665537 A6=120.17098465 A7=120.68807835 A8=117.08402799 A9=112.36786206 A10=107.34951863 A11=123.6886882 A12=117.05077278 A13=117.18668846 A14=117.36543314 A15=119.14785835 D1=1.58729756 D2=-0.9566478 D3=-1.12895398 D4=-179.30744515 D5=-179.59803591 D6=179.34831428 D7=176.67427566 D8=-129.63607459 D9=-178.41113629 D10=45.79601804 D11=174.73679381 D12=-141.75260374 D13=36.16506788 D14=179.98141055 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C7H5N1O4\ESSELMAN\23-Ma y-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C7H5O4N o-nitrobenzoic acid 1\\0,1\C,-0.0202224393,-0.0798412798,0.0509138462\C,-0.0431274603,0.0 425378882,1.431614344\C,1.1297641278,0.0934726511,2.1871044632\C,2.345 3249691,0.0512060924,1.5076447405\C,2.3843088772,-0.0587171628,0.12265 59618\C,1.2025727338,-0.1304660921,-0.6058058245\H,1.2281942783,-0.214 6447746,-1.6848605466\H,3.3398267913,-0.0912591111,-0.385729126\H,3.26 01674055,0.0971244551,2.084053725\C,1.1859459576,0.1355831674,3.683878 804\O,0.3931703453,-0.7933102369,4.2530633405\H,0.4651903899,-0.685209 4755,5.2148823295\O,1.921523461,0.8576241843,4.3038780926\N,-1.3632346 618,0.2117990334,2.0684253081\O,-1.4311099384,0.9790638131,3.018519185 4\O,-2.3058772441,-0.3957499156,1.5789636666\H,-0.9554675212,-0.115337 8751,-0.4901350433\\Version=ES64L-G16RevC.01\State=1-A\HF=-625.5135061 \RMSD=4.049e-09\RMSF=2.126e-05\Dipole=1.1251975,-0.5756573,-1.1055957\ Quadrupole=-4.3996787,-3.7449351,8.1446138,-2.1161682,-3.1121408,-3.81 99947\PG=C01 [X(C7H5N1O4)]\\@ The archive entry for this job was punched. YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 3 hours 32 minutes 18.2 seconds. Elapsed time: 0 days 0 hours 13 minutes 25.2 seconds. File lengths (MBytes): RWF= 80 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Fri May 23 20:55:22 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262243/Gau-5362.chk" ----------------------------- C7H5O4N o-nitrobenzoic acid 1 ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0202224393,-0.0798412798,0.0509138462 C,0,-0.0431274603,0.0425378882,1.431614344 C,0,1.1297641278,0.0934726511,2.1871044632 C,0,2.3453249691,0.0512060924,1.5076447405 C,0,2.3843088772,-0.0587171628,0.1226559618 C,0,1.2025727338,-0.1304660921,-0.6058058245 H,0,1.2281942783,-0.2146447746,-1.6848605466 H,0,3.3398267913,-0.0912591111,-0.385729126 H,0,3.2601674055,0.0971244551,2.084053725 C,0,1.1859459576,0.1355831674,3.683878804 O,0,0.3931703453,-0.7933102369,4.2530633405 H,0,0.4651903899,-0.6852094755,5.2148823295 O,0,1.921523461,0.8576241843,4.3038780926 N,0,-1.3632346618,0.2117990334,2.0684253081 O,0,-1.4311099384,0.9790638131,3.0185191854 O,0,-2.3058772441,-0.3957499156,1.5789636666 H,0,-0.9554675212,-0.1153378751,-0.4901350433 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3863 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3889 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0811 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3961 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.4754 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3932 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4984 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3899 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0823 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3901 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0828 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0826 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.3473 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.2028 calculate D2E/DX2 analytically ! ! R15 R(11,12) 0.9706 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.2231 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.2236 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.2541 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 119.1479 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 121.5884 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.891 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 117.0508 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 120.9267 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9035 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 124.9655 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 117.084 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.8534 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 118.4563 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 120.6881 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.1612 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 119.6675 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.171 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9195 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.6655 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.4114 calculate D2E/DX2 analytically ! ! A19 A(3,10,11) 112.3679 calculate D2E/DX2 analytically ! ! A20 A(3,10,13) 123.6887 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 123.7748 calculate D2E/DX2 analytically ! ! A22 A(10,11,12) 107.3495 calculate D2E/DX2 analytically ! ! A23 A(2,14,15) 117.1867 calculate D2E/DX2 analytically ! ! A24 A(2,14,16) 117.3654 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 125.4112 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.129 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 174.7368 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 179.9814 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) -4.1528 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0137 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.3074 calculate D2E/DX2 analytically ! ! D7 D(17,1,6,5) 178.8753 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,7) -0.4459 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.5873 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -175.8387 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) -174.1202 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,10) 8.4538 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,15) -141.7526 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,16) 36.1651 calculate D2E/DX2 analytically ! ! D15 D(3,2,14,15) 34.1555 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,16) -147.9268 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -0.9566 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) 179.5778 calculate D2E/DX2 analytically ! ! D19 D(10,3,4,5) 176.6743 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,9) -2.7913 calculate D2E/DX2 analytically ! ! D21 D(2,3,10,11) 47.809 calculate D2E/DX2 analytically ! ! D22 D(2,3,10,13) -136.7589 calculate D2E/DX2 analytically ! ! D23 D(4,3,10,11) -129.6361 calculate D2E/DX2 analytically ! ! D24 D(4,3,10,13) 45.796 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.1053 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,8) -179.9171 calculate D2E/DX2 analytically ! ! D27 D(9,4,5,6) 179.3483 calculate D2E/DX2 analytically ! ! D28 D(9,4,5,8) -0.4635 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.5911 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,7) 179.9071 calculate D2E/DX2 analytically ! ! D31 D(8,5,6,1) -179.598 calculate D2E/DX2 analytically ! ! D32 D(8,5,6,7) -0.282 calculate D2E/DX2 analytically ! ! D33 D(3,10,11,12) -178.4111 calculate D2E/DX2 analytically ! ! D34 D(13,10,11,12) 6.1614 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020222 -0.079841 0.050914 2 6 0 -0.043127 0.042538 1.431614 3 6 0 1.129764 0.093473 2.187104 4 6 0 2.345325 0.051206 1.507645 5 6 0 2.384309 -0.058717 0.122656 6 6 0 1.202573 -0.130466 -0.605806 7 1 0 1.228194 -0.214645 -1.684861 8 1 0 3.339827 -0.091259 -0.385729 9 1 0 3.260167 0.097124 2.084054 10 6 0 1.185946 0.135583 3.683879 11 8 0 0.393170 -0.793310 4.253063 12 1 0 0.465190 -0.685209 5.214882 13 8 0 1.921523 0.857624 4.303878 14 7 0 -1.363235 0.211799 2.068425 15 8 0 -1.431110 0.979064 3.018519 16 8 0 -2.305877 -0.395750 1.578964 17 1 0 -0.955468 -0.115338 -0.490135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386303 0.000000 3 C 2.432245 1.396078 0.000000 4 C 2.781196 2.389678 1.393212 0.000000 5 C 2.405694 2.759723 2.420535 1.389891 0.000000 6 C 1.388910 2.394323 2.802820 2.409473 1.390074 7 H 2.142342 3.375621 3.885452 3.392749 2.151286 8 H 3.388321 3.842528 3.396760 2.143407 1.082834 9 H 3.863409 3.367553 2.132897 1.082263 2.153717 10 C 3.834017 2.567484 1.498420 2.467240 3.762464 11 O 4.282288 2.974823 2.365828 3.472958 4.643762 12 H 5.221941 3.886016 3.196161 4.221472 5.477799 13 O 4.768325 3.574090 2.385695 2.940891 4.305400 14 N 2.441124 1.475419 2.498625 3.754155 4.231227 15 O 3.452327 2.306912 2.834360 4.171945 4.901065 16 O 2.767481 2.309512 3.523181 4.673172 4.922628 17 H 1.081054 2.133169 3.399912 3.861877 3.396001 6 7 8 9 10 6 C 0.000000 7 H 1.082636 0.000000 8 H 2.148913 2.482329 0.000000 9 H 3.394236 4.293114 2.478238 0.000000 10 C 4.297959 5.380317 4.610029 2.619793 0.000000 11 O 4.970222 6.024206 5.540222 3.703667 1.347333 12 H 5.893376 6.957734 6.323224 4.269196 1.880734 13 O 5.059467 6.123353 4.990429 2.701471 1.202837 14 N 3.721831 4.580886 5.313521 4.624850 3.018911 15 O 4.615525 5.533409 5.957880 4.864065 2.828983 16 O 4.141596 4.814043 5.985541 5.610606 4.111668 17 H 2.161191 2.491106 4.296630 4.944003 4.697979 11 12 13 14 15 11 O 0.000000 12 H 0.970551 0.000000 13 O 2.250340 2.308933 0.000000 14 N 2.977893 3.748060 4.025416 0.000000 15 O 2.827262 3.345112 3.592638 1.223103 0.000000 16 O 3.820173 4.580667 5.183341 1.223627 2.174316 17 H 4.977590 5.906797 5.675059 2.611422 3.706023 16 17 16 O 0.000000 17 H 2.486646 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.772507 -0.995739 -0.005079 2 6 0 -0.440751 -0.611654 0.022113 3 6 0 -0.059877 0.731303 0.001233 4 6 0 -1.066528 1.694346 -0.014321 5 6 0 -2.406320 1.324836 -0.029062 6 6 0 -2.760085 -0.019467 -0.030661 7 1 0 -3.802447 -0.311845 -0.040606 8 1 0 -3.173034 2.089362 -0.042382 9 1 0 -0.781349 2.738320 -0.023546 10 6 0 1.354600 1.221864 -0.060968 11 8 0 2.072959 0.595906 -1.013567 12 1 0 2.976337 0.948404 -0.973299 13 8 0 1.775149 2.131532 0.604207 14 7 0 0.563552 -1.682472 0.169028 15 8 0 1.536958 -1.443338 0.869939 16 8 0 0.335156 -2.748014 -0.387497 17 1 0 -2.017336 -2.048559 0.012441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1929598 1.0614664 0.6137867 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 378 symmetry adapted cartesian basis functions of A symmetry. There are 354 symmetry adapted basis functions of A symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 685.1659617809 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.44D-06 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262243/Gau-5362.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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) = -625.513506144 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 354 NBasis= 354 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 354 NOA= 43 NOB= 43 NVA= 311 NVB= 311 **** Warning!!: The largest alpha MO coefficient is 0.16804295D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2001379926. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 2.48D-14 1.85D-09 XBig12= 1.60D+02 5.97D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.48D-14 1.85D-09 XBig12= 6.63D+01 2.07D+00. 51 vectors produced by pass 2 Test12= 2.48D-14 1.85D-09 XBig12= 9.63D-01 1.14D-01. 51 vectors produced by pass 3 Test12= 2.48D-14 1.85D-09 XBig12= 4.42D-03 6.19D-03. 51 vectors produced by pass 4 Test12= 2.48D-14 1.85D-09 XBig12= 1.55D-05 4.33D-04. 50 vectors produced by pass 5 Test12= 2.48D-14 1.85D-09 XBig12= 3.43D-08 1.75D-05. 25 vectors produced by pass 6 Test12= 2.48D-14 1.85D-09 XBig12= 6.21D-11 9.08D-07. 3 vectors produced by pass 7 Test12= 2.48D-14 1.85D-09 XBig12= 1.22D-13 4.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 333 with 54 vectors. Isotropic polarizability for W= 0.000000 104.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19260 -19.17575 -19.17503 -19.13704 -14.56889 Alpha occ. eigenvalues -- -10.33421 -10.26384 -10.23665 -10.22143 -10.21868 Alpha occ. eigenvalues -- -10.21776 -10.21698 -1.25135 -1.13536 -1.07885 Alpha occ. eigenvalues -- -1.04719 -0.91899 -0.83127 -0.81032 -0.73211 Alpha occ. eigenvalues -- -0.69251 -0.63945 -0.62239 -0.58339 -0.55873 Alpha occ. eigenvalues -- -0.54287 -0.53621 -0.51186 -0.50620 -0.50063 Alpha occ. eigenvalues -- -0.47663 -0.46441 -0.43659 -0.41650 -0.41028 Alpha occ. eigenvalues -- -0.39954 -0.35153 -0.33246 -0.33104 -0.32683 Alpha occ. eigenvalues -- -0.31680 -0.29669 -0.29345 Alpha virt. eigenvalues -- -0.10942 -0.06842 -0.04086 -0.01166 -0.00037 Alpha virt. eigenvalues -- 0.00179 0.01467 0.02809 0.03648 0.04032 Alpha virt. eigenvalues -- 0.04822 0.06533 0.06824 0.07388 0.08165 Alpha virt. eigenvalues -- 0.09672 0.09761 0.10638 0.10954 0.12291 Alpha virt. eigenvalues -- 0.12377 0.12637 0.13244 0.13797 0.15034 Alpha virt. eigenvalues -- 0.15343 0.16412 0.17205 0.17505 0.18110 Alpha virt. eigenvalues -- 0.18175 0.18732 0.18765 0.19785 0.20091 Alpha virt. eigenvalues -- 0.20643 0.20906 0.21342 0.21778 0.22757 Alpha virt. eigenvalues -- 0.23708 0.24437 0.24812 0.25473 0.26073 Alpha virt. eigenvalues -- 0.26637 0.27344 0.27852 0.28248 0.29135 Alpha virt. eigenvalues -- 0.29482 0.30230 0.30846 0.31809 0.32670 Alpha virt. eigenvalues -- 0.32920 0.33638 0.34667 0.35247 0.36268 Alpha virt. eigenvalues -- 0.36752 0.37436 0.39393 0.40656 0.42778 Alpha virt. eigenvalues -- 0.43231 0.44598 0.46379 0.47643 0.48497 Alpha virt. eigenvalues -- 0.49058 0.49676 0.50803 0.51062 0.53100 Alpha virt. eigenvalues -- 0.53249 0.54795 0.56094 0.56737 0.56890 Alpha virt. eigenvalues -- 0.58148 0.59507 0.61027 0.61913 0.62541 Alpha virt. eigenvalues -- 0.63845 0.64765 0.66062 0.67315 0.68050 Alpha virt. eigenvalues -- 0.68522 0.69505 0.72063 0.73060 0.74349 Alpha virt. eigenvalues -- 0.75316 0.76467 0.77338 0.77495 0.78089 Alpha virt. eigenvalues -- 0.79285 0.80548 0.81337 0.82674 0.84724 Alpha virt. eigenvalues -- 0.85329 0.89452 0.89924 0.91537 0.95139 Alpha virt. eigenvalues -- 0.96576 0.98225 0.98480 1.00968 1.03005 Alpha virt. eigenvalues -- 1.03370 1.05000 1.06914 1.08284 1.09927 Alpha virt. eigenvalues -- 1.10459 1.12127 1.13043 1.13768 1.14387 Alpha virt. eigenvalues -- 1.15386 1.16196 1.18524 1.19627 1.20558 Alpha virt. eigenvalues -- 1.20868 1.22263 1.23065 1.24413 1.25685 Alpha virt. eigenvalues -- 1.27257 1.29519 1.30301 1.30422 1.32857 Alpha virt. eigenvalues -- 1.34242 1.34890 1.36075 1.37863 1.41989 Alpha virt. eigenvalues -- 1.44325 1.46637 1.47129 1.49554 1.51838 Alpha virt. eigenvalues -- 1.52389 1.53557 1.55924 1.57283 1.59316 Alpha virt. eigenvalues -- 1.60416 1.61663 1.62651 1.64349 1.65715 Alpha virt. eigenvalues -- 1.68112 1.69863 1.72700 1.74263 1.77138 Alpha virt. eigenvalues -- 1.79162 1.80316 1.81963 1.85578 1.88976 Alpha virt. eigenvalues -- 1.92479 1.93367 1.95256 1.96623 2.00577 Alpha virt. eigenvalues -- 2.06477 2.08435 2.09917 2.13910 2.16528 Alpha virt. eigenvalues -- 2.21504 2.26757 2.28825 2.32941 2.34720 Alpha virt. eigenvalues -- 2.36062 2.41603 2.49776 2.53238 2.56602 Alpha virt. eigenvalues -- 2.58130 2.59779 2.61417 2.62014 2.64143 Alpha virt. eigenvalues -- 2.65708 2.67944 2.69873 2.72948 2.73421 Alpha virt. eigenvalues -- 2.76293 2.81086 2.82065 2.86339 2.89484 Alpha virt. eigenvalues -- 2.92032 2.97190 2.98197 3.03925 3.07910 Alpha virt. eigenvalues -- 3.08524 3.10820 3.11427 3.15739 3.18150 Alpha virt. eigenvalues -- 3.20141 3.21270 3.25951 3.26642 3.30607 Alpha virt. eigenvalues -- 3.32461 3.35449 3.39238 3.40620 3.42509 Alpha virt. eigenvalues -- 3.43267 3.43676 3.45683 3.48903 3.50166 Alpha virt. eigenvalues -- 3.53408 3.56111 3.56854 3.58991 3.59737 Alpha virt. eigenvalues -- 3.60776 3.63222 3.65911 3.68779 3.71119 Alpha virt. eigenvalues -- 3.73994 3.75687 3.77344 3.80234 3.83508 Alpha virt. eigenvalues -- 3.86385 3.87563 3.90136 3.91787 3.94143 Alpha virt. eigenvalues -- 3.98416 4.02502 4.11908 4.14314 4.30812 Alpha virt. eigenvalues -- 4.39427 4.51942 4.58024 4.63851 4.75527 Alpha virt. eigenvalues -- 4.79930 4.83846 4.88095 4.96842 4.99087 Alpha virt. eigenvalues -- 5.03685 5.06167 5.07220 5.07628 5.15268 Alpha virt. eigenvalues -- 5.23039 5.28500 5.38990 5.40593 5.50299 Alpha virt. eigenvalues -- 5.76987 5.95235 6.11177 6.30911 6.74100 Alpha virt. eigenvalues -- 6.74854 6.78877 6.79455 6.80649 6.84033 Alpha virt. eigenvalues -- 6.85262 6.93568 6.95773 6.97572 6.99545 Alpha virt. eigenvalues -- 7.03573 7.08842 7.12948 7.15073 7.20641 Alpha virt. eigenvalues -- 7.25744 7.26104 7.28493 7.34939 23.61426 Alpha virt. eigenvalues -- 23.94282 23.97869 24.05000 24.08167 24.10320 Alpha virt. eigenvalues -- 24.22639 35.56474 49.92047 49.93444 50.00102 Alpha virt. eigenvalues -- 50.03047 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 18.295728 -3.356057 -5.408377 -4.578515 1.934264 -1.507999 2 C -3.356057 19.145653 -6.584762 -0.816550 -0.599254 0.088440 3 C -5.408377 -6.584762 17.251285 0.248694 -0.379405 -0.851799 4 C -4.578515 -0.816550 0.248694 12.120943 -1.768077 1.478789 5 C 1.934264 -0.599254 -0.379405 -1.768077 6.672098 -0.144772 6 C -1.507999 0.088440 -0.851799 1.478789 -0.144772 6.769391 7 H -0.025736 0.007319 0.008965 -0.001514 -0.055632 0.407313 8 H 0.012132 -0.017571 0.021912 -0.038690 0.420121 -0.059075 9 H -0.001429 -0.000927 -0.065085 0.414177 -0.050395 0.025852 10 C 0.362368 -0.801140 0.236997 -0.496340 -0.091839 -0.035576 11 O 0.098692 0.177866 -0.194911 -0.063045 0.007546 -0.001917 12 H -0.001333 0.017179 -0.051853 0.004261 -0.001070 0.000429 13 O -0.011192 -0.043826 0.075589 -0.083797 0.036672 -0.002860 14 N -0.355477 -0.111335 0.236919 0.254287 -0.030733 0.016325 15 O 0.333123 -0.128748 -0.169063 -0.083138 0.011428 -0.023525 16 O -0.289058 -0.047677 0.247126 -0.020904 -0.004535 0.086080 17 H 0.476609 -0.151135 0.042953 -0.007910 0.024136 -0.040784 7 8 9 10 11 12 1 C -0.025736 0.012132 -0.001429 0.362368 0.098692 -0.001333 2 C 0.007319 -0.017571 -0.000927 -0.801140 0.177866 0.017179 3 C 0.008965 0.021912 -0.065085 0.236997 -0.194911 -0.051853 4 C -0.001514 -0.038690 0.414177 -0.496340 -0.063045 0.004261 5 C -0.055632 0.420121 -0.050395 -0.091839 0.007546 -0.001070 6 C 0.407313 -0.059075 0.025852 -0.035576 -0.001917 0.000429 7 H 0.566780 -0.005282 -0.000320 0.000752 -0.000004 0.000000 8 H -0.005282 0.566820 -0.005293 0.001967 0.000034 -0.000002 9 H -0.000320 -0.005293 0.538606 0.017094 0.000975 -0.000141 10 C 0.000752 0.001967 0.017094 5.673751 0.268297 0.024579 11 O -0.000004 0.000034 0.000975 0.268297 8.011367 0.235458 12 H 0.000000 -0.000002 -0.000141 0.024579 0.235458 0.444267 13 O 0.000003 0.000016 0.004297 0.381969 -0.093816 0.025094 14 N -0.000611 0.000373 -0.000002 -0.176131 -0.059016 0.001652 15 O 0.000097 -0.000021 0.000102 0.111426 0.019033 -0.004634 16 O 0.000076 -0.000004 0.000078 0.049434 -0.006869 0.000702 17 H -0.005052 -0.000282 0.000068 0.002551 -0.000061 -0.000001 13 14 15 16 17 1 C -0.011192 -0.355477 0.333123 -0.289058 0.476609 2 C -0.043826 -0.111335 -0.128748 -0.047677 -0.151135 3 C 0.075589 0.236919 -0.169063 0.247126 0.042953 4 C -0.083797 0.254287 -0.083138 -0.020904 -0.007910 5 C 0.036672 -0.030733 0.011428 -0.004535 0.024136 6 C -0.002860 0.016325 -0.023525 0.086080 -0.040784 7 H 0.000003 -0.000611 0.000097 0.000076 -0.005052 8 H 0.000016 0.000373 -0.000021 -0.000004 -0.000282 9 H 0.004297 -0.000002 0.000102 0.000078 0.000068 10 C 0.381969 -0.176131 0.111426 0.049434 0.002551 11 O -0.093816 -0.059016 0.019033 -0.006869 -0.000061 12 H 0.025094 0.001652 -0.004634 0.000702 -0.000001 13 O 8.150883 0.005302 -0.005082 0.000199 0.000029 14 N 0.005302 6.584686 0.295511 0.259961 -0.003071 15 O -0.005082 0.295511 7.865955 -0.054952 -0.001115 16 O 0.000199 0.259961 -0.054952 7.915207 0.009444 17 H 0.000029 -0.003071 -0.001115 0.009444 0.520525 Mulliken charges: 1 1 C 0.022257 2 C -0.777475 3 C 1.334816 4 C -0.562671 5 C 0.019447 6 C -0.204310 7 H 0.102846 8 H 0.102844 9 H 0.122346 10 C 0.469841 11 O -0.399629 12 H 0.305413 13 O -0.439481 14 N 0.081359 15 O -0.166395 16 O -0.144305 17 H 0.133097 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.155354 2 C -0.777475 3 C 1.334816 4 C -0.440326 5 C 0.122291 6 C -0.101464 10 C 0.469841 11 O -0.094216 13 O -0.439481 14 N 0.081359 15 O -0.166395 16 O -0.144305 APT charges: 1 1 C -0.061524 2 C -0.001813 3 C -0.093492 4 C -0.067590 5 C 0.018315 6 C -0.025768 7 H 0.049147 8 H 0.049291 9 H 0.069591 10 C 1.266526 11 O -0.698627 12 H 0.298585 13 O -0.763091 14 N 1.137852 15 O -0.630298 16 O -0.635411 17 H 0.088307 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026783 2 C -0.001813 3 C -0.093492 4 C 0.002001 5 C 0.067606 6 C 0.023378 10 C 1.266526 11 O -0.400042 13 O -0.763091 14 N 1.137852 15 O -0.630298 16 O -0.635411 Electronic spatial extent (au): = 1788.8755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6079 Y= 1.8642 Z= -1.3133 Tot= 4.2682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.1155 YY= -74.5278 ZZ= -71.5750 XY= 0.8173 XZ= -5.1105 YZ= -4.2010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.2906 YY= -7.1217 ZZ= -4.1689 XY= 0.8173 XZ= -5.1105 YZ= -4.2010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.5730 YYY= 10.3608 ZZZ= 0.0573 XYY= -19.7578 XXY= 4.5358 XXZ= -15.0849 XZZ= 10.7595 YZZ= -4.4327 YYZ= -4.3334 XYZ= -5.1316 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -952.3075 YYYY= -1025.4980 ZZZZ= -154.6640 XXXY= 23.0049 XXXZ= -44.8428 YYYX= -13.7121 YYYZ= -27.1878 ZZZX= -4.2991 ZZZY= -1.1604 XXYY= -350.7339 XXZZ= -229.3928 YYZZ= -193.7189 XXYZ= -15.0192 YYXZ= -19.0313 ZZXY= 5.6373 N-N= 6.851659617809D+02 E-N=-2.834874462754D+03 KE= 6.232995458841D+02 Exact polarizability: 129.899 -1.282 118.581 3.641 6.172 65.521 Approx polarizability: 204.484 6.400 201.228 15.946 22.151 112.792 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0006 -0.0004 0.0004 2.3929 3.2191 4.9470 Low frequencies --- 30.2334 95.0970 112.7193 Diagonal vibrational polarizability: 18.7984032 31.3961525 44.5866552 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 -- 30.2308 95.0970 112.7183 Red. masses -- 13.2798 12.5430 4.7065 Frc consts -- 0.0072 0.0668 0.0352 IR Inten -- 1.6490 1.1241 1.5459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.03 0.02 0.01 -0.04 0.02 -0.01 -0.28 2 6 -0.01 -0.01 0.00 0.04 -0.04 -0.04 0.01 -0.00 -0.07 3 6 -0.00 -0.02 -0.01 0.06 -0.03 0.00 0.01 0.00 0.12 4 6 0.01 -0.01 -0.08 0.05 -0.03 0.06 0.01 0.00 0.28 5 6 0.01 -0.00 -0.12 0.05 0.00 0.05 0.01 -0.00 0.14 6 6 -0.01 0.00 -0.10 0.03 0.01 -0.00 0.02 -0.00 -0.20 7 1 -0.01 0.01 -0.13 0.03 0.02 -0.01 0.02 -0.01 -0.37 8 1 0.01 0.00 -0.17 0.07 0.02 0.10 0.00 -0.00 0.26 9 1 0.01 -0.01 -0.08 0.08 -0.03 0.11 0.01 0.00 0.46 10 6 0.01 -0.03 0.06 0.01 0.13 0.03 -0.00 0.00 -0.01 11 8 -0.10 0.31 -0.25 0.25 0.04 0.28 -0.12 -0.05 -0.07 12 1 -0.08 0.27 -0.20 0.17 0.24 0.30 -0.12 -0.04 -0.21 13 8 0.09 -0.29 0.36 -0.24 0.38 -0.16 0.08 0.05 -0.12 14 7 -0.00 0.00 0.04 -0.05 -0.13 -0.06 0.00 0.00 0.03 15 8 0.21 0.18 -0.31 0.14 -0.14 -0.33 -0.03 0.06 0.06 16 8 -0.18 -0.16 0.41 -0.33 -0.22 0.20 0.02 -0.06 0.13 17 1 -0.02 -0.00 0.00 0.01 0.01 -0.07 0.02 -0.01 -0.46 4 5 6 A A A Frequencies -- 167.6940 179.6948 259.5472 Red. masses -- 6.3622 8.5762 5.7671 Frc consts -- 0.1054 0.1632 0.2289 IR Inten -- 0.5484 3.2585 0.1320 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.13 0.03 -0.00 -0.03 -0.16 0.02 0.07 2 6 0.03 0.00 0.28 0.05 -0.05 -0.07 -0.11 -0.15 0.10 3 6 0.01 0.01 0.26 0.08 -0.05 -0.08 0.01 -0.19 0.09 4 6 0.00 -0.00 0.03 0.09 -0.04 -0.02 0.16 -0.05 0.07 5 6 0.01 -0.01 -0.24 0.08 0.00 0.06 0.13 0.15 -0.05 6 6 0.03 -0.02 -0.17 0.05 0.01 0.05 -0.03 0.18 -0.05 7 1 0.03 -0.03 -0.38 0.04 0.03 0.11 -0.07 0.33 -0.13 8 1 0.01 -0.02 -0.53 0.10 0.02 0.14 0.22 0.24 -0.13 9 1 -0.00 0.00 -0.03 0.11 -0.05 -0.01 0.34 -0.10 0.10 10 6 -0.01 0.06 0.07 0.03 0.11 -0.08 -0.05 -0.12 0.02 11 8 -0.20 0.04 -0.05 0.06 0.39 -0.24 0.01 0.04 -0.04 12 1 -0.20 0.08 -0.28 -0.01 0.58 -0.28 -0.08 0.28 -0.14 13 8 0.09 0.11 -0.06 -0.07 0.07 0.03 -0.22 0.01 -0.04 14 7 0.02 -0.05 0.06 -0.06 -0.14 0.06 0.01 -0.06 0.01 15 8 0.12 -0.22 -0.03 -0.20 -0.26 0.30 0.01 0.13 -0.06 16 8 -0.10 0.07 -0.12 -0.05 -0.10 -0.01 0.23 -0.07 -0.05 17 1 0.04 0.00 0.14 0.01 0.00 -0.02 -0.34 0.06 0.08 7 8 9 A A A Frequencies -- 331.5647 365.6296 411.7195 Red. masses -- 8.3017 7.6517 4.7094 Frc consts -- 0.5377 0.6027 0.4703 IR Inten -- 1.2129 1.8907 3.4549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.11 0.11 -0.03 -0.03 -0.02 -0.04 0.08 0.21 2 6 -0.13 -0.02 0.13 -0.03 -0.05 -0.17 -0.00 0.02 -0.09 3 6 0.07 -0.07 0.09 0.04 -0.01 0.17 -0.06 0.08 -0.10 4 6 0.00 -0.15 0.14 0.04 -0.05 -0.13 -0.14 0.05 0.20 5 6 -0.01 -0.18 -0.03 0.02 -0.03 -0.13 -0.15 0.06 -0.09 6 6 -0.12 -0.16 -0.10 -0.03 -0.01 0.22 -0.09 0.05 -0.10 7 1 -0.13 -0.12 -0.26 -0.04 0.02 0.50 -0.08 -0.02 -0.21 8 1 0.03 -0.15 -0.13 0.05 -0.01 -0.28 -0.16 0.05 -0.20 9 1 -0.09 -0.12 0.20 0.02 -0.04 -0.25 -0.16 0.06 0.46 10 6 0.18 -0.04 -0.03 0.07 0.11 0.20 0.00 0.08 -0.08 11 8 0.32 0.11 -0.04 -0.17 0.03 0.09 0.09 0.03 0.01 12 1 0.21 0.40 -0.01 -0.17 0.07 -0.24 0.13 -0.12 0.25 13 8 0.18 0.01 -0.09 0.27 0.18 -0.01 0.11 -0.02 -0.00 14 7 -0.17 0.10 0.02 -0.08 -0.09 -0.13 0.05 -0.10 -0.06 15 8 -0.16 0.22 -0.05 -0.20 0.13 -0.05 -0.00 -0.07 -0.00 16 8 -0.12 0.13 -0.07 0.11 -0.21 0.01 0.15 -0.17 0.03 17 1 -0.01 -0.13 0.14 -0.03 -0.03 -0.02 -0.07 0.09 0.47 10 11 12 A A A Frequencies -- 419.5786 544.1707 579.8775 Red. masses -- 5.0344 2.6918 2.3579 Frc consts -- 0.5222 0.4696 0.4671 IR Inten -- 4.7000 24.6752 13.3385 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.05 0.19 -0.00 0.03 -0.08 0.06 0.01 -0.07 2 6 0.09 0.03 -0.18 0.01 0.02 -0.11 0.02 0.03 0.11 3 6 0.04 0.01 -0.03 -0.04 0.00 0.11 -0.02 0.05 0.17 4 6 0.10 0.03 0.19 -0.06 0.03 0.08 -0.03 0.07 0.03 5 6 0.15 -0.05 -0.15 -0.07 0.03 -0.14 -0.01 0.01 -0.05 6 6 0.18 -0.06 -0.01 -0.03 0.01 0.14 0.06 -0.01 0.09 7 1 0.18 -0.05 0.01 -0.02 -0.03 0.33 0.07 -0.05 0.05 8 1 0.10 -0.10 -0.32 -0.07 0.02 -0.32 -0.07 -0.04 -0.29 9 1 0.11 0.03 0.44 -0.05 0.02 0.10 -0.05 0.07 -0.21 10 6 -0.05 -0.03 -0.01 -0.00 -0.12 0.03 -0.03 -0.01 -0.08 11 8 -0.10 -0.06 -0.02 0.09 -0.01 0.00 0.07 0.03 -0.07 12 1 -0.06 -0.16 -0.06 -0.16 0.67 -0.37 0.24 -0.49 0.57 13 8 -0.15 -0.02 0.04 -0.03 -0.06 -0.05 -0.06 -0.05 -0.02 14 7 -0.03 0.07 -0.11 0.07 0.05 -0.03 -0.03 -0.03 -0.03 15 8 -0.13 0.10 0.02 0.06 -0.05 0.04 -0.06 0.03 -0.02 16 8 -0.12 0.02 0.01 -0.02 0.04 0.04 0.02 -0.07 -0.00 17 1 0.18 -0.05 0.48 -0.00 0.03 -0.10 0.10 -0.01 -0.34 13 14 15 A A A Frequencies -- 588.8459 639.2745 683.9775 Red. masses -- 2.2906 5.0405 5.3959 Frc consts -- 0.4680 1.2137 1.4873 IR Inten -- 39.2412 37.3118 20.8948 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.06 0.06 0.25 0.00 -0.15 -0.17 -0.06 2 6 0.03 0.04 0.11 0.10 0.10 0.03 -0.19 0.12 0.06 3 6 -0.03 0.07 0.02 0.19 0.01 0.05 0.01 0.16 -0.09 4 6 -0.04 0.10 -0.07 -0.02 -0.20 0.00 0.07 0.24 0.07 5 6 -0.02 0.02 0.09 -0.11 -0.05 0.01 0.16 -0.11 -0.07 6 6 0.09 -0.02 -0.07 -0.18 0.01 0.01 -0.05 -0.10 0.07 7 1 0.11 -0.08 -0.25 -0.13 -0.17 -0.07 -0.13 0.18 0.12 8 1 -0.11 -0.07 0.13 0.05 0.11 -0.07 0.07 -0.20 -0.15 9 1 -0.07 0.11 -0.20 -0.13 -0.17 -0.11 -0.11 0.29 0.18 10 6 -0.02 -0.04 -0.00 0.17 0.03 0.00 0.12 0.08 -0.03 11 8 0.03 -0.04 0.04 0.01 -0.15 -0.13 0.02 -0.10 -0.06 12 1 -0.21 0.65 -0.48 0.08 -0.27 -0.60 0.02 -0.06 -0.54 13 8 -0.02 -0.04 -0.00 -0.15 0.08 0.14 -0.06 0.07 0.11 14 7 -0.04 -0.05 -0.04 -0.01 -0.01 -0.02 -0.08 0.01 0.06 15 8 -0.09 0.04 -0.03 -0.03 0.02 -0.01 0.02 -0.11 -0.06 16 8 0.03 -0.09 -0.01 0.02 -0.03 -0.00 0.12 -0.02 0.04 17 1 0.13 0.00 -0.04 0.19 0.22 -0.08 -0.01 -0.21 -0.18 16 17 18 A A A Frequencies -- 711.4558 749.0459 783.8723 Red. masses -- 5.4526 2.2321 4.8411 Frc consts -- 1.6261 0.7379 1.7526 IR Inten -- 0.5386 79.6231 26.2430 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 -0.15 0.04 0.00 -0.03 0.04 0.19 -0.02 2 6 0.07 -0.08 0.15 0.01 0.01 -0.05 0.01 0.17 -0.04 3 6 -0.00 -0.04 -0.21 -0.01 0.02 0.05 0.09 0.07 0.06 4 6 -0.03 -0.08 0.13 -0.04 0.07 -0.05 0.11 -0.06 -0.01 5 6 -0.05 0.04 -0.16 -0.05 0.02 -0.04 0.15 -0.17 -0.01 6 6 0.08 0.04 0.14 0.05 -0.01 -0.07 -0.16 -0.06 -0.04 7 1 0.12 -0.08 0.39 0.06 -0.07 0.50 -0.16 -0.03 0.25 8 1 -0.04 0.05 -0.12 -0.13 -0.04 0.50 0.29 -0.03 0.19 9 1 0.06 -0.10 0.50 -0.04 0.07 0.29 -0.04 -0.02 0.01 10 6 -0.07 0.15 -0.13 0.08 -0.12 0.13 -0.16 -0.03 -0.08 11 8 -0.02 -0.04 0.08 0.02 0.02 -0.07 -0.06 0.08 0.12 12 1 -0.12 0.25 -0.21 0.09 -0.19 0.06 -0.17 0.32 0.41 13 8 0.05 -0.03 0.05 -0.03 0.04 -0.03 -0.00 -0.13 -0.10 14 7 -0.12 -0.13 0.23 -0.08 -0.05 0.12 -0.12 0.02 0.08 15 8 0.01 0.11 -0.05 0.01 0.01 -0.04 -0.02 -0.08 -0.09 16 8 -0.02 -0.00 -0.11 0.02 0.00 -0.04 0.12 0.01 0.03 17 1 0.04 0.07 -0.21 0.02 0.02 0.48 0.31 0.13 0.23 19 20 21 A A A Frequencies -- 799.5683 807.4790 870.4124 Red. masses -- 3.9433 2.3239 10.0342 Frc consts -- 1.4853 0.8928 4.4790 IR Inten -- 9.9847 13.6562 26.9465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 -0.02 0.02 0.00 0.04 -0.08 0.07 -0.00 2 6 -0.00 -0.07 -0.13 0.01 -0.01 -0.19 0.04 0.04 -0.01 3 6 -0.01 0.01 0.26 0.00 0.01 0.00 0.03 0.13 -0.02 4 6 0.00 0.00 -0.03 -0.01 0.02 0.04 0.08 0.22 0.01 5 6 0.01 0.01 0.03 -0.02 0.00 0.10 0.14 -0.15 -0.00 6 6 0.02 0.02 -0.10 0.02 -0.00 0.04 -0.27 -0.08 -0.01 7 1 -0.01 0.09 0.39 0.04 -0.03 -0.53 -0.33 0.12 0.02 8 1 -0.00 0.01 0.20 -0.03 -0.03 -0.61 0.18 -0.11 0.03 9 1 0.00 -0.00 -0.35 -0.03 0.02 -0.47 -0.18 0.30 -0.02 10 6 -0.06 0.23 -0.24 0.01 -0.03 0.04 -0.01 -0.08 0.05 11 8 0.06 -0.09 0.00 -0.00 0.01 -0.01 -0.02 0.03 0.01 12 1 -0.00 0.11 -0.19 0.01 -0.01 0.01 -0.03 0.04 0.14 13 8 0.00 -0.04 0.10 -0.00 0.01 -0.01 -0.03 -0.02 -0.04 14 7 0.01 -0.03 0.05 -0.10 -0.06 0.18 0.25 -0.28 0.04 15 8 0.03 0.03 0.01 0.04 0.01 -0.04 0.16 0.29 0.21 16 8 -0.03 0.01 -0.03 0.02 0.03 -0.04 -0.26 -0.19 -0.23 17 1 -0.16 -0.03 0.59 0.02 0.00 -0.05 0.06 0.03 -0.03 22 23 24 A A A Frequencies -- 906.7230 980.9321 1007.0515 Red. masses -- 1.5397 1.3913 1.3381 Frc consts -- 0.7458 0.7888 0.7995 IR Inten -- 0.2503 2.4817 0.7647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.01 -0.11 -0.00 -0.00 -0.05 2 6 -0.00 0.00 0.08 0.01 -0.00 0.03 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.08 -0.00 0.00 0.03 0.00 0.00 -0.00 4 6 -0.00 -0.00 0.11 0.00 0.01 -0.10 -0.00 0.00 0.06 5 6 -0.00 -0.00 0.05 0.00 -0.01 0.06 0.00 -0.00 -0.11 6 6 0.00 0.00 -0.04 -0.01 -0.01 0.08 0.00 0.00 0.10 7 1 0.00 -0.00 0.33 -0.00 -0.02 -0.44 0.01 0.00 -0.58 8 1 0.01 -0.00 -0.37 0.00 -0.01 -0.31 -0.01 -0.00 0.64 9 1 -0.03 -0.00 -0.59 0.03 0.01 0.56 -0.04 0.01 -0.38 10 6 0.02 -0.03 0.03 -0.00 0.01 -0.01 0.00 -0.00 0.00 11 8 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 13 8 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 14 7 0.02 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.00 15 8 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 8 -0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 17 1 -0.04 0.03 0.60 -0.04 0.03 0.59 -0.04 0.01 0.28 25 26 27 A A A Frequencies -- 1056.8707 1093.5573 1126.2662 Red. masses -- 2.7056 6.0586 2.5415 Frc consts -- 1.7806 4.2688 1.8994 IR Inten -- 10.7396 28.9032 103.0844 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.14 -0.00 -0.06 -0.23 -0.01 0.07 -0.05 -0.01 2 6 0.04 -0.01 0.01 -0.16 0.29 -0.02 -0.05 0.08 0.00 3 6 0.08 -0.02 0.00 0.22 0.16 0.02 -0.14 0.02 -0.02 4 6 0.12 0.09 0.01 -0.09 -0.26 -0.01 -0.02 -0.10 0.01 5 6 -0.13 0.19 -0.01 -0.07 0.11 -0.00 0.06 0.04 0.00 6 6 -0.17 -0.10 -0.00 0.17 0.09 0.01 -0.03 0.02 0.00 7 1 -0.13 -0.33 -0.01 0.08 0.41 -0.03 -0.09 0.22 -0.02 8 1 -0.01 0.33 0.02 0.10 0.28 -0.01 0.36 0.34 0.01 9 1 0.54 -0.01 -0.05 -0.37 -0.19 0.09 0.09 -0.14 -0.03 10 6 0.02 -0.00 -0.04 0.11 -0.06 -0.08 -0.14 0.03 0.11 11 8 -0.03 0.02 0.04 -0.08 0.07 0.10 0.08 -0.09 -0.13 12 1 -0.01 -0.02 -0.02 -0.03 -0.04 -0.04 -0.06 0.23 0.27 13 8 -0.01 -0.02 -0.01 -0.05 -0.07 -0.05 0.04 0.06 0.04 14 7 -0.01 0.01 0.01 0.03 -0.04 0.02 0.01 -0.02 0.01 15 8 -0.01 -0.00 -0.01 0.06 0.04 0.05 0.01 0.00 0.00 16 8 0.00 0.01 0.00 -0.03 -0.08 -0.05 -0.01 -0.02 -0.01 17 1 0.50 -0.26 0.06 0.16 -0.29 0.07 0.61 -0.18 0.07 28 29 30 A A A Frequencies -- 1166.3650 1189.5278 1209.1117 Red. masses -- 2.0472 1.1465 1.8298 Frc consts -- 1.6409 0.9558 1.5761 IR Inten -- 5.1937 5.7441 153.1464 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.10 0.00 0.04 -0.00 -0.00 -0.04 -0.05 0.00 2 6 0.19 -0.12 0.02 0.01 -0.02 0.00 0.05 0.00 0.01 3 6 0.05 0.05 -0.00 -0.01 -0.01 0.00 0.17 0.06 -0.02 4 6 -0.08 0.02 -0.01 0.02 -0.00 0.00 0.06 -0.00 0.00 5 6 0.04 0.01 0.00 -0.04 -0.05 -0.00 -0.08 0.00 0.00 6 6 -0.08 0.04 -0.00 -0.02 0.07 0.00 0.00 0.01 -0.00 7 1 -0.21 0.48 0.00 -0.18 0.64 -0.01 -0.01 0.04 0.01 8 1 0.32 0.30 -0.01 -0.40 -0.42 -0.00 -0.32 -0.24 -0.01 9 1 -0.63 0.17 0.04 0.23 -0.06 -0.01 0.09 -0.00 0.00 10 6 0.01 -0.02 0.01 0.01 -0.00 -0.01 -0.07 0.00 0.04 11 8 -0.01 0.01 0.01 -0.00 0.01 0.01 -0.01 -0.08 -0.08 12 1 -0.02 0.02 0.02 0.03 -0.06 -0.08 -0.22 0.46 0.59 13 8 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 0.03 0.03 14 7 -0.02 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 8 -0.05 -0.01 -0.04 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 16 8 0.01 0.04 0.02 -0.00 0.01 0.00 0.00 0.01 0.00 17 1 -0.04 -0.10 -0.02 0.37 -0.08 0.02 -0.38 0.03 -0.03 31 32 33 A A A Frequencies -- 1297.2311 1339.0560 1369.0406 Red. masses -- 1.5906 5.7706 3.0208 Frc consts -- 1.5771 6.0964 3.3358 IR Inten -- 1.0275 7.5806 52.0492 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.00 0.23 -0.05 0.01 0.02 0.03 0.00 2 6 0.09 0.04 0.00 -0.23 -0.24 -0.00 0.02 -0.05 -0.00 3 6 -0.09 0.15 0.00 -0.06 0.25 -0.00 -0.12 0.00 0.01 4 6 0.01 -0.06 0.00 0.27 -0.05 -0.00 -0.06 0.01 0.00 5 6 -0.02 -0.05 -0.00 -0.16 -0.16 -0.00 0.02 -0.03 -0.00 6 6 -0.03 -0.01 -0.00 -0.05 0.26 0.00 0.01 -0.02 0.00 7 1 -0.07 0.15 0.00 0.16 -0.49 0.00 -0.03 0.12 -0.00 8 1 0.15 0.12 0.01 0.16 0.16 0.01 0.20 0.14 0.00 9 1 0.62 -0.23 -0.01 -0.47 0.15 0.04 0.28 -0.08 -0.01 10 6 -0.01 -0.01 0.03 0.03 -0.02 -0.00 0.25 -0.06 -0.14 11 8 0.02 0.02 0.01 -0.01 0.01 0.00 -0.09 -0.03 0.01 12 1 0.08 -0.14 -0.21 -0.02 0.03 0.02 -0.27 0.46 0.62 13 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.01 -0.02 0.05 0.05 14 7 -0.01 -0.00 0.01 0.00 0.00 -0.03 -0.11 0.11 -0.02 15 8 -0.01 0.00 -0.01 0.02 -0.01 0.02 0.09 0.00 0.06 16 8 0.00 -0.01 -0.00 -0.01 0.03 0.01 -0.00 -0.09 -0.04 17 1 -0.60 0.09 -0.04 0.06 -0.01 -0.03 0.05 0.03 -0.01 34 35 36 A A A Frequencies -- 1384.7289 1478.7666 1514.9455 Red. masses -- 7.1186 2.1806 2.5741 Frc consts -- 8.0422 2.8095 3.4807 IR Inten -- 264.0267 11.3733 1.8225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.13 0.04 0.00 -0.16 0.07 -0.01 2 6 0.09 -0.05 0.01 -0.12 0.03 -0.01 -0.01 -0.16 0.00 3 6 0.08 0.01 -0.01 0.07 -0.12 -0.00 0.14 0.11 -0.00 4 6 0.06 -0.01 0.00 0.03 0.09 -0.00 -0.13 0.06 -0.00 5 6 -0.01 0.03 0.00 -0.15 -0.06 -0.00 -0.05 -0.11 0.00 6 6 -0.01 0.02 -0.00 0.05 -0.12 0.00 0.11 0.02 0.00 7 1 0.02 -0.09 0.01 -0.16 0.64 -0.01 0.14 -0.02 0.00 8 1 -0.19 -0.14 -0.01 0.33 0.44 -0.00 0.37 0.29 0.00 9 1 -0.30 0.09 0.01 -0.02 0.12 -0.00 0.56 -0.12 -0.01 10 6 -0.22 0.05 0.12 -0.04 0.02 0.00 -0.05 0.00 0.03 11 8 0.08 0.01 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 12 1 0.20 -0.33 -0.47 0.01 -0.03 -0.02 0.02 -0.04 -0.06 13 8 0.02 -0.04 -0.04 0.01 0.00 0.00 -0.01 -0.02 -0.01 14 7 -0.30 0.34 -0.05 -0.02 -0.00 -0.02 -0.01 -0.02 -0.03 15 8 0.23 0.00 0.14 0.03 0.00 0.02 0.01 0.00 0.01 16 8 -0.01 -0.26 -0.11 0.00 -0.00 0.00 0.00 0.03 0.02 17 1 0.04 -0.04 -0.03 -0.33 0.17 -0.02 0.52 -0.09 0.02 37 38 39 A A A Frequencies -- 1578.3182 1614.8848 1645.3847 Red. masses -- 11.7216 5.6966 6.6211 Frc consts -- 17.2039 8.7529 10.5612 IR Inten -- 270.3855 24.9090 9.6108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.00 0.14 -0.18 0.01 -0.30 -0.02 -0.01 2 6 0.03 0.05 -0.01 0.02 0.18 0.00 0.29 0.20 0.01 3 6 0.02 -0.11 -0.00 0.11 -0.25 -0.00 -0.21 -0.11 0.00 4 6 0.03 0.08 0.00 -0.20 0.15 -0.00 0.30 0.01 0.00 5 6 -0.13 -0.18 -0.00 0.03 -0.20 0.00 -0.26 -0.17 -0.00 6 6 0.04 0.13 0.00 -0.12 0.36 -0.01 0.14 0.08 -0.00 7 1 0.12 -0.09 0.01 0.13 -0.55 0.00 0.18 -0.01 0.01 8 1 0.29 0.24 -0.00 0.23 -0.04 -0.00 0.22 0.32 0.01 9 1 0.10 0.08 0.00 0.39 0.00 -0.01 -0.36 0.20 0.00 10 6 0.01 -0.00 -0.01 -0.03 0.00 -0.02 0.03 -0.00 -0.02 11 8 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 -0.01 0.01 0.05 0.00 -0.02 -0.01 -0.01 0.01 0.02 13 8 0.00 0.01 0.01 0.02 0.02 0.01 0.00 0.01 0.01 14 7 0.40 0.42 0.39 -0.08 -0.05 -0.05 -0.08 -0.10 -0.06 15 8 -0.26 -0.07 -0.19 0.05 0.01 0.03 0.03 0.02 0.02 16 8 -0.07 -0.28 -0.15 0.01 0.02 0.01 0.02 0.05 0.02 17 1 0.10 -0.05 -0.01 -0.21 -0.12 -0.00 0.33 -0.19 0.02 40 41 42 A A A Frequencies -- 1797.7495 3178.8542 3191.5555 Red. masses -- 10.3108 1.0874 1.0914 Frc consts -- 19.6337 6.4740 6.5500 IR Inten -- 353.5638 1.5891 3.7436 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.00 0.00 0.01 -0.00 0.01 0.02 -0.00 2 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.04 -0.06 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.01 0.02 0.00 0.00 0.02 -0.00 -0.01 -0.04 0.00 5 6 0.00 -0.01 0.00 0.05 -0.04 0.00 -0.02 0.03 -0.00 6 6 -0.01 0.01 -0.00 -0.05 -0.01 -0.00 -0.06 -0.02 -0.00 7 1 0.00 -0.01 -0.00 0.57 0.16 0.01 0.70 0.20 0.01 8 1 0.03 0.02 0.00 -0.53 0.52 -0.01 0.29 -0.30 0.01 9 1 0.05 0.02 -0.02 -0.07 -0.28 0.00 0.13 0.49 -0.00 10 6 0.31 0.55 0.37 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 8 -0.02 -0.05 -0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 1 -0.14 0.28 0.36 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 8 -0.17 -0.35 -0.25 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 -0.01 0.00 0.00 -0.03 -0.11 0.00 -0.05 -0.19 0.00 43 44 45 A A A Frequencies -- 3200.6629 3214.0575 3749.3178 Red. masses -- 1.0949 1.0936 1.0642 Frc consts -- 6.6082 6.6560 8.8139 IR Inten -- 2.8653 1.6524 104.5176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.02 -0.08 0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.07 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 5 6 0.03 -0.03 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 6 6 0.02 0.01 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 7 1 -0.21 -0.06 -0.00 0.25 0.07 0.00 0.00 0.00 0.00 8 1 -0.36 0.36 -0.01 0.05 -0.06 0.00 0.00 -0.00 -0.00 9 1 0.21 0.78 -0.01 -0.02 -0.06 0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.02 -0.00 12 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.94 0.35 0.02 13 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.04 0.15 -0.00 0.22 0.93 -0.02 -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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 167.02186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1512.826449 1700.234021 2940.339467 X 0.999876 -0.014386 -0.006376 Y 0.014366 0.999892 -0.003149 Z 0.006421 0.003057 0.999975 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05725 0.05094 0.02946 Rotational constants (GHZ): 1.19296 1.06147 0.61379 Zero-point vibrational energy 307574.3 (Joules/Mol) 73.51203 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.50 136.82 162.18 241.27 258.54 (Kelvin) 373.43 477.05 526.06 592.37 603.68 782.94 834.31 847.22 919.77 984.09 1023.63 1077.71 1127.82 1150.40 1161.78 1252.33 1304.57 1411.34 1448.92 1520.60 1573.39 1620.45 1678.14 1711.47 1739.64 1866.43 1926.60 1969.74 1992.32 2127.62 2179.67 2270.85 2323.46 2367.34 2586.56 4573.66 4591.94 4605.04 4624.31 5394.43 Zero-point correction= 0.117149 (Hartree/Particle) Thermal correction to Energy= 0.126915 Thermal correction to Enthalpy= 0.127859 Thermal correction to Gibbs Free Energy= 0.080722 Sum of electronic and zero-point Energies= -625.396357 Sum of electronic and thermal Energies= -625.386591 Sum of electronic and thermal Enthalpies= -625.385647 Sum of electronic and thermal Free Energies= -625.432785 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.640 36.107 99.210 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.247 Rotational 0.889 2.981 30.404 Vibrational 77.863 30.145 27.559 Vibration 1 0.594 1.984 5.814 Vibration 2 0.603 1.953 3.552 Vibration 3 0.607 1.939 3.222 Vibration 4 0.624 1.882 2.461 Vibration 5 0.629 1.867 2.332 Vibration 6 0.668 1.747 1.665 Vibration 7 0.714 1.612 1.252 Vibration 8 0.739 1.543 1.098 Vibration 9 0.776 1.445 0.921 Vibration 10 0.782 1.428 0.893 Vibration 11 0.899 1.152 0.556 Vibration 12 0.937 1.075 0.486 Vibration 13 0.946 1.056 0.469 Q Log10(Q) Ln(Q) Total Bot 0.742447D-37 -37.129335 -85.493452 Total V=0 0.569325D+17 16.755360 38.580643 Vib (Bot) 0.888911D-51 -51.051142 -117.549598 Vib (Bot) 1 0.684868D+01 0.835607 1.924056 Vib (Bot) 2 0.216008D+01 0.334470 0.770146 Vib (Bot) 3 0.181596D+01 0.259106 0.596614 Vib (Bot) 4 0.120265D+01 0.080138 0.184523 Vib (Bot) 5 0.111785D+01 0.048383 0.111406 Vib (Bot) 6 0.748514D+00 -0.125800 -0.289665 Vib (Bot) 7 0.562985D+00 -0.249503 -0.574502 Vib (Bot) 8 0.499412D+00 -0.301541 -0.694324 Vib (Bot) 9 0.429161D+00 -0.367379 -0.845922 Vib (Bot) 10 0.418624D+00 -0.378176 -0.870782 Vib (Bot) 11 0.289999D+00 -0.537603 -1.237877 Vib (Bot) 12 0.262815D+00 -0.580350 -1.336305 Vib (Bot) 13 0.256484D+00 -0.590939 -1.360688 Vib (V=0) 0.681637D+03 2.833553 6.524497 Vib (V=0) 1 0.736691D+01 0.867285 1.996998 Vib (V=0) 2 0.271720D+01 0.434121 0.999600 Vib (V=0) 3 0.238354D+01 0.377222 0.868585 Vib (V=0) 4 0.180244D+01 0.255861 0.589142 Vib (V=0) 5 0.172458D+01 0.236682 0.544981 Vib (V=0) 6 0.140015D+01 0.146175 0.336581 Vib (V=0) 7 0.125296D+01 0.097938 0.225511 Vib (V=0) 8 0.120669D+01 0.081596 0.187882 Vib (V=0) 9 0.115892D+01 0.064055 0.147491 Vib (V=0) 10 0.115211D+01 0.061494 0.141594 Vib (V=0) 11 0.107801D+01 0.032624 0.075120 Vib (V=0) 12 0.106486D+01 0.027294 0.062847 Vib (V=0) 13 0.106195D+01 0.026103 0.060104 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.848426D+08 7.928614 18.256308 Rotational 0.984449D+06 5.993193 13.799837 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027187 0.000002734 -0.000018465 2 6 -0.000017564 0.000018128 0.000009656 3 6 -0.000028599 0.000021639 -0.000032276 4 6 0.000005128 -0.000009605 0.000006096 5 6 0.000010520 0.000005270 0.000008734 6 6 -0.000020994 -0.000009696 -0.000000951 7 1 -0.000000110 0.000006276 -0.000001353 8 1 0.000000331 -0.000002807 -0.000000020 9 1 0.000001220 0.000001962 -0.000010146 10 6 0.000009070 -0.000022000 0.000017907 11 8 0.000022151 -0.000003839 0.000020145 12 1 -0.000007480 0.000001916 0.000010887 13 8 -0.000005746 -0.000002292 -0.000002632 14 7 0.000091734 -0.000037156 -0.000009566 15 8 -0.000028579 0.000037665 0.000013818 16 8 -0.000057527 -0.000007331 -0.000012213 17 1 -0.000000742 -0.000000865 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091734 RMS 0.000021263 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052994 RMS 0.000016377 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 --- 0.00117 0.00734 0.01707 0.01749 0.01782 Eigenvalues --- 0.02009 0.02074 0.02204 0.02546 0.02741 Eigenvalues --- 0.02811 0.03164 0.06907 0.10972 0.11456 Eigenvalues --- 0.11568 0.12358 0.12470 0.15131 0.17084 Eigenvalues --- 0.18468 0.18959 0.19095 0.19663 0.22937 Eigenvalues --- 0.23678 0.24376 0.25665 0.32933 0.33741 Eigenvalues --- 0.35663 0.35889 0.36087 0.36249 0.37657 Eigenvalues --- 0.39956 0.42155 0.44003 0.46182 0.47529 Eigenvalues --- 0.50888 0.51164 0.57402 0.76216 0.86972 Angle between quadratic step and forces= 71.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033793 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61973 0.00002 0.00000 0.00006 0.00006 2.61979 R2 2.62466 -0.00002 0.00000 -0.00006 -0.00006 2.62460 R3 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R4 2.63821 0.00001 0.00000 -0.00003 -0.00003 2.63818 R5 2.78814 -0.00001 0.00000 -0.00013 -0.00013 2.78801 R6 2.63279 0.00001 0.00000 0.00004 0.00004 2.63283 R7 2.83160 0.00005 0.00000 0.00015 0.00015 2.83175 R8 2.62651 -0.00001 0.00000 -0.00002 -0.00002 2.62649 R9 2.04518 -0.00000 0.00000 -0.00001 -0.00001 2.04517 R10 2.62686 0.00000 0.00000 0.00003 0.00003 2.62689 R11 2.04626 0.00000 0.00000 0.00000 0.00000 2.04626 R12 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 R13 2.54609 0.00001 0.00000 -0.00002 -0.00002 2.54607 R14 2.27303 -0.00001 0.00000 -0.00001 -0.00001 2.27302 R15 1.83407 0.00001 0.00000 0.00002 0.00002 1.83410 R16 2.31133 0.00004 0.00000 0.00007 0.00007 2.31140 R17 2.31232 0.00005 0.00000 0.00008 0.00008 2.31240 A1 2.08138 0.00001 0.00000 0.00005 0.00005 2.08142 A2 2.07952 -0.00001 0.00000 -0.00005 -0.00005 2.07947 A3 2.12212 -0.00001 0.00000 0.00000 0.00000 2.12212 A4 2.12740 -0.00001 0.00000 -0.00003 -0.00003 2.12737 A5 2.04292 -0.00001 0.00000 0.00004 0.00004 2.04296 A6 2.11057 0.00002 0.00000 -0.00001 -0.00001 2.11056 A7 2.05780 -0.00001 0.00000 -0.00001 -0.00001 2.05779 A8 2.18106 0.00005 0.00000 0.00015 0.00015 2.18121 A9 2.04350 -0.00004 0.00000 -0.00013 -0.00013 2.04337 A10 2.10929 0.00001 0.00000 0.00002 0.00002 2.10931 A11 2.06745 0.00000 0.00000 0.00007 0.00007 2.06753 A12 2.10640 -0.00001 0.00000 -0.00010 -0.00010 2.10631 A13 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09721 A14 2.08859 0.00000 0.00000 -0.00000 -0.00000 2.08859 A15 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A16 2.09299 -0.00000 0.00000 -0.00002 -0.00002 2.09297 A17 2.08856 0.00000 0.00000 0.00001 0.00001 2.08857 A18 2.10158 0.00000 0.00000 0.00001 0.00001 2.10159 A19 1.96119 0.00005 0.00000 0.00016 0.00016 1.96135 A20 2.15877 -0.00002 0.00000 -0.00012 -0.00012 2.15865 A21 2.16028 -0.00003 0.00000 -0.00003 -0.00003 2.16025 A22 1.87360 0.00001 0.00000 0.00002 0.00002 1.87362 A23 2.04529 0.00002 0.00000 0.00003 0.00003 2.04533 A24 2.04841 0.00002 0.00000 0.00009 0.00009 2.04850 A25 2.18884 -0.00004 0.00000 -0.00013 -0.00013 2.18871 D1 -0.01970 -0.00000 0.00000 0.00006 0.00006 -0.01964 D2 3.04973 -0.00000 0.00000 0.00016 0.00016 3.04989 D3 3.14127 -0.00000 0.00000 0.00002 0.00002 3.14129 D4 -0.07248 -0.00000 0.00000 0.00011 0.00011 -0.07237 D5 0.00024 -0.00000 0.00000 0.00002 0.00002 0.00026 D6 -3.12951 0.00000 0.00000 0.00013 0.00013 -3.12937 D7 3.12196 -0.00000 0.00000 0.00007 0.00007 3.12203 D8 -0.00778 0.00000 0.00000 0.00018 0.00018 -0.00760 D9 0.02770 0.00000 0.00000 -0.00012 -0.00012 0.02758 D10 -3.06896 0.00001 0.00000 -0.00017 -0.00017 -3.06913 D11 -3.03897 0.00000 0.00000 -0.00022 -0.00022 -3.03919 D12 0.14755 0.00001 0.00000 -0.00027 -0.00027 0.14728 D13 -2.47405 0.00003 0.00000 -0.00006 -0.00006 -2.47411 D14 0.63120 -0.00001 0.00000 -0.00027 -0.00027 0.63093 D15 0.59613 0.00002 0.00000 0.00004 0.00004 0.59616 D16 -2.58181 -0.00001 0.00000 -0.00018 -0.00018 -2.58199 D17 -0.01670 -0.00000 0.00000 0.00010 0.00010 -0.01660 D18 3.13422 -0.00000 0.00000 -0.00003 -0.00003 3.13419 D19 3.08355 -0.00000 0.00000 0.00015 0.00015 3.08370 D20 -0.04872 -0.00000 0.00000 0.00002 0.00002 -0.04870 D21 0.83442 0.00001 0.00000 0.00074 0.00074 0.83517 D22 -2.38689 0.00001 0.00000 0.00081 0.00081 -2.38608 D23 -2.26258 0.00001 0.00000 0.00070 0.00070 -2.26188 D24 0.79929 0.00001 0.00000 0.00076 0.00076 0.80005 D25 -0.00184 -0.00000 0.00000 -0.00002 -0.00002 -0.00186 D26 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D27 3.13022 0.00000 0.00000 0.00011 0.00011 3.13033 D28 -0.00809 0.00000 0.00000 0.00014 0.00014 -0.00795 D29 0.01032 0.00000 0.00000 -0.00004 -0.00004 0.01027 D30 3.13997 -0.00000 0.00000 -0.00015 -0.00015 3.13982 D31 -3.13458 0.00000 0.00000 -0.00007 -0.00007 -3.13464 D32 -0.00492 -0.00000 0.00000 -0.00018 -0.00018 -0.00510 D33 -3.11386 0.00000 0.00000 0.00035 0.00035 -3.11351 D34 0.10754 0.00001 0.00000 0.00029 0.00029 0.10783 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001251 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-4.112373D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3863 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3889 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3961 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4754 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3932 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4984 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3899 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0823 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3901 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0828 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0826 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3473 -DE/DX = 0.0 ! ! R14 R(10,13) 1.2028 -DE/DX = 0.0 ! ! R15 R(11,12) 0.9706 -DE/DX = 0.0 ! ! R16 R(14,15) 1.2231 -DE/DX = 0.0 ! ! R17 R(14,16) 1.2236 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 119.2541 -DE/DX = 0.0 ! ! A2 A(2,1,17) 119.1479 -DE/DX = 0.0 ! ! A3 A(6,1,17) 121.5884 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.891 -DE/DX = 0.0 ! ! A5 A(1,2,14) 117.0508 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.9267 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9035 -DE/DX = 0.0 ! ! A8 A(2,3,10) 124.9655 -DE/DX = 0.0 ! ! A9 A(4,3,10) 117.084 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.8534 -DE/DX = 0.0 ! ! A11 A(3,4,9) 118.4563 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.6881 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1612 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.6675 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.171 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9195 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.6655 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.4114 -DE/DX = 0.0 ! ! A19 A(3,10,11) 112.3679 -DE/DX = 0.0 ! ! A20 A(3,10,13) 123.6887 -DE/DX = 0.0 ! ! A21 A(11,10,13) 123.7748 -DE/DX = 0.0 ! ! A22 A(10,11,12) 107.3495 -DE/DX = 0.0 ! ! A23 A(2,14,15) 117.1867 -DE/DX = 0.0 ! ! A24 A(2,14,16) 117.3654 -DE/DX = 0.0 ! ! A25 A(15,14,16) 125.4112 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.129 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 174.7368 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 179.9814 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) -4.1528 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0137 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.3074 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) 178.8753 -DE/DX = 0.0 ! ! D8 D(17,1,6,7) -0.4459 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.5873 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -175.8387 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -174.1202 -DE/DX = 0.0 ! ! D12 D(14,2,3,10) 8.4538 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) -141.7526 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) 36.1651 -DE/DX = 0.0 ! ! D15 D(3,2,14,15) 34.1555 -DE/DX = 0.0 ! ! D16 D(3,2,14,16) -147.9268 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.9566 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 179.5778 -DE/DX = 0.0 ! ! D19 D(10,3,4,5) 176.6743 -DE/DX = 0.0 ! ! D20 D(10,3,4,9) -2.7913 -DE/DX = 0.0 ! ! D21 D(2,3,10,11) 47.809 -DE/DX = 0.0 ! ! D22 D(2,3,10,13) -136.7589 -DE/DX = 0.0 ! ! D23 D(4,3,10,11) -129.6361 -DE/DX = 0.0 ! ! D24 D(4,3,10,13) 45.796 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.1053 -DE/DX = 0.0 ! ! D26 D(3,4,5,8) -179.9171 -DE/DX = 0.0 ! ! D27 D(9,4,5,6) 179.3483 -DE/DX = 0.0 ! ! D28 D(9,4,5,8) -0.4635 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.5911 -DE/DX = 0.0 ! ! D30 D(4,5,6,7) 179.9071 -DE/DX = 0.0 ! ! D31 D(8,5,6,1) -179.598 -DE/DX = 0.0 ! ! D32 D(8,5,6,7) -0.282 -DE/DX = 0.0 ! ! D33 D(3,10,11,12) -178.4111 -DE/DX = 0.0 ! ! D34 D(13,10,11,12) 6.1614 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.167922D+01 0.426816D+01 0.142370D+02 x 0.112520D+01 0.285997D+01 0.953982D+01 y -0.575657D+00 -0.146317D+01 -0.488062D+01 z -0.110560D+01 -0.281014D+01 -0.937363D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.104667D+03 0.155101D+02 0.172573D+02 aniso 0.608519D+02 0.901732D+01 0.100331D+02 xx 0.120092D+03 0.177958D+02 0.198005D+02 yx 0.543469D+01 0.805338D+00 0.896060D+00 yy 0.667135D+02 0.988592D+01 0.109996D+02 zx -0.470331D+01 -0.696959D+00 -0.775471D+00 zy 0.946997D+01 0.140331D+01 0.156139D+01 zz 0.127196D+03 0.188485D+02 0.209718D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01570259 0.17846262 -0.03723036 6 1.76448025 0.86402824 -1.86336683 6 4.35081544 0.95701392 -1.35116379 6 5.15455422 0.27288604 1.06079665 6 3.42576521 -0.44153651 2.90455925 6 0.85601781 -0.47815185 2.36101225 1 -0.49705862 -1.03608932 3.79053692 1 4.09030672 -0.96384732 4.76809153 1 7.15719697 0.32621153 1.47230588 6 6.33455095 1.83801033 -3.16957488 8 5.71961689 4.04521175 -4.27984402 1 7.06506540 4.45964122 -5.45536384 8 8.32231930 0.77935166 -3.47729998 7 0.79590274 1.32491356 -4.43691545 8 2.10625019 0.61099567 -6.20200886 8 -1.28196106 2.32130958 -4.62797011 1 -1.96755452 0.13508581 -0.52532051 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.167922D+01 0.426816D+01 0.142370D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.167922D+01 0.426816D+01 0.142370D+02 Dipole polarizability, Alpha (dipole orientation). 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TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 1 hours 10 minutes 13.2 seconds. Elapsed time: 0 days 0 hours 4 minutes 25.4 seconds. File lengths (MBytes): RWF= 201 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Fri May 23 20:59:48 2025.