Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/261973/Gau-96443.inp" -scrdir="/scratch/webmo-1704971/261973/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 96445. 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 16-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; ------------------------------------ C7H5O3N 2-nitrobenzaldehyde isomer 2 ------------------------------------ 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 N 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 C 5 B9 6 A8 1 D7 0 O 10 B10 5 A9 6 D8 0 H 10 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.52 B7 1.258 B8 1.48 B9 1.54 B10 1.275 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 A1 119.99994 A2 120.00003 A3 119.99998 A4 120.00003 A5 120.00003 A6 120.00001 A7 119.99998 A8 120.00002 A9 120.00002 A10 120.00005 A11 120.00003 A12 120.00001 A13 120.00005 A14 119.99992 D1 0.00004 D2 -0.00005 D3 -0.00004 D4 180. D5 149.99998 D6 -29.99994 D7 -179.99999 D8 179.99995 D9 -0.00002 D10 -179.99997 D11 -179.99999 D12 -179.99996 D13 179.99997 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(1,16) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,15) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,14) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,13) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,10) 1.54 estimate D2E/DX2 ! ! R12 R(6,7) 1.52 estimate D2E/DX2 ! ! R13 R(7,8) 1.258 estimate D2E/DX2 ! ! R14 R(7,9) 1.48 estimate D2E/DX2 ! ! R15 R(10,11) 1.275 estimate D2E/DX2 ! ! R16 R(10,12) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,16) 119.9999 estimate D2E/DX2 ! ! A3 A(6,1,16) 120.0001 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9999 estimate D2E/DX2 ! ! A5 A(1,2,15) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,15) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,14) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,14) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,13) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,10) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,10) 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) 119.9999 estimate D2E/DX2 ! ! A19 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A20 A(6,7,9) 120.0 estimate D2E/DX2 ! ! A21 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A22 A(5,10,11) 120.0 estimate D2E/DX2 ! ! A23 A(5,10,12) 120.0 estimate D2E/DX2 ! ! A24 A(11,10,12) 119.9999 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,15) -180.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(16,1,2,15) 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(16,1,6,5) -180.0 estimate D2E/DX2 ! ! D8 D(16,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,14) 180.0 estimate D2E/DX2 ! ! D11 D(15,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(15,2,3,14) -0.0001 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,13) 180.0 estimate D2E/DX2 ! ! D15 D(14,3,4,5) -180.0 estimate D2E/DX2 ! ! D16 D(14,3,4,13) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D19 D(13,4,5,6) -180.0 estimate D2E/DX2 ! ! D20 D(13,4,5,10) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(10,5,6,1) -180.0 estimate D2E/DX2 ! ! D24 D(10,5,6,7) 0.0001 estimate D2E/DX2 ! ! D25 D(4,5,10,11) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,10,12) -180.0 estimate D2E/DX2 ! ! D27 D(6,5,10,11) 179.9999 estimate D2E/DX2 ! ! D28 D(6,5,10,12) 0.0 estimate D2E/DX2 ! ! D29 D(1,6,7,8) 150.0 estimate D2E/DX2 ! ! D30 D(1,6,7,9) -29.9999 estimate D2E/DX2 ! ! D31 D(5,6,7,8) -30.0001 estimate D2E/DX2 ! ! D32 D(5,6,7,9) 150.0 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= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233654 0.000000 2.136749 4 6 0 2.467307 0.000001 1.424499 5 6 0 2.467306 0.000001 -0.000001 6 6 0 1.233652 0.000001 -0.712250 7 7 0 1.233652 0.000001 -2.232250 8 8 0 2.177151 0.544732 -2.861250 9 8 0 0.123651 -0.640858 -2.972250 10 6 0 3.800984 0.000002 -0.770002 11 8 0 4.905167 0.000003 -0.132502 12 1 0 3.800984 0.000002 -1.860002 13 1 0 3.411275 0.000001 1.969498 14 1 0 1.233655 0.000000 3.226750 15 1 0 -0.943967 -0.000001 1.969501 16 1 0 -0.943969 -0.000001 -0.544999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467307 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424499 2.467306 2.848999 2.467306 1.424500 7 N 2.550458 3.859238 4.369000 3.859238 2.550459 8 O 3.636409 4.837807 5.115361 4.329961 2.927058 9 O 3.043067 4.444930 5.267322 5.023427 3.838969 10 C 3.878193 4.389000 3.878193 2.567981 1.539999 11 O 4.906957 5.146351 4.316192 2.892648 2.441460 12 H 4.231677 5.023489 4.750285 3.544946 2.288734 13 H 3.939000 3.454536 2.184034 1.090000 2.184034 14 H 3.454536 2.184035 1.090001 2.184035 3.454536 15 H 2.184035 1.090000 2.184035 3.454536 3.939000 16 H 1.090001 2.184034 3.454536 3.939001 3.454536 6 7 8 9 10 6 C 0.000000 7 N 1.520000 0.000000 8 O 2.409383 1.258000 0.000000 9 O 2.598153 1.480000 2.373775 0.000000 10 C 2.567982 2.954550 2.703125 4.333979 0.000000 11 O 3.717006 4.229535 3.896776 5.598014 1.275000 12 H 2.812211 2.594179 1.983951 3.894942 1.090001 13 H 3.454536 4.732519 5.015568 5.969928 2.767080 14 H 3.939000 5.459000 6.184712 6.330119 4.750285 15 H 3.454535 4.732519 5.777047 5.096215 5.479000 16 H 2.184034 2.754787 3.924684 2.728013 4.750285 11 12 13 14 15 11 O 0.000000 12 H 2.050238 0.000000 13 H 2.578783 3.849279 0.000000 14 H 4.976403 5.697914 2.514500 0.000000 15 H 6.215368 6.097513 4.355242 2.514500 0.000000 16 H 5.863663 4.923801 5.029001 4.355242 2.514500 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 0.155805 -1.849866 0.100557 2 6 0 1.557498 -2.103434 0.087779 3 6 0 2.477063 -1.017864 0.016097 4 6 0 1.994937 0.321272 -0.042804 5 6 0 0.593245 0.574838 -0.030025 6 6 0 -0.326321 -0.510732 0.041656 7 7 0 -1.821984 -0.240165 0.055291 8 8 0 -2.263701 0.826511 0.554944 9 8 0 -2.758620 -1.231632 -0.519257 10 6 0 0.072027 2.022552 -0.093702 11 8 0 0.895085 2.994193 -0.157860 12 1 0 -1.000521 2.216577 -0.083924 13 1 0 2.698571 1.151929 -0.097653 14 1 0 3.549612 -1.211888 0.006319 15 1 0 1.926412 -3.128115 0.132848 16 1 0 -0.547829 -2.680524 0.155406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3388758 1.1104950 0.6221301 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 551.5869481523 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 1.67D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 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 3 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -550.169317693 A.U. after 19 cycles NFock= 19 Conv=0.62D-08 -V/T= 2.0062 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21586 -19.17553 -19.14809 -14.57157 -10.29408 Alpha occ. eigenvalues -- -10.29378 -10.25405 -10.24463 -10.23981 -10.23901 Alpha occ. eigenvalues -- -10.23765 -1.19359 -1.04053 -0.98112 -0.91151 Alpha occ. eigenvalues -- -0.83263 -0.80431 -0.74239 -0.68737 -0.63894 Alpha occ. eigenvalues -- -0.62167 -0.56766 -0.54220 -0.53466 -0.52072 Alpha occ. eigenvalues -- -0.49588 -0.48863 -0.47834 -0.45282 -0.42976 Alpha occ. eigenvalues -- -0.42463 -0.40546 -0.39047 -0.34390 -0.32529 Alpha occ. eigenvalues -- -0.31331 -0.30497 -0.30030 -0.28395 Alpha virt. eigenvalues -- -0.15584 -0.10811 -0.06290 -0.02416 -0.01704 Alpha virt. eigenvalues -- 0.00032 0.01082 0.01270 0.03403 0.03674 Alpha virt. eigenvalues -- 0.03870 0.05069 0.06238 0.07078 0.07321 Alpha virt. eigenvalues -- 0.07705 0.08898 0.09436 0.10029 0.11281 Alpha virt. eigenvalues -- 0.11499 0.12203 0.12858 0.13061 0.13560 Alpha virt. eigenvalues -- 0.14758 0.15629 0.16240 0.16652 0.16896 Alpha virt. eigenvalues -- 0.17601 0.17910 0.18786 0.19323 0.19799 Alpha virt. eigenvalues -- 0.20003 0.20302 0.20674 0.21642 0.22069 Alpha virt. eigenvalues -- 0.22871 0.23278 0.24497 0.25186 0.25493 Alpha virt. eigenvalues -- 0.26122 0.26516 0.27448 0.27768 0.28253 Alpha virt. eigenvalues -- 0.28953 0.29165 0.30018 0.30345 0.32383 Alpha virt. eigenvalues -- 0.32620 0.33483 0.34883 0.37428 0.38328 Alpha virt. eigenvalues -- 0.39891 0.42224 0.43861 0.45187 0.45347 Alpha virt. eigenvalues -- 0.46507 0.47979 0.48573 0.49435 0.49662 Alpha virt. eigenvalues -- 0.51460 0.51816 0.54774 0.55245 0.55672 Alpha virt. eigenvalues -- 0.57730 0.58285 0.58979 0.59395 0.60169 Alpha virt. eigenvalues -- 0.60448 0.61410 0.63800 0.64963 0.65343 Alpha virt. eigenvalues -- 0.66974 0.68128 0.69960 0.70693 0.71788 Alpha virt. eigenvalues -- 0.73559 0.74463 0.75779 0.75906 0.76506 Alpha virt. eigenvalues -- 0.77815 0.78570 0.79410 0.82665 0.83443 Alpha virt. eigenvalues -- 0.84796 0.86170 0.87478 0.90964 0.93897 Alpha virt. eigenvalues -- 0.94394 0.97048 0.98969 0.99743 1.01025 Alpha virt. eigenvalues -- 1.02470 1.05268 1.06156 1.08455 1.09333 Alpha virt. eigenvalues -- 1.10103 1.11242 1.12051 1.13038 1.13693 Alpha virt. eigenvalues -- 1.14724 1.15217 1.17163 1.18264 1.19209 Alpha virt. eigenvalues -- 1.20785 1.21614 1.23691 1.24258 1.26572 Alpha virt. eigenvalues -- 1.26865 1.28133 1.28625 1.31932 1.33170 Alpha virt. eigenvalues -- 1.36764 1.38313 1.40264 1.44973 1.45579 Alpha virt. eigenvalues -- 1.46822 1.47900 1.50627 1.53013 1.54342 Alpha virt. eigenvalues -- 1.56575 1.56941 1.60671 1.62237 1.63466 Alpha virt. eigenvalues -- 1.64871 1.65551 1.67613 1.69246 1.70388 Alpha virt. eigenvalues -- 1.72745 1.76303 1.77761 1.78190 1.81454 Alpha virt. eigenvalues -- 1.84455 1.87831 1.91620 1.95148 1.96517 Alpha virt. eigenvalues -- 2.00765 2.06160 2.10723 2.12953 2.17640 Alpha virt. eigenvalues -- 2.20185 2.24937 2.30161 2.37049 2.40494 Alpha virt. eigenvalues -- 2.43071 2.49543 2.50962 2.55247 2.56325 Alpha virt. eigenvalues -- 2.57415 2.59618 2.62143 2.68817 2.70029 Alpha virt. eigenvalues -- 2.71296 2.74293 2.74794 2.78115 2.78923 Alpha virt. eigenvalues -- 2.80383 2.84044 2.85650 2.87814 2.94758 Alpha virt. eigenvalues -- 3.02382 3.02770 3.07701 3.09617 3.11500 Alpha virt. eigenvalues -- 3.13985 3.18668 3.21959 3.25671 3.26572 Alpha virt. eigenvalues -- 3.28289 3.28851 3.31333 3.32325 3.34529 Alpha virt. eigenvalues -- 3.36367 3.39552 3.41856 3.42989 3.46303 Alpha virt. eigenvalues -- 3.50780 3.51625 3.52198 3.52950 3.53675 Alpha virt. eigenvalues -- 3.53901 3.54667 3.57787 3.63210 3.65320 Alpha virt. eigenvalues -- 3.66354 3.68030 3.70449 3.71624 3.75303 Alpha virt. eigenvalues -- 3.78116 3.82815 3.84076 3.88903 3.89394 Alpha virt. eigenvalues -- 3.93419 3.96732 3.98228 4.06663 4.14671 Alpha virt. eigenvalues -- 4.24070 4.28531 4.44706 4.51152 4.55866 Alpha virt. eigenvalues -- 4.66755 4.74556 4.81846 4.86026 4.93086 Alpha virt. eigenvalues -- 4.96927 5.00390 5.01266 5.02041 5.09747 Alpha virt. eigenvalues -- 5.11879 5.19144 5.26512 5.33728 5.65892 Alpha virt. eigenvalues -- 5.86334 6.01356 6.72053 6.75015 6.76051 Alpha virt. eigenvalues -- 6.76396 6.78224 6.83257 6.87428 6.90232 Alpha virt. eigenvalues -- 6.91891 6.97095 7.08518 7.18446 7.20656 Alpha virt. eigenvalues -- 7.22838 7.28154 23.60342 23.81773 23.86922 Alpha virt. eigenvalues -- 23.92764 23.97914 24.05289 24.08779 35.41685 Alpha virt. eigenvalues -- 49.88600 49.90715 49.93893 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.688581 -1.272823 1.222416 -3.035044 -0.605239 -4.280595 2 C -1.272823 6.294351 -0.276352 1.444605 -0.494192 0.160929 3 C 1.222416 -0.276352 6.252781 -1.680268 0.366303 -0.435374 4 C -3.035044 1.444605 -1.680268 11.376271 -1.107898 0.331505 5 C -0.605239 -0.494192 0.366303 -1.107898 10.952902 -4.051500 6 C -4.280595 0.160929 -0.435374 0.331505 -4.051500 15.828948 7 N -0.387389 0.067057 -0.011400 0.077544 0.005363 0.335895 8 O 0.267105 -0.015006 0.005547 -0.037525 -0.231196 -0.096361 9 O -0.015134 0.048531 -0.000821 -0.028657 0.076352 -0.106881 10 C 0.751306 -0.044872 0.112904 -0.865084 -0.234836 -0.736005 11 O 0.028132 -0.012252 0.078582 -0.196152 0.042664 -0.024858 12 H 0.030472 -0.005493 0.007459 -0.065282 -0.113113 0.033123 13 H 0.003775 0.015897 -0.052864 0.389215 -0.024075 0.011982 14 H 0.022351 -0.066923 0.428302 -0.074840 0.042261 -0.013669 15 H -0.035850 0.406067 -0.057057 0.000866 0.011744 0.014784 16 H 0.515704 -0.056311 0.024243 -0.006979 0.018280 -0.149767 7 8 9 10 11 12 1 C -0.387389 0.267105 -0.015134 0.751306 0.028132 0.030472 2 C 0.067057 -0.015006 0.048531 -0.044872 -0.012252 -0.005493 3 C -0.011400 0.005547 -0.000821 0.112904 0.078582 0.007459 4 C 0.077544 -0.037525 -0.028657 -0.865084 -0.196152 -0.065282 5 C 0.005363 -0.231196 0.076352 -0.234836 0.042664 -0.113113 6 C 0.335895 -0.096361 -0.106881 -0.736005 -0.024858 0.033123 7 N 6.845515 0.140617 0.295802 -0.253251 0.000480 0.010186 8 O 0.140617 7.921536 -0.038850 0.155366 0.002720 -0.010396 9 O 0.295802 -0.038850 7.914198 0.023953 0.000028 -0.001456 10 C -0.253251 0.155366 0.023953 6.049580 0.407132 0.476067 11 O 0.000480 0.002720 0.000028 0.407132 8.129800 -0.050446 12 H 0.010186 -0.010396 -0.001456 0.476067 -0.050446 0.532523 13 H 0.000024 0.000075 0.000026 -0.004761 0.009433 0.000305 14 H 0.000270 -0.000008 -0.000002 0.003059 0.000046 0.000017 15 H -0.000387 0.000043 0.000045 0.001351 0.000004 -0.000001 16 H 0.001838 -0.000663 0.003090 -0.000196 0.000014 -0.000000 13 14 15 16 1 C 0.003775 0.022351 -0.035850 0.515704 2 C 0.015897 -0.066923 0.406067 -0.056311 3 C -0.052864 0.428302 -0.057057 0.024243 4 C 0.389215 -0.074840 0.000866 -0.006979 5 C -0.024075 0.042261 0.011744 0.018280 6 C 0.011982 -0.013669 0.014784 -0.149767 7 N 0.000024 0.000270 -0.000387 0.001838 8 O 0.000075 -0.000008 0.000043 -0.000663 9 O 0.000026 -0.000002 0.000045 0.003090 10 C -0.004761 0.003059 0.001351 -0.000196 11 O 0.009433 0.000046 0.000004 0.000014 12 H 0.000305 0.000017 -0.000001 -0.000000 13 H 0.504610 -0.003559 -0.000266 0.000049 14 H -0.003559 0.550392 -0.003889 -0.000255 15 H -0.000266 -0.003889 0.548783 -0.004123 16 H 0.000049 -0.000255 -0.004123 0.503514 Mulliken charges: 1 1 C 0.102234 2 C -0.193213 3 C 0.015597 4 C -0.522275 5 C 1.346181 6 C -0.822156 7 N -0.128164 8 O -0.063005 9 O -0.170225 10 C 0.158286 11 O -0.415326 12 H 0.156035 13 H 0.150135 14 H 0.116448 15 H 0.117887 16 H 0.151562 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.253796 2 C -0.075326 3 C 0.132045 4 C -0.372140 5 C 1.346181 6 C -0.822156 7 N -0.128164 8 O -0.063005 9 O -0.170225 10 C 0.314321 11 O -0.415326 Electronic spatial extent (au): = 1705.3074 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3536 Y= -3.3097 Z= 0.5578 Tot= 5.4972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0444 YY= -67.1365 ZZ= -64.8851 XY= -9.7694 XZ= -0.9726 YZ= -1.6130 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6891 YY= -0.7811 ZZ= 1.4702 XY= -9.7694 XZ= -0.9726 YZ= -1.6130 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 48.6169 YYY= -49.0955 ZZZ= 0.3459 XYY= -7.8219 XXY= 1.7610 XXZ= 3.0557 XZZ= -8.6459 YZZ= 6.8333 YYZ= 4.6416 XYZ= 4.4621 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1149.6837 YYYY= -1039.6382 ZZZZ= -89.1340 XXXY= -37.1779 XXXZ= -10.6317 YYYX= -67.0780 YYYZ= 4.2676 ZZZX= -3.0364 ZZZY= 1.8083 XXYY= -348.4488 XXZZ= -215.0335 YYZZ= -182.7681 XXYZ= -8.9028 YYXZ= 0.5641 ZZXY= 6.6620 N-N= 5.515869481523D+02 E-N=-2.388408951821D+03 KE= 5.467876126299D+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 0.011155741 -0.002477385 0.004665882 2 6 0.023359348 0.000413609 -0.015154822 3 6 0.002336017 -0.000220752 -0.025559994 4 6 -0.025631788 -0.000730712 -0.007313089 5 6 0.011614955 0.003916203 -0.014057453 6 6 -0.012354949 -0.002759149 0.004347186 7 7 -0.045900418 -0.021130128 -0.070982888 8 8 -0.056320490 -0.026852052 0.033585603 9 8 0.093989322 0.054892234 0.076513871 10 6 0.061603553 -0.003048391 0.065587971 11 8 -0.071686945 0.000691112 -0.040134306 12 1 0.000051101 -0.002254214 0.003932775 13 1 -0.003032295 -0.000317835 -0.006803636 14 1 0.000393681 0.000170594 -0.005299360 15 1 0.004169479 0.000340414 -0.004225827 16 1 0.006253686 -0.000633547 0.000898087 ------------------------------------------------------------------- Cartesian Forces: Max 0.093989322 RMS 0.031680550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.132517898 RMS 0.024070422 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.01273 Eigenvalues --- 0.01314 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22492 0.24485 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.28519 0.30367 0.34570 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38497 Eigenvalues --- 0.38661 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.74643 0.80350 RFO step: Lambda=-8.63484330D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.09346373 RMS(Int)= 0.00392569 Iteration 2 RMS(Cart)= 0.00521989 RMS(Int)= 0.00013851 Iteration 3 RMS(Cart)= 0.00002402 RMS(Int)= 0.00013771 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69192 -0.03488 0.00000 -0.04792 -0.04794 2.64397 R2 2.69191 -0.03237 0.00000 -0.04380 -0.04383 2.64808 R3 2.05980 -0.00587 0.00000 -0.00929 -0.00929 2.05051 R4 2.69192 -0.02896 0.00000 -0.04020 -0.04020 2.65172 R5 2.05980 -0.00572 0.00000 -0.00906 -0.00906 2.05074 R6 2.69192 -0.03125 0.00000 -0.04301 -0.04298 2.64894 R7 2.05980 -0.00530 0.00000 -0.00839 -0.00839 2.05141 R8 2.69191 -0.02948 0.00000 -0.03990 -0.03987 2.65204 R9 2.05980 -0.00603 0.00000 -0.00955 -0.00955 2.05026 R10 2.69192 -0.00696 0.00000 -0.00880 -0.00881 2.68311 R11 2.91018 -0.02338 0.00000 -0.04330 -0.04330 2.86688 R12 2.87238 -0.03912 0.00000 -0.06901 -0.06901 2.80337 R13 2.37728 -0.07066 0.00000 -0.05464 -0.05464 2.32264 R14 2.79679 -0.13252 0.00000 -0.21105 -0.21105 2.58575 R15 2.40940 -0.08215 0.00000 -0.06788 -0.06788 2.34153 R16 2.05980 -0.00393 0.00000 -0.00623 -0.00623 2.05358 A1 2.09440 -0.00187 0.00000 -0.00431 -0.00438 2.09001 A2 2.09439 0.00335 0.00000 0.00891 0.00894 2.10333 A3 2.09440 -0.00148 0.00000 -0.00460 -0.00457 2.08982 A4 2.09439 0.00090 0.00000 0.00009 0.00007 2.09446 A5 2.09440 -0.00207 0.00000 -0.00457 -0.00456 2.08983 A6 2.09440 0.00117 0.00000 0.00448 0.00449 2.09889 A7 2.09440 0.00220 0.00000 0.00294 0.00298 2.09738 A8 2.09439 -0.00070 0.00000 -0.00034 -0.00036 2.09403 A9 2.09440 -0.00151 0.00000 -0.00261 -0.00263 2.09177 A10 2.09439 0.00603 0.00000 0.01327 0.01332 2.10772 A11 2.09439 0.00149 0.00000 0.00596 0.00592 2.10032 A12 2.09440 -0.00752 0.00000 -0.01922 -0.01926 2.07514 A13 2.09439 -0.01428 0.00000 -0.02783 -0.02784 2.06656 A14 2.09439 -0.02395 0.00000 -0.04969 -0.04972 2.04468 A15 2.09440 0.03823 0.00000 0.07752 0.07747 2.17186 A16 2.09440 0.00703 0.00000 0.01584 0.01580 2.11019 A17 2.09440 -0.03340 0.00000 -0.06906 -0.06904 2.02536 A18 2.09439 0.02637 0.00000 0.05322 0.05324 2.14764 A19 2.09440 0.01423 0.00000 0.02911 0.02883 2.12322 A20 2.09439 -0.02368 0.00000 -0.04843 -0.04872 2.04567 A21 2.09440 0.00944 0.00000 0.01932 0.01903 2.11342 A22 2.09440 -0.00178 0.00000 -0.00399 -0.00401 2.09039 A23 2.09440 0.00094 0.00000 0.00214 0.00213 2.09652 A24 2.09439 0.00084 0.00000 0.00185 0.00184 2.09623 D1 -0.00000 -0.00076 0.00000 -0.00508 -0.00496 -0.00496 D2 -3.14159 -0.00079 0.00000 -0.00523 -0.00517 3.13643 D3 3.14159 0.00010 0.00000 0.00052 0.00059 -3.14100 D4 0.00000 0.00006 0.00000 0.00037 0.00038 0.00038 D5 0.00000 0.00167 0.00000 0.01096 0.01091 0.01091 D6 3.14159 0.00132 0.00000 0.00862 0.00856 -3.13303 D7 -3.14159 0.00081 0.00000 0.00536 0.00540 -3.13619 D8 -0.00000 0.00047 0.00000 0.00301 0.00305 0.00305 D9 0.00000 -0.00039 0.00000 -0.00254 -0.00249 -0.00249 D10 3.14159 0.00019 0.00000 0.00138 0.00130 -3.14029 D11 3.14159 -0.00035 0.00000 -0.00238 -0.00228 3.13931 D12 -0.00000 0.00023 0.00000 0.00153 0.00151 0.00151 D13 -0.00000 0.00063 0.00000 0.00427 0.00411 0.00411 D14 3.14159 0.00127 0.00000 0.00848 0.00827 -3.13332 D15 -3.14159 0.00004 0.00000 0.00036 0.00032 -3.14127 D16 0.00000 0.00068 0.00000 0.00456 0.00449 0.00449 D17 0.00000 0.00029 0.00000 0.00160 0.00169 0.00169 D18 3.14159 0.00238 0.00000 0.01609 0.01552 -3.12607 D19 -3.14159 -0.00035 0.00000 -0.00260 -0.00242 3.13918 D20 -0.00000 0.00174 0.00000 0.01188 0.01141 0.01141 D21 -0.00000 -0.00143 0.00000 -0.00922 -0.00923 -0.00923 D22 3.14159 -0.00109 0.00000 -0.00688 -0.00670 3.13489 D23 -3.14159 -0.00352 0.00000 -0.02370 -0.02415 3.11745 D24 0.00000 -0.00318 0.00000 -0.02136 -0.02162 -0.02162 D25 -0.00000 -0.00177 0.00000 -0.01284 -0.01297 -0.01297 D26 -3.14159 -0.00306 0.00000 -0.02283 -0.02296 3.11863 D27 3.14159 0.00032 0.00000 0.00165 0.00178 -3.13981 D28 -0.00000 -0.00096 0.00000 -0.00835 -0.00821 -0.00821 D29 2.61799 -0.00488 0.00000 -0.03803 -0.03799 2.58000 D30 -0.52360 0.00083 0.00000 0.00629 0.00632 -0.51728 D31 -0.52360 -0.00522 0.00000 -0.04038 -0.04040 -0.56400 D32 2.61799 0.00049 0.00000 0.00395 0.00391 2.62190 Item Value Threshold Converged? Maximum Force 0.132518 0.000450 NO RMS Force 0.024070 0.000300 NO Maximum Displacement 0.389231 0.001800 NO RMS Displacement 0.092123 0.001200 NO Predicted change in Energy=-4.310919D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032454 -0.010809 -0.031502 2 6 0 0.030862 -0.007738 1.367623 3 6 0 1.245220 0.002037 2.070682 4 6 0 2.462093 0.005729 1.374889 5 6 0 2.486665 0.004701 -0.028295 6 6 0 1.249784 0.001943 -0.725475 7 7 0 1.155514 0.008977 -2.205941 8 8 0 1.994106 0.576103 -2.902925 9 8 0 0.064735 -0.598083 -2.766278 10 6 0 3.848391 -0.012027 -0.696853 11 8 0 4.874702 -0.010058 -0.002585 12 1 0 3.923549 -0.035081 -1.780711 13 1 0 3.402631 0.005540 1.915722 14 1 0 1.243529 0.003197 3.156240 15 1 0 -0.912009 -0.012747 1.904872 16 1 0 -0.901725 -0.017800 -0.583472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399130 0.000000 3 C 2.426962 1.403229 0.000000 4 C 2.807375 2.431279 1.401757 0.000000 5 C 2.454261 2.824838 2.438627 1.403400 0.000000 6 C 1.401303 2.422173 2.796161 2.425126 1.419839 7 N 2.447415 3.746396 4.277570 3.811758 2.552278 8 O 3.526699 4.736325 5.062327 4.340971 2.971971 9 O 2.797308 4.175978 5.014965 4.822984 3.704813 10 C 3.873509 4.340001 3.799467 2.492840 1.517086 11 O 4.842334 5.033911 4.179920 2.778195 2.388222 12 H 4.266255 5.006572 4.691274 3.477834 2.266535 13 H 3.892305 3.416052 2.162972 1.084948 2.149000 14 H 3.410073 2.160979 1.085560 2.158267 3.418575 15 H 2.154427 1.085203 2.163642 3.415521 3.910041 16 H 1.085085 2.162543 3.413840 3.892429 3.433644 6 7 8 9 10 6 C 0.000000 7 N 1.483481 0.000000 8 O 2.371701 1.229087 0.000000 9 O 2.435005 1.368319 2.262710 0.000000 10 C 2.598803 3.086969 2.941263 4.352245 0.000000 11 O 3.696316 4.322904 4.129575 5.578490 1.239082 12 H 2.874703 2.800853 2.314230 4.022282 1.086705 13 H 3.407446 4.694428 5.052608 5.781612 2.650389 14 H 3.881720 5.362907 6.132297 6.068551 4.651007 15 H 3.404744 4.601511 5.648641 4.807940 5.424977 16 H 2.156280 2.620182 3.757448 2.456708 4.751473 11 12 13 14 15 11 O 0.000000 12 H 2.016693 0.000000 13 H 2.418086 3.733179 0.000000 14 H 4.812876 5.617603 2.490103 0.000000 15 H 6.092981 6.080019 4.314692 2.492492 0.000000 16 H 5.805566 4.971614 4.977348 4.311380 2.488370 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 -0.363491 -1.756539 0.078032 2 6 0 0.897187 -2.363301 0.087823 3 6 0 2.056328 -1.573690 0.043556 4 6 0 1.955387 -0.176739 -0.013554 5 6 0 0.701021 0.452561 -0.022409 6 6 0 -0.462446 -0.359561 0.029960 7 7 0 -1.837747 0.196536 0.034404 8 8 0 -2.094247 1.278549 0.557960 9 8 0 -2.824435 -0.570232 -0.523099 10 6 0 0.686948 1.967242 -0.106631 11 8 0 1.756713 2.590989 -0.149854 12 1 0 -0.258023 2.502919 -0.138360 13 1 0 2.849701 0.436080 -0.055609 14 1 0 3.034249 -2.044931 0.049952 15 1 0 0.973675 -3.444986 0.129919 16 1 0 -1.265211 -2.359133 0.112562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3972961 1.1309154 0.6410944 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 561.4101089253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 1.46D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261973/Gau-96445.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.991524 -0.000638 0.006328 0.129765 Ang= -14.93 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) = -550.214728436 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0049 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 0.003015458 -0.000872738 0.002972930 2 6 0.009741482 0.000504126 -0.004292305 3 6 0.001060243 -0.000246638 -0.009475701 4 6 -0.013498641 -0.000562661 0.000218438 5 6 0.003423439 0.003050189 -0.012737366 6 6 -0.004132172 -0.002647789 0.002772785 7 7 -0.063091502 -0.028700807 -0.052712945 8 8 -0.012395284 -0.011902029 0.022169444 9 8 0.079780321 0.042833504 0.049573077 10 6 0.027050027 -0.001125201 0.038538018 11 8 -0.032760979 0.000459184 -0.025066028 12 1 -0.003060263 -0.000313646 -0.004863684 13 1 -0.000777531 -0.000315628 -0.003637840 14 1 0.000255120 0.000106226 -0.001915521 15 1 0.001452659 0.000265973 -0.001471495 16 1 0.003937624 -0.000532066 -0.000071807 ------------------------------------------------------------------- Cartesian Forces: Max 0.079780321 RMS 0.022191665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102902186 RMS 0.014396821 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.54D-02 DEPred=-4.31D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.2855D-01 Trust test= 1.05D+00 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00238 0.00248 0.01274 Eigenvalues --- 0.01313 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01781 0.15389 0.16000 Eigenvalues --- 0.16000 0.16000 0.16024 0.17267 0.22002 Eigenvalues --- 0.22166 0.22513 0.24555 0.24998 0.25000 Eigenvalues --- 0.25412 0.28596 0.30276 0.33588 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.35592 0.38411 Eigenvalues --- 0.39269 0.41623 0.41790 0.41790 0.49940 Eigenvalues --- 0.74412 0.83351 RFO step: Lambda=-4.23022218D-02 EMin= 2.31458683D-03 Quartic linear search produced a step of 0.87142. Iteration 1 RMS(Cart)= 0.09752392 RMS(Int)= 0.03639517 Iteration 2 RMS(Cart)= 0.02317132 RMS(Int)= 0.01257937 Iteration 3 RMS(Cart)= 0.01169849 RMS(Int)= 0.00197049 Iteration 4 RMS(Cart)= 0.00001083 RMS(Int)= 0.00197047 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00197047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64397 -0.01102 -0.04178 -0.00880 -0.05060 2.59337 R2 2.64808 -0.01227 -0.03820 -0.01731 -0.05547 2.59261 R3 2.05051 -0.00335 -0.00809 -0.00844 -0.01653 2.03399 R4 2.65172 -0.01012 -0.03503 -0.01051 -0.04559 2.60613 R5 2.05074 -0.00199 -0.00790 -0.00229 -0.01019 2.04055 R6 2.64894 -0.01169 -0.03745 -0.01512 -0.05261 2.59633 R7 2.05141 -0.00192 -0.00731 -0.00245 -0.00977 2.04164 R8 2.65204 -0.00948 -0.03475 -0.00924 -0.04396 2.60808 R9 2.05026 -0.00249 -0.00832 -0.00423 -0.01254 2.03771 R10 2.68311 -0.01513 -0.00768 -0.05406 -0.06168 2.62143 R11 2.86688 -0.01166 -0.03773 -0.02837 -0.06610 2.80077 R12 2.80337 -0.01925 -0.06014 -0.04482 -0.10496 2.69841 R13 2.32264 -0.02652 -0.04761 -0.02534 -0.07295 2.24969 R14 2.58575 -0.10290 -0.18391 -0.31876 -0.50267 2.08308 R15 2.34153 -0.04118 -0.05915 -0.05474 -0.11389 2.22764 R16 2.05358 0.00465 -0.00543 0.02639 0.02097 2.07454 A1 2.09001 -0.00290 -0.00382 -0.01529 -0.01912 2.07089 A2 2.10333 0.00356 0.00779 0.01923 0.02701 2.13034 A3 2.08982 -0.00067 -0.00398 -0.00389 -0.00788 2.08195 A4 2.09446 -0.00020 0.00006 0.00066 0.00063 2.09509 A5 2.08983 -0.00047 -0.00398 -0.00049 -0.00443 2.08541 A6 2.09889 0.00067 0.00392 -0.00017 0.00379 2.10268 A7 2.09738 -0.00002 0.00260 -0.00118 0.00131 2.09869 A8 2.09403 0.00027 -0.00031 0.00168 0.00141 2.09544 A9 2.09177 -0.00025 -0.00229 -0.00046 -0.00271 2.08905 A10 2.10772 0.00137 0.01161 -0.00315 0.00843 2.11615 A11 2.10032 0.00215 0.00516 0.01320 0.01837 2.11868 A12 2.07514 -0.00352 -0.01678 -0.01001 -0.02679 2.04835 A13 2.06656 -0.00416 -0.02426 -0.00247 -0.02671 2.03985 A14 2.04468 0.00283 -0.04333 0.06255 0.01916 2.06383 A15 2.17186 0.00132 0.06751 -0.05980 0.00763 2.17949 A16 2.11019 0.00592 0.01376 0.02164 0.03545 2.14564 A17 2.02536 0.00192 -0.06016 0.07381 0.01357 2.03893 A18 2.14764 -0.00784 0.04640 -0.09541 -0.04909 2.09855 A19 2.12322 -0.00650 0.02512 -0.06282 -0.04718 2.07604 A20 2.04567 -0.00730 -0.04246 0.00114 -0.05082 1.99485 A21 2.11342 0.01391 0.01658 0.07269 0.07955 2.19298 A22 2.09039 0.00606 -0.00349 0.04584 0.04209 2.13247 A23 2.09652 -0.00651 0.00185 -0.05410 -0.05250 2.04402 A24 2.09623 0.00045 0.00160 0.00869 0.01003 2.10626 D1 -0.00496 -0.00036 -0.00432 0.00241 -0.00187 -0.00683 D2 3.13643 -0.00026 -0.00450 0.00594 0.00145 3.13788 D3 -3.14100 -0.00022 0.00052 -0.00830 -0.00780 3.13438 D4 0.00038 -0.00012 0.00033 -0.00478 -0.00448 -0.00410 D5 0.01091 0.00032 0.00951 -0.02076 -0.01149 -0.00058 D6 -3.13303 0.00060 0.00746 -0.00405 0.00366 -3.12938 D7 -3.13619 0.00019 0.00471 -0.01005 -0.00561 3.14139 D8 0.00305 0.00047 0.00266 0.00666 0.00954 0.01259 D9 -0.00249 0.00013 -0.00217 0.01025 0.00807 0.00558 D10 -3.14029 0.00016 0.00113 0.00109 0.00217 -3.13812 D11 3.13931 0.00003 -0.00199 0.00670 0.00472 -3.13916 D12 0.00151 0.00006 0.00131 -0.00246 -0.00118 0.00032 D13 0.00411 0.00022 0.00358 -0.00441 -0.00086 0.00325 D14 -3.13332 0.00025 0.00721 -0.01493 -0.00782 -3.14115 D15 -3.14127 0.00019 0.00028 0.00475 0.00503 -3.13624 D16 0.00449 0.00022 0.00391 -0.00577 -0.00194 0.00255 D17 0.00169 -0.00031 0.00147 -0.01358 -0.01187 -0.01019 D18 -3.12607 0.00025 0.01352 -0.03476 -0.02156 3.13555 D19 3.13918 -0.00033 -0.00211 -0.00316 -0.00508 3.13410 D20 0.01141 0.00023 0.00995 -0.02434 -0.01477 -0.00335 D21 -0.00923 0.00002 -0.00804 0.02615 0.01819 0.00896 D22 3.13489 -0.00030 -0.00584 0.00799 0.00245 3.13734 D23 3.11745 -0.00057 -0.02104 0.05009 0.02866 -3.13708 D24 -0.02162 -0.00089 -0.01884 0.03193 0.01292 -0.00870 D25 -0.01297 -0.00089 -0.01130 0.00844 -0.00290 -0.01587 D26 3.11863 -0.00052 -0.02001 0.05831 0.03825 -3.12631 D27 -3.13981 -0.00024 0.00155 -0.01474 -0.01315 3.13022 D28 -0.00821 0.00013 -0.00716 0.03513 0.02801 0.01979 D29 2.58000 0.00205 -0.03311 0.21873 0.18485 2.76485 D30 -0.51728 -0.00109 0.00550 -0.06413 -0.05751 -0.57479 D31 -0.56400 0.00237 -0.03521 0.23601 0.19969 -0.36431 D32 2.62190 -0.00078 0.00340 -0.04684 -0.04267 2.57923 Item Value Threshold Converged? Maximum Force 0.102902 0.000450 NO RMS Force 0.014397 0.000300 NO Maximum Displacement 0.464857 0.001800 NO RMS Displacement 0.116266 0.001200 NO Predicted change in Energy=-4.442219D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030391 0.000252 -0.032785 2 6 0 0.039891 -0.002304 1.339534 3 6 0 1.238469 -0.011952 2.021621 4 6 0 2.426996 -0.012420 1.332381 5 6 0 2.454409 0.000487 -0.047421 6 6 0 1.229743 0.001262 -0.698969 7 7 0 1.174274 0.019497 -2.125714 8 8 0 2.122172 0.404609 -2.734344 9 8 0 0.310727 -0.516119 -2.552923 10 6 0 3.773671 0.007007 -0.722803 11 8 0 4.787140 0.017372 -0.120825 12 1 0 3.773781 0.032208 -1.820315 13 1 0 3.374629 -0.020295 1.846853 14 1 0 1.246302 -0.017211 3.101970 15 1 0 -0.896359 0.000364 1.877511 16 1 0 -0.885735 0.001129 -0.597779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372354 0.000000 3 C 2.383314 1.379103 0.000000 4 C 2.758180 2.387137 1.373918 0.000000 5 C 2.424062 2.784519 2.399916 1.380134 0.000000 6 C 1.371950 2.360350 2.720636 2.357962 1.387199 7 N 2.385202 3.646264 4.147951 3.678145 2.440985 8 O 3.440563 4.593251 4.855271 4.099400 2.737381 9 O 2.587725 3.935553 4.694820 4.452852 3.337633 10 C 3.806352 4.265493 3.736237 2.457171 1.482105 11 O 4.757595 4.966831 4.145359 2.771818 2.333947 12 H 4.148404 4.891602 4.603284 3.428602 2.210182 13 H 3.836326 3.373155 2.143314 1.078310 2.106065 14 H 3.362356 2.135844 1.080390 2.127324 3.373203 15 H 2.123228 1.079811 2.139722 3.367792 3.864325 16 H 1.076339 2.147085 3.372487 3.834043 3.385181 6 7 8 9 10 6 C 0.000000 7 N 1.427939 0.000000 8 O 2.258732 1.190484 0.000000 9 O 2.132937 1.102318 2.040095 0.000000 10 C 2.544046 2.953842 2.632838 3.951579 0.000000 11 O 3.604107 4.131875 3.752665 5.122303 1.178815 12 H 2.780379 2.617417 1.924044 3.581916 1.097801 13 H 3.328996 4.541414 4.768287 5.384363 2.600598 14 H 3.801020 5.228309 5.916726 5.753436 4.584437 15 H 3.340443 4.507072 5.526677 4.620883 5.345171 16 H 2.117896 2.564870 3.711497 2.349820 4.661086 11 12 13 14 15 11 O 0.000000 12 H 1.978732 0.000000 13 H 2.422470 3.689200 0.000000 14 H 4.788020 5.533487 2.470851 0.000000 15 H 6.024600 5.956941 4.271149 2.467915 0.000000 16 H 5.692913 4.817328 4.911964 4.270136 2.475313 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 0.232644 -1.791642 0.083054 2 6 0 1.598993 -1.919712 0.076341 3 6 0 2.397348 -0.796915 0.014055 4 6 0 1.830332 0.453585 -0.034879 5 6 0 0.460298 0.619532 -0.019368 6 6 0 -0.310340 -0.532629 0.035075 7 7 0 -1.735325 -0.444150 0.059548 8 8 0 -2.243496 0.575218 0.405820 9 8 0 -2.250403 -1.282251 -0.437830 10 6 0 -0.079817 1.998899 -0.066898 11 8 0 0.620475 2.946541 -0.101127 12 1 0 -1.171623 2.109955 -0.038719 13 1 0 2.436852 1.343777 -0.084303 14 1 0 3.473010 -0.897520 0.005512 15 1 0 2.040730 -2.904186 0.117199 16 1 0 -0.421044 -2.645747 0.124290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4466961 1.3112094 0.6996039 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 587.8234057885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 1.23D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261973/Gau-96445.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.985290 -0.001807 0.000378 -0.170881 Ang= -19.68 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) = -550.194941602 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 2.0012 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 -0.006941638 -0.000508387 -0.001736540 2 6 -0.011299351 -0.000520217 0.007496846 3 6 0.000760394 0.000084324 0.012023033 4 6 0.009407164 -0.001917601 0.007722137 5 6 -0.005024570 0.002944405 -0.000304896 6 6 0.013515232 0.017851012 0.025635945 7 7 0.130869853 0.051110383 0.093919682 8 8 0.049887736 0.043567421 -0.042328672 9 8 -0.203865664 -0.109144565 -0.111606147 10 6 -0.024080482 0.000601885 -0.034529867 11 8 0.047507805 -0.000089280 0.033456614 12 1 0.001792975 -0.003980335 0.004568663 13 1 0.002709798 -0.000441502 0.002309334 14 1 -0.000269506 0.000204008 0.002135450 15 1 -0.001807973 0.000324377 0.001780338 16 1 -0.003161773 -0.000085927 -0.000541920 ------------------------------------------------------------------- Cartesian Forces: Max 0.203865664 RMS 0.047349913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.255993613 RMS 0.034700280 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.98D-02 DEPred=-4.44D-02 R=-4.45D-01 Trust test=-4.45D-01 RLast= 6.41D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00239 0.00245 0.00596 0.01267 Eigenvalues --- 0.01331 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01794 0.15963 0.16000 Eigenvalues --- 0.16000 0.16000 0.16028 0.21973 0.22009 Eigenvalues --- 0.22497 0.24384 0.24614 0.24999 0.25103 Eigenvalues --- 0.28515 0.30214 0.33579 0.34779 0.34813 Eigenvalues --- 0.34813 0.34813 0.35565 0.38292 0.39129 Eigenvalues --- 0.41560 0.41777 0.41790 0.48946 0.67604 Eigenvalues --- 0.74107 0.88203 RFO step: Lambda=-1.90866297D-02 EMin= 2.35279893D-03 Quartic linear search produced a step of -0.51976. Iteration 1 RMS(Cart)= 0.10206137 RMS(Int)= 0.04485309 Iteration 2 RMS(Cart)= 0.04417572 RMS(Int)= 0.01010737 Iteration 3 RMS(Cart)= 0.01213855 RMS(Int)= 0.00308102 Iteration 4 RMS(Cart)= 0.00036513 RMS(Int)= 0.00306223 Iteration 5 RMS(Cart)= 0.00000474 RMS(Int)= 0.00306223 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.00306223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59337 0.01416 0.02630 -0.01257 0.01374 2.60711 R2 2.59261 0.02012 0.02883 -0.00671 0.02213 2.61474 R3 2.03399 0.00298 0.00859 -0.00519 0.00340 2.03739 R4 2.60613 0.00836 0.02370 -0.01611 0.00761 2.61373 R5 2.04055 0.00246 0.00530 -0.00298 0.00232 2.04286 R6 2.59633 0.01010 0.02734 -0.01720 0.01014 2.60647 R7 2.04164 0.00213 0.00508 -0.00308 0.00199 2.04363 R8 2.60808 0.01917 0.02285 -0.00291 0.01991 2.62798 R9 2.03771 0.00349 0.00652 -0.00281 0.00371 2.04142 R10 2.62143 0.03349 0.03206 0.01078 0.04284 2.66427 R11 2.80077 0.02084 0.03436 -0.01035 0.02401 2.82478 R12 2.69841 0.06068 0.05455 0.02311 0.07766 2.77608 R13 2.24969 0.07546 0.03792 0.01678 0.05469 2.30438 R14 2.08308 0.25599 0.26127 0.06447 0.32574 2.40881 R15 2.22764 0.05793 0.05919 -0.00444 0.05476 2.28239 R16 2.07454 -0.00466 -0.01090 0.00241 -0.00849 2.06605 A1 2.07089 0.00999 0.00994 0.00655 0.01645 2.08734 A2 2.13034 -0.00622 -0.01404 0.00921 -0.00481 2.12553 A3 2.08195 -0.00378 0.00409 -0.01577 -0.01165 2.07030 A4 2.09509 0.00020 -0.00033 -0.00161 -0.00201 2.09309 A5 2.08541 0.00055 0.00230 -0.00195 0.00038 2.08578 A6 2.10268 -0.00076 -0.00197 0.00353 0.00158 2.10426 A7 2.09869 -0.00113 -0.00068 -0.00369 -0.00445 2.09424 A8 2.09544 0.00028 -0.00073 0.00302 0.00231 2.09775 A9 2.08905 0.00086 0.00141 0.00066 0.00210 2.09115 A10 2.11615 0.00651 -0.00438 0.01972 0.01520 2.13134 A11 2.11868 -0.00400 -0.00955 0.00941 -0.00009 2.11860 A12 2.04835 -0.00250 0.01392 -0.02917 -0.01519 2.03316 A13 2.03985 -0.00151 0.01388 -0.02202 -0.00823 2.03163 A14 2.06383 -0.02661 -0.00996 -0.04559 -0.05551 2.00832 A15 2.17949 0.02810 -0.00397 0.06758 0.06361 2.24310 A16 2.14564 -0.01406 -0.01842 0.00059 -0.01806 2.12757 A17 2.03893 -0.02153 -0.00705 -0.04423 -0.05140 1.98752 A18 2.09855 0.03560 0.02551 0.04310 0.06831 2.16686 A19 2.07604 0.00045 0.02452 -0.05211 -0.04059 2.03545 A20 1.99485 0.01819 0.02642 -0.03911 -0.02587 1.96898 A21 2.19298 -0.01111 -0.04135 -0.00276 -0.05980 2.13317 A22 2.13247 -0.00791 -0.02188 0.00921 -0.01456 2.11791 A23 2.04402 0.00590 0.02729 -0.02652 -0.00113 2.04289 A24 2.10626 0.00212 -0.00521 0.01353 0.00640 2.11266 D1 -0.00683 -0.00048 0.00097 -0.01599 -0.01516 -0.02198 D2 3.13788 -0.00060 -0.00076 -0.00666 -0.00729 3.13059 D3 3.13438 0.00011 0.00405 -0.02401 -0.02051 3.11387 D4 -0.00410 -0.00001 0.00233 -0.01469 -0.01265 -0.01674 D5 -0.00058 0.00114 0.00597 -0.01893 -0.01278 -0.01336 D6 -3.12938 0.00026 -0.00190 0.02950 0.02567 -3.10370 D7 3.14139 0.00056 0.00292 -0.01113 -0.00760 3.13379 D8 0.01259 -0.00031 -0.00496 0.03730 0.03085 0.04344 D9 0.00558 -0.00040 -0.00419 0.02083 0.01690 0.02248 D10 -3.13812 0.00013 -0.00113 0.01024 0.00921 -3.12892 D11 -3.13916 -0.00028 -0.00245 0.01140 0.00895 -3.13021 D12 0.00032 0.00025 0.00061 0.00081 0.00126 0.00158 D13 0.00325 0.00069 0.00045 0.00920 0.00965 0.01289 D14 -3.14115 0.00114 0.00407 -0.00537 -0.00172 3.14032 D15 -3.13624 0.00016 -0.00261 0.01975 0.01731 -3.11893 D16 0.00255 0.00061 0.00101 0.00518 0.00594 0.00849 D17 -0.01019 -0.00009 0.00617 -0.04154 -0.03570 -0.04588 D18 3.13555 0.00202 0.01121 -0.03346 -0.02343 3.11212 D19 3.13410 -0.00052 0.00264 -0.02759 -0.02487 3.10922 D20 -0.00335 0.00158 0.00767 -0.01951 -0.01261 -0.01596 D21 0.00896 -0.00090 -0.00945 0.04699 0.03723 0.04619 D22 3.13734 -0.00041 -0.00127 -0.00366 -0.00618 3.13116 D23 -3.13708 -0.00331 -0.01490 0.03799 0.02268 -3.11440 D24 -0.00870 -0.00282 -0.00671 -0.01266 -0.02073 -0.02944 D25 -0.01587 -0.00065 0.00151 -0.04848 -0.04680 -0.06267 D26 -3.12631 -0.00473 -0.01988 0.08993 0.06997 -3.05634 D27 3.13022 0.00173 0.00683 -0.03943 -0.03252 3.09771 D28 0.01979 -0.00235 -0.01456 0.09898 0.08425 0.10405 D29 2.76485 -0.02194 -0.09608 0.52333 0.42307 -3.09526 D30 -0.57479 0.01482 0.02989 0.04795 0.08152 -0.49328 D31 -0.36431 -0.02242 -0.10379 0.57068 0.46322 0.09891 D32 2.57923 0.01435 0.02218 0.09530 0.12166 2.70089 Item Value Threshold Converged? Maximum Force 0.255994 0.000450 NO RMS Force 0.034700 0.000300 NO Maximum Displacement 0.685471 0.001800 NO RMS Displacement 0.138506 0.001200 NO Predicted change in Energy=-3.108195D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040813 0.016528 -0.040198 2 6 0 0.049124 -0.000267 1.339298 3 6 0 1.251534 -0.041556 2.021611 4 6 0 2.440968 -0.039040 1.323282 5 6 0 2.482818 0.019316 -0.065530 6 6 0 1.239792 0.018282 -0.730825 7 7 0 1.085363 0.087745 -2.190071 8 8 0 2.109295 0.041873 -2.850720 9 8 0 -0.009038 -0.424296 -2.596194 10 6 0 3.855240 0.053012 -0.656951 11 8 0 4.839609 0.094885 0.041635 12 1 0 3.926753 0.181777 -1.740291 13 1 0 3.392831 -0.069594 1.833202 14 1 0 1.262804 -0.066704 3.102705 15 1 0 -0.888349 0.008739 1.877540 16 1 0 -0.879054 0.023186 -0.602504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379623 0.000000 3 C 2.391710 1.383129 0.000000 4 C 2.760962 2.392212 1.379284 0.000000 5 C 2.442139 2.810124 2.424031 1.390668 0.000000 6 C 1.383661 2.388188 2.753111 2.380224 1.409870 7 N 2.391257 3.679399 4.216942 3.767943 2.543863 8 O 3.489741 4.669297 4.947962 4.187941 2.810215 9 O 2.594210 3.958697 4.802047 4.638237 3.579161 10 C 3.864139 4.298182 3.736700 2.435151 1.494809 11 O 4.800133 4.964044 4.100391 2.722872 2.360436 12 H 4.244780 4.955101 4.621535 3.412008 2.217243 13 H 3.840972 3.380699 2.149753 1.080275 2.107418 14 H 3.373134 2.141737 1.081445 2.134287 3.396108 15 H 2.130991 1.081037 2.145317 3.375476 3.891068 16 H 1.078140 2.152361 3.380765 3.838629 3.404488 6 7 8 9 10 6 C 0.000000 7 N 1.469038 0.000000 8 O 2.291408 1.219425 0.000000 9 O 2.288024 1.274690 2.183902 0.000000 10 C 2.616722 3.166052 2.803761 4.349842 0.000000 11 O 3.682560 4.367485 3.977832 5.544102 1.207790 12 H 2.874981 2.878306 2.134428 4.073125 1.093308 13 H 3.349258 4.640677 4.857882 5.596255 2.535688 14 H 3.834540 5.298001 6.014283 5.850034 4.568376 15 H 3.366399 4.521862 5.598519 4.579848 5.378405 16 H 2.122733 2.526553 3.739659 2.220804 4.734701 11 12 13 14 15 11 O 0.000000 12 H 2.004025 0.000000 13 H 2.308665 3.621894 0.000000 14 H 4.710604 5.532900 2.479649 0.000000 15 H 6.015602 6.025269 4.282126 2.476728 0.000000 16 H 5.755272 4.941204 4.918360 4.280678 2.480103 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 -0.653862 -1.649550 0.103398 2 6 0 0.480441 -2.433824 0.062986 3 6 0 1.725723 -1.841128 -0.042040 4 6 0 1.834141 -0.466621 -0.079451 5 6 0 0.722511 0.365156 0.000454 6 6 0 -0.533703 -0.271660 0.064681 7 7 0 -1.814894 0.440012 0.165401 8 8 0 -1.772160 1.656113 0.086213 9 8 0 -2.793540 -0.236881 -0.291657 10 6 0 1.024409 1.829074 -0.015570 11 8 0 2.161507 2.236017 -0.028320 12 1 0 0.182744 2.511896 0.128223 13 1 0 2.795266 0.019949 -0.159953 14 1 0 2.616918 -2.452168 -0.085890 15 1 0 0.385454 -3.509912 0.103654 16 1 0 -1.640528 -2.080510 0.159523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4514871 1.1969007 0.6598942 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.1415658817 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 1.37D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/261973/Gau-96445.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.996746 0.003062 0.000599 0.080542 Ang= 9.25 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.968235 0.004244 -0.000154 0.250008 Ang= 28.96 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) = -550.211780969 A.U. after 16 cycles NFock= 16 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 -0.001379581 0.002034930 0.002840978 2 6 -0.006208221 -0.002497047 0.002959662 3 6 0.000679245 0.000755542 0.006552826 4 6 0.003048172 -0.001102231 0.002989023 5 6 -0.006551862 -0.004089397 -0.002915041 6 6 -0.001709953 0.026208432 0.007940437 7 7 -0.018147575 -0.097346537 -0.002968993 8 8 0.000630462 0.029233472 -0.014845337 9 8 0.024386168 0.041159979 -0.001594262 10 6 0.000916275 0.016900782 -0.006871288 11 8 0.003882443 -0.005668094 0.002335199 12 1 0.001361348 -0.006200305 -0.000907869 13 1 0.000813008 -0.000165596 0.001553071 14 1 0.000025719 0.000006918 0.001302957 15 1 -0.001096128 -0.000158106 0.000974063 16 1 -0.000649521 0.000927257 0.000654574 ------------------------------------------------------------------- Cartesian Forces: Max 0.097346537 RMS 0.017422127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036963029 RMS 0.010611457 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 2 DE= 2.95D-03 DEPred=-3.11D-02 R=-9.48D-02 Trust test=-9.48D-02 RLast= 9.69D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51969. Iteration 1 RMS(Cart)= 0.06044392 RMS(Int)= 0.02283442 Iteration 2 RMS(Cart)= 0.02840475 RMS(Int)= 0.00349937 Iteration 3 RMS(Cart)= 0.00177066 RMS(Int)= 0.00301444 Iteration 4 RMS(Cart)= 0.00000402 RMS(Int)= 0.00301444 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00301444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60711 0.00727 0.01916 0.00000 0.01915 2.62626 R2 2.61474 0.00944 0.01733 0.00000 0.01732 2.63206 R3 2.03739 0.00022 0.00682 0.00000 0.00682 2.04421 R4 2.61373 0.00566 0.01974 0.00000 0.01974 2.63347 R5 2.04286 0.00143 0.00409 0.00000 0.00409 2.04696 R6 2.60647 0.00568 0.02207 0.00000 0.02207 2.62854 R7 2.04363 0.00130 0.00404 0.00000 0.00404 2.04768 R8 2.62798 0.00911 0.01250 0.00000 0.01251 2.64049 R9 2.04142 0.00145 0.00459 0.00000 0.00459 2.04601 R10 2.66427 -0.00008 0.00979 0.00000 0.00979 2.67406 R11 2.82478 0.00792 0.02188 0.00000 0.02188 2.84666 R12 2.77608 0.01728 0.01418 0.00000 0.01418 2.79026 R13 2.30438 0.00747 0.00949 0.00000 0.00949 2.31387 R14 2.40881 -0.03696 0.09195 0.00000 0.09195 2.50077 R15 2.28239 0.00432 0.03073 0.00000 0.03073 2.31312 R16 2.06605 0.00026 -0.00648 0.00000 -0.00648 2.05957 A1 2.08734 0.00297 0.00139 0.00000 0.00142 2.08876 A2 2.12553 -0.00239 -0.01154 0.00000 -0.01154 2.11399 A3 2.07030 -0.00058 0.01015 0.00000 0.01014 2.08044 A4 2.09309 -0.00088 0.00072 0.00000 0.00075 2.09384 A5 2.08578 0.00075 0.00211 0.00000 0.00209 2.08788 A6 2.10426 0.00013 -0.00279 0.00000 -0.00280 2.10146 A7 2.09424 -0.00173 0.00163 0.00000 0.00168 2.09592 A8 2.09775 0.00087 -0.00193 0.00000 -0.00195 2.09581 A9 2.09115 0.00085 0.00032 0.00000 0.00031 2.09146 A10 2.13134 0.00093 -0.01228 0.00000 -0.01222 2.11913 A11 2.11860 -0.00147 -0.00950 0.00000 -0.00951 2.10909 A12 2.03316 0.00055 0.02181 0.00000 0.02180 2.05497 A13 2.03163 0.00234 0.01815 0.00000 0.01819 2.04982 A14 2.00832 0.00150 0.01889 0.00000 0.01887 2.02719 A15 2.24310 -0.00385 -0.03702 0.00000 -0.03704 2.20606 A16 2.12757 -0.00363 -0.00903 0.00000 -0.00889 2.11868 A17 1.98752 0.01108 0.01966 0.00000 0.01975 2.00727 A18 2.16686 -0.00742 -0.00999 0.00000 -0.00988 2.15697 A19 2.03545 0.02279 0.04561 0.00000 0.06005 2.09550 A20 1.96898 0.02986 0.03986 0.00000 0.05433 2.02331 A21 2.13317 -0.01205 -0.01026 0.00000 0.00466 2.13783 A22 2.11791 -0.00006 -0.01430 0.00000 -0.01338 2.10453 A23 2.04289 0.00237 0.02787 0.00000 0.02880 2.07169 A24 2.11266 -0.00078 -0.00854 0.00000 -0.00761 2.10505 D1 -0.02198 0.00096 0.00885 0.00000 0.00893 -0.01305 D2 3.13059 0.00045 0.00304 0.00000 0.00302 3.13360 D3 3.11387 0.00045 0.01471 0.00000 0.01491 3.12879 D4 -0.01674 -0.00005 0.00890 0.00000 0.00900 -0.00774 D5 -0.01336 -0.00094 0.01261 0.00000 0.01274 -0.00062 D6 -3.10370 -0.00132 -0.01524 0.00000 -0.01497 -3.11867 D7 3.13379 -0.00045 0.00686 0.00000 0.00694 3.14073 D8 0.04344 -0.00082 -0.02099 0.00000 -0.02076 0.02268 D9 0.02248 -0.00053 -0.01298 0.00000 -0.01305 0.00944 D10 -3.12892 -0.00039 -0.00591 0.00000 -0.00600 -3.13492 D11 -3.13021 -0.00001 -0.00710 0.00000 -0.00705 -3.13726 D12 0.00158 0.00012 -0.00004 0.00000 -0.00001 0.00157 D13 0.01289 -0.00006 -0.00457 0.00000 -0.00470 0.00819 D14 3.14032 0.00013 0.00496 0.00000 0.00498 -3.13789 D15 -3.11893 -0.00019 -0.01161 0.00000 -0.01172 -3.13065 D16 0.00849 -0.00001 -0.00208 0.00000 -0.00203 0.00646 D17 -0.04588 -0.00005 0.02472 0.00000 0.02471 -0.02118 D18 3.11212 0.00032 0.02338 0.00000 0.02349 3.13561 D19 3.10922 -0.00022 0.01557 0.00000 0.01554 3.12476 D20 -0.01596 0.00016 0.01423 0.00000 0.01432 -0.00164 D21 0.04619 0.00043 -0.02880 0.00000 -0.02875 0.01744 D22 3.13116 0.00141 0.00194 0.00000 0.00226 3.13342 D23 -3.11440 0.00007 -0.02668 0.00000 -0.02670 -3.14109 D24 -0.02944 0.00105 0.00406 0.00000 0.00432 -0.02512 D25 -0.06267 0.00555 0.02583 0.00000 0.02577 -0.03690 D26 -3.05634 -0.00595 -0.05624 0.00000 -0.05625 -3.11258 D27 3.09771 0.00590 0.02373 0.00000 0.02373 3.12144 D28 0.10405 -0.00560 -0.05834 0.00000 -0.05828 0.04576 D29 -3.09526 -0.03220 -0.31593 0.00000 -0.31437 2.87356 D30 -0.49328 0.03158 -0.01247 0.00000 -0.01417 -0.50745 D31 0.09891 -0.03273 -0.34451 0.00000 -0.34281 -0.24391 D32 2.70089 0.03105 -0.04105 0.00000 -0.04262 2.65827 Item Value Threshold Converged? Maximum Force 0.036963 0.000450 NO RMS Force 0.010611 0.000300 NO Maximum Displacement 0.545696 0.001800 NO RMS Displacement 0.083550 0.001200 NO Predicted change in Energy=-9.211898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033339 0.000598 -0.031005 2 6 0 0.038774 -0.003566 1.358736 3 6 0 1.248691 -0.017065 2.050089 4 6 0 2.451276 -0.015024 1.351112 5 6 0 2.481863 0.010175 -0.045614 6 6 0 1.240753 0.007020 -0.725323 7 7 0 1.114880 0.041668 -2.196084 8 8 0 2.082925 0.330643 -2.887930 9 8 0 0.024659 -0.516846 -2.696812 10 6 0 3.848268 0.017671 -0.679711 11 8 0 4.856561 0.041056 0.013905 12 1 0 3.920823 0.064866 -1.766145 13 1 0 3.398264 -0.028852 1.875773 14 1 0 1.255012 -0.026592 3.133612 15 1 0 -0.900707 -0.001036 1.897898 16 1 0 -0.894882 -0.000831 -0.586510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389758 0.000000 3 C 2.410051 1.393574 0.000000 4 C 2.785123 2.412541 1.390965 0.000000 5 C 2.448586 2.817990 2.431754 1.397288 0.000000 6 C 1.392827 2.405861 2.775528 2.403629 1.415050 7 N 2.420534 3.714404 4.248687 3.791011 2.548363 8 O 3.531537 4.724873 5.020048 4.269033 2.888012 9 O 2.715576 4.087925 4.927587 4.746155 3.653007 10 C 3.869728 4.320644 3.769724 2.465137 1.506386 11 O 4.823601 5.002163 4.143206 2.752574 2.375645 12 H 4.257626 4.983962 4.659469 3.447208 2.243619 13 H 3.867737 3.399138 2.156662 1.082704 2.129094 14 H 3.392348 2.151731 1.083583 2.146739 3.407931 15 H 2.143155 1.083202 2.154839 3.396316 3.901172 16 H 1.081750 2.157708 3.398062 3.866698 3.419810 6 7 8 9 10 6 C 0.000000 7 N 1.476544 0.000000 8 O 2.343257 1.224446 0.000000 9 O 2.374888 1.323348 2.234105 0.000000 10 C 2.607935 3.125919 2.844401 4.355961 0.000000 11 O 3.690756 4.345599 4.024619 5.568350 1.224053 12 H 2.875662 2.838785 2.169541 4.047793 1.089876 13 H 3.379621 4.668922 4.955020 5.703323 2.595220 14 H 3.859107 5.331975 6.088680 5.978960 4.611764 15 H 3.386326 4.563453 5.649445 4.715266 5.403442 16 H 2.140157 2.575205 3.778061 2.359068 4.744102 11 12 13 14 15 11 O 0.000000 12 H 2.011156 0.000000 13 H 2.366025 3.680410 0.000000 14 H 4.765323 5.578758 2.485094 0.000000 15 H 6.057833 6.056130 4.299118 2.484907 0.000000 16 H 5.782850 4.958516 4.949215 4.296745 2.484415 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 -0.457069 -1.730370 0.091371 2 6 0 0.765440 -2.391252 0.079810 3 6 0 1.950484 -1.661700 0.005823 4 6 0 1.911902 -0.272204 -0.045144 5 6 0 0.701054 0.424432 -0.014231 6 6 0 -0.489133 -0.338700 0.044527 7 7 0 -1.839527 0.256535 0.092624 8 8 0 -1.976225 1.448067 0.339270 9 8 0 -2.815469 -0.481551 -0.411377 10 6 0 0.797902 1.926747 -0.067795 11 8 0 1.889530 2.479819 -0.095460 12 1 0 -0.119888 2.512461 -0.018482 13 1 0 2.824891 0.306560 -0.106226 14 1 0 2.904449 -2.175379 -0.009561 15 1 0 0.789642 -3.473291 0.123782 16 1 0 -1.388575 -2.278499 0.136488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4180353 1.1652608 0.6480733 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 566.7135777345 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 1.40D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/261973/Gau-96445.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999662 0.002371 -0.000090 0.025908 Ang= 2.98 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998503 -0.001043 -0.000603 -0.054691 Ang= -6.27 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. EnCoef did 7 forward-backward iterations SCF Done: E(RB3LYP) = -550.222169831 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0043 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 0.001127318 0.000269746 0.002566892 2 6 0.001995573 -0.000981203 -0.000952002 3 6 0.000718923 0.000346044 -0.002139704 4 6 -0.005599838 -0.000744660 0.001312173 5 6 -0.000834905 0.000091282 -0.007844254 6 6 -0.005407876 0.009222847 0.001154280 7 7 -0.038216067 -0.061673538 -0.033748250 8 8 -0.014679337 0.009329265 0.008242742 9 8 0.060228102 0.043196903 0.031032882 10 6 0.016022373 0.006844577 0.016749199 11 8 -0.016312606 -0.002641938 -0.012202164 12 1 -0.001088303 -0.003297442 -0.002179763 13 1 0.000004289 -0.000186630 -0.001232299 14 1 0.000126583 0.000114141 -0.000385572 15 1 0.000271365 0.000069986 -0.000277773 16 1 0.001644407 0.000040621 -0.000096387 ------------------------------------------------------------------- Cartesian Forces: Max 0.061673538 RMS 0.017373309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079591560 RMS 0.010420917 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 4 2 5 ITU= 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00238 0.00276 0.01260 0.01291 Eigenvalues --- 0.01697 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01778 0.06611 0.13482 0.16000 Eigenvalues --- 0.16000 0.16001 0.16027 0.19054 0.22002 Eigenvalues --- 0.22381 0.23137 0.24542 0.25026 0.25615 Eigenvalues --- 0.28614 0.31509 0.34054 0.34647 0.34813 Eigenvalues --- 0.34813 0.34823 0.35605 0.38367 0.40136 Eigenvalues --- 0.41234 0.41787 0.41908 0.45251 0.56824 Eigenvalues --- 0.77264 0.87809 RFO step: Lambda=-2.53880760D-02 EMin= 1.92717185D-03 Quartic linear search produced a step of 0.00751. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.02518462 RMS(Int)= 0.00091711 Iteration 2 RMS(Cart)= 0.00096735 RMS(Int)= 0.00040301 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00040301 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62626 -0.00273 -0.00013 -0.00660 -0.00673 2.61953 R2 2.63206 -0.00237 -0.00012 -0.00658 -0.00670 2.62536 R3 2.04421 -0.00136 -0.00005 -0.00535 -0.00540 2.03881 R4 2.63347 -0.00288 -0.00014 -0.01014 -0.01029 2.62319 R5 2.04696 -0.00037 -0.00003 -0.00165 -0.00168 2.04527 R6 2.62854 -0.00336 -0.00015 -0.01216 -0.01232 2.61623 R7 2.04768 -0.00039 -0.00003 -0.00185 -0.00188 2.04580 R8 2.64049 -0.00087 -0.00009 -0.00111 -0.00120 2.63930 R9 2.04601 -0.00059 -0.00003 -0.00226 -0.00229 2.04372 R10 2.67406 -0.00704 -0.00007 -0.01473 -0.01479 2.65927 R11 2.84666 -0.00224 -0.00015 -0.01112 -0.01127 2.83539 R12 2.79026 -0.00635 -0.00010 0.00018 0.00009 2.79035 R13 2.31387 -0.01406 -0.00007 0.00104 0.00097 2.31484 R14 2.50077 -0.07959 -0.00064 -0.09152 -0.09215 2.40861 R15 2.31312 -0.02040 -0.00021 -0.02287 -0.02309 2.29004 R16 2.05957 0.00196 0.00005 0.01200 0.01205 2.07162 A1 2.08876 0.00018 -0.00001 -0.00004 -0.00005 2.08871 A2 2.11399 0.00086 0.00008 0.01010 0.01018 2.12417 A3 2.08044 -0.00104 -0.00007 -0.01006 -0.01013 2.07031 A4 2.09384 -0.00082 -0.00000 -0.00168 -0.00170 2.09214 A5 2.08788 0.00030 -0.00001 -0.00001 -0.00002 2.08786 A6 2.10146 0.00052 0.00002 0.00169 0.00171 2.10317 A7 2.09592 -0.00065 -0.00001 -0.00319 -0.00322 2.09270 A8 2.09581 0.00046 0.00001 0.00245 0.00247 2.09828 A9 2.09146 0.00019 -0.00000 0.00074 0.00074 2.09220 A10 2.11913 0.00153 0.00009 0.00980 0.00988 2.12900 A11 2.10909 0.00034 0.00007 0.00790 0.00797 2.11706 A12 2.05497 -0.00187 -0.00015 -0.01771 -0.01786 2.03711 A13 2.04982 -0.00185 -0.00013 -0.01155 -0.01168 2.03813 A14 2.02719 0.00088 -0.00013 0.00005 -0.00010 2.02710 A15 2.20606 0.00097 0.00026 0.01137 0.01162 2.21768 A16 2.11868 0.00162 0.00006 0.00643 0.00649 2.12517 A17 2.00727 0.00318 -0.00014 0.00710 0.00695 2.01423 A18 2.15697 -0.00480 0.00007 -0.01371 -0.01366 2.14331 A19 2.09550 0.00261 -0.00021 -0.02866 -0.03082 2.06468 A20 2.02331 0.00116 -0.00017 0.00524 0.00312 2.02643 A21 2.13783 0.00186 0.00018 0.04892 0.04713 2.18496 A22 2.10453 0.00217 0.00011 0.02126 0.02121 2.12575 A23 2.07169 -0.00214 -0.00019 -0.03039 -0.03074 2.04096 A24 2.10505 0.00027 0.00007 0.01103 0.01094 2.11599 D1 -0.01305 0.00018 -0.00006 -0.00442 -0.00448 -0.01753 D2 3.13360 -0.00000 -0.00002 -0.00258 -0.00259 3.13101 D3 3.12879 0.00009 -0.00010 -0.00622 -0.00634 3.12244 D4 -0.00774 -0.00010 -0.00006 -0.00438 -0.00446 -0.01220 D5 -0.00062 -0.00006 -0.00009 -0.00276 -0.00289 -0.00352 D6 -3.11867 -0.00019 0.00011 0.00560 0.00573 -3.11294 D7 3.14073 0.00003 -0.00005 -0.00099 -0.00109 3.13964 D8 0.02268 -0.00010 0.00015 0.00737 0.00754 0.03022 D9 0.00944 -0.00026 0.00009 0.00361 0.00371 0.01315 D10 -3.13492 -0.00008 0.00004 0.00263 0.00268 -3.13224 D11 -3.13726 -0.00008 0.00005 0.00175 0.00180 -3.13546 D12 0.00157 0.00010 0.00000 0.00077 0.00077 0.00234 D13 0.00819 0.00020 0.00003 0.00449 0.00453 0.01272 D14 -3.13789 0.00036 -0.00003 0.00192 0.00187 -3.13602 D15 -3.13065 0.00003 0.00008 0.00546 0.00556 -3.12509 D16 0.00646 0.00019 0.00001 0.00289 0.00289 0.00935 D17 -0.02118 -0.00007 -0.00017 -0.01113 -0.01127 -0.03245 D18 3.13561 0.00058 -0.00016 -0.00268 -0.00289 3.13272 D19 3.12476 -0.00023 -0.00011 -0.00870 -0.00878 3.11598 D20 -0.00164 0.00042 -0.00010 -0.00025 -0.00040 -0.00204 D21 0.01744 -0.00001 0.00020 0.01023 0.01039 0.02783 D22 3.13342 0.00024 -0.00001 0.00145 0.00143 3.13485 D23 -3.14109 -0.00074 0.00019 0.00067 0.00081 -3.14028 D24 -0.02512 -0.00048 -0.00003 -0.00811 -0.00814 -0.03326 D25 -0.03690 0.00186 -0.00018 0.00391 0.00371 -0.03319 D26 -3.11258 -0.00344 0.00039 -0.02939 -0.02903 3.14157 D27 3.12144 0.00260 -0.00016 0.01346 0.01333 3.13477 D28 0.04576 -0.00270 0.00041 -0.01984 -0.01941 0.02635 D29 2.87356 -0.01284 0.00220 -0.05926 -0.05715 2.81641 D30 -0.50745 0.01231 0.00007 0.06085 0.06106 -0.44639 D31 -0.24391 -0.01307 0.00240 -0.05101 -0.04874 -0.29265 D32 2.65827 0.01208 0.00027 0.06910 0.06947 2.72774 Item Value Threshold Converged? Maximum Force 0.079592 0.000450 NO RMS Force 0.010421 0.000300 NO Maximum Displacement 0.096557 0.001800 NO RMS Displacement 0.025419 0.001200 NO Predicted change in Energy=-9.381560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035226 -0.015986 -0.028287 2 6 0 0.040041 -0.004780 1.357855 3 6 0 1.246110 -0.010007 2.045082 4 6 0 2.439943 -0.010613 1.344044 5 6 0 2.478074 0.008980 -0.051953 6 6 0 1.239869 -0.011229 -0.720324 7 7 0 1.124826 0.014141 -2.192207 8 8 0 2.100474 0.364183 -2.844977 9 8 0 0.049069 -0.465751 -2.679043 10 6 0 3.842535 0.017713 -0.676003 11 8 0 4.851382 0.042463 -0.005063 12 1 0 3.887648 0.033065 -1.771219 13 1 0 3.392331 -0.019792 1.856390 14 1 0 1.256460 -0.010063 3.127620 15 1 0 -0.898922 0.001461 1.896102 16 1 0 -0.884566 -0.029900 -0.592026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386195 0.000000 3 C 2.401069 1.388132 0.000000 4 C 2.768751 2.399949 1.384447 0.000000 5 C 2.443090 2.816337 2.432211 1.396655 0.000000 6 C 1.389281 2.399678 2.765413 2.387843 1.407225 7 N 2.422950 3.712150 4.239093 3.772958 2.532192 8 O 3.513335 4.695244 4.978216 4.219432 2.840728 9 O 2.688678 4.063142 4.894688 4.701985 3.609299 10 C 3.862159 4.312313 3.761183 2.459402 1.500422 11 O 4.816567 5.000878 4.147751 2.763683 2.374007 12 H 4.228637 4.959497 4.641522 3.435494 2.223365 13 H 3.849957 3.389189 2.154522 1.081492 2.116238 14 H 3.383962 2.147504 1.082588 2.140509 3.406228 15 H 2.139208 1.082313 2.150229 3.384218 3.898599 16 H 1.078894 2.158139 3.390355 3.847219 3.405957 6 7 8 9 10 6 C 0.000000 7 N 1.476590 0.000000 8 O 2.322870 1.224960 0.000000 9 O 2.336916 1.274582 2.219141 0.000000 10 C 2.603204 3.112045 2.803438 4.316977 0.000000 11 O 3.682053 4.321067 3.966877 5.520024 1.211836 12 H 2.849048 2.794776 2.111063 3.975884 1.096251 13 H 3.357472 4.640459 4.890724 5.652117 2.572373 14 H 3.847981 5.321511 6.043537 5.948343 4.599577 15 H 3.379390 4.561797 5.621902 4.695629 5.394201 16 H 2.128387 2.569081 3.760526 2.327505 4.728086 11 12 13 14 15 11 O 0.000000 12 H 2.012009 0.000000 13 H 2.365949 3.661649 0.000000 14 H 4.768640 5.560902 2.485571 0.000000 15 H 6.056575 6.030049 4.291488 2.482426 0.000000 16 H 5.766356 4.916146 4.928152 4.291871 2.488367 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 -0.441857 -1.735868 0.071191 2 6 0 0.784047 -2.382871 0.080371 3 6 0 1.956829 -1.642833 0.018429 4 6 0 1.898710 -0.260699 -0.036538 5 6 0 0.684981 0.430041 -0.016926 6 6 0 -0.486833 -0.348220 0.021071 7 7 0 -1.839335 0.243382 0.053641 8 8 0 -1.949281 1.424570 0.358986 9 8 0 -2.785173 -0.495506 -0.375306 10 6 0 0.775151 1.926791 -0.070561 11 8 0 1.841630 2.501809 -0.093407 12 1 0 -0.169932 2.482102 -0.055898 13 1 0 2.797926 0.337738 -0.090457 14 1 0 2.917119 -2.142669 0.016494 15 1 0 0.818305 -3.463531 0.129377 16 1 0 -1.371654 -2.282335 0.100600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4216252 1.1885844 0.6553379 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 570.1774488938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 1.35D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261973/Gau-96445.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.000253 -0.000258 -0.004467 Ang= -0.51 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) = -550.230874596 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0039 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 0.001047831 -0.000550573 0.000491802 2 6 -0.002459525 -0.000908586 -0.000519041 3 6 0.000871752 0.000312622 0.001748210 4 6 0.001641893 -0.000182483 -0.000135965 5 6 -0.002449959 -0.000374313 0.000511269 6 6 -0.002885002 0.006929215 -0.001234805 7 7 -0.025669162 -0.033902069 -0.013730163 8 8 -0.013859337 0.003863442 -0.001464207 9 8 0.042085145 0.025191205 0.014353153 10 6 0.004870912 0.002789189 -0.002427699 11 8 -0.003819301 -0.001040811 -0.000851369 12 1 0.001352888 -0.002400853 0.001850034 13 1 0.000379576 0.000013459 0.000874422 14 1 0.000032721 0.000011900 0.000348287 15 1 -0.000338727 0.000084036 0.000132554 16 1 -0.000801703 0.000164622 0.000053517 ------------------------------------------------------------------- Cartesian Forces: Max 0.042085145 RMS 0.010169463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050487338 RMS 0.006618896 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 2 5 6 DE= -8.70D-03 DEPred=-9.38D-03 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 2.1213D-01 5.3776D-01 Trust test= 9.28D-01 RLast= 1.79D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00201 0.00238 0.00253 0.01270 0.01294 Eigenvalues --- 0.01721 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01775 0.08493 0.14289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16028 0.19616 0.22003 Eigenvalues --- 0.22256 0.23029 0.24526 0.25036 0.26486 Eigenvalues --- 0.28602 0.29077 0.33096 0.34638 0.34808 Eigenvalues --- 0.34813 0.34818 0.35104 0.37289 0.38333 Eigenvalues --- 0.40922 0.41729 0.41789 0.47296 0.56613 Eigenvalues --- 0.76200 0.90838 RFO step: Lambda=-8.10519861D-03 EMin= 2.00859289D-03 Quartic linear search produced a step of 0.74212. Iteration 1 RMS(Cart)= 0.07370570 RMS(Int)= 0.00556673 Iteration 2 RMS(Cart)= 0.00574973 RMS(Int)= 0.00048695 Iteration 3 RMS(Cart)= 0.00006637 RMS(Int)= 0.00048378 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00048378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61953 0.00059 -0.00500 0.00639 0.00144 2.62096 R2 2.62536 0.00129 -0.00497 0.00635 0.00137 2.62673 R3 2.03881 0.00065 -0.00400 0.00572 0.00171 2.04052 R4 2.62319 0.00198 -0.00763 0.01267 0.00510 2.62829 R5 2.04527 0.00036 -0.00125 0.00246 0.00121 2.04649 R6 2.61623 0.00127 -0.00914 0.01071 0.00158 2.61781 R7 2.04580 0.00035 -0.00140 0.00245 0.00106 2.04685 R8 2.63930 0.00183 -0.00089 0.00673 0.00580 2.64510 R9 2.04372 0.00075 -0.00170 0.00442 0.00273 2.04645 R10 2.65927 0.00145 -0.01097 0.00898 -0.00206 2.65721 R11 2.83539 0.00278 -0.00836 0.01922 0.01085 2.84624 R12 2.79035 0.00056 0.00006 0.00660 0.00667 2.79702 R13 2.31484 -0.00915 0.00072 -0.01413 -0.01341 2.30143 R14 2.40861 -0.05049 -0.06839 -0.10832 -0.17671 2.23190 R15 2.29004 -0.00367 -0.01713 0.00151 -0.01562 2.27442 R16 2.07162 -0.00183 0.00894 -0.00995 -0.00101 2.07061 A1 2.08871 0.00126 -0.00004 0.00473 0.00448 2.09319 A2 2.12417 -0.00110 0.00756 -0.01414 -0.00657 2.11760 A3 2.07031 -0.00015 -0.00752 0.00944 0.00193 2.07224 A4 2.09214 -0.00035 -0.00126 0.00003 -0.00136 2.09078 A5 2.08786 0.00012 -0.00001 0.00065 0.00064 2.08850 A6 2.10317 0.00023 0.00127 -0.00057 0.00071 2.10388 A7 2.09270 -0.00037 -0.00239 0.00058 -0.00197 2.09073 A8 2.09828 0.00022 0.00183 -0.00087 0.00097 2.09925 A9 2.09220 0.00016 0.00055 0.00035 0.00091 2.09311 A10 2.12900 0.00022 0.00733 -0.00714 -0.00009 2.12891 A11 2.11706 -0.00071 0.00592 -0.01177 -0.00582 2.11124 A12 2.03711 0.00049 -0.01325 0.01905 0.00584 2.04294 A13 2.03813 0.00027 -0.00867 0.01195 0.00290 2.04103 A14 2.02710 -0.00280 -0.00007 -0.00696 -0.00697 2.02013 A15 2.21768 0.00252 0.00862 -0.00535 0.00333 2.22101 A16 2.12517 -0.00102 0.00482 -0.00837 -0.00413 2.12104 A17 2.01423 -0.00100 0.00516 -0.00248 0.00248 2.01671 A18 2.14331 0.00204 -0.01014 0.01237 0.00204 2.14535 A19 2.06468 0.00831 -0.02287 0.04266 0.01751 2.08219 A20 2.02643 0.00362 0.00232 0.01862 0.01866 2.04509 A21 2.18496 -0.01004 0.03498 -0.06308 -0.03038 2.15458 A22 2.12575 -0.00310 0.01574 -0.02865 -0.01330 2.11245 A23 2.04096 0.00307 -0.02281 0.03745 0.01426 2.05521 A24 2.11599 0.00011 0.00812 -0.01077 -0.00304 2.11295 D1 -0.01753 0.00013 -0.00332 0.00835 0.00503 -0.01251 D2 3.13101 -0.00015 -0.00193 -0.00772 -0.00962 3.12139 D3 3.12244 0.00030 -0.00471 0.03074 0.02595 -3.13479 D4 -0.01220 0.00002 -0.00331 0.01466 0.01130 -0.00090 D5 -0.00352 0.00042 -0.00215 0.04428 0.04204 0.03853 D6 -3.11294 -0.00007 0.00425 -0.00770 -0.00341 -3.11635 D7 3.13964 0.00026 -0.00081 0.02260 0.02167 -3.12187 D8 0.03022 -0.00024 0.00559 -0.02937 -0.02378 0.00643 D9 0.01315 -0.00041 0.00275 -0.02941 -0.02664 -0.01350 D10 -3.13224 -0.00013 0.00199 -0.00991 -0.00790 -3.14014 D11 -3.13546 -0.00014 0.00134 -0.01318 -0.01187 3.13586 D12 0.00234 0.00015 0.00057 0.00631 0.00687 0.00922 D13 0.01272 0.00015 0.00336 -0.00165 0.00178 0.01450 D14 -3.13602 0.00046 0.00139 0.02274 0.02410 -3.11192 D15 -3.12509 -0.00013 0.00412 -0.02107 -0.01689 3.14120 D16 0.00935 0.00018 0.00215 0.00332 0.00542 0.01478 D17 -0.03245 0.00036 -0.00836 0.05095 0.04269 0.01024 D18 3.13272 0.00095 -0.00214 0.06624 0.06406 -3.08640 D19 3.11598 0.00006 -0.00652 0.02773 0.02124 3.13723 D20 -0.00204 0.00065 -0.00030 0.04302 0.04262 0.04058 D21 0.02783 -0.00066 0.00771 -0.07234 -0.06461 -0.03678 D22 3.13485 -0.00019 0.00106 -0.01680 -0.01575 3.11910 D23 -3.14028 -0.00141 0.00060 -0.08952 -0.08896 3.05394 D24 -0.03326 -0.00094 -0.00604 -0.03398 -0.04011 -0.07337 D25 -0.03319 0.00059 0.00275 -0.08670 -0.08394 -0.11713 D26 3.14157 -0.00254 -0.02155 -0.01940 -0.04095 3.10062 D27 3.13477 0.00130 0.00989 -0.06986 -0.05996 3.07481 D28 0.02635 -0.00184 -0.01441 -0.00256 -0.01698 0.00938 D29 2.81641 -0.00847 -0.04241 -0.13322 -0.17562 2.64079 D30 -0.44639 0.00683 0.04531 -0.15318 -0.10774 -0.55413 D31 -0.29265 -0.00890 -0.03617 -0.18536 -0.22165 -0.51430 D32 2.72774 0.00639 0.05156 -0.20532 -0.15377 2.57397 Item Value Threshold Converged? Maximum Force 0.050487 0.000450 NO RMS Force 0.006619 0.000300 NO Maximum Displacement 0.392961 0.001800 NO RMS Displacement 0.074860 0.001200 NO Predicted change in Energy=-6.929023D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033011 -0.026952 -0.025679 2 6 0 0.037939 -0.018759 1.361243 3 6 0 1.247082 0.012387 2.047835 4 6 0 2.439209 0.018808 1.342284 5 6 0 2.472453 0.011972 -0.057030 6 6 0 1.234421 0.011023 -0.723736 7 7 0 1.115200 0.032046 -2.198895 8 8 0 1.984207 0.572129 -2.859451 9 8 0 0.193720 -0.533952 -2.673706 10 6 0 3.842784 -0.054523 -0.678568 11 8 0 4.835325 0.022218 -0.002142 12 1 0 3.905652 -0.101352 -1.771478 13 1 0 3.391675 0.015337 1.857592 14 1 0 1.260131 0.017635 3.130893 15 1 0 -0.901092 -0.029452 1.900591 16 1 0 -0.891216 -0.044681 -0.583760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386955 0.000000 3 C 2.403118 1.390829 0.000000 4 C 2.768249 2.401639 1.385284 0.000000 5 C 2.439954 2.817677 2.435568 1.399726 0.000000 6 C 1.390004 2.404079 2.771601 2.391655 1.406137 7 N 2.428473 3.719900 4.248824 3.780625 2.535770 8 O 3.492324 4.685229 4.993809 4.262367 2.899263 9 O 2.700912 4.070689 4.868369 4.634215 3.512500 10 C 3.865409 4.317286 3.765026 2.461553 1.506166 11 O 4.802623 4.987526 4.132553 2.747520 2.363531 12 H 4.248611 4.977949 4.654900 3.443895 2.237462 13 H 3.850859 3.390439 2.153017 1.082934 2.123854 14 H 3.386998 2.150986 1.083149 2.142276 3.410661 15 H 2.140812 1.082954 2.153621 3.386982 3.900616 16 H 1.079799 2.155699 3.391293 3.847780 3.405133 6 7 8 9 10 6 C 0.000000 7 N 1.480118 0.000000 8 O 2.332016 1.217865 0.000000 9 O 2.276498 1.181070 2.112761 0.000000 10 C 2.609577 3.123876 2.933130 4.186419 0.000000 11 O 3.672510 4.320318 4.073756 5.384337 1.203569 12 H 2.871562 2.826146 2.308509 3.844425 1.095718 13 H 3.364077 4.651635 4.953935 5.573266 2.576914 14 H 3.854720 5.331778 6.059370 5.927466 4.602966 15 H 3.383660 4.568918 5.598648 4.730468 5.399727 16 H 2.130970 2.576870 3.718506 2.405067 4.734960 11 12 13 14 15 11 O 0.000000 12 H 2.002526 0.000000 13 H 2.354311 3.667143 0.000000 14 H 4.753729 5.571910 2.482898 0.000000 15 H 6.043968 6.049302 4.293216 2.487317 0.000000 16 H 5.756391 4.942048 4.930209 4.293114 2.484418 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 -0.295341 -1.770263 0.048843 2 6 0 0.980249 -2.314383 0.069978 3 6 0 2.089644 -1.475672 0.055311 4 6 0 1.913728 -0.102581 0.003465 5 6 0 0.641880 0.481517 -0.018083 6 6 0 -0.460435 -0.390252 0.028191 7 7 0 -1.862050 0.085225 0.040349 8 8 0 -2.120068 1.167310 0.536045 9 8 0 -2.667597 -0.596700 -0.489743 10 6 0 0.613042 1.981646 -0.149683 11 8 0 1.627739 2.627676 -0.109528 12 1 0 -0.366054 2.469894 -0.209558 13 1 0 2.763936 0.566978 -0.036309 14 1 0 3.089394 -1.892188 0.070269 15 1 0 1.103702 -3.389706 0.105031 16 1 0 -1.173827 -2.397910 0.065810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4283896 1.1833053 0.6626440 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6553449263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 1.35D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261973/Gau-96445.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999153 -0.003872 0.002150 -0.040905 Ang= -4.72 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) = -550.231642779 A.U. after 15 cycles NFock= 15 Conv=0.20D-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 0.000984809 0.001696758 -0.001646406 2 6 -0.000435235 0.000613182 -0.000005057 3 6 -0.000092513 -0.000291265 -0.000070148 4 6 0.000692033 -0.001355999 -0.000233437 5 6 -0.001809364 -0.000480288 0.000870650 6 6 0.002938316 0.001487005 0.006495156 7 7 0.038258587 0.009161373 0.019016143 8 8 0.017567894 0.014507166 -0.000452562 9 8 -0.054558966 -0.028396189 -0.020682318 10 6 -0.008685259 0.010501103 -0.004890139 11 8 0.007645770 -0.002935676 0.003625816 12 1 -0.001286475 -0.004006978 -0.001547341 13 1 -0.000336457 -0.000214649 -0.000224310 14 1 -0.000038289 0.000288537 -0.000124963 15 1 0.000053847 -0.000167775 -0.000134043 16 1 -0.000898698 -0.000406304 0.000002959 ------------------------------------------------------------------- Cartesian Forces: Max 0.054558966 RMS 0.012091241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064490219 RMS 0.008635716 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 5 6 7 DE= -7.68D-04 DEPred=-6.93D-03 R= 1.11D-01 Trust test= 1.11D-01 RLast= 4.36D-01 DXMaxT set to 2.12D-01 ITU= 0 1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00238 0.00276 0.01275 0.01300 Eigenvalues --- 0.01721 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01786 0.08477 0.14536 0.15997 Eigenvalues --- 0.15998 0.16000 0.16027 0.19932 0.22004 Eigenvalues --- 0.22136 0.23016 0.24427 0.24973 0.25914 Eigenvalues --- 0.27684 0.28894 0.33565 0.34728 0.34809 Eigenvalues --- 0.34813 0.34813 0.35309 0.38235 0.38611 Eigenvalues --- 0.41430 0.41725 0.41792 0.54252 0.61952 Eigenvalues --- 0.80027 0.90719 RFO step: Lambda=-5.55688561D-03 EMin= 2.10740722D-03 Quartic linear search produced a step of -0.44441. Iteration 1 RMS(Cart)= 0.08520354 RMS(Int)= 0.01236254 Iteration 2 RMS(Cart)= 0.01491287 RMS(Int)= 0.00246405 Iteration 3 RMS(Cart)= 0.00036923 RMS(Int)= 0.00243874 Iteration 4 RMS(Cart)= 0.00000195 RMS(Int)= 0.00243874 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00243874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62096 0.00029 -0.00064 0.00409 0.00342 2.62439 R2 2.62673 -0.00161 -0.00061 0.00016 -0.00045 2.62628 R3 2.04052 0.00077 -0.00076 0.00239 0.00163 2.04215 R4 2.62829 0.00136 -0.00227 0.00705 0.00474 2.63303 R5 2.04649 -0.00011 -0.00054 0.00082 0.00028 2.04677 R6 2.61781 0.00094 -0.00070 0.00495 0.00423 2.62204 R7 2.04685 -0.00012 -0.00047 0.00072 0.00025 2.04710 R8 2.64510 -0.00106 -0.00258 0.00258 0.00003 2.64513 R9 2.04645 -0.00040 -0.00121 0.00106 -0.00015 2.04630 R10 2.65721 -0.00605 0.00091 -0.01040 -0.00944 2.64777 R11 2.84624 -0.00111 -0.00482 0.00256 -0.00226 2.84398 R12 2.79702 0.00194 -0.00296 0.00207 -0.00089 2.79612 R13 2.30143 0.01921 0.00596 0.00805 0.01400 2.31544 R14 2.23190 0.06449 0.07853 0.00768 0.08622 2.31811 R15 2.27442 0.00816 0.00694 0.00364 0.01058 2.28500 R16 2.07061 0.00164 0.00045 0.00321 0.00366 2.07427 A1 2.09319 -0.00210 -0.00199 -0.00482 -0.00672 2.08647 A2 2.11760 0.00057 0.00292 -0.00041 0.00250 2.12010 A3 2.07224 0.00153 -0.00086 0.00501 0.00415 2.07639 A4 2.09078 -0.00019 0.00060 0.00009 0.00072 2.09150 A5 2.08850 0.00000 -0.00029 -0.00037 -0.00065 2.08785 A6 2.10388 0.00019 -0.00032 0.00026 -0.00005 2.10383 A7 2.09073 0.00022 0.00088 0.00080 0.00174 2.09247 A8 2.09925 -0.00014 -0.00043 -0.00052 -0.00095 2.09830 A9 2.09311 -0.00007 -0.00040 -0.00043 -0.00083 2.09228 A10 2.12891 -0.00201 0.00004 -0.00659 -0.00640 2.12251 A11 2.11124 0.00105 0.00258 0.00093 0.00348 2.11472 A12 2.04294 0.00097 -0.00259 0.00552 0.00290 2.04584 A13 2.04103 0.00127 -0.00129 0.00498 0.00379 2.04482 A14 2.02013 0.00724 0.00310 0.01921 0.02211 2.04224 A15 2.22101 -0.00852 -0.00148 -0.02576 -0.02736 2.19364 A16 2.12104 0.00284 0.00184 0.00444 0.00656 2.12760 A17 2.01671 0.00473 -0.00110 0.01814 0.01710 2.03381 A18 2.14535 -0.00757 -0.00091 -0.02280 -0.02364 2.12171 A19 2.08219 -0.01371 -0.00778 -0.02359 -0.03150 2.05069 A20 2.04509 0.00094 -0.00829 0.00928 0.00085 2.04594 A21 2.15458 0.01313 0.01350 0.01860 0.03197 2.18655 A22 2.11245 0.00348 0.00591 0.00835 0.00249 2.11494 A23 2.05521 -0.00282 -0.00634 0.00280 -0.01532 2.03989 A24 2.11295 -0.00020 0.00135 0.00686 -0.00383 2.10912 D1 -0.01251 -0.00009 -0.00223 -0.00521 -0.00747 -0.01997 D2 3.12139 0.00022 0.00428 -0.00857 -0.00433 3.11706 D3 -3.13479 -0.00041 -0.01153 0.00813 -0.00333 -3.13813 D4 -0.00090 -0.00010 -0.00502 0.00477 -0.00019 -0.00109 D5 0.03853 -0.00055 -0.01869 0.02815 0.00955 0.04808 D6 -3.11635 0.00007 0.00152 0.00911 0.01075 -3.10561 D7 -3.12187 -0.00024 -0.00963 0.01509 0.00551 -3.11636 D8 0.00643 0.00038 0.01057 -0.00395 0.00670 0.01313 D9 -0.01350 0.00034 0.01184 -0.01270 -0.00089 -0.01438 D10 -3.14014 0.00011 0.00351 -0.00127 0.00227 -3.13787 D11 3.13586 0.00003 0.00527 -0.00931 -0.00405 3.13181 D12 0.00922 -0.00020 -0.00305 0.00212 -0.00089 0.00832 D13 0.01450 0.00015 -0.00079 0.00852 0.00777 0.02228 D14 -3.11192 -0.00019 -0.01071 0.01944 0.00887 -3.10305 D15 3.14120 0.00038 0.00751 -0.00287 0.00463 -3.13736 D16 0.01478 0.00004 -0.00241 0.00805 0.00572 0.02050 D17 0.01024 -0.00081 -0.01897 0.01320 -0.00588 0.00436 D18 -3.08640 -0.00040 -0.02847 0.04847 0.02040 -3.06600 D19 3.13723 -0.00048 -0.00944 0.00265 -0.00692 3.13030 D20 0.04058 -0.00007 -0.01894 0.03793 0.01936 0.05994 D21 -0.03678 0.00094 0.02871 -0.03168 -0.00301 -0.03979 D22 3.11910 0.00017 0.00700 -0.01155 -0.00459 3.11451 D23 3.05394 0.00099 0.03954 -0.07014 -0.03028 3.02366 D24 -0.07337 0.00022 0.01782 -0.05001 -0.03186 -0.10523 D25 -0.11713 0.00320 0.03730 -0.01358 0.02264 -0.09449 D26 3.10062 -0.00370 0.01820 -0.28060 -0.26126 2.83936 D27 3.07481 0.00330 0.02665 0.02482 0.05034 3.12515 D28 0.00938 -0.00360 0.00754 -0.24219 -0.23357 -0.22420 D29 2.64079 -0.00383 0.07805 -0.29171 -0.21370 2.42709 D30 -0.55413 0.00398 0.04788 -0.20457 -0.15673 -0.71086 D31 -0.51430 -0.00311 0.09850 -0.31081 -0.21226 -0.72656 D32 2.57397 0.00470 0.06834 -0.22367 -0.15529 2.41868 Item Value Threshold Converged? Maximum Force 0.064490 0.000450 NO RMS Force 0.008636 0.000300 NO Maximum Displacement 0.466411 0.001800 NO RMS Displacement 0.092772 0.001200 NO Predicted change in Energy=-5.194303D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030999 -0.030630 -0.025215 2 6 0 0.035423 -0.021534 1.363514 3 6 0 1.245606 0.024088 2.052549 4 6 0 2.441476 0.042940 1.349155 5 6 0 2.469573 0.043745 -0.050306 6 6 0 1.236095 0.030101 -0.714788 7 7 0 1.151484 0.063810 -2.191628 8 8 0 1.912582 0.818943 -2.784759 9 8 0 0.320377 -0.665430 -2.722895 10 6 0 3.821409 -0.036247 -0.706868 11 8 0 4.837945 -0.000661 -0.053050 12 1 0 3.842726 -0.327599 -1.764936 13 1 0 3.394291 0.042607 1.863660 14 1 0 1.256540 0.027951 3.135768 15 1 0 -0.903980 -0.045739 1.902078 16 1 0 -0.892045 -0.062459 -0.586288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388765 0.000000 3 C 2.407357 1.393340 0.000000 4 C 2.775735 2.406960 1.387524 0.000000 5 C 2.439838 2.815712 2.433204 1.399743 0.000000 6 C 1.389768 2.400754 2.767360 2.390182 1.401139 7 N 2.440850 3.727185 4.245406 3.768508 2.514562 8 O 3.446334 4.630151 4.947343 4.239240 2.896274 9 O 2.786429 4.146629 4.912876 4.645690 3.502100 10 C 3.851219 4.315135 3.775285 2.477441 1.504969 11 O 4.807121 5.007126 4.164019 2.776894 2.368790 12 H 4.200486 4.937250 4.630541 3.434874 2.227869 13 H 3.858102 3.396507 2.157051 1.082854 2.125646 14 H 3.390751 2.152779 1.083281 2.143895 3.409218 15 H 2.142165 1.083104 2.155978 3.392000 3.898804 16 H 1.080660 2.159536 3.397132 3.856088 3.405736 6 7 8 9 10 6 C 0.000000 7 N 1.479645 0.000000 8 O 2.316179 1.225276 0.000000 9 O 2.314043 1.226693 2.177684 0.000000 10 C 2.586177 3.056635 2.948322 4.088699 0.000000 11 O 3.662263 4.262355 4.085552 5.289463 1.209170 12 H 2.832893 2.752826 2.465776 3.665891 1.097656 13 H 3.362494 4.634220 4.940239 5.566575 2.606964 14 H 3.850610 5.328551 6.009051 5.973366 4.620446 15 H 3.381370 4.582070 5.535986 4.824256 5.397776 16 H 2.134025 2.601744 3.670978 2.529551 4.715069 11 12 13 14 15 11 O 0.000000 12 H 2.006964 0.000000 13 H 2.399956 3.674896 0.000000 14 H 4.795398 5.552628 2.487660 0.000000 15 H 6.065828 6.004803 4.299351 2.489029 0.000000 16 H 5.755081 4.886468 4.938215 4.298638 2.488451 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 -0.146085 -1.798078 0.038436 2 6 0 1.172236 -2.233660 0.069539 3 6 0 2.209750 -1.303628 0.068882 4 6 0 1.922298 0.052909 0.019878 5 6 0 0.604121 0.523189 -0.003046 6 6 0 -0.417509 -0.435092 0.031044 7 7 0 -1.844844 -0.045386 0.045077 8 8 0 -2.165853 0.901192 0.753768 9 8 0 -2.612317 -0.700545 -0.652439 10 6 0 0.410599 2.007660 -0.157399 11 8 0 1.353255 2.764950 -0.159483 12 1 0 -0.585944 2.348707 -0.466331 13 1 0 2.712626 0.792215 -0.017295 14 1 0 3.240426 -1.636460 0.089561 15 1 0 1.384786 -3.295311 0.098426 16 1 0 -0.971117 -2.496031 0.041334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4096414 1.1808069 0.6716034 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 570.8508730533 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 1.40D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261973/Gau-96445.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999121 -0.005004 -0.001372 -0.041587 Ang= -4.80 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) = -550.234059805 A.U. after 14 cycles NFock= 14 Conv=0.75D-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 0.001002206 0.001060093 -0.001669301 2 6 0.001033592 0.000760385 -0.000696898 3 6 0.000141767 -0.000707756 -0.001401098 4 6 -0.000147446 -0.000170634 -0.000515411 5 6 0.000233926 0.006719388 -0.000170111 6 6 -0.000514033 -0.002803992 0.001664431 7 7 0.000263957 -0.002982382 -0.000187188 8 8 0.000506393 -0.000738657 0.000994277 9 8 0.002038643 0.003752624 0.002128543 10 6 -0.003865521 -0.017939572 0.008075119 11 8 0.000027091 0.006917387 -0.004105231 12 1 0.000037445 0.006649301 -0.003796258 13 1 -0.000320772 -0.000065451 -0.000015566 14 1 -0.000068931 0.000125276 -0.000290657 15 1 0.000241427 -0.000071546 -0.000123649 16 1 -0.000609744 -0.000504463 0.000108999 ------------------------------------------------------------------- Cartesian Forces: Max 0.017939572 RMS 0.003610674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007334250 RMS 0.002525481 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.42D-03 DEPred=-5.19D-03 R= 4.65D-01 Trust test= 4.65D-01 RLast= 5.30D-01 DXMaxT set to 2.12D-01 ITU= 0 0 1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00232 0.00812 0.01281 0.01314 Eigenvalues --- 0.01721 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01792 0.08038 0.14479 0.15994 Eigenvalues --- 0.15998 0.16001 0.16026 0.19786 0.22005 Eigenvalues --- 0.22131 0.23015 0.24370 0.24959 0.25974 Eigenvalues --- 0.27545 0.28888 0.33399 0.34764 0.34808 Eigenvalues --- 0.34813 0.34813 0.35264 0.38279 0.38634 Eigenvalues --- 0.41554 0.41725 0.41793 0.49762 0.58711 Eigenvalues --- 0.76776 0.88920 RFO step: Lambda=-1.05490580D-02 EMin= 1.94850109D-03 Quartic linear search produced a step of -0.33512. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.958 Iteration 1 RMS(Cart)= 0.07325504 RMS(Int)= 0.03502763 Iteration 2 RMS(Cart)= 0.03414179 RMS(Int)= 0.01330905 Iteration 3 RMS(Cart)= 0.00289663 RMS(Int)= 0.01295020 Iteration 4 RMS(Cart)= 0.00010231 RMS(Int)= 0.01294992 Iteration 5 RMS(Cart)= 0.00000699 RMS(Int)= 0.01294992 Iteration 6 RMS(Cart)= 0.00000048 RMS(Int)= 0.01294992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62439 -0.00093 -0.00115 -0.00298 -0.00411 2.62028 R2 2.62628 -0.00276 0.00015 -0.01140 -0.01123 2.61505 R3 2.04215 0.00048 -0.00055 0.00309 0.00254 2.04469 R4 2.63303 -0.00002 -0.00159 0.00218 0.00058 2.63361 R5 2.04677 -0.00027 -0.00009 -0.00145 -0.00155 2.04522 R6 2.62204 -0.00081 -0.00142 0.00113 -0.00032 2.62172 R7 2.04710 -0.00029 -0.00008 -0.00133 -0.00141 2.04570 R8 2.64513 -0.00210 -0.00001 -0.01193 -0.01195 2.63318 R9 2.04630 -0.00029 0.00005 -0.00246 -0.00241 2.04389 R10 2.64777 -0.00452 0.00316 -0.01858 -0.01540 2.63237 R11 2.84398 -0.00326 0.00076 -0.01795 -0.01719 2.82679 R12 2.79612 -0.00309 0.00030 -0.02266 -0.02236 2.77376 R13 2.31544 -0.00062 -0.00469 0.01273 0.00804 2.32347 R14 2.31811 -0.00453 -0.02889 0.15469 0.12580 2.44391 R15 2.28500 -0.00199 -0.00355 0.01264 0.00910 2.29410 R16 2.07427 0.00189 -0.00123 0.00459 0.00337 2.07764 A1 2.08647 -0.00230 0.00225 -0.01865 -0.01640 2.07006 A2 2.12010 0.00073 -0.00084 0.00513 0.00427 2.12437 A3 2.07639 0.00158 -0.00139 0.01370 0.01229 2.08868 A4 2.09150 0.00033 -0.00024 0.00381 0.00354 2.09503 A5 2.08785 -0.00015 0.00022 -0.00260 -0.00239 2.08546 A6 2.10383 -0.00017 0.00002 -0.00117 -0.00116 2.10268 A7 2.09247 0.00051 -0.00058 0.00709 0.00643 2.09890 A8 2.09830 -0.00032 0.00032 -0.00398 -0.00364 2.09466 A9 2.09228 -0.00019 0.00028 -0.00297 -0.00268 2.08960 A10 2.12251 -0.00202 0.00214 -0.01656 -0.01449 2.10802 A11 2.11472 0.00087 -0.00117 0.00725 0.00610 2.12083 A12 2.04584 0.00115 -0.00097 0.00940 0.00845 2.05430 A13 2.04482 0.00104 -0.00127 0.00712 0.00585 2.05067 A14 2.04224 0.00557 -0.00741 0.04265 0.03526 2.07750 A15 2.19364 -0.00661 0.00917 -0.05080 -0.04157 2.15207 A16 2.12760 0.00246 -0.00220 0.01790 0.01557 2.14317 A17 2.03381 0.00289 -0.00573 0.01964 0.01376 2.04758 A18 2.12171 -0.00534 0.00792 -0.03721 -0.02942 2.09229 A19 2.05069 -0.00124 0.01056 -0.03633 -0.03534 2.01535 A20 2.04594 0.00051 -0.00029 -0.00932 -0.01917 2.02678 A21 2.18655 0.00072 -0.01071 0.04472 0.02407 2.21062 A22 2.11494 0.00496 -0.00084 0.04535 -0.01397 2.10098 A23 2.03989 -0.00055 0.00513 0.03005 -0.02391 2.01598 A24 2.10912 -0.00170 0.00128 0.03274 -0.03119 2.07793 D1 -0.01997 -0.00004 0.00250 -0.00737 -0.00482 -0.02479 D2 3.11706 0.00021 0.00145 0.00407 0.00548 3.12254 D3 -3.13813 -0.00036 0.00112 -0.01641 -0.01509 3.12997 D4 -0.00109 -0.00011 0.00006 -0.00497 -0.00480 -0.00589 D5 0.04808 -0.00048 -0.00320 -0.01334 -0.01656 0.03152 D6 -3.10561 0.00021 -0.00360 0.01707 0.01400 -3.09160 D7 -3.11636 -0.00017 -0.00185 -0.00464 -0.00660 -3.12296 D8 0.01313 0.00052 -0.00225 0.02578 0.02396 0.03710 D9 -0.01438 0.00038 0.00030 0.01347 0.01369 -0.00070 D10 -3.13787 0.00009 -0.00076 0.00448 0.00368 -3.13419 D11 3.13181 0.00012 0.00136 0.00192 0.00329 3.13510 D12 0.00832 -0.00016 0.00030 -0.00706 -0.00671 0.00161 D13 0.02228 -0.00014 -0.00261 0.00142 -0.00120 0.02107 D14 -3.10305 -0.00027 -0.00297 -0.00511 -0.00797 -3.11102 D15 -3.13736 0.00015 -0.00155 0.01037 0.00876 -3.12860 D16 0.02050 0.00001 -0.00192 0.00384 0.00199 0.02249 D17 0.00436 -0.00041 0.00197 -0.02142 -0.01926 -0.01490 D18 -3.06600 -0.00023 -0.00684 -0.00427 -0.01086 -3.07687 D19 3.13030 -0.00029 0.00232 -0.01515 -0.01276 3.11754 D20 0.05994 -0.00011 -0.00649 0.00201 -0.00436 0.05558 D21 -0.03979 0.00065 0.00101 0.02694 0.02811 -0.01168 D22 3.11451 -0.00013 0.00154 -0.00542 -0.00351 3.11099 D23 3.02366 0.00104 0.01015 0.01267 0.02294 3.04660 D24 -0.10523 0.00027 0.01068 -0.01968 -0.00868 -0.11391 D25 -0.09449 -0.00712 -0.00759 -0.33390 -0.32908 -0.42357 D26 2.83936 0.00711 0.08755 0.24670 0.32175 -3.12208 D27 3.12515 -0.00733 -0.01687 -0.31823 -0.32260 2.80255 D28 -0.22420 0.00689 0.07827 0.26237 0.32824 0.10404 D29 2.42709 0.00048 0.07162 -0.12287 -0.04990 2.37719 D30 -0.71086 0.00116 0.05252 0.13968 0.19112 -0.51974 D31 -0.72656 0.00122 0.07113 -0.09215 -0.01994 -0.74650 D32 2.41868 0.00190 0.05204 0.17039 0.22108 2.63976 Item Value Threshold Converged? Maximum Force 0.007334 0.000450 NO RMS Force 0.002525 0.000300 NO Maximum Displacement 0.369256 0.001800 NO RMS Displacement 0.099761 0.001200 NO Predicted change in Energy=-8.588496D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042111 -0.037664 -0.036744 2 6 0 0.035042 0.010539 1.348992 3 6 0 1.237904 0.023722 2.052695 4 6 0 2.446370 -0.012068 1.372192 5 6 0 2.479996 -0.036375 -0.020608 6 6 0 1.260237 -0.041740 -0.693345 7 7 0 1.234491 -0.028089 -2.160868 8 8 0 2.032637 0.738518 -2.696608 9 8 0 0.212114 -0.591249 -2.717759 10 6 0 3.800351 -0.159234 -0.712853 11 8 0 4.820065 0.194741 -0.157298 12 1 0 3.761229 -0.153394 -1.811578 13 1 0 3.391152 -0.030854 1.898359 14 1 0 1.231924 0.054421 3.134779 15 1 0 -0.909739 0.032300 1.876491 16 1 0 -0.875383 -0.059689 -0.609855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386592 0.000000 3 C 2.408204 1.393647 0.000000 4 C 2.786793 2.411546 1.387356 0.000000 5 C 2.437939 2.802821 2.417641 1.393417 0.000000 6 C 1.383826 2.382221 2.746911 2.382065 1.392988 7 N 2.435932 3.709351 4.213883 3.735160 2.476301 8 O 3.411676 4.570254 4.868102 4.158087 2.821624 9 O 2.742845 4.114847 4.918096 4.696281 3.567324 10 C 3.820506 4.296228 3.774634 2.490448 1.495872 11 O 4.785122 5.019890 4.212505 2.831349 2.355424 12 H 4.122532 4.888819 4.618565 3.447494 2.205182 13 H 3.867912 3.401029 2.159462 1.081581 2.124304 14 H 3.388612 2.150230 1.082535 2.141498 3.394465 15 H 2.138079 1.082285 2.154877 3.394077 3.885100 16 H 1.082006 2.161223 3.400311 3.868439 3.406805 6 7 8 9 10 6 C 0.000000 7 N 1.467813 0.000000 8 O 2.284396 1.229529 0.000000 9 O 2.344947 1.293264 2.254558 0.000000 10 C 2.542904 2.949167 2.804648 4.133005 0.000000 11 O 3.607720 4.113428 3.809664 5.329818 1.213984 12 H 2.741873 2.553842 2.137010 3.689051 1.099437 13 H 3.355271 4.596577 4.852959 5.632839 2.646195 14 H 3.829436 5.296290 5.925724 5.975709 4.631062 15 H 3.364274 4.571831 5.483572 4.770168 5.378321 16 H 2.137327 2.618818 3.667186 2.430733 4.677927 11 12 13 14 15 11 O 0.000000 12 H 1.994737 0.000000 13 H 2.513645 3.730362 0.000000 14 H 4.871573 5.559408 2.489633 0.000000 15 H 6.082216 5.954350 4.301411 2.484049 0.000000 16 H 5.719062 4.790729 4.949272 4.298377 2.488285 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 -0.070185 -1.794250 0.066920 2 6 0 1.262878 -2.171466 0.124242 3 6 0 2.264690 -1.204508 0.064097 4 6 0 1.934505 0.137796 -0.054036 5 6 0 0.602063 0.543960 -0.089273 6 6 0 -0.374391 -0.447079 -0.020038 7 7 0 -1.794351 -0.075395 -0.014034 8 8 0 -2.086557 0.884941 0.695975 9 8 0 -2.612409 -0.943672 -0.513441 10 6 0 0.289724 1.991371 -0.301597 11 8 0 1.103404 2.844073 -0.010769 12 1 0 -0.778787 2.250299 -0.300190 13 1 0 2.695472 0.902581 -0.130523 14 1 0 3.305440 -1.499951 0.101961 15 1 0 1.516595 -3.220061 0.210363 16 1 0 -0.869471 -2.522772 0.100622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4028461 1.2252654 0.6779747 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.3509896994 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 1.44D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261973/Gau-96445.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999637 0.005797 -0.004600 -0.025899 Ang= 3.09 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) = -550.218174898 A.U. after 16 cycles NFock= 16 Conv=0.48D-08 -V/T= 2.0039 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 -0.003249969 0.000274909 0.000810906 2 6 0.000750580 -0.000022702 0.001162041 3 6 0.000104102 0.000844222 0.000811112 4 6 -0.000519138 0.000148467 0.001027038 5 6 0.002061279 -0.015924071 0.003639695 6 6 0.001018065 -0.011567502 -0.005537678 7 7 -0.060930745 0.007541756 -0.014742741 8 8 -0.008009331 -0.018255355 -0.009249176 9 8 0.061127579 0.022646717 0.019986031 10 6 0.000685770 0.052265261 -0.003665678 11 8 0.001678343 -0.018565016 0.002774247 12 1 0.003935267 -0.019689804 0.000984630 13 1 0.000422274 0.000070894 0.000773137 14 1 -0.000220800 -0.000124555 0.000358699 15 1 -0.000093651 0.000121117 0.000468157 16 1 0.001240375 0.000235660 0.000399581 ------------------------------------------------------------------- Cartesian Forces: Max 0.061127579 RMS 0.016506946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066791257 RMS 0.010610035 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 1.59D-02 DEPred=-8.59D-03 R=-1.85D+00 Trust test=-1.85D+00 RLast= 7.36D-01 DXMaxT set to 1.06D-01 ITU= -1 0 0 1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00234 0.01279 0.01306 0.01720 Eigenvalues --- 0.01764 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01780 0.06573 0.09205 0.14351 0.15995 Eigenvalues --- 0.16000 0.16002 0.16036 0.19969 0.22001 Eigenvalues --- 0.22322 0.23017 0.24356 0.24936 0.26060 Eigenvalues --- 0.27798 0.28962 0.33345 0.34717 0.34805 Eigenvalues --- 0.34813 0.34813 0.35207 0.38237 0.38562 Eigenvalues --- 0.41458 0.41730 0.41792 0.53247 0.60171 Eigenvalues --- 0.77995 0.88891 RFO step: Lambda=-1.61243498D-03 EMin= 1.87371503D-03 Quartic linear search produced a step of -0.80272. Iteration 1 RMS(Cart)= 0.06008103 RMS(Int)= 0.01538411 Iteration 2 RMS(Cart)= 0.01370905 RMS(Int)= 0.00271076 Iteration 3 RMS(Cart)= 0.00047333 RMS(Int)= 0.00267328 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00267328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62028 0.00148 0.00330 -0.00619 -0.00291 2.61737 R2 2.61505 0.00388 0.00901 -0.00770 0.00130 2.61635 R3 2.04469 -0.00127 -0.00204 -0.00004 -0.00209 2.04261 R4 2.63361 -0.00148 -0.00047 -0.00489 -0.00535 2.62826 R5 2.04522 0.00031 0.00124 -0.00140 -0.00015 2.04507 R6 2.62172 -0.00064 0.00026 -0.00614 -0.00587 2.61585 R7 2.04570 0.00036 0.00113 -0.00135 -0.00022 2.04547 R8 2.63318 0.00312 0.00960 -0.00676 0.00285 2.63603 R9 2.04389 0.00074 0.00193 -0.00124 0.00069 2.04458 R10 2.63237 0.01187 0.01237 -0.00162 0.01074 2.64311 R11 2.82679 0.00437 0.01380 -0.00907 0.00473 2.83152 R12 2.77376 0.00425 0.01795 -0.00692 0.01103 2.78479 R13 2.32347 -0.01255 -0.00645 -0.00591 -0.01236 2.31111 R14 2.44391 -0.06679 -0.10098 -0.02710 -0.12809 2.31583 R15 2.29410 -0.00273 -0.00730 -0.00723 -0.01453 2.27957 R16 2.07764 -0.00123 -0.00270 0.00171 -0.00099 2.07664 A1 2.07006 0.00263 0.01317 -0.00513 0.00805 2.07811 A2 2.12437 -0.00100 -0.00343 0.00049 -0.00293 2.12144 A3 2.08868 -0.00163 -0.00987 0.00478 -0.00508 2.08360 A4 2.09503 0.00102 -0.00284 0.00226 -0.00056 2.09447 A5 2.08546 -0.00013 0.00192 -0.00107 0.00085 2.08632 A6 2.10268 -0.00088 0.00093 -0.00123 -0.00029 2.10238 A7 2.09890 -0.00008 -0.00516 0.00240 -0.00272 2.09618 A8 2.09466 -0.00018 0.00292 -0.00174 0.00117 2.09582 A9 2.08960 0.00026 0.00215 -0.00056 0.00157 2.09118 A10 2.10802 0.00279 0.01163 -0.00303 0.00864 2.11667 A11 2.12083 -0.00188 -0.00490 0.00096 -0.00395 2.11687 A12 2.05430 -0.00091 -0.00679 0.00214 -0.00467 2.04963 A13 2.05067 -0.00166 -0.00469 -0.00076 -0.00545 2.04522 A14 2.07750 -0.00921 -0.02830 0.00187 -0.02646 2.05103 A15 2.15207 0.01089 0.03337 -0.00046 0.03286 2.18493 A16 2.14317 -0.00471 -0.01250 0.00471 -0.00773 2.13544 A17 2.04758 -0.00659 -0.01105 -0.00848 -0.01948 2.02809 A18 2.09229 0.01128 0.02362 0.00302 0.02663 2.11892 A19 2.01535 0.01978 0.02837 0.01651 0.04323 2.05858 A20 2.02678 0.00549 0.01538 0.00400 0.01774 2.04451 A21 2.21062 -0.01853 -0.01932 -0.00960 -0.03057 2.18005 A22 2.10098 0.00684 0.01121 0.00882 0.03299 2.13397 A23 2.01598 0.01046 0.01919 0.00474 0.03689 2.05288 A24 2.07793 -0.00158 0.02504 -0.02101 0.01701 2.09494 D1 -0.02479 -0.00005 0.00387 0.00159 0.00536 -0.01943 D2 3.12254 -0.00023 -0.00440 0.00923 0.00487 3.12741 D3 3.12997 0.00033 0.01212 -0.01068 0.00118 3.13114 D4 -0.00589 0.00015 0.00385 -0.00304 0.00068 -0.00521 D5 0.03152 0.00024 0.01329 -0.02766 -0.01428 0.01724 D6 -3.09160 0.00062 -0.01124 0.01977 0.00782 -3.08379 D7 -3.12296 -0.00013 0.00530 -0.01568 -0.01018 -3.13314 D8 0.03710 0.00025 -0.01924 0.03176 0.01192 0.04902 D9 -0.00070 -0.00019 -0.01099 0.01489 0.00400 0.00330 D10 -3.13419 -0.00007 -0.00296 0.00149 -0.00139 -3.13557 D11 3.13510 -0.00000 -0.00264 0.00718 0.00450 3.13960 D12 0.00161 0.00011 0.00539 -0.00622 -0.00088 0.00073 D13 0.02107 0.00012 0.00097 -0.00617 -0.00513 0.01595 D14 -3.11102 -0.00008 0.00640 -0.01552 -0.00919 -3.12022 D15 -3.12860 -0.00000 -0.00703 0.00719 0.00024 -3.12835 D16 0.02249 -0.00020 -0.00160 -0.00217 -0.00382 0.01867 D17 -0.01490 0.00017 0.01546 -0.01832 -0.00310 -0.01800 D18 -3.07687 -0.00068 0.00872 -0.02698 -0.01843 -3.09530 D19 3.11754 0.00036 0.01024 -0.00932 0.00082 3.11837 D20 0.05558 -0.00050 0.00350 -0.01798 -0.01452 0.04106 D21 -0.01168 -0.00033 -0.02257 0.03577 0.01302 0.00135 D22 3.11099 -0.00090 0.00282 -0.01295 -0.01070 3.10029 D23 3.04660 -0.00046 -0.01842 0.04495 0.02656 3.07316 D24 -0.11391 -0.00103 0.00697 -0.00377 0.00284 -0.11108 D25 -0.42357 0.01852 0.26416 -0.01402 0.25054 -0.17303 D26 -3.12208 -0.01822 -0.25828 0.00903 -0.24949 2.91162 D27 2.80255 0.01829 0.25895 -0.02320 0.23600 3.03855 D28 0.10404 -0.01845 -0.26348 -0.00016 -0.26403 -0.15999 D29 2.37719 0.01035 0.04005 0.16195 0.20185 2.57904 D30 -0.51974 -0.01332 -0.15342 0.12052 -0.03307 -0.55281 D31 -0.74650 0.01088 0.01601 0.20792 0.22410 -0.52240 D32 2.63976 -0.01279 -0.17746 0.16648 -0.01082 2.62894 Item Value Threshold Converged? Maximum Force 0.066791 0.000450 NO RMS Force 0.010610 0.000300 NO Maximum Displacement 0.240935 0.001800 NO RMS Displacement 0.068814 0.001200 NO Predicted change in Energy=-1.812945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032083 -0.040453 -0.028277 2 6 0 0.035917 -0.016209 1.356556 3 6 0 1.242147 0.012610 2.048323 4 6 0 2.440144 0.021076 1.354870 5 6 0 2.469672 0.020186 -0.039743 6 6 0 1.239685 -0.011999 -0.704861 7 7 0 1.160515 0.036196 -2.175593 8 8 0 2.039351 0.637050 -2.777522 9 8 0 0.206622 -0.524141 -2.702777 10 6 0 3.811914 -0.031736 -0.703681 11 8 0 4.840498 0.104016 -0.088267 12 1 0 3.839948 -0.254746 -1.779360 13 1 0 3.389637 0.023617 1.873587 14 1 0 1.246690 0.025940 3.130650 15 1 0 -0.903987 -0.024818 1.892905 16 1 0 -0.890336 -0.072704 -0.590817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385051 0.000000 3 C 2.404026 1.390814 0.000000 4 C 2.777704 2.404516 1.384249 0.000000 5 C 2.438370 2.806089 2.422167 1.394926 0.000000 6 C 1.384513 2.387156 2.753296 2.384259 1.398674 7 N 2.426973 3.707229 4.224771 3.755243 2.505196 8 O 3.470804 4.640161 4.930948 4.197228 2.839214 9 O 2.723484 4.094547 4.892173 4.663730 3.536868 10 C 3.839710 4.301508 3.765527 2.474302 1.498373 11 O 4.810958 5.018561 4.185869 2.802003 2.372803 12 H 4.196671 4.935739 4.633704 3.443679 2.231482 13 H 3.859321 3.393574 2.154615 1.081948 2.123011 14 H 3.385041 2.148292 1.082419 2.139568 3.398104 15 H 2.137151 1.082203 2.152080 3.387447 3.888281 16 H 1.080902 2.157174 3.394087 3.858315 3.406166 6 7 8 9 10 6 C 0.000000 7 N 1.473650 0.000000 8 O 2.314445 1.222987 0.000000 9 O 2.306767 1.225484 2.170909 0.000000 10 C 2.572306 3.033325 2.808928 4.151744 0.000000 11 O 3.655065 4.231288 3.919521 5.357522 1.206294 12 H 2.823977 2.724153 2.243608 3.758501 1.098911 13 H 3.357374 4.622229 4.881843 5.601314 2.612219 14 H 3.835705 5.306953 5.992351 5.950899 4.613653 15 H 3.368068 4.562737 5.560054 4.754268 5.383496 16 H 2.133935 2.594102 3.724043 2.422289 4.703783 11 12 13 14 15 11 O 0.000000 12 H 1.997400 0.000000 13 H 2.441379 3.691109 0.000000 14 H 4.825244 5.559854 2.484439 0.000000 15 H 6.077889 6.003609 4.293940 2.481935 0.000000 16 H 5.755540 4.880714 4.939710 4.292544 2.484221 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 -0.173437 -1.795010 0.046086 2 6 0 1.135615 -2.245767 0.085655 3 6 0 2.186127 -1.334856 0.053575 4 6 0 1.925805 0.023017 -0.013944 5 6 0 0.618691 0.509779 -0.032207 6 6 0 -0.414507 -0.432488 -0.001835 7 7 0 -1.828879 -0.020307 0.034233 8 8 0 -2.103041 1.040643 0.577295 9 8 0 -2.645233 -0.778071 -0.476816 10 6 0 0.433234 1.990428 -0.167888 11 8 0 1.354037 2.765169 -0.083965 12 1 0 -0.575031 2.358061 -0.404222 13 1 0 2.728186 0.747386 -0.059597 14 1 0 3.209690 -1.686014 0.078803 15 1 0 1.332560 -3.308680 0.136577 16 1 0 -1.008526 -2.481144 0.060045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4118696 1.2124940 0.6692078 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.0704649401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 1.41D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/261973/Gau-96445.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999965 0.005693 -0.001873 0.005831 Ang= 0.96 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999497 0.000321 0.002416 0.031625 Ang= 3.64 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) = -550.235692239 A.U. after 14 cycles NFock= 14 Conv=0.55D-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 -0.001783143 -0.000712668 -0.000008358 2 6 -0.001303023 -0.000685387 0.001803530 3 6 -0.000813485 0.000403239 0.001835305 4 6 0.002009222 -0.000126072 0.000244214 5 6 0.000768309 0.001071306 -0.000661918 6 6 0.000408015 0.001927849 -0.002072151 7 7 -0.003352382 -0.003551968 -0.001114239 8 8 0.001553160 0.002512209 -0.001783412 9 8 0.001079605 0.000880520 0.000070567 10 6 0.000920305 -0.005106476 -0.004230085 11 8 0.001998713 0.002512384 0.004087255 12 1 -0.001780532 0.000569166 0.000625780 13 1 0.000380844 0.000053607 0.000331780 14 1 -0.000090899 -0.000061375 0.000443895 15 1 -0.000265161 0.000167025 0.000437241 16 1 0.000270451 0.000146643 -0.000009405 ------------------------------------------------------------------- Cartesian Forces: Max 0.005106476 RMS 0.001727708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004072500 RMS 0.001352822 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 6 7 8 10 DE= -1.63D-03 DEPred=-1.81D-03 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-01 DXNew= 1.7838D-01 1.2346D+00 Trust test= 9.00D-01 RLast= 4.12D-01 DXMaxT set to 1.78D-01 ITU= 1 -1 0 0 1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00235 0.01252 0.01328 0.01735 Eigenvalues --- 0.01760 0.01764 0.01764 0.01765 0.01769 Eigenvalues --- 0.01804 0.06026 0.09421 0.14462 0.15985 Eigenvalues --- 0.16000 0.16004 0.16139 0.19887 0.22001 Eigenvalues --- 0.22481 0.23007 0.24844 0.24888 0.26152 Eigenvalues --- 0.28104 0.31491 0.34260 0.34795 0.34813 Eigenvalues --- 0.34817 0.34871 0.35569 0.38399 0.40208 Eigenvalues --- 0.41723 0.41790 0.44030 0.54117 0.65150 Eigenvalues --- 0.81587 0.90198 RFO step: Lambda=-8.35523767D-04 EMin= 2.08967002D-03 Quartic linear search produced a step of -0.11791. Iteration 1 RMS(Cart)= 0.05946429 RMS(Int)= 0.00395980 Iteration 2 RMS(Cart)= 0.00435702 RMS(Int)= 0.00002697 Iteration 3 RMS(Cart)= 0.00002771 RMS(Int)= 0.00001648 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61737 0.00284 0.00083 0.00553 0.00635 2.62372 R2 2.61635 0.00336 0.00117 0.00477 0.00593 2.62229 R3 2.04261 -0.00023 -0.00005 -0.00045 -0.00051 2.04210 R4 2.62826 0.00103 0.00056 0.00232 0.00288 2.63114 R5 2.04507 0.00045 0.00020 0.00085 0.00105 2.04612 R6 2.61585 0.00234 0.00073 0.00439 0.00513 2.62098 R7 2.04547 0.00044 0.00019 0.00084 0.00104 2.04651 R8 2.63603 0.00224 0.00107 0.00295 0.00402 2.64005 R9 2.04458 0.00049 0.00020 0.00072 0.00093 2.04551 R10 2.64311 0.00321 0.00055 0.00070 0.00125 2.64436 R11 2.83152 0.00088 0.00147 -0.00076 0.00071 2.83222 R12 2.78479 0.00286 0.00134 0.00366 0.00499 2.78979 R13 2.31111 0.00323 0.00051 0.00503 0.00554 2.31665 R14 2.31583 -0.00127 0.00027 -0.00009 0.00018 2.31601 R15 2.27957 0.00407 0.00064 0.00436 0.00500 2.28456 R16 2.07664 -0.00077 -0.00028 0.00092 0.00064 2.07728 A1 2.07811 0.00110 0.00099 0.00010 0.00108 2.07919 A2 2.12144 -0.00040 -0.00016 0.00023 0.00008 2.12152 A3 2.08360 -0.00070 -0.00085 -0.00036 -0.00121 2.08239 A4 2.09447 -0.00013 -0.00035 0.00011 -0.00024 2.09423 A5 2.08632 0.00032 0.00018 0.00129 0.00146 2.08778 A6 2.10238 -0.00019 0.00017 -0.00137 -0.00121 2.10118 A7 2.09618 -0.00022 -0.00044 -0.00024 -0.00067 2.09551 A8 2.09582 0.00001 0.00029 -0.00052 -0.00023 2.09560 A9 2.09118 0.00021 0.00013 0.00075 0.00087 2.09205 A10 2.11667 0.00067 0.00069 -0.00099 -0.00029 2.11638 A11 2.11687 -0.00045 -0.00025 -0.00016 -0.00042 2.11645 A12 2.04963 -0.00022 -0.00045 0.00115 0.00069 2.05033 A13 2.04522 0.00032 -0.00005 0.00268 0.00262 2.04784 A14 2.05103 -0.00254 -0.00104 0.00343 0.00237 2.05340 A15 2.18493 0.00220 0.00103 -0.00676 -0.00575 2.17919 A16 2.13544 -0.00175 -0.00092 -0.00168 -0.00256 2.13288 A17 2.02809 -0.00005 0.00067 0.00867 0.00939 2.03749 A18 2.11892 0.00181 0.00033 -0.00737 -0.00700 2.11192 A19 2.05858 0.00004 -0.00093 -0.00811 -0.00908 2.04950 A20 2.04451 0.00060 0.00017 0.00297 0.00311 2.04762 A21 2.18005 -0.00065 0.00077 0.00500 0.00573 2.18578 A22 2.13397 -0.00287 -0.00224 0.00007 -0.00218 2.13179 A23 2.05288 -0.00031 -0.00153 -0.00652 -0.00806 2.04482 A24 2.09494 0.00328 0.00167 0.00997 0.01164 2.10657 D1 -0.01943 0.00008 -0.00006 0.00255 0.00248 -0.01695 D2 3.12741 -0.00018 -0.00122 -0.00362 -0.00485 3.12256 D3 3.13114 0.00027 0.00164 0.00606 0.00770 3.13885 D4 -0.00521 0.00002 0.00049 -0.00011 0.00038 -0.00483 D5 0.01724 0.00033 0.00364 0.00228 0.00592 0.02316 D6 -3.08379 0.00010 -0.00257 0.01291 0.01036 -3.07343 D7 -3.13314 0.00014 0.00198 -0.00115 0.00082 -3.13232 D8 0.04902 -0.00009 -0.00423 0.00948 0.00526 0.05428 D9 0.00330 -0.00030 -0.00209 -0.00574 -0.00782 -0.00452 D10 -3.13557 -0.00010 -0.00027 -0.00208 -0.00234 -3.13792 D11 3.13960 -0.00004 -0.00092 0.00050 -0.00043 3.13918 D12 0.00073 0.00017 0.00090 0.00415 0.00505 0.00578 D13 0.01595 0.00009 0.00075 0.00415 0.00491 0.02085 D14 -3.12022 0.00026 0.00202 0.00586 0.00789 -3.11232 D15 -3.12835 -0.00011 -0.00106 0.00050 -0.00056 -3.12892 D16 0.01867 0.00006 0.00022 0.00221 0.00243 0.02109 D17 -0.01800 0.00031 0.00264 0.00053 0.00316 -0.01484 D18 -3.09530 0.00046 0.00345 0.01116 0.01465 -3.08065 D19 3.11837 0.00014 0.00141 -0.00112 0.00028 3.11864 D20 0.04106 0.00029 0.00223 0.00951 0.01177 0.05284 D21 0.00135 -0.00052 -0.00485 -0.00379 -0.00866 -0.00731 D22 3.10029 -0.00032 0.00168 -0.01459 -0.01290 3.08739 D23 3.07316 -0.00089 -0.00584 -0.01487 -0.02070 3.05246 D24 -0.11108 -0.00069 0.00069 -0.02568 -0.02495 -0.13602 D25 -0.17303 -0.00176 0.00926 -0.20242 -0.19315 -0.36618 D26 2.91162 0.00028 -0.00852 -0.13070 -0.13921 2.77240 D27 3.03855 -0.00150 0.01021 -0.19128 -0.18108 2.85747 D28 -0.15999 0.00055 -0.00757 -0.11956 -0.12714 -0.28713 D29 2.57904 -0.00113 -0.01792 -0.07670 -0.09464 2.48440 D30 -0.55281 0.00025 -0.01864 -0.06148 -0.08014 -0.63295 D31 -0.52240 -0.00127 -0.02407 -0.06632 -0.09037 -0.61277 D32 2.62894 0.00011 -0.02479 -0.05109 -0.07587 2.55307 Item Value Threshold Converged? Maximum Force 0.004073 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.319598 0.001800 NO RMS Displacement 0.059694 0.001200 NO Predicted change in Energy=-5.119195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029096 -0.036412 -0.026709 2 6 0 0.033188 -0.015842 1.361545 3 6 0 1.241037 0.010794 2.053640 4 6 0 2.440752 0.011385 1.357690 5 6 0 2.468591 0.010492 -0.039087 6 6 0 1.238688 -0.009470 -0.706227 7 7 0 1.171576 0.056631 -2.179510 8 8 0 2.008380 0.745273 -2.752579 9 8 0 0.267132 -0.560916 -2.729657 10 6 0 3.807365 -0.069636 -0.708045 11 8 0 4.829710 0.235754 -0.139642 12 1 0 3.828023 -0.423870 -1.748449 13 1 0 3.390936 0.004768 1.876128 14 1 0 1.245756 0.023413 3.136523 15 1 0 -0.906429 -0.018695 1.899579 16 1 0 -0.893300 -0.059785 -0.589208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388413 0.000000 3 C 2.408087 1.392337 0.000000 4 C 2.781174 2.407721 1.386962 0.000000 5 C 2.439977 2.809564 2.426190 1.397055 0.000000 6 C 1.387654 2.393523 2.759943 2.388545 1.399334 7 N 2.438948 3.720249 4.233968 3.758276 2.503156 8 O 3.458173 4.626737 4.922197 4.197600 2.848637 9 O 2.763638 4.133978 4.914802 4.664607 3.523081 10 C 3.839354 4.304708 3.770864 2.478197 1.498747 11 O 4.809648 5.032244 4.211849 2.828332 2.373971 12 H 4.188837 4.923344 4.619233 3.429587 2.226801 13 H 3.863218 3.397012 2.157224 1.082438 2.125747 14 H 3.389672 2.149978 1.082966 2.142990 3.402939 15 H 2.141520 1.082759 2.153186 3.390895 3.892305 16 H 1.080633 2.160035 3.397797 3.861526 3.407328 6 7 8 9 10 6 C 0.000000 7 N 1.476291 0.000000 8 O 2.312924 1.225919 0.000000 9 O 2.311338 1.225580 2.176833 0.000000 10 C 2.569382 3.021347 2.842629 4.106279 0.000000 11 O 3.643705 4.192266 3.879040 5.306598 1.208939 12 H 2.821809 2.733753 2.384590 3.696146 1.099249 13 H 3.361686 4.623467 4.887201 5.593872 2.618568 14 H 3.842897 5.316654 5.981990 5.975886 4.620737 15 H 3.375180 4.578509 5.542773 4.806358 5.387221 16 H 2.135790 2.608894 3.707835 2.485811 4.702178 11 12 13 14 15 11 O 0.000000 12 H 2.006674 0.000000 13 H 2.487318 3.675912 0.000000 14 H 4.860357 5.543565 2.488121 0.000000 15 H 6.093148 5.990601 4.297493 2.482680 0.000000 16 H 5.748243 4.875171 4.943352 4.296924 2.489161 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 -0.026975 -1.809175 0.060851 2 6 0 1.316835 -2.155691 0.103170 3 6 0 2.293105 -1.164136 0.055008 4 6 0 1.924725 0.169585 -0.040644 5 6 0 0.580834 0.550492 -0.065741 6 6 0 -0.376884 -0.468178 -0.008959 7 7 0 -1.818712 -0.154594 0.038284 8 8 0 -2.158604 0.847934 0.656577 9 8 0 -2.582185 -0.932435 -0.522178 10 6 0 0.273670 2.005636 -0.251339 11 8 0 1.083923 2.869880 -0.010287 12 1 0 -0.728296 2.263577 -0.622659 13 1 0 2.667496 0.954208 -0.106444 14 1 0 3.341698 -1.433205 0.084493 15 1 0 1.598540 -3.198651 0.175589 16 1 0 -0.805383 -2.558004 0.094067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4018928 1.2122293 0.6721342 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.2316058448 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 1.46D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261973/Gau-96445.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999213 -0.001541 -0.000574 -0.039630 Ang= -4.55 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) = -550.235825831 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -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 0.000652340 -0.000314845 -0.000288196 2 6 0.000197621 -0.000042369 0.000013037 3 6 -0.000443997 -0.000005196 0.000015702 4 6 0.000831656 0.000232322 -0.000670185 5 6 0.000351844 -0.001540141 0.000663100 6 6 -0.000305271 0.000209142 0.000005003 7 7 -0.002116639 -0.000893845 -0.000163300 8 8 0.000445602 -0.001184518 0.000119677 9 8 0.002133468 0.001620142 0.000876685 10 6 0.001173789 0.005123715 -0.000623357 11 8 -0.002173450 -0.002200612 0.000117944 12 1 -0.000522900 -0.001243805 -0.000220274 13 1 -0.000004153 0.000231464 0.000297881 14 1 0.000004099 -0.000113292 -0.000006224 15 1 0.000007163 -0.000029406 -0.000010863 16 1 -0.000231172 0.000151244 -0.000126631 ------------------------------------------------------------------- Cartesian Forces: Max 0.005123715 RMS 0.001115209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002783810 RMS 0.000749529 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 10 11 DE= -1.34D-04 DEPred=-5.12D-04 R= 2.61D-01 Trust test= 2.61D-01 RLast= 3.71D-01 DXMaxT set to 1.78D-01 ITU= 0 1 -1 0 0 1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00425 0.01274 0.01331 0.01737 Eigenvalues --- 0.01762 0.01764 0.01765 0.01766 0.01770 Eigenvalues --- 0.01838 0.06241 0.09303 0.14400 0.15982 Eigenvalues --- 0.16000 0.16003 0.16103 0.20000 0.22005 Eigenvalues --- 0.22504 0.22998 0.24805 0.24895 0.26245 Eigenvalues --- 0.28066 0.31507 0.34288 0.34797 0.34813 Eigenvalues --- 0.34819 0.34882 0.35727 0.38409 0.40493 Eigenvalues --- 0.41726 0.41781 0.44716 0.54301 0.64544 Eigenvalues --- 0.81464 0.89852 RFO step: Lambda=-1.48078249D-04 EMin= 1.88776432D-03 Quartic linear search produced a step of -0.40881. Iteration 1 RMS(Cart)= 0.04040090 RMS(Int)= 0.00195679 Iteration 2 RMS(Cart)= 0.00205988 RMS(Int)= 0.00001721 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00001684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62372 0.00005 -0.00260 0.00223 -0.00037 2.62335 R2 2.62229 -0.00076 -0.00243 0.00198 -0.00045 2.62184 R3 2.04210 0.00026 0.00021 -0.00002 0.00019 2.04229 R4 2.63114 0.00007 -0.00118 0.00040 -0.00077 2.63036 R5 2.04612 -0.00001 -0.00043 0.00038 -0.00005 2.04607 R6 2.62098 0.00040 -0.00210 0.00200 -0.00009 2.62088 R7 2.04651 -0.00001 -0.00042 0.00037 -0.00006 2.04645 R8 2.64005 -0.00042 -0.00164 0.00174 0.00009 2.64014 R9 2.04551 0.00014 -0.00038 0.00079 0.00041 2.04592 R10 2.64436 -0.00095 -0.00051 0.00291 0.00240 2.64675 R11 2.83222 -0.00113 -0.00029 -0.00143 -0.00172 2.83051 R12 2.78979 -0.00087 -0.00204 0.00477 0.00273 2.79251 R13 2.31665 -0.00042 -0.00227 0.00277 0.00050 2.31715 R14 2.31601 -0.00278 -0.00007 -0.00534 -0.00542 2.31059 R15 2.28456 -0.00234 -0.00204 0.00016 -0.00189 2.28268 R16 2.07728 0.00060 -0.00026 -0.00009 -0.00036 2.07692 A1 2.07919 -0.00037 -0.00044 0.00165 0.00121 2.08040 A2 2.12152 0.00018 -0.00003 0.00000 -0.00003 2.12149 A3 2.08239 0.00020 0.00050 -0.00168 -0.00119 2.08120 A4 2.09423 0.00007 0.00010 -0.00024 -0.00014 2.09409 A5 2.08778 -0.00004 -0.00060 0.00059 -0.00000 2.08777 A6 2.10118 -0.00003 0.00049 -0.00036 0.00013 2.10131 A7 2.09551 0.00004 0.00027 -0.00051 -0.00024 2.09527 A8 2.09560 -0.00001 0.00009 0.00004 0.00013 2.09573 A9 2.09205 -0.00002 -0.00036 0.00045 0.00010 2.09215 A10 2.11638 -0.00063 0.00012 0.00087 0.00099 2.11737 A11 2.11645 0.00005 0.00017 -0.00065 -0.00048 2.11597 A12 2.05033 0.00059 -0.00028 -0.00023 -0.00051 2.04981 A13 2.04784 0.00048 -0.00107 0.00025 -0.00082 2.04703 A14 2.05340 0.00092 -0.00097 -0.00625 -0.00721 2.04619 A15 2.17919 -0.00139 0.00235 0.00595 0.00830 2.18749 A16 2.13288 0.00043 0.00105 -0.00203 -0.00099 2.13189 A17 2.03749 0.00113 -0.00384 -0.00116 -0.00502 2.03247 A18 2.11192 -0.00155 0.00286 0.00353 0.00638 2.11830 A19 2.04950 -0.00032 0.00371 -0.00208 0.00165 2.05115 A20 2.04762 0.00067 -0.00127 0.00273 0.00147 2.04909 A21 2.18578 -0.00032 -0.00234 -0.00084 -0.00317 2.18261 A22 2.13179 -0.00069 0.00089 -0.00794 -0.00698 2.12481 A23 2.04482 -0.00033 0.00330 -0.00477 -0.00140 2.04342 A24 2.10657 0.00101 -0.00476 0.01270 0.00801 2.11459 D1 -0.01695 0.00008 -0.00101 0.00315 0.00215 -0.01481 D2 3.12256 0.00009 0.00198 -0.00288 -0.00089 3.12166 D3 3.13885 0.00001 -0.00315 0.00571 0.00258 3.14142 D4 -0.00483 0.00001 -0.00015 -0.00032 -0.00046 -0.00529 D5 0.02316 -0.00016 -0.00242 0.00491 0.00249 0.02565 D6 -3.07343 -0.00027 -0.00423 -0.00394 -0.00814 -3.08157 D7 -3.13232 -0.00008 -0.00034 0.00242 0.00208 -3.13024 D8 0.05428 -0.00019 -0.00215 -0.00643 -0.00856 0.04572 D9 -0.00452 0.00005 0.00320 -0.00541 -0.00222 -0.00674 D10 -3.13792 -0.00001 0.00096 -0.00207 -0.00111 -3.13903 D11 3.13918 0.00005 0.00018 0.00067 0.00084 3.14002 D12 0.00578 -0.00001 -0.00206 0.00401 0.00195 0.00772 D13 0.02085 -0.00012 -0.00201 -0.00035 -0.00237 0.01849 D14 -3.11232 -0.00020 -0.00323 0.00147 -0.00176 -3.11408 D15 -3.12892 -0.00006 0.00023 -0.00369 -0.00347 -3.13238 D16 0.02109 -0.00015 -0.00099 -0.00187 -0.00286 0.01823 D17 -0.01484 0.00004 -0.00129 0.00801 0.00672 -0.00812 D18 -3.08065 -0.00014 -0.00599 0.00839 0.00241 -3.07824 D19 3.11864 0.00012 -0.00011 0.00625 0.00614 3.12478 D20 0.05284 -0.00006 -0.00481 0.00663 0.00182 0.05466 D21 -0.00731 0.00009 0.00354 -0.01036 -0.00682 -0.01413 D22 3.08739 0.00028 0.00527 -0.00126 0.00403 3.09142 D23 3.05246 0.00040 0.00846 -0.01138 -0.00291 3.04955 D24 -0.13602 0.00059 0.01020 -0.00228 0.00794 -0.12808 D25 -0.36618 0.00197 0.07896 -0.04023 0.03873 -0.32746 D26 2.77240 -0.00082 0.05691 -0.04413 0.01278 2.78518 D27 2.85747 0.00168 0.07403 -0.03949 0.03455 2.89202 D28 -0.28713 -0.00112 0.05198 -0.04339 0.00859 -0.27853 D29 2.48440 0.00132 0.03869 0.08099 0.11968 2.60408 D30 -0.63295 0.00019 0.03276 0.08905 0.12182 -0.51113 D31 -0.61277 0.00116 0.03694 0.07240 0.10934 -0.50343 D32 2.55307 0.00002 0.03101 0.08046 0.11147 2.66454 Item Value Threshold Converged? Maximum Force 0.002784 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.198234 0.001800 NO RMS Displacement 0.040384 0.001200 NO Predicted change in Energy=-2.243995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030798 -0.045157 -0.028021 2 6 0 0.035689 -0.027792 1.360080 3 6 0 1.243445 0.009601 2.051015 4 6 0 2.442335 0.021444 1.353844 5 6 0 2.470132 0.018558 -0.042979 6 6 0 1.238629 -0.006881 -0.709641 7 7 0 1.160779 0.051286 -2.184176 8 8 0 2.058577 0.640372 -2.776177 9 8 0 0.190576 -0.467737 -2.717420 10 6 0 3.813443 -0.052213 -0.701788 11 8 0 4.827888 0.226313 -0.108116 12 1 0 3.841484 -0.396653 -1.745105 13 1 0 3.393014 0.024932 1.871860 14 1 0 1.249088 0.020790 3.133879 15 1 0 -0.903493 -0.038676 1.898714 16 1 0 -0.891883 -0.074304 -0.589977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388218 0.000000 3 C 2.407468 1.391928 0.000000 4 C 2.780198 2.407158 1.386913 0.000000 5 C 2.440212 2.810202 2.426861 1.397103 0.000000 6 C 1.387418 2.394002 2.760710 2.389076 1.400602 7 N 2.436220 3.719386 4.236203 3.763092 2.510020 8 O 3.483418 4.652649 4.936000 4.193736 2.833091 9 O 2.727081 4.104089 4.906563 4.678131 3.547603 10 C 3.842189 4.303873 3.766515 2.472041 1.497839 11 O 4.805433 5.018500 4.190113 2.805381 2.367788 12 H 4.194432 4.925678 4.617941 3.425771 2.224913 13 H 3.862507 3.396517 2.157077 1.082655 2.125644 14 H 3.389128 2.149665 1.082937 2.142980 3.403437 15 H 2.141319 1.082732 2.152874 3.390437 3.892916 16 H 1.080733 2.159924 3.397279 3.860650 3.407488 6 7 8 9 10 6 C 0.000000 7 N 1.477734 0.000000 8 O 2.315561 1.226184 0.000000 9 O 2.311272 1.222713 2.172736 0.000000 10 C 2.575225 3.040528 2.803983 4.166605 0.000000 11 O 3.646778 4.217623 3.867697 5.366081 1.207941 12 H 2.828244 2.753109 2.305925 3.778832 1.099061 13 H 3.362519 4.629795 4.874807 5.617813 2.608904 14 H 3.843634 5.318876 5.997326 5.966306 4.614498 15 H 3.375384 4.575949 5.575803 4.763379 5.386305 16 H 2.134935 2.602051 3.741049 2.419199 4.706706 11 12 13 14 15 11 O 0.000000 12 H 2.010177 0.000000 13 H 2.453513 3.668964 0.000000 14 H 4.833279 5.540691 2.487795 0.000000 15 H 6.078348 5.993361 4.297062 2.482493 0.000000 16 H 5.747899 4.882929 4.942755 4.296499 2.488973 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 -0.140323 -1.800189 0.047546 2 6 0 1.179366 -2.229192 0.086586 3 6 0 2.214422 -1.299145 0.052915 4 6 0 1.928486 0.055576 -0.027690 5 6 0 0.610855 0.519277 -0.054642 6 6 0 -0.408526 -0.440036 -0.007050 7 7 0 -1.832698 -0.047814 0.032837 8 8 0 -2.109611 1.028854 0.550171 9 8 0 -2.646515 -0.835697 -0.427565 10 6 0 0.406124 1.993031 -0.226851 11 8 0 1.289700 2.787195 -0.008404 12 1 0 -0.577886 2.322516 -0.588928 13 1 0 2.718519 0.793955 -0.080488 14 1 0 3.244477 -1.632246 0.080894 15 1 0 1.396218 -3.288207 0.148008 16 1 0 -0.963458 -2.500067 0.072149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4099124 1.2132458 0.6675559 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.4961908325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 1.43D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261973/Gau-96445.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999512 0.002388 0.000137 0.031149 Ang= 3.58 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) = -550.236021568 A.U. after 14 cycles NFock= 14 Conv=0.26D-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 0.000140952 0.000047455 0.000443491 2 6 -0.000109577 0.000144074 0.000009330 3 6 -0.000308886 -0.000082809 0.000053426 4 6 0.000571285 0.000047129 -0.000404600 5 6 -0.001042393 -0.000270822 0.000531034 6 6 -0.000317362 -0.000621369 -0.000451144 7 7 -0.000017689 0.001320118 0.001597949 8 8 0.000256419 -0.000380678 -0.000364227 9 8 0.000061067 -0.000591917 -0.000904479 10 6 0.000450434 0.001083366 -0.000872593 11 8 0.000151325 -0.000459496 -0.000159008 12 1 0.000266910 -0.000381054 0.000336896 13 1 -0.000163463 0.000120292 0.000092788 14 1 0.000024526 -0.000010460 0.000045901 15 1 -0.000015517 -0.000127331 0.000011969 16 1 0.000051969 0.000163501 0.000033269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001597949 RMS 0.000492026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001100870 RMS 0.000337523 Search for a local minimum. Step number 12 out of a maximum of 82 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 7 8 10 11 12 DE= -1.96D-04 DEPred=-2.24D-04 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 3.0000D-01 7.1798D-01 Trust test= 8.72D-01 RLast= 2.39D-01 DXMaxT set to 3.00D-01 ITU= 1 0 1 -1 0 0 1 0 -1 -1 1 0 Eigenvalues --- 0.00180 0.00579 0.01307 0.01333 0.01727 Eigenvalues --- 0.01756 0.01765 0.01765 0.01766 0.01773 Eigenvalues --- 0.01846 0.07020 0.10143 0.14493 0.15913 Eigenvalues --- 0.15999 0.16004 0.16022 0.19928 0.22019 Eigenvalues --- 0.22393 0.22666 0.24663 0.24974 0.26175 Eigenvalues --- 0.29352 0.31717 0.34529 0.34797 0.34813 Eigenvalues --- 0.34851 0.34878 0.35602 0.38406 0.40189 Eigenvalues --- 0.41688 0.41792 0.44167 0.53009 0.64294 Eigenvalues --- 0.80988 0.88605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 RFO step: Lambda=-4.83423172D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90768 0.09232 Iteration 1 RMS(Cart)= 0.00753614 RMS(Int)= 0.00005239 Iteration 2 RMS(Cart)= 0.00005072 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62335 -0.00003 0.00003 -0.00049 -0.00045 2.62290 R2 2.62184 0.00012 0.00004 -0.00059 -0.00055 2.62129 R3 2.04229 -0.00007 -0.00002 -0.00003 -0.00004 2.04225 R4 2.63036 0.00001 0.00007 -0.00031 -0.00024 2.63012 R5 2.04607 0.00002 0.00000 -0.00006 -0.00005 2.04602 R6 2.62088 0.00036 0.00001 0.00051 0.00051 2.62140 R7 2.04645 0.00005 0.00001 0.00001 0.00001 2.04647 R8 2.64014 -0.00016 -0.00001 -0.00099 -0.00100 2.63914 R9 2.04592 -0.00010 -0.00004 -0.00026 -0.00030 2.04563 R10 2.64675 -0.00023 -0.00022 -0.00083 -0.00105 2.64570 R11 2.83051 0.00107 0.00016 0.00155 0.00171 2.83222 R12 2.79251 -0.00033 -0.00025 -0.00164 -0.00189 2.79062 R13 2.31715 0.00018 -0.00005 -0.00019 -0.00024 2.31691 R14 2.31059 0.00060 0.00050 0.00065 0.00115 2.31175 R15 2.28268 -0.00006 0.00017 -0.00103 -0.00086 2.28182 R16 2.07692 -0.00019 0.00003 -0.00027 -0.00024 2.07668 A1 2.08040 0.00005 -0.00011 -0.00028 -0.00040 2.08000 A2 2.12149 -0.00002 0.00000 -0.00007 -0.00006 2.12143 A3 2.08120 -0.00002 0.00011 0.00034 0.00045 2.08165 A4 2.09409 -0.00010 0.00001 -0.00014 -0.00013 2.09397 A5 2.08777 0.00005 0.00000 0.00008 0.00008 2.08785 A6 2.10131 0.00005 -0.00001 0.00006 0.00005 2.10136 A7 2.09527 0.00004 0.00002 0.00049 0.00051 2.09579 A8 2.09573 0.00001 -0.00001 -0.00016 -0.00017 2.09555 A9 2.09215 -0.00004 -0.00001 -0.00032 -0.00033 2.09182 A10 2.11737 -0.00011 -0.00009 -0.00087 -0.00097 2.11640 A11 2.11597 -0.00011 0.00004 -0.00067 -0.00062 2.11535 A12 2.04981 0.00022 0.00005 0.00154 0.00158 2.05140 A13 2.04703 0.00012 0.00008 0.00052 0.00059 2.04762 A14 2.04619 0.00024 0.00067 0.00072 0.00139 2.04758 A15 2.18749 -0.00035 -0.00077 -0.00122 -0.00199 2.18550 A16 2.13189 0.00001 0.00009 0.00041 0.00050 2.13239 A17 2.03247 0.00109 0.00046 0.00300 0.00346 2.03593 A18 2.11830 -0.00110 -0.00059 -0.00355 -0.00415 2.11416 A19 2.05115 -0.00007 -0.00015 0.00036 0.00020 2.05135 A20 2.04909 0.00083 -0.00014 0.00289 0.00274 2.05183 A21 2.18261 -0.00073 0.00029 -0.00303 -0.00275 2.17986 A22 2.12481 0.00030 0.00064 0.00016 0.00079 2.12561 A23 2.04342 0.00007 0.00013 0.00033 0.00045 2.04386 A24 2.11459 -0.00039 -0.00074 -0.00084 -0.00159 2.11299 D1 -0.01481 0.00007 -0.00020 0.00397 0.00377 -0.01103 D2 3.12166 0.00008 0.00008 0.00408 0.00417 3.12583 D3 3.14142 0.00010 -0.00024 0.00465 0.00441 -3.13735 D4 -0.00529 0.00011 0.00004 0.00476 0.00481 -0.00048 D5 0.02565 -0.00008 -0.00023 -0.00419 -0.00442 0.02123 D6 -3.08157 0.00006 0.00075 0.00059 0.00135 -3.08023 D7 -3.13024 -0.00011 -0.00019 -0.00485 -0.00505 -3.13529 D8 0.04572 0.00003 0.00079 -0.00008 0.00072 0.04644 D9 -0.00674 0.00001 0.00020 0.00028 0.00049 -0.00625 D10 -3.13903 -0.00002 0.00010 -0.00141 -0.00131 -3.14034 D11 3.14002 -0.00000 -0.00008 0.00017 0.00009 3.14011 D12 0.00772 -0.00003 -0.00018 -0.00153 -0.00171 0.00602 D13 0.01849 -0.00008 0.00022 -0.00453 -0.00431 0.01417 D14 -3.11408 -0.00007 0.00016 -0.00392 -0.00375 -3.11784 D15 -3.13238 -0.00004 0.00032 -0.00284 -0.00252 -3.13491 D16 0.01823 -0.00004 0.00026 -0.00223 -0.00196 0.01627 D17 -0.00812 0.00007 -0.00062 0.00429 0.00367 -0.00445 D18 -3.07824 0.00007 -0.00022 0.00416 0.00394 -3.07430 D19 3.12478 0.00006 -0.00057 0.00369 0.00312 3.12790 D20 0.05466 0.00006 -0.00017 0.00355 0.00338 0.05804 D21 -0.01413 0.00001 0.00063 0.00009 0.00072 -0.01341 D22 3.09142 -0.00009 -0.00037 -0.00479 -0.00515 3.08627 D23 3.04955 0.00004 0.00027 0.00033 0.00059 3.05015 D24 -0.12808 -0.00006 -0.00073 -0.00455 -0.00527 -0.13336 D25 -0.32746 0.00040 -0.00358 -0.00469 -0.00826 -0.33572 D26 2.78518 -0.00044 -0.00118 -0.01860 -0.01978 2.76541 D27 2.89202 0.00038 -0.00319 -0.00492 -0.00811 2.88391 D28 -0.27853 -0.00046 -0.00079 -0.01883 -0.01962 -0.29816 D29 2.60408 0.00045 -0.01105 0.00404 -0.00701 2.59707 D30 -0.51113 -0.00068 -0.01125 -0.00486 -0.01611 -0.52724 D31 -0.50343 0.00056 -0.01009 0.00869 -0.00141 -0.50484 D32 2.66454 -0.00056 -0.01029 -0.00021 -0.01050 2.65404 Item Value Threshold Converged? Maximum Force 0.001101 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.038275 0.001800 NO RMS Displacement 0.007538 0.001200 NO Predicted change in Energy=-2.420020D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029141 -0.043928 -0.026588 2 6 0 0.035018 -0.029277 1.361301 3 6 0 1.243203 0.008257 2.051217 4 6 0 2.442064 0.023552 1.353521 5 6 0 2.468082 0.018877 -0.042801 6 6 0 1.236619 -0.007380 -0.708336 7 7 0 1.163649 0.055653 -2.181917 8 8 0 2.061101 0.649987 -2.768912 9 8 0 0.202862 -0.472885 -2.724188 10 6 0 3.810435 -0.053113 -0.705481 11 8 0 4.825855 0.233609 -0.118341 12 1 0 3.838215 -0.416908 -1.742080 13 1 0 3.392428 0.030685 1.871750 14 1 0 1.249535 0.018558 3.134093 15 1 0 -0.903685 -0.042749 1.900657 16 1 0 -0.894021 -0.069054 -0.587904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387978 0.000000 3 C 2.407061 1.391799 0.000000 4 C 2.780549 2.407638 1.387185 0.000000 5 C 2.439804 2.809559 2.425975 1.396573 0.000000 6 C 1.387127 2.393266 2.759605 2.388579 1.400046 7 N 2.437718 3.719599 4.234147 3.759614 2.505737 8 O 3.482919 4.650277 4.930966 4.187124 2.827652 9 O 2.737011 4.112928 4.911039 4.678481 3.544416 10 C 3.841766 4.304175 3.767470 2.473420 1.498745 11 O 4.805613 5.021013 4.194421 2.809442 2.368736 12 H 4.194172 4.923976 4.615621 3.424323 2.225920 13 H 3.862765 3.396521 2.156822 1.082499 2.126043 14 H 3.388683 2.149449 1.082943 2.143032 3.402575 15 H 2.141130 1.082705 2.152766 3.390839 3.892255 16 H 1.080710 2.159651 3.396860 3.860980 3.407140 6 7 8 9 10 6 C 0.000000 7 N 1.476733 0.000000 8 O 2.314709 1.226057 0.000000 9 O 2.312792 1.223324 2.171611 0.000000 10 C 2.574224 3.032684 2.795043 4.155234 0.000000 11 O 3.645379 4.207347 3.852630 5.353657 1.207486 12 H 2.829248 2.751377 2.313176 3.766094 1.098934 13 H 3.362410 4.626046 4.867413 5.616899 2.612254 14 H 3.842538 5.316833 5.991896 5.971306 4.615806 15 H 3.374759 4.577222 5.574470 4.774793 5.386556 16 H 2.134932 2.605846 3.742535 2.435147 4.705952 11 12 13 14 15 11 O 0.000000 12 H 2.008764 0.000000 13 H 2.460966 3.668628 0.000000 14 H 4.838868 5.537866 2.487096 0.000000 15 H 6.081148 5.991256 4.296838 2.482233 0.000000 16 H 5.747093 4.883358 4.943024 4.296017 2.488718 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 -0.099932 -1.805657 0.049737 2 6 0 1.228829 -2.205091 0.086204 3 6 0 2.242623 -1.252142 0.051322 4 6 0 1.926872 0.096336 -0.027353 5 6 0 0.599441 0.529359 -0.056206 6 6 0 -0.397806 -0.452125 -0.008078 7 7 0 -1.827775 -0.086109 0.036200 8 8 0 -2.123154 0.983480 0.557685 9 8 0 -2.630326 -0.881039 -0.433395 10 6 0 0.358783 1.998258 -0.231290 11 8 0 1.219055 2.815067 -0.005954 12 1 0 -0.625959 2.302328 -0.612712 13 1 0 2.700828 0.851504 -0.077519 14 1 0 3.279872 -1.562208 0.078527 15 1 0 1.469421 -3.259019 0.146204 16 1 0 -0.907202 -2.523549 0.079387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4083957 1.2158394 0.6684766 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6204386150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 1.44D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261973/Gau-96445.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999942 -0.000162 -0.000240 -0.010733 Ang= -1.23 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) = -550.236048612 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 -0.000042576 -0.000125514 0.000031130 2 6 -0.000130248 0.000033344 0.000172845 3 6 -0.000163298 0.000058238 0.000157803 4 6 0.000344736 -0.000102184 -0.000149991 5 6 -0.000416412 0.000038083 0.000163816 6 6 -0.000303541 0.000049327 -0.000532480 7 7 -0.000085448 -0.000113684 0.000127788 8 8 0.000466016 0.000244814 -0.000024663 9 8 -0.000155848 -0.000118256 0.000193961 10 6 0.000101188 0.000060502 -0.000384801 11 8 0.000405968 0.000045360 0.000140763 12 1 0.000014193 -0.000086410 0.000016135 13 1 -0.000024377 0.000014148 0.000072564 14 1 0.000019865 -0.000003775 0.000044958 15 1 -0.000023220 -0.000026914 0.000023644 16 1 -0.000006996 0.000032919 -0.000053472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532480 RMS 0.000183375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000566644 RMS 0.000144868 Search for a local minimum. Step number 13 out of a maximum of 82 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 7 8 10 11 12 13 DE= -2.70D-05 DEPred=-2.42D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-02 DXNew= 5.0454D-01 1.2282D-01 Trust test= 1.12D+00 RLast= 4.09D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 -1 0 0 1 0 -1 -1 1 0 Eigenvalues --- 0.00153 0.00573 0.01302 0.01352 0.01705 Eigenvalues --- 0.01755 0.01765 0.01766 0.01769 0.01786 Eigenvalues --- 0.01848 0.06855 0.10110 0.14564 0.15783 Eigenvalues --- 0.16000 0.16003 0.16031 0.20052 0.21964 Eigenvalues --- 0.22503 0.22852 0.24168 0.24914 0.27823 Eigenvalues --- 0.28429 0.33145 0.34520 0.34800 0.34812 Eigenvalues --- 0.34825 0.35063 0.35393 0.38407 0.39938 Eigenvalues --- 0.41621 0.41800 0.45119 0.51870 0.64731 Eigenvalues --- 0.82022 0.88348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 RFO step: Lambda=-7.30213555D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.89053 -0.75587 -0.13465 Iteration 1 RMS(Cart)= 0.00672405 RMS(Int)= 0.00005312 Iteration 2 RMS(Cart)= 0.00005379 RMS(Int)= 0.00001006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62290 0.00024 -0.00045 0.00089 0.00044 2.62334 R2 2.62129 0.00018 -0.00055 0.00072 0.00017 2.62146 R3 2.04225 0.00003 -0.00001 0.00011 0.00009 2.04234 R4 2.63012 0.00013 -0.00032 0.00046 0.00013 2.63025 R5 2.04602 0.00003 -0.00005 0.00011 0.00006 2.04608 R6 2.62140 0.00031 0.00045 0.00039 0.00083 2.62223 R7 2.04647 0.00004 0.00000 0.00011 0.00011 2.04658 R8 2.63914 0.00008 -0.00088 0.00076 -0.00012 2.63902 R9 2.04563 0.00001 -0.00021 0.00020 -0.00001 2.04562 R10 2.64570 0.00015 -0.00061 0.00092 0.00030 2.64601 R11 2.83222 0.00057 0.00129 0.00081 0.00210 2.83432 R12 2.79062 -0.00031 -0.00132 -0.00003 -0.00135 2.78927 R13 2.31691 0.00047 -0.00015 0.00088 0.00074 2.31765 R14 2.31175 0.00009 0.00030 -0.00053 -0.00023 2.31152 R15 2.28182 0.00042 -0.00102 0.00124 0.00021 2.28203 R16 2.07668 0.00001 -0.00026 0.00031 0.00005 2.07674 A1 2.08000 0.00003 -0.00019 0.00020 0.00001 2.08001 A2 2.12143 0.00003 -0.00006 0.00034 0.00028 2.12170 A3 2.08165 -0.00006 0.00024 -0.00055 -0.00031 2.08135 A4 2.09397 -0.00005 -0.00013 -0.00006 -0.00020 2.09377 A5 2.08785 0.00003 0.00007 0.00009 0.00016 2.08801 A6 2.10136 0.00001 0.00006 -0.00003 0.00004 2.10139 A7 2.09579 0.00001 0.00043 -0.00019 0.00023 2.09602 A8 2.09555 0.00001 -0.00014 0.00015 0.00001 2.09557 A9 2.09182 -0.00003 -0.00028 0.00003 -0.00025 2.09157 A10 2.11640 -0.00002 -0.00073 0.00045 -0.00028 2.11612 A11 2.11535 -0.00007 -0.00062 0.00004 -0.00058 2.11477 A12 2.05140 0.00009 0.00134 -0.00048 0.00087 2.05226 A13 2.04762 0.00004 0.00042 -0.00026 0.00015 2.04777 A14 2.04758 0.00001 0.00026 -0.00054 -0.00028 2.04730 A15 2.18550 -0.00005 -0.00065 0.00065 0.00000 2.18550 A16 2.13239 -0.00002 0.00031 -0.00023 0.00007 2.13245 A17 2.03593 0.00029 0.00241 -0.00094 0.00147 2.03740 A18 2.11416 -0.00027 -0.00283 0.00130 -0.00154 2.11262 A19 2.05135 -0.00016 0.00040 -0.00104 -0.00066 2.05069 A20 2.05183 -0.00022 0.00264 -0.00290 -0.00028 2.05156 A21 2.17986 0.00038 -0.00287 0.00383 0.00094 2.18081 A22 2.12561 0.00013 -0.00023 0.00081 0.00053 2.12614 A23 2.04386 -0.00007 0.00021 -0.00070 -0.00054 2.04333 A24 2.11299 -0.00007 -0.00034 0.00020 -0.00019 2.11281 D1 -0.01103 -0.00001 0.00365 -0.00368 -0.00003 -0.01106 D2 3.12583 -0.00000 0.00359 -0.00314 0.00046 3.12629 D3 -3.13735 0.00002 0.00428 -0.00236 0.00192 -3.13542 D4 -0.00048 0.00003 0.00422 -0.00182 0.00240 0.00192 D5 0.02123 0.00002 -0.00360 0.00440 0.00080 0.02203 D6 -3.08023 0.00002 0.00010 0.00085 0.00096 -3.07926 D7 -3.13529 -0.00001 -0.00422 0.00312 -0.00109 -3.13638 D8 0.04644 -0.00001 -0.00051 -0.00043 -0.00093 0.04551 D9 -0.00625 -0.00001 0.00013 -0.00087 -0.00074 -0.00699 D10 -3.14034 0.00001 -0.00132 0.00144 0.00013 -3.14021 D11 3.14011 -0.00002 0.00019 -0.00142 -0.00122 3.13889 D12 0.00602 -0.00000 -0.00126 0.00090 -0.00036 0.00566 D13 0.01417 0.00003 -0.00416 0.00492 0.00076 0.01493 D14 -3.11784 0.00001 -0.00358 0.00330 -0.00027 -3.11811 D15 -3.13491 0.00001 -0.00271 0.00261 -0.00011 -3.13501 D16 0.01627 -0.00001 -0.00213 0.00099 -0.00114 0.01513 D17 -0.00445 -0.00002 0.00417 -0.00418 -0.00001 -0.00446 D18 -3.07430 0.00000 0.00383 -0.00211 0.00173 -3.07258 D19 3.12790 0.00000 0.00360 -0.00262 0.00098 3.12888 D20 0.05804 0.00002 0.00326 -0.00055 0.00272 0.06076 D21 -0.01341 -0.00001 -0.00028 -0.00050 -0.00078 -0.01419 D22 3.08627 0.00001 -0.00405 0.00316 -0.00088 3.08539 D23 3.05015 -0.00002 0.00014 -0.00281 -0.00268 3.04747 D24 -0.13336 -0.00000 -0.00363 0.00084 -0.00278 -0.13613 D25 -0.33572 0.00003 -0.00214 -0.01409 -0.01624 -0.35196 D26 2.76541 -0.00009 -0.01589 -0.00537 -0.02126 2.74414 D27 2.88391 0.00004 -0.00257 -0.01179 -0.01436 2.86955 D28 -0.29816 -0.00007 -0.01632 -0.00307 -0.01938 -0.31754 D29 2.59707 0.00004 0.00987 0.00035 0.01022 2.60729 D30 -0.52724 -0.00000 0.00206 0.00746 0.00952 -0.51771 D31 -0.50484 0.00003 0.01347 -0.00313 0.01034 -0.49449 D32 2.65404 -0.00001 0.00566 0.00399 0.00964 2.66369 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.035779 0.001800 NO RMS Displacement 0.006724 0.001200 NO Predicted change in Energy=-3.652649D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028218 -0.045159 -0.026426 2 6 0 0.034410 -0.031148 1.361701 3 6 0 1.242905 0.007735 2.051142 4 6 0 2.442002 0.024134 1.352999 5 6 0 2.467357 0.020143 -0.043274 6 6 0 1.235554 -0.006590 -0.708500 7 7 0 1.164317 0.058291 -2.181369 8 8 0 2.068356 0.645050 -2.766690 9 8 0 0.199402 -0.461511 -2.724480 10 6 0 3.810495 -0.053039 -0.706741 11 8 0 4.825136 0.247970 -0.125197 12 1 0 3.839530 -0.435841 -1.736467 13 1 0 3.392148 0.032572 1.871596 14 1 0 1.249714 0.017425 3.134080 15 1 0 -0.904074 -0.046619 1.901448 16 1 0 -0.894969 -0.069527 -0.587830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388211 0.000000 3 C 2.407187 1.391870 0.000000 4 C 2.781001 2.408242 1.387625 0.000000 5 C 2.440071 2.809949 2.426110 1.396509 0.000000 6 C 1.387218 2.393550 2.759688 2.388773 1.400206 7 N 2.438279 3.719951 4.233542 3.758378 2.504160 8 O 3.485340 4.651644 4.929405 4.182939 2.822535 9 O 2.735351 4.112092 4.910769 4.678775 3.544640 10 C 3.842982 4.305549 3.768571 2.474118 1.499855 11 O 4.806881 5.023926 4.198397 2.813271 2.370177 12 H 4.195589 4.923551 4.613588 3.421909 2.226586 13 H 3.863231 3.396831 2.156872 1.082494 2.126528 14 H 3.388918 2.149570 1.083003 2.143326 3.402681 15 H 2.141464 1.082737 2.152878 3.391463 3.892679 16 H 1.080760 2.160066 3.397153 3.861471 3.407318 6 7 8 9 10 6 C 0.000000 7 N 1.476018 0.000000 8 O 2.313944 1.226448 0.000000 9 O 2.311869 1.223202 2.172383 0.000000 10 C 2.575361 3.031366 2.786712 4.156695 0.000000 11 O 3.645565 4.203025 3.838618 5.353228 1.207599 12 H 2.832254 2.756604 2.316622 3.771916 1.098962 13 H 3.362934 4.624978 4.862227 5.617976 2.613459 14 H 3.842681 5.316292 5.990256 5.971202 4.616760 15 H 3.375121 4.578061 5.577209 4.773783 5.387936 16 H 2.134865 2.606983 3.746911 2.432401 4.706995 11 12 13 14 15 11 O 0.000000 12 H 2.008783 0.000000 13 H 2.467191 3.665744 0.000000 14 H 4.843520 5.534874 2.486789 0.000000 15 H 6.084236 5.990634 4.297056 2.482395 0.000000 16 H 5.747559 4.885594 4.943538 4.296491 2.489400 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 -0.088454 -1.807573 0.048998 2 6 0 1.243055 -2.198571 0.085517 3 6 0 2.250599 -1.238908 0.050802 4 6 0 1.926195 0.107923 -0.028648 5 6 0 0.595984 0.532116 -0.057525 6 6 0 -0.395003 -0.455879 -0.008652 7 7 0 -1.826020 -0.097042 0.036683 8 8 0 -2.124598 0.976671 0.548703 9 8 0 -2.625542 -0.900608 -0.422959 10 6 0 0.345764 2.000159 -0.235868 11 8 0 1.195431 2.824446 0.002693 12 1 0 -0.633920 2.295496 -0.636758 13 1 0 2.695784 0.867562 -0.078405 14 1 0 3.289930 -1.542143 0.077915 15 1 0 1.490561 -3.250962 0.144959 16 1 0 -0.891375 -2.530333 0.080264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4068122 1.2183029 0.6684258 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6387922153 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 1.44D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261973/Gau-96445.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 0.000211 -0.000096 -0.003172 Ang= 0.36 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) = -550.236051894 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 -0.000004274 0.000046701 0.000084987 2 6 0.000005255 -0.000033997 0.000052342 3 6 -0.000053787 -0.000035426 0.000028751 4 6 0.000109911 0.000054199 -0.000095211 5 6 -0.000080053 0.000002604 0.000082911 6 6 -0.000043134 0.000003233 -0.000195870 7 7 0.000150252 0.000026219 0.000209812 8 8 0.000047084 0.000029182 -0.000063865 9 8 -0.000143195 -0.000071341 -0.000148839 10 6 0.000080015 -0.000111222 0.000056838 11 8 -0.000064794 0.000045081 0.000008236 12 1 -0.000033447 0.000046904 -0.000055084 13 1 -0.000001502 -0.000013688 0.000038414 14 1 0.000014830 0.000011782 0.000005271 15 1 0.000000151 0.000011467 0.000001096 16 1 0.000016688 -0.000011698 -0.000009789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209812 RMS 0.000072952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209426 RMS 0.000045949 Search for a local minimum. Step number 14 out of a maximum of 82 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 8 10 11 12 13 14 DE= -3.28D-06 DEPred=-3.65D-06 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 5.0454D-01 1.2564D-01 Trust test= 8.99D-01 RLast= 4.19D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 1 -1 0 0 1 0 -1 -1 1 0 Eigenvalues --- 0.00169 0.00575 0.01317 0.01359 0.01715 Eigenvalues --- 0.01755 0.01765 0.01766 0.01772 0.01794 Eigenvalues --- 0.01883 0.07251 0.09661 0.14586 0.15430 Eigenvalues --- 0.16001 0.16004 0.16047 0.20127 0.21519 Eigenvalues --- 0.22275 0.22548 0.23294 0.25115 0.27561 Eigenvalues --- 0.29421 0.33669 0.34683 0.34800 0.34812 Eigenvalues --- 0.34836 0.35263 0.35431 0.38554 0.39858 Eigenvalues --- 0.41584 0.41799 0.45279 0.51081 0.65060 Eigenvalues --- 0.81479 0.87703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 RFO step: Lambda=-7.24035035D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87059 0.14172 -0.00588 -0.00643 Iteration 1 RMS(Cart)= 0.00086329 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62334 0.00006 -0.00006 0.00022 0.00015 2.62349 R2 2.62146 0.00006 -0.00003 0.00020 0.00017 2.62163 R3 2.04234 -0.00001 -0.00001 -0.00002 -0.00003 2.04231 R4 2.63025 -0.00001 -0.00003 -0.00001 -0.00004 2.63022 R5 2.04608 0.00000 -0.00001 0.00001 0.00000 2.04608 R6 2.62223 0.00004 -0.00010 0.00022 0.00012 2.62235 R7 2.04658 0.00001 -0.00001 0.00004 0.00002 2.04660 R8 2.63902 -0.00003 0.00000 -0.00009 -0.00009 2.63893 R9 2.04562 0.00002 0.00000 0.00004 0.00004 2.04565 R10 2.64601 0.00001 -0.00004 0.00018 0.00014 2.64615 R11 2.83432 -0.00002 -0.00026 0.00037 0.00011 2.83443 R12 2.78927 -0.00000 0.00017 -0.00033 -0.00016 2.78911 R13 2.31765 0.00008 -0.00010 0.00015 0.00005 2.31770 R14 2.31152 0.00021 0.00001 0.00044 0.00045 2.31197 R15 2.28203 -0.00004 -0.00005 0.00001 -0.00004 2.28199 R16 2.07674 0.00003 -0.00001 0.00005 0.00004 2.07677 A1 2.08001 0.00003 0.00000 0.00020 0.00020 2.08021 A2 2.12170 0.00000 -0.00004 0.00009 0.00005 2.12175 A3 2.08135 -0.00003 0.00004 -0.00028 -0.00024 2.08111 A4 2.09377 0.00000 0.00002 -0.00002 -0.00000 2.09377 A5 2.08801 -0.00000 -0.00002 0.00003 0.00001 2.08802 A6 2.10139 -0.00000 -0.00000 -0.00000 -0.00001 2.10139 A7 2.09602 -0.00001 -0.00003 -0.00003 -0.00005 2.09597 A8 2.09557 0.00002 -0.00000 0.00013 0.00012 2.09569 A9 2.09157 -0.00001 0.00003 -0.00010 -0.00007 2.09150 A10 2.11612 -0.00002 0.00003 -0.00006 -0.00003 2.11608 A11 2.11477 -0.00003 0.00006 -0.00029 -0.00022 2.11455 A12 2.05226 0.00004 -0.00010 0.00034 0.00025 2.05251 A13 2.04777 0.00009 -0.00002 0.00032 0.00030 2.04807 A14 2.04730 -0.00006 0.00001 -0.00038 -0.00038 2.04692 A15 2.18550 -0.00003 0.00003 0.00009 0.00012 2.18562 A16 2.13245 -0.00010 -0.00001 -0.00039 -0.00040 2.13205 A17 2.03740 0.00016 -0.00018 0.00071 0.00053 2.03793 A18 2.11262 -0.00006 0.00019 -0.00031 -0.00012 2.11250 A19 2.05069 -0.00000 0.00010 0.00004 0.00014 2.05083 A20 2.05156 0.00007 0.00008 0.00003 0.00011 2.05167 A21 2.18081 -0.00007 -0.00018 -0.00007 -0.00024 2.18056 A22 2.12614 -0.00006 -0.00010 -0.00017 -0.00028 2.12586 A23 2.04333 0.00000 0.00007 -0.00006 0.00001 2.04333 A24 2.11281 0.00006 0.00006 0.00028 0.00033 2.11314 D1 -0.01106 0.00001 0.00006 0.00036 0.00043 -0.01063 D2 3.12629 -0.00000 -0.00001 -0.00004 -0.00006 3.12623 D3 -3.13542 -0.00000 -0.00018 0.00018 0.00000 -3.13542 D4 0.00192 -0.00001 -0.00025 -0.00023 -0.00048 0.00144 D5 0.02203 -0.00001 -0.00014 -0.00021 -0.00035 0.02168 D6 -3.07926 -0.00001 -0.00016 -0.00038 -0.00054 -3.07980 D7 -3.13638 0.00000 0.00009 -0.00003 0.00007 -3.13631 D8 0.04551 0.00000 0.00007 -0.00019 -0.00012 0.04539 D9 -0.00699 0.00000 0.00009 -0.00015 -0.00006 -0.00705 D10 -3.14021 -0.00001 -0.00004 -0.00046 -0.00050 -3.14071 D11 3.13889 0.00001 0.00016 0.00026 0.00043 3.13932 D12 0.00566 -0.00000 0.00004 -0.00005 -0.00001 0.00565 D13 0.01493 -0.00001 -0.00017 -0.00025 -0.00041 0.01452 D14 -3.11811 0.00000 -0.00002 0.00005 0.00002 -3.11809 D15 -3.13501 0.00000 -0.00004 0.00006 0.00002 -3.13499 D16 0.01513 0.00001 0.00010 0.00036 0.00046 0.01560 D17 -0.00446 0.00001 0.00009 0.00040 0.00049 -0.00397 D18 -3.07258 -0.00000 -0.00016 0.00003 -0.00013 -3.07270 D19 3.12888 -0.00000 -0.00005 0.00011 0.00006 3.12894 D20 0.06076 -0.00001 -0.00030 -0.00025 -0.00055 0.06021 D21 -0.01419 0.00000 0.00007 -0.00017 -0.00010 -0.01430 D22 3.08539 0.00000 0.00008 0.00003 0.00010 3.08550 D23 3.04747 0.00001 0.00034 0.00021 0.00054 3.04801 D24 -0.13613 0.00001 0.00035 0.00041 0.00075 -0.13538 D25 -0.35196 -0.00003 0.00225 -0.00051 0.00174 -0.35022 D26 2.74414 0.00007 0.00259 0.00078 0.00337 2.74751 D27 2.86955 -0.00005 0.00198 -0.00091 0.00107 2.87061 D28 -0.31754 0.00005 0.00232 0.00038 0.00270 -0.31484 D29 2.60729 0.00000 -0.00064 0.00033 -0.00031 2.60698 D30 -0.51771 -0.00000 -0.00065 -0.00006 -0.00071 -0.51842 D31 -0.49449 0.00001 -0.00065 0.00017 -0.00048 -0.49498 D32 2.66369 0.00000 -0.00066 -0.00023 -0.00089 2.66280 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.005241 0.001800 NO RMS Displacement 0.000863 0.001200 YES Predicted change in Energy=-3.619275D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028085 -0.044819 -0.026266 2 6 0 0.034433 -0.031111 1.361943 3 6 0 1.242991 0.007605 2.051246 4 6 0 2.442025 0.024070 1.352876 5 6 0 2.467112 0.019816 -0.043353 6 6 0 1.235308 -0.006638 -0.708744 7 7 0 1.164438 0.057879 -2.181561 8 8 0 2.068509 0.644571 -2.766957 9 8 0 0.199796 -0.462596 -2.725044 10 6 0 3.810448 -0.053116 -0.706582 11 8 0 4.824880 0.246690 -0.124097 12 1 0 3.839392 -0.433068 -1.737387 13 1 0 3.392161 0.032357 1.871537 14 1 0 1.250044 0.017527 3.134192 15 1 0 -0.903998 -0.046232 1.901796 16 1 0 -0.895122 -0.069051 -0.587607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388291 0.000000 3 C 2.407239 1.391851 0.000000 4 C 2.780987 2.408242 1.387687 0.000000 5 C 2.439944 2.809872 2.426101 1.396461 0.000000 6 C 1.387308 2.393835 2.760037 2.389014 1.400281 7 N 2.438677 3.720384 4.233834 3.758406 2.504065 8 O 3.485682 4.652078 4.929734 4.183008 2.822626 9 O 2.736316 4.113027 4.911445 4.679089 3.544702 10 C 3.843068 4.305528 3.768439 2.473844 1.499914 11 O 4.806640 5.023333 4.197524 2.812295 2.370033 12 H 4.195800 4.923935 4.614025 3.422183 2.226658 13 H 3.863240 3.396771 2.156813 1.082514 2.126659 14 H 3.389036 2.149637 1.083015 2.143350 3.402654 15 H 2.141542 1.082738 2.152857 3.391479 3.892603 16 H 1.080742 2.160153 3.397197 3.861438 3.407159 6 7 8 9 10 6 C 0.000000 7 N 1.475932 0.000000 8 O 2.313987 1.226475 0.000000 9 O 2.312066 1.223439 2.172479 0.000000 10 C 2.575560 3.031378 2.786801 4.156762 0.000000 11 O 3.645684 4.203289 3.839349 5.353449 1.207578 12 H 2.832173 2.755666 2.314594 3.771340 1.098982 13 H 3.363240 4.625041 4.862354 5.618250 2.613229 14 H 3.843040 5.316595 5.990545 5.971950 4.616514 15 H 3.375370 4.578545 5.577658 4.774869 5.387920 16 H 2.134784 2.607410 3.747257 2.433590 4.707101 11 12 13 14 15 11 O 0.000000 12 H 2.008970 0.000000 13 H 2.466003 3.666192 0.000000 14 H 4.842356 5.535345 2.486601 0.000000 15 H 6.083592 5.991081 4.296985 2.482491 0.000000 16 H 5.747431 4.885707 4.943529 4.296629 2.489524 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 -0.088101 -1.807713 0.049406 2 6 0 1.243589 -2.198427 0.085423 3 6 0 2.250879 -1.238531 0.050569 4 6 0 1.926045 0.108277 -0.028592 5 6 0 0.595735 0.532001 -0.057516 6 6 0 -0.395267 -0.456073 -0.008408 7 7 0 -1.826175 -0.097133 0.036734 8 8 0 -2.124914 0.976513 0.548866 9 8 0 -2.625914 -0.900428 -0.423636 10 6 0 0.345578 2.000171 -0.235389 11 8 0 1.195991 2.823988 0.002033 12 1 0 -0.635234 2.295857 -0.633306 13 1 0 2.695580 0.867991 -0.078469 14 1 0 3.290334 -1.541376 0.077748 15 1 0 1.491365 -3.250746 0.145040 16 1 0 -0.890864 -2.530617 0.080790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4070277 1.2179777 0.6683854 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6219261266 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 1.44D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261973/Gau-96445.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000008 -0.000025 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) = -550.236052214 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 0.000030415 0.000001596 0.000017770 2 6 0.000008128 0.000009071 -0.000016998 3 6 -0.000006233 0.000000128 0.000000133 4 6 0.000008056 -0.000010041 -0.000016617 5 6 -0.000011052 0.000011655 0.000041247 6 6 -0.000013571 0.000010050 -0.000035068 7 7 -0.000033539 -0.000089988 0.000006544 8 8 -0.000009629 0.000030376 -0.000009677 9 8 0.000038241 0.000049283 0.000035314 10 6 -0.000008325 0.000005714 -0.000004710 11 8 0.000003687 0.000000562 -0.000001415 12 1 0.000009368 -0.000002759 -0.000000303 13 1 -0.000004371 -0.000004942 0.000000093 14 1 0.000003293 -0.000001265 -0.000002818 15 1 -0.000001880 -0.000002017 -0.000007880 16 1 -0.000012584 -0.000007422 -0.000005615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089988 RMS 0.000021293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066738 RMS 0.000013978 Search for a local minimum. Step number 15 out of a maximum of 82 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 7 8 10 11 12 13 14 15 DE= -3.20D-07 DEPred=-3.62D-07 R= 8.84D-01 Trust test= 8.84D-01 RLast= 5.40D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 1 -1 0 0 1 0 -1 -1 1 0 Eigenvalues --- 0.00170 0.00580 0.01331 0.01356 0.01725 Eigenvalues --- 0.01756 0.01765 0.01766 0.01773 0.01814 Eigenvalues --- 0.01913 0.07432 0.10658 0.14405 0.15181 Eigenvalues --- 0.15997 0.16038 0.16061 0.19824 0.21435 Eigenvalues --- 0.22162 0.22608 0.23164 0.25038 0.27511 Eigenvalues --- 0.29530 0.33730 0.34698 0.34811 0.34826 Eigenvalues --- 0.34865 0.35225 0.35903 0.38794 0.39847 Eigenvalues --- 0.41629 0.41806 0.45438 0.53394 0.65742 Eigenvalues --- 0.81713 0.87673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 RFO step: Lambda=-5.84596276D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82766 0.16340 -0.00850 0.01365 0.00379 Iteration 1 RMS(Cart)= 0.00016837 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62349 -0.00003 -0.00002 -0.00003 -0.00005 2.62344 R2 2.62163 -0.00002 -0.00002 -0.00003 -0.00005 2.62159 R3 2.04231 0.00001 0.00001 0.00003 0.00003 2.04234 R4 2.63022 -0.00001 0.00001 -0.00002 -0.00001 2.63021 R5 2.04608 -0.00000 -0.00000 -0.00001 -0.00001 2.04607 R6 2.62235 -0.00000 -0.00004 0.00003 -0.00000 2.62234 R7 2.04660 -0.00000 -0.00000 -0.00000 -0.00001 2.04659 R8 2.63893 -0.00002 0.00003 -0.00007 -0.00004 2.63889 R9 2.04565 -0.00000 -0.00000 -0.00000 -0.00001 2.04565 R10 2.64615 0.00001 -0.00002 0.00001 -0.00001 2.64614 R11 2.83443 0.00001 -0.00006 0.00005 -0.00001 2.83441 R12 2.78911 -0.00003 0.00006 -0.00015 -0.00008 2.78902 R13 2.31770 0.00001 -0.00001 0.00003 0.00002 2.31772 R14 2.31197 -0.00007 -0.00007 -0.00002 -0.00010 2.31187 R15 2.28199 0.00000 0.00003 -0.00003 -0.00000 2.28199 R16 2.07677 0.00000 -0.00000 0.00002 0.00002 2.07679 A1 2.08021 0.00001 -0.00003 0.00005 0.00002 2.08022 A2 2.12175 -0.00001 -0.00001 -0.00001 -0.00002 2.12173 A3 2.08111 -0.00000 0.00004 -0.00004 0.00001 2.08111 A4 2.09377 0.00000 0.00000 0.00001 0.00002 2.09379 A5 2.08802 -0.00001 -0.00000 -0.00005 -0.00005 2.08797 A6 2.10139 0.00001 -0.00000 0.00004 0.00004 2.10142 A7 2.09597 -0.00000 -0.00000 -0.00001 -0.00001 2.09595 A8 2.09569 0.00000 -0.00002 0.00004 0.00003 2.09571 A9 2.09150 -0.00000 0.00002 -0.00003 -0.00001 2.09149 A10 2.11608 -0.00000 0.00002 -0.00005 -0.00003 2.11606 A11 2.11455 -0.00000 0.00006 -0.00007 -0.00001 2.11454 A12 2.05251 0.00000 -0.00008 0.00012 0.00004 2.05255 A13 2.04807 0.00000 -0.00006 0.00011 0.00005 2.04812 A14 2.04692 -0.00000 0.00007 -0.00004 0.00003 2.04695 A15 2.18562 0.00000 -0.00002 -0.00006 -0.00008 2.18554 A16 2.13205 -0.00001 0.00006 -0.00010 -0.00004 2.13201 A17 2.03793 -0.00003 -0.00015 0.00011 -0.00004 2.03789 A18 2.11250 0.00004 0.00008 -0.00001 0.00007 2.11257 A19 2.05083 0.00001 -0.00003 0.00003 0.00000 2.05083 A20 2.05167 -0.00001 -0.00007 0.00006 -0.00001 2.05166 A21 2.18056 -0.00000 0.00009 -0.00009 -0.00000 2.18056 A22 2.12586 -0.00000 0.00006 -0.00007 -0.00001 2.12585 A23 2.04333 0.00001 0.00000 0.00005 0.00005 2.04339 A24 2.11314 -0.00001 -0.00006 0.00001 -0.00005 2.11309 D1 -0.01063 -0.00001 -0.00015 -0.00008 -0.00022 -0.01085 D2 3.12623 -0.00000 -0.00006 0.00001 -0.00005 3.12618 D3 -3.13542 -0.00001 -0.00010 -0.00017 -0.00027 -3.13570 D4 0.00144 -0.00000 -0.00002 -0.00008 -0.00010 0.00134 D5 0.02168 0.00000 0.00012 -0.00006 0.00006 0.02174 D6 -3.07980 0.00000 0.00009 0.00009 0.00019 -3.07961 D7 -3.13631 0.00000 0.00008 0.00003 0.00011 -3.13621 D8 0.04539 0.00000 0.00005 0.00019 0.00023 0.04562 D9 -0.00705 0.00000 0.00002 0.00013 0.00015 -0.00690 D10 -3.14071 0.00000 0.00011 0.00003 0.00014 -3.14057 D11 3.13932 -0.00000 -0.00007 0.00004 -0.00003 3.13929 D12 0.00565 -0.00000 0.00003 -0.00006 -0.00004 0.00561 D13 0.01452 0.00000 0.00015 -0.00005 0.00010 0.01461 D14 -3.11809 0.00000 0.00007 -0.00000 0.00007 -3.11802 D15 -3.13499 0.00000 0.00005 0.00005 0.00011 -3.13488 D16 0.01560 0.00000 -0.00002 0.00010 0.00008 0.01568 D17 -0.00397 -0.00001 -0.00017 -0.00008 -0.00025 -0.00422 D18 -3.07270 -0.00000 -0.00007 -0.00010 -0.00017 -3.07287 D19 3.12894 -0.00000 -0.00010 -0.00013 -0.00023 3.12872 D20 0.06021 -0.00000 0.00000 -0.00015 -0.00014 0.06007 D21 -0.01430 0.00000 0.00004 0.00014 0.00018 -0.01412 D22 3.08550 0.00000 0.00006 -0.00002 0.00004 3.08554 D23 3.04801 -0.00000 -0.00007 0.00016 0.00009 3.04810 D24 -0.13538 -0.00000 -0.00004 -0.00000 -0.00004 -0.13542 D25 -0.35022 -0.00000 -0.00016 0.00006 -0.00010 -0.35032 D26 2.74751 -0.00001 -0.00009 -0.00005 -0.00015 2.74737 D27 2.87061 0.00000 -0.00005 0.00003 -0.00001 2.87060 D28 -0.31484 -0.00000 0.00002 -0.00008 -0.00006 -0.31490 D29 2.60698 -0.00003 -0.00037 -0.00019 -0.00056 2.60642 D30 -0.51842 0.00003 -0.00014 0.00007 -0.00008 -0.51850 D31 -0.49498 -0.00003 -0.00040 -0.00004 -0.00044 -0.49541 D32 2.66280 0.00003 -0.00017 0.00022 0.00005 2.66285 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000748 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-2.920408D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3873 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0807 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3919 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0827 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3877 -DE/DX = 0.0 ! ! R7 R(3,14) 1.083 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3965 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0825 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4003 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4999 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4759 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2265 -DE/DX = 0.0 ! ! R14 R(7,9) 1.2234 -DE/DX = -0.0001 ! ! R15 R(10,11) 1.2076 -DE/DX = 0.0 ! ! R16 R(10,12) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.1872 -DE/DX = 0.0 ! ! A2 A(2,1,16) 121.5674 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.2386 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9641 -DE/DX = 0.0 ! ! A5 A(1,2,15) 119.6347 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.4006 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.09 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.0741 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.8343 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.2427 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.155 -DE/DX = 0.0 ! ! A12 A(5,4,13) 117.6004 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.3458 -DE/DX = 0.0 ! ! A14 A(4,5,10) 117.2802 -DE/DX = 0.0 ! ! A15 A(6,5,10) 125.227 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1576 -DE/DX = 0.0 ! ! A17 A(1,6,7) 116.7646 -DE/DX = 0.0 ! ! A18 A(5,6,7) 121.0372 -DE/DX = 0.0 ! ! A19 A(6,7,8) 117.5038 -DE/DX = 0.0 ! ! A20 A(6,7,9) 117.5519 -DE/DX = 0.0 ! ! A21 A(8,7,9) 124.9371 -DE/DX = 0.0 ! ! A22 A(5,10,11) 121.803 -DE/DX = 0.0 ! ! A23 A(5,10,12) 117.0743 -DE/DX = 0.0 ! ! A24 A(11,10,12) 121.074 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.6091 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 179.1197 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.6465 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.0823 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.2423 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -176.4595 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) -179.6975 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 2.6007 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.4038 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -179.9494 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 179.8695 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 0.3239 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8317 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) -178.6532 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -179.6215 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) 0.8936 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.2273 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -176.0529 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) 179.2752 -DE/DX = 0.0 ! ! D20 D(13,4,5,10) 3.4497 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.8191 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 176.786 -DE/DX = 0.0 ! ! D23 D(10,5,6,1) 174.6383 -DE/DX = 0.0 ! ! D24 D(10,5,6,7) -7.7566 -DE/DX = 0.0 ! ! D25 D(4,5,10,11) -20.0659 -DE/DX = 0.0 ! ! D26 D(4,5,10,12) 157.421 -DE/DX = 0.0 ! ! D27 D(6,5,10,11) 164.474 -DE/DX = 0.0 ! ! D28 D(6,5,10,12) -18.0391 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 149.3692 -DE/DX = 0.0 ! ! D30 D(1,6,7,9) -29.7035 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -28.3601 -DE/DX = 0.0 ! ! D32 D(5,6,7,9) 152.5673 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028085 -0.044819 -0.026266 2 6 0 0.034433 -0.031111 1.361943 3 6 0 1.242991 0.007605 2.051246 4 6 0 2.442025 0.024070 1.352876 5 6 0 2.467112 0.019816 -0.043353 6 6 0 1.235308 -0.006638 -0.708744 7 7 0 1.164438 0.057879 -2.181561 8 8 0 2.068509 0.644571 -2.766957 9 8 0 0.199796 -0.462596 -2.725044 10 6 0 3.810448 -0.053116 -0.706582 11 8 0 4.824880 0.246690 -0.124097 12 1 0 3.839392 -0.433068 -1.737387 13 1 0 3.392161 0.032357 1.871537 14 1 0 1.250044 0.017527 3.134192 15 1 0 -0.903998 -0.046232 1.901796 16 1 0 -0.895122 -0.069051 -0.587607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388291 0.000000 3 C 2.407239 1.391851 0.000000 4 C 2.780987 2.408242 1.387687 0.000000 5 C 2.439944 2.809872 2.426101 1.396461 0.000000 6 C 1.387308 2.393835 2.760037 2.389014 1.400281 7 N 2.438677 3.720384 4.233834 3.758406 2.504065 8 O 3.485682 4.652078 4.929734 4.183008 2.822626 9 O 2.736316 4.113027 4.911445 4.679089 3.544702 10 C 3.843068 4.305528 3.768439 2.473844 1.499914 11 O 4.806640 5.023333 4.197524 2.812295 2.370033 12 H 4.195800 4.923935 4.614025 3.422183 2.226658 13 H 3.863240 3.396771 2.156813 1.082514 2.126659 14 H 3.389036 2.149637 1.083015 2.143350 3.402654 15 H 2.141542 1.082738 2.152857 3.391479 3.892603 16 H 1.080742 2.160153 3.397197 3.861438 3.407159 6 7 8 9 10 6 C 0.000000 7 N 1.475932 0.000000 8 O 2.313987 1.226475 0.000000 9 O 2.312066 1.223439 2.172479 0.000000 10 C 2.575560 3.031378 2.786801 4.156762 0.000000 11 O 3.645684 4.203289 3.839349 5.353449 1.207578 12 H 2.832173 2.755666 2.314594 3.771340 1.098982 13 H 3.363240 4.625041 4.862354 5.618250 2.613229 14 H 3.843040 5.316595 5.990545 5.971950 4.616514 15 H 3.375370 4.578545 5.577658 4.774869 5.387920 16 H 2.134784 2.607410 3.747257 2.433590 4.707101 11 12 13 14 15 11 O 0.000000 12 H 2.008970 0.000000 13 H 2.466003 3.666192 0.000000 14 H 4.842356 5.535345 2.486601 0.000000 15 H 6.083592 5.991081 4.296985 2.482491 0.000000 16 H 5.747431 4.885707 4.943529 4.296629 2.489524 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 -0.088101 -1.807713 0.049406 2 6 0 1.243589 -2.198427 0.085423 3 6 0 2.250879 -1.238531 0.050569 4 6 0 1.926045 0.108277 -0.028592 5 6 0 0.595735 0.532001 -0.057516 6 6 0 -0.395267 -0.456073 -0.008408 7 7 0 -1.826175 -0.097133 0.036734 8 8 0 -2.124914 0.976513 0.548866 9 8 0 -2.625914 -0.900428 -0.423636 10 6 0 0.345578 2.000171 -0.235389 11 8 0 1.195991 2.823988 0.002033 12 1 0 -0.635234 2.295857 -0.633306 13 1 0 2.695580 0.867991 -0.078469 14 1 0 3.290334 -1.541376 0.077748 15 1 0 1.491365 -3.250746 0.145040 16 1 0 -0.890864 -2.530617 0.080790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4070277 1.2179777 0.6683854 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18207 -19.18168 -19.14323 -14.57578 -10.28335 Alpha occ. eigenvalues -- -10.26829 -10.23258 -10.22472 -10.22238 -10.22027 Alpha occ. eigenvalues -- -10.21858 -1.25757 -1.08484 -1.07419 -0.92071 Alpha occ. eigenvalues -- -0.83528 -0.80839 -0.73398 -0.68397 -0.63259 Alpha occ. eigenvalues -- -0.61701 -0.57777 -0.56420 -0.54310 -0.53372 Alpha occ. eigenvalues -- -0.51082 -0.48763 -0.47656 -0.46293 -0.43713 Alpha occ. eigenvalues -- -0.41857 -0.40143 -0.40094 -0.34248 -0.33809 Alpha occ. eigenvalues -- -0.33082 -0.30280 -0.30209 -0.28386 Alpha virt. eigenvalues -- -0.12003 -0.08868 -0.04127 -0.01071 -0.00875 Alpha virt. eigenvalues -- 0.01206 0.01469 0.03330 0.03834 0.04140 Alpha virt. eigenvalues -- 0.04571 0.06470 0.07124 0.07262 0.08019 Alpha virt. eigenvalues -- 0.09745 0.09995 0.10702 0.11739 0.12067 Alpha virt. eigenvalues -- 0.12401 0.12976 0.13442 0.13827 0.15279 Alpha virt. eigenvalues -- 0.15703 0.16906 0.17105 0.17391 0.17794 Alpha virt. eigenvalues -- 0.18225 0.18727 0.19609 0.20004 0.20509 Alpha virt. eigenvalues -- 0.20869 0.21423 0.21701 0.22168 0.24022 Alpha virt. eigenvalues -- 0.24180 0.24988 0.25179 0.26209 0.26355 Alpha virt. eigenvalues -- 0.27285 0.28205 0.28616 0.28802 0.29439 Alpha virt. eigenvalues -- 0.30000 0.30904 0.31665 0.32646 0.33695 Alpha virt. eigenvalues -- 0.34668 0.35566 0.37141 0.38466 0.39705 Alpha virt. eigenvalues -- 0.42258 0.42951 0.45323 0.45997 0.47515 Alpha virt. eigenvalues -- 0.47950 0.48987 0.49814 0.50364 0.51078 Alpha virt. eigenvalues -- 0.52525 0.53829 0.55300 0.56431 0.57863 Alpha virt. eigenvalues -- 0.58687 0.59753 0.60505 0.60818 0.61559 Alpha virt. eigenvalues -- 0.61806 0.62954 0.64913 0.66890 0.67322 Alpha virt. eigenvalues -- 0.68219 0.69360 0.69867 0.72344 0.73400 Alpha virt. eigenvalues -- 0.74863 0.76267 0.77095 0.77402 0.78518 Alpha virt. eigenvalues -- 0.79108 0.79557 0.81183 0.84006 0.84765 Alpha virt. eigenvalues -- 0.85018 0.87455 0.89506 0.90504 0.94013 Alpha virt. eigenvalues -- 0.95940 0.98239 0.98701 0.99586 1.02477 Alpha virt. eigenvalues -- 1.03948 1.05621 1.07599 1.08431 1.09156 Alpha virt. eigenvalues -- 1.11789 1.12077 1.13125 1.13871 1.15940 Alpha virt. eigenvalues -- 1.16435 1.16867 1.19552 1.20312 1.21588 Alpha virt. eigenvalues -- 1.23024 1.24633 1.25648 1.26871 1.28800 Alpha virt. eigenvalues -- 1.29698 1.30813 1.31518 1.34564 1.35246 Alpha virt. eigenvalues -- 1.37672 1.40265 1.44891 1.46098 1.49276 Alpha virt. eigenvalues -- 1.50840 1.51635 1.53354 1.55861 1.58726 Alpha virt. eigenvalues -- 1.59653 1.60183 1.62761 1.63664 1.65032 Alpha virt. eigenvalues -- 1.67062 1.69046 1.71722 1.72742 1.75625 Alpha virt. eigenvalues -- 1.78256 1.80765 1.82045 1.83071 1.88523 Alpha virt. eigenvalues -- 1.91493 1.92835 1.95707 1.99584 2.05910 Alpha virt. eigenvalues -- 2.08471 2.14962 2.15534 2.18089 2.22616 Alpha virt. eigenvalues -- 2.27693 2.33075 2.38423 2.44005 2.48378 Alpha virt. eigenvalues -- 2.52317 2.54294 2.58388 2.59418 2.61325 Alpha virt. eigenvalues -- 2.62370 2.64944 2.65172 2.68851 2.72195 Alpha virt. eigenvalues -- 2.73016 2.76134 2.78409 2.81368 2.82302 Alpha virt. eigenvalues -- 2.85651 2.89060 2.91405 2.91964 3.01039 Alpha virt. eigenvalues -- 3.07285 3.07976 3.09835 3.10562 3.12509 Alpha virt. eigenvalues -- 3.15889 3.20517 3.21930 3.25036 3.26470 Alpha virt. eigenvalues -- 3.28963 3.30626 3.33380 3.34904 3.38048 Alpha virt. eigenvalues -- 3.41264 3.42646 3.44279 3.44415 3.47101 Alpha virt. eigenvalues -- 3.50526 3.52638 3.54579 3.55862 3.57200 Alpha virt. eigenvalues -- 3.58934 3.59455 3.60557 3.63761 3.68064 Alpha virt. eigenvalues -- 3.70190 3.73228 3.75006 3.75373 3.81201 Alpha virt. eigenvalues -- 3.82940 3.85333 3.88828 3.90725 3.93110 Alpha virt. eigenvalues -- 3.95992 4.00621 4.01359 4.09988 4.18946 Alpha virt. eigenvalues -- 4.30260 4.39133 4.53545 4.57626 4.64046 Alpha virt. eigenvalues -- 4.75200 4.81493 4.82889 4.86264 4.99381 Alpha virt. eigenvalues -- 5.01430 5.03762 5.04439 5.05497 5.10282 Alpha virt. eigenvalues -- 5.22469 5.28026 5.40359 5.42172 5.94291 Alpha virt. eigenvalues -- 6.00542 6.29804 6.72895 6.76748 6.78622 Alpha virt. eigenvalues -- 6.79296 6.80929 6.84595 6.91844 6.96935 Alpha virt. eigenvalues -- 7.00761 7.02287 7.13839 7.19211 7.22773 Alpha virt. eigenvalues -- 7.23677 7.25308 23.62567 23.92392 23.97669 Alpha virt. eigenvalues -- 24.03808 24.08410 24.11664 24.19711 35.55212 Alpha virt. eigenvalues -- 49.92231 49.96586 50.00519 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.500648 -1.475716 1.273636 -2.989620 0.291363 -4.928023 2 C -1.475716 6.585487 -0.253903 1.525084 -0.792576 0.304996 3 C 1.273636 -0.253903 6.684677 -1.680074 0.374904 -0.970767 4 C -2.989620 1.525084 -1.680074 11.218104 -2.106386 1.225330 5 C 0.291363 -0.792576 0.374904 -2.106386 10.299485 -3.134653 6 C -4.928023 0.304996 -0.970767 1.225330 -3.134653 15.472610 7 N -0.113320 0.008391 0.011657 0.081160 -0.182493 0.246492 8 O 0.174316 -0.014311 -0.005800 -0.030738 -0.089835 -0.149788 9 O -0.029658 0.083789 0.008703 -0.049254 0.113472 -0.176316 10 C 0.761722 -0.083816 0.143420 -0.856190 0.004325 -0.987559 11 O 0.038273 -0.008908 0.097013 -0.153929 -0.073947 -0.015456 12 H 0.012453 -0.003787 0.006211 -0.001601 -0.039483 -0.101457 13 H 0.002026 0.023824 -0.045439 0.404677 -0.042084 -0.005704 14 H 0.023631 -0.076307 0.435932 -0.068499 0.039571 -0.015857 15 H -0.050878 0.413702 -0.066236 0.006485 0.012236 0.025394 16 H 0.563489 -0.043431 0.030626 -0.013448 0.013266 -0.203405 7 8 9 10 11 12 1 C -0.113320 0.174316 -0.029658 0.761722 0.038273 0.012453 2 C 0.008391 -0.014311 0.083789 -0.083816 -0.008908 -0.003787 3 C 0.011657 -0.005800 0.008703 0.143420 0.097013 0.006211 4 C 0.081160 -0.030738 -0.049254 -0.856190 -0.153929 -0.001601 5 C -0.182493 -0.089835 0.113472 0.004325 -0.073947 -0.039483 6 C 0.246492 -0.149788 -0.176316 -0.987559 -0.015456 -0.101457 7 N 6.570643 0.247355 0.287032 -0.170190 -0.001851 0.031464 8 O 0.247355 7.954016 -0.038887 0.132749 0.001459 -0.022489 9 O 0.287032 -0.038887 7.879999 0.046334 -0.000210 0.000190 10 C -0.170190 0.132749 0.046334 5.954157 0.433439 0.465884 11 O -0.001851 0.001459 -0.000210 0.433439 8.106701 -0.058739 12 H 0.031464 -0.022489 0.000190 0.465884 -0.058739 0.587910 13 H 0.000241 0.000033 0.000085 0.002081 0.008576 0.000535 14 H 0.000386 -0.000018 -0.000005 0.002472 0.000094 0.000028 15 H -0.000714 0.000067 0.000118 0.001146 0.000003 -0.000003 16 H -0.001370 0.000094 0.005811 0.001261 0.000012 0.000030 13 14 15 16 1 C 0.002026 0.023631 -0.050878 0.563489 2 C 0.023824 -0.076307 0.413702 -0.043431 3 C -0.045439 0.435932 -0.066236 0.030626 4 C 0.404677 -0.068499 0.006485 -0.013448 5 C -0.042084 0.039571 0.012236 0.013266 6 C -0.005704 -0.015857 0.025394 -0.203405 7 N 0.000241 0.000386 -0.000714 -0.001370 8 O 0.000033 -0.000018 0.000067 0.000094 9 O 0.000085 -0.000005 0.000118 0.005811 10 C 0.002081 0.002472 0.001146 0.001261 11 O 0.008576 0.000094 0.000003 0.000012 12 H 0.000535 0.000028 -0.000003 0.000030 13 H 0.522659 -0.004892 -0.000299 0.000064 14 H -0.004892 0.564036 -0.005105 -0.000295 15 H -0.000299 -0.005105 0.564117 -0.004786 16 H 0.000064 -0.000295 -0.004786 0.514539 Mulliken charges: 1 1 C -0.054342 2 C -0.192518 3 C -0.044561 4 C -0.511102 5 C 1.312838 6 C -0.585836 7 N -0.014882 8 O -0.158223 9 O -0.131203 10 C 0.148762 11 O -0.372529 12 H 0.122854 13 H 0.133619 14 H 0.104828 15 H 0.104751 16 H 0.137543 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083201 2 C -0.087767 3 C 0.060267 4 C -0.377483 5 C 1.312838 6 C -0.585836 7 N -0.014882 8 O -0.158223 9 O -0.131203 10 C 0.271616 11 O -0.372529 Electronic spatial extent (au): = 1596.0767 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9977 Y= -3.8062 Z= -0.4835 Tot= 4.8690 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0810 YY= -64.7909 ZZ= -63.5493 XY= -6.6623 XZ= -0.1831 YZ= -3.2964 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9406 YY= 0.3495 ZZ= 1.5911 XY= -6.6623 XZ= -0.1831 YZ= -3.2964 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.2021 YYY= -40.1142 ZZZ= 0.0444 XYY= -12.3870 XXY= -8.1943 XXZ= 1.0834 XZZ= -8.4477 YZZ= 7.3623 YYZ= -0.9802 XYZ= 3.1963 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1045.3084 YYYY= -965.7697 ZZZZ= -85.4158 XXXY= -18.0267 XXXZ= -4.0680 YYYX= -56.5852 YYYZ= -6.2761 ZZZX= -0.7510 ZZZY= 2.2150 XXYY= -334.6846 XXZZ= -192.0837 YYZZ= -173.8790 XXYZ= -11.1929 YYXZ= 1.0730 ZZXY= 7.7732 N-N= 5.726219261266D+02 E-N=-2.431561760461D+03 KE= 5.482364646226D+02 B after Tr= 0.015969 0.007954 -0.062001 Rot= 0.999883 0.009178 0.003351 0.011763 Ang= 1.75 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 N,6,B6,1,A5,2,D4,0 O,7,B7,6,A6,1,D5,0 O,7,B8,6,A7,1,D6,0 C,5,B9,6,A8,1,D7,0 O,10,B10,5,A9,6,D8,0 H,10,B11,5,A10,6,D9,0 H,4,B12,5,A11,6,D10,0 H,3,B13,4,A12,5,D11,0 H,2,B14,1,A13,6,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.38829124 B2=1.39185097 B3=1.38768704 B4=1.396461 B5=1.38730776 B6=1.47593174 B7=1.2264748 B8=1.22343933 B9=1.49991375 B10=1.20757807 B11=1.0989815 B12=1.08251398 B13=1.08301463 B14=1.08273831 B15=1.0807417 A1=119.96408865 A2=120.08998305 A3=121.24270931 A4=119.1871983 A5=116.76455087 A6=117.50381885 A7=117.5519096 A8=125.22703699 A9=121.80300184 A10=117.07431983 A11=117.60039222 A12=119.83434815 A13=119.6347442 A14=121.56735445 D1=-0.40377528 D2=0.8317165 D3=-0.60905605 D4=-176.45948451 D5=149.36922105 D6=-29.70345889 D7=174.63827258 D8=164.47404183 D9=-18.03907601 D10=179.27523516 D11=-179.6215193 D12=179.11972972 D13=-179.64652104 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C7H5N1O3\ESSELMAN\16-Ma y-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C7H5O3N 2-nitrobenzaldehyde isomer 2\\0,1\C,0.0280847046,-0.0448190618,-0.0262657439\C,0.03443264 39,-0.0311112732,1.3619433077\C,1.2429906884,0.0076052841,2.0512455761 \C,2.4420252777,0.0240704812,1.3528758572\C,2.4671123376,0.019816254,- 0.0433533054\C,1.2353081165,-0.0066377646,-0.7087440485\N,1.1644382096 ,0.0578788647,-2.1815609282\O,2.0685094026,0.6445705549,-2.766957014\O ,0.1997955403,-0.4625961213,-2.7250442254\C,3.810447758,-0.0531160868, -0.7065818291\O,4.8248797892,0.2466895902,-0.1240966379\H,3.8393921452 ,-0.4330676855,-1.7373870235\H,3.3921614818,0.0323567822,1.871536673\H ,1.250043776,0.0175271112,3.134191793\H,-0.9039982678,-0.0462318876,1. 9017960965\H,-0.8951223117,-0.0690505184,-0.5876072201\\Version=ES64L- G16RevC.01\State=1-A\HF=-550.2360522\RMSD=3.742e-09\RMSF=2.129e-05\Dip ole=-1.0788386,-0.2922097,1.5557301\Quadrupole=-2.2577421,0.8221775,1. 4355646,-2.5517501,-4.6741353,0.2404104\PG=C01 [X(C7H5N1O3)]\\@ The archive entry for this job was punched. HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 2 hours 21 minutes 9.6 seconds. Elapsed time: 0 days 0 hours 8 minutes 56.5 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Fri May 16 12:43:13 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-1704971/261973/Gau-96445.chk" ------------------------------------ C7H5O3N 2-nitrobenzaldehyde isomer 2 ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0280847046,-0.0448190618,-0.0262657439 C,0,0.0344326439,-0.0311112732,1.3619433077 C,0,1.2429906884,0.0076052841,2.0512455761 C,0,2.4420252777,0.0240704812,1.3528758572 C,0,2.4671123376,0.019816254,-0.0433533054 C,0,1.2353081165,-0.0066377646,-0.7087440485 N,0,1.1644382096,0.0578788647,-2.1815609282 O,0,2.0685094026,0.6445705549,-2.766957014 O,0,0.1997955403,-0.4625961213,-2.7250442254 C,0,3.810447758,-0.0531160868,-0.7065818291 O,0,4.8248797892,0.2466895902,-0.1240966379 H,0,3.8393921452,-0.4330676855,-1.7373870235 H,0,3.3921614818,0.0323567822,1.871536673 H,0,1.250043776,0.0175271112,3.134191793 H,0,-0.9039982678,-0.0462318876,1.9017960965 H,0,-0.8951223117,-0.0690505184,-0.5876072201 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3873 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0807 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3919 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0827 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3877 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.083 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3965 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0825 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4003 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.4999 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4759 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.2265 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.2234 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.2076 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.099 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.1872 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 121.5674 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 119.2386 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.9641 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 119.6347 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 120.4006 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.09 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.0741 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.8343 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.2427 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 121.155 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 117.6004 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 117.3458 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 117.2802 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 125.227 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.1576 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 116.7646 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 121.0372 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 117.5038 calculate D2E/DX2 analytically ! ! A20 A(6,7,9) 117.5519 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 124.9371 calculate D2E/DX2 analytically ! ! A22 A(5,10,11) 121.803 calculate D2E/DX2 analytically ! ! A23 A(5,10,12) 117.0743 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 121.074 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.6091 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 179.1197 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -179.6465 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) 0.0823 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.2423 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -176.4595 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) -179.6975 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) 2.6007 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.4038 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -179.9494 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,4) 179.8695 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,14) 0.3239 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8317 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) -178.6532 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) -179.6215 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,13) 0.8936 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.2273 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,10) -176.0529 calculate D2E/DX2 analytically ! ! D19 D(13,4,5,6) 179.2752 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,10) 3.4497 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.8191 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 176.786 calculate D2E/DX2 analytically ! ! D23 D(10,5,6,1) 174.6383 calculate D2E/DX2 analytically ! ! D24 D(10,5,6,7) -7.7566 calculate D2E/DX2 analytically ! ! D25 D(4,5,10,11) -20.0659 calculate D2E/DX2 analytically ! ! D26 D(4,5,10,12) 157.421 calculate D2E/DX2 analytically ! ! D27 D(6,5,10,11) 164.474 calculate D2E/DX2 analytically ! ! D28 D(6,5,10,12) -18.0391 calculate D2E/DX2 analytically ! ! D29 D(1,6,7,8) 149.3692 calculate D2E/DX2 analytically ! ! D30 D(1,6,7,9) -29.7035 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) -28.3601 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,9) 152.5673 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 0.028085 -0.044819 -0.026266 2 6 0 0.034433 -0.031111 1.361943 3 6 0 1.242991 0.007605 2.051246 4 6 0 2.442025 0.024070 1.352876 5 6 0 2.467112 0.019816 -0.043353 6 6 0 1.235308 -0.006638 -0.708744 7 7 0 1.164438 0.057879 -2.181561 8 8 0 2.068509 0.644571 -2.766957 9 8 0 0.199796 -0.462596 -2.725044 10 6 0 3.810448 -0.053116 -0.706582 11 8 0 4.824880 0.246690 -0.124097 12 1 0 3.839392 -0.433068 -1.737387 13 1 0 3.392161 0.032357 1.871537 14 1 0 1.250044 0.017527 3.134192 15 1 0 -0.903998 -0.046232 1.901796 16 1 0 -0.895122 -0.069051 -0.587607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388291 0.000000 3 C 2.407239 1.391851 0.000000 4 C 2.780987 2.408242 1.387687 0.000000 5 C 2.439944 2.809872 2.426101 1.396461 0.000000 6 C 1.387308 2.393835 2.760037 2.389014 1.400281 7 N 2.438677 3.720384 4.233834 3.758406 2.504065 8 O 3.485682 4.652078 4.929734 4.183008 2.822626 9 O 2.736316 4.113027 4.911445 4.679089 3.544702 10 C 3.843068 4.305528 3.768439 2.473844 1.499914 11 O 4.806640 5.023333 4.197524 2.812295 2.370033 12 H 4.195800 4.923935 4.614025 3.422183 2.226658 13 H 3.863240 3.396771 2.156813 1.082514 2.126659 14 H 3.389036 2.149637 1.083015 2.143350 3.402654 15 H 2.141542 1.082738 2.152857 3.391479 3.892603 16 H 1.080742 2.160153 3.397197 3.861438 3.407159 6 7 8 9 10 6 C 0.000000 7 N 1.475932 0.000000 8 O 2.313987 1.226475 0.000000 9 O 2.312066 1.223439 2.172479 0.000000 10 C 2.575560 3.031378 2.786801 4.156762 0.000000 11 O 3.645684 4.203289 3.839349 5.353449 1.207578 12 H 2.832173 2.755666 2.314594 3.771340 1.098982 13 H 3.363240 4.625041 4.862354 5.618250 2.613229 14 H 3.843040 5.316595 5.990545 5.971950 4.616514 15 H 3.375370 4.578545 5.577658 4.774869 5.387920 16 H 2.134784 2.607410 3.747257 2.433590 4.707101 11 12 13 14 15 11 O 0.000000 12 H 2.008970 0.000000 13 H 2.466003 3.666192 0.000000 14 H 4.842356 5.535345 2.486601 0.000000 15 H 6.083592 5.991081 4.296985 2.482491 0.000000 16 H 5.747431 4.885707 4.943529 4.296629 2.489524 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] Deg. of freedom 42 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 -0.088101 -1.807713 0.049406 2 6 0 1.243589 -2.198427 0.085423 3 6 0 2.250879 -1.238531 0.050569 4 6 0 1.926045 0.108277 -0.028592 5 6 0 0.595735 0.532001 -0.057516 6 6 0 -0.395267 -0.456073 -0.008408 7 7 0 -1.826175 -0.097133 0.036734 8 8 0 -2.124914 0.976513 0.548866 9 8 0 -2.625914 -0.900428 -0.423636 10 6 0 0.345578 2.000171 -0.235389 11 8 0 1.195991 2.823988 0.002033 12 1 0 -0.635234 2.295857 -0.633306 13 1 0 2.695580 0.867991 -0.078469 14 1 0 3.290334 -1.541376 0.077748 15 1 0 1.491365 -3.250746 0.145040 16 1 0 -0.890864 -2.530617 0.080790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4070277 1.2179777 0.6683854 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6219261266 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 327 RedAO= T EigKep= 1.44D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261973/Gau-96445.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) = -550.236052214 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 327 NBasis= 327 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 327 NOA= 39 NOB= 39 NVA= 288 NVB= 288 **** Warning!!: The largest alpha MO coefficient is 0.20457545D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=1459454828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 2.20D-14 1.96D-09 XBig12= 1.88D+02 7.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.20D-14 1.96D-09 XBig12= 9.59D+01 3.64D+00. 48 vectors produced by pass 2 Test12= 2.20D-14 1.96D-09 XBig12= 1.10D+00 1.46D-01. 48 vectors produced by pass 3 Test12= 2.20D-14 1.96D-09 XBig12= 5.01D-03 9.28D-03. 48 vectors produced by pass 4 Test12= 2.20D-14 1.96D-09 XBig12= 1.52D-05 4.13D-04. 46 vectors produced by pass 5 Test12= 2.20D-14 1.96D-09 XBig12= 3.80D-08 2.07D-05. 23 vectors produced by pass 6 Test12= 2.20D-14 1.96D-09 XBig12= 6.63D-11 8.54D-07. 3 vectors produced by pass 7 Test12= 2.20D-14 1.96D-09 XBig12= 8.77D-14 3.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 312 with 51 vectors. Isotropic polarizability for W= 0.000000 101.52 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18207 -19.18168 -19.14323 -14.57578 -10.28335 Alpha occ. eigenvalues -- -10.26829 -10.23258 -10.22472 -10.22238 -10.22027 Alpha occ. eigenvalues -- -10.21858 -1.25757 -1.08484 -1.07419 -0.92071 Alpha occ. eigenvalues -- -0.83528 -0.80839 -0.73398 -0.68397 -0.63259 Alpha occ. eigenvalues -- -0.61701 -0.57777 -0.56420 -0.54310 -0.53372 Alpha occ. eigenvalues -- -0.51082 -0.48763 -0.47656 -0.46293 -0.43713 Alpha occ. eigenvalues -- -0.41857 -0.40143 -0.40094 -0.34248 -0.33809 Alpha occ. eigenvalues -- -0.33082 -0.30280 -0.30209 -0.28386 Alpha virt. eigenvalues -- -0.12003 -0.08868 -0.04127 -0.01071 -0.00875 Alpha virt. eigenvalues -- 0.01206 0.01469 0.03330 0.03834 0.04140 Alpha virt. eigenvalues -- 0.04571 0.06470 0.07124 0.07262 0.08019 Alpha virt. eigenvalues -- 0.09745 0.09995 0.10702 0.11739 0.12067 Alpha virt. eigenvalues -- 0.12401 0.12976 0.13442 0.13827 0.15279 Alpha virt. eigenvalues -- 0.15703 0.16906 0.17105 0.17391 0.17794 Alpha virt. eigenvalues -- 0.18225 0.18727 0.19609 0.20004 0.20509 Alpha virt. eigenvalues -- 0.20869 0.21423 0.21701 0.22168 0.24022 Alpha virt. eigenvalues -- 0.24180 0.24988 0.25179 0.26209 0.26355 Alpha virt. eigenvalues -- 0.27285 0.28205 0.28616 0.28802 0.29439 Alpha virt. eigenvalues -- 0.30000 0.30904 0.31665 0.32646 0.33695 Alpha virt. eigenvalues -- 0.34668 0.35566 0.37141 0.38466 0.39705 Alpha virt. eigenvalues -- 0.42258 0.42951 0.45323 0.45997 0.47515 Alpha virt. eigenvalues -- 0.47950 0.48987 0.49814 0.50364 0.51078 Alpha virt. eigenvalues -- 0.52525 0.53829 0.55300 0.56431 0.57863 Alpha virt. eigenvalues -- 0.58687 0.59753 0.60505 0.60818 0.61559 Alpha virt. eigenvalues -- 0.61806 0.62954 0.64913 0.66890 0.67322 Alpha virt. eigenvalues -- 0.68219 0.69360 0.69867 0.72344 0.73400 Alpha virt. eigenvalues -- 0.74863 0.76267 0.77095 0.77402 0.78518 Alpha virt. eigenvalues -- 0.79108 0.79557 0.81183 0.84006 0.84765 Alpha virt. eigenvalues -- 0.85018 0.87455 0.89506 0.90504 0.94013 Alpha virt. eigenvalues -- 0.95940 0.98239 0.98701 0.99586 1.02477 Alpha virt. eigenvalues -- 1.03948 1.05621 1.07599 1.08431 1.09156 Alpha virt. eigenvalues -- 1.11789 1.12077 1.13125 1.13871 1.15940 Alpha virt. eigenvalues -- 1.16435 1.16867 1.19552 1.20312 1.21588 Alpha virt. eigenvalues -- 1.23024 1.24633 1.25648 1.26871 1.28800 Alpha virt. eigenvalues -- 1.29698 1.30813 1.31518 1.34564 1.35246 Alpha virt. eigenvalues -- 1.37672 1.40265 1.44891 1.46098 1.49276 Alpha virt. eigenvalues -- 1.50840 1.51635 1.53354 1.55861 1.58726 Alpha virt. eigenvalues -- 1.59653 1.60183 1.62761 1.63664 1.65032 Alpha virt. eigenvalues -- 1.67062 1.69046 1.71722 1.72742 1.75625 Alpha virt. eigenvalues -- 1.78256 1.80765 1.82045 1.83071 1.88523 Alpha virt. eigenvalues -- 1.91493 1.92835 1.95707 1.99584 2.05910 Alpha virt. eigenvalues -- 2.08471 2.14962 2.15534 2.18089 2.22616 Alpha virt. eigenvalues -- 2.27693 2.33075 2.38423 2.44005 2.48378 Alpha virt. eigenvalues -- 2.52317 2.54294 2.58388 2.59418 2.61325 Alpha virt. eigenvalues -- 2.62370 2.64944 2.65172 2.68851 2.72195 Alpha virt. eigenvalues -- 2.73016 2.76134 2.78409 2.81368 2.82302 Alpha virt. eigenvalues -- 2.85651 2.89060 2.91405 2.91964 3.01039 Alpha virt. eigenvalues -- 3.07285 3.07976 3.09835 3.10562 3.12509 Alpha virt. eigenvalues -- 3.15889 3.20517 3.21930 3.25036 3.26470 Alpha virt. eigenvalues -- 3.28963 3.30626 3.33380 3.34904 3.38048 Alpha virt. eigenvalues -- 3.41264 3.42646 3.44279 3.44415 3.47101 Alpha virt. eigenvalues -- 3.50526 3.52638 3.54579 3.55862 3.57200 Alpha virt. eigenvalues -- 3.58934 3.59455 3.60557 3.63761 3.68064 Alpha virt. eigenvalues -- 3.70190 3.73228 3.75006 3.75373 3.81201 Alpha virt. eigenvalues -- 3.82940 3.85333 3.88828 3.90725 3.93110 Alpha virt. eigenvalues -- 3.95992 4.00621 4.01359 4.09988 4.18946 Alpha virt. eigenvalues -- 4.30260 4.39133 4.53545 4.57626 4.64046 Alpha virt. eigenvalues -- 4.75200 4.81493 4.82889 4.86264 4.99381 Alpha virt. eigenvalues -- 5.01430 5.03762 5.04439 5.05497 5.10282 Alpha virt. eigenvalues -- 5.22469 5.28026 5.40359 5.42172 5.94291 Alpha virt. eigenvalues -- 6.00542 6.29804 6.72895 6.76748 6.78622 Alpha virt. eigenvalues -- 6.79296 6.80929 6.84595 6.91844 6.96935 Alpha virt. eigenvalues -- 7.00761 7.02287 7.13839 7.19211 7.22773 Alpha virt. eigenvalues -- 7.23677 7.25308 23.62567 23.92392 23.97669 Alpha virt. eigenvalues -- 24.03808 24.08410 24.11664 24.19711 35.55212 Alpha virt. eigenvalues -- 49.92231 49.96586 50.00519 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.500649 -1.475716 1.273636 -2.989620 0.291363 -4.928023 2 C -1.475716 6.585487 -0.253903 1.525084 -0.792576 0.304995 3 C 1.273636 -0.253903 6.684677 -1.680074 0.374904 -0.970767 4 C -2.989620 1.525084 -1.680074 11.218104 -2.106386 1.225330 5 C 0.291363 -0.792576 0.374904 -2.106386 10.299484 -3.134653 6 C -4.928023 0.304995 -0.970767 1.225330 -3.134653 15.472610 7 N -0.113320 0.008391 0.011657 0.081160 -0.182493 0.246492 8 O 0.174316 -0.014311 -0.005800 -0.030738 -0.089835 -0.149788 9 O -0.029658 0.083789 0.008703 -0.049254 0.113472 -0.176316 10 C 0.761722 -0.083816 0.143420 -0.856190 0.004325 -0.987559 11 O 0.038273 -0.008908 0.097013 -0.153929 -0.073947 -0.015456 12 H 0.012453 -0.003787 0.006211 -0.001601 -0.039483 -0.101457 13 H 0.002026 0.023824 -0.045439 0.404677 -0.042084 -0.005704 14 H 0.023631 -0.076307 0.435932 -0.068499 0.039571 -0.015856 15 H -0.050878 0.413702 -0.066236 0.006485 0.012236 0.025394 16 H 0.563489 -0.043431 0.030626 -0.013448 0.013266 -0.203405 7 8 9 10 11 12 1 C -0.113320 0.174316 -0.029658 0.761722 0.038273 0.012453 2 C 0.008391 -0.014311 0.083789 -0.083816 -0.008908 -0.003787 3 C 0.011657 -0.005800 0.008703 0.143420 0.097013 0.006211 4 C 0.081160 -0.030738 -0.049254 -0.856190 -0.153929 -0.001601 5 C -0.182493 -0.089835 0.113472 0.004325 -0.073947 -0.039483 6 C 0.246492 -0.149788 -0.176316 -0.987559 -0.015456 -0.101457 7 N 6.570643 0.247355 0.287032 -0.170190 -0.001851 0.031464 8 O 0.247355 7.954016 -0.038887 0.132749 0.001459 -0.022489 9 O 0.287032 -0.038887 7.879999 0.046334 -0.000210 0.000190 10 C -0.170190 0.132749 0.046334 5.954157 0.433439 0.465884 11 O -0.001851 0.001459 -0.000210 0.433439 8.106701 -0.058739 12 H 0.031464 -0.022489 0.000190 0.465884 -0.058739 0.587910 13 H 0.000241 0.000033 0.000085 0.002081 0.008576 0.000535 14 H 0.000386 -0.000018 -0.000005 0.002472 0.000094 0.000028 15 H -0.000714 0.000067 0.000118 0.001146 0.000003 -0.000003 16 H -0.001370 0.000094 0.005811 0.001261 0.000012 0.000030 13 14 15 16 1 C 0.002026 0.023631 -0.050878 0.563489 2 C 0.023824 -0.076307 0.413702 -0.043431 3 C -0.045439 0.435932 -0.066236 0.030626 4 C 0.404677 -0.068499 0.006485 -0.013448 5 C -0.042084 0.039571 0.012236 0.013266 6 C -0.005704 -0.015856 0.025394 -0.203405 7 N 0.000241 0.000386 -0.000714 -0.001370 8 O 0.000033 -0.000018 0.000067 0.000094 9 O 0.000085 -0.000005 0.000118 0.005811 10 C 0.002081 0.002472 0.001146 0.001261 11 O 0.008576 0.000094 0.000003 0.000012 12 H 0.000535 0.000028 -0.000003 0.000030 13 H 0.522659 -0.004892 -0.000299 0.000064 14 H -0.004892 0.564036 -0.005105 -0.000295 15 H -0.000299 -0.005105 0.564117 -0.004786 16 H 0.000064 -0.000295 -0.004786 0.514539 Mulliken charges: 1 1 C -0.054342 2 C -0.192518 3 C -0.044561 4 C -0.511101 5 C 1.312838 6 C -0.585836 7 N -0.014882 8 O -0.158223 9 O -0.131203 10 C 0.148762 11 O -0.372529 12 H 0.122854 13 H 0.133619 14 H 0.104828 15 H 0.104751 16 H 0.137543 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083201 2 C -0.087767 3 C 0.060267 4 C -0.377483 5 C 1.312838 6 C -0.585836 7 N -0.014882 8 O -0.158223 9 O -0.131203 10 C 0.271616 11 O -0.372529 APT charges: 1 1 C -0.076816 2 C -0.020236 3 C 0.017538 4 C -0.067512 5 C -0.192325 6 C -0.000268 7 N 1.154731 8 O -0.631425 9 O -0.643087 10 C 0.864735 11 O -0.671635 12 H -0.010447 13 H 0.083396 14 H 0.049660 15 H 0.050892 16 H 0.092800 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015984 2 C 0.030657 3 C 0.067197 4 C 0.015884 5 C -0.192325 6 C -0.000268 7 N 1.154731 8 O -0.631425 9 O -0.643087 10 C 0.854287 11 O -0.671635 Electronic spatial extent (au): = 1596.0767 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9977 Y= -3.8062 Z= -0.4835 Tot= 4.8690 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0810 YY= -64.7909 ZZ= -63.5493 XY= -6.6623 XZ= -0.1831 YZ= -3.2964 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9406 YY= 0.3495 ZZ= 1.5911 XY= -6.6623 XZ= -0.1831 YZ= -3.2964 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.2021 YYY= -40.1142 ZZZ= 0.0444 XYY= -12.3870 XXY= -8.1943 XXZ= 1.0834 XZZ= -8.4477 YZZ= 7.3623 YYZ= -0.9802 XYZ= 3.1963 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1045.3085 YYYY= -965.7697 ZZZZ= -85.4158 XXXY= -18.0267 XXXZ= -4.0680 YYYX= -56.5852 YYYZ= -6.2761 ZZZX= -0.7510 ZZZY= 2.2150 XXYY= -334.6846 XXZZ= -192.0837 YYZZ= -173.8790 XXYZ= -11.1929 YYXZ= 1.0730 ZZXY= 7.7732 N-N= 5.726219261266D+02 E-N=-2.431561758567D+03 KE= 5.482364641069D+02 Exact polarizability: 121.851 -1.914 126.077 2.829 2.016 56.639 Approx polarizability: 196.940 6.352 222.553 7.340 13.319 94.063 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 --- -2.0696 -0.0009 -0.0003 -0.0002 3.2801 5.5776 Low frequencies --- 46.1427 98.3418 122.4582 Diagonal vibrational polarizability: 12.9723753 15.3283460 53.7824586 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 -- 46.1424 98.3418 122.4582 Red. masses -- 11.3600 6.0067 4.6350 Frc consts -- 0.0143 0.0342 0.0410 IR Inten -- 3.2690 3.9100 1.9183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.01 0.04 -0.13 -0.01 0.03 0.26 2 6 -0.01 0.01 0.05 -0.01 0.03 -0.13 -0.01 0.02 0.13 3 6 -0.00 0.01 0.06 -0.02 0.04 0.02 -0.00 0.01 -0.20 4 6 -0.00 0.01 0.05 -0.03 0.04 0.15 -0.01 -0.00 -0.25 5 6 -0.00 0.01 0.07 -0.03 0.06 0.14 -0.01 0.02 -0.04 6 6 -0.00 0.01 0.05 -0.03 0.04 0.02 -0.01 0.03 0.11 7 7 -0.00 -0.00 0.02 -0.07 -0.06 0.00 -0.03 -0.02 -0.02 8 8 -0.06 -0.24 0.47 -0.16 -0.02 -0.13 -0.14 -0.02 -0.09 9 8 0.06 0.20 -0.45 -0.01 -0.18 0.13 0.07 -0.06 -0.12 10 6 -0.04 -0.00 0.06 0.07 0.09 0.19 0.03 0.05 0.13 11 8 0.08 0.00 -0.37 0.29 -0.02 -0.22 0.12 -0.03 0.10 12 1 -0.22 -0.01 0.50 -0.07 0.20 0.63 -0.02 0.15 0.35 13 1 -0.01 0.01 0.03 -0.04 0.06 0.23 -0.01 -0.01 -0.41 14 1 -0.01 0.01 0.07 -0.01 0.05 0.03 -0.00 -0.00 -0.38 15 1 -0.01 0.01 0.05 -0.01 0.03 -0.26 -0.01 0.03 0.24 16 1 -0.00 0.00 -0.01 -0.00 0.03 -0.24 -0.00 0.04 0.42 4 5 6 A A A Frequencies -- 194.8409 261.8783 295.8060 Red. masses -- 6.2710 6.0037 3.3744 Frc consts -- 0.1403 0.2426 0.1740 IR Inten -- 3.6532 2.7240 7.8113 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.12 0.09 -0.13 0.02 -0.03 -0.01 -0.07 2 6 0.01 -0.07 -0.19 0.16 0.05 0.04 -0.06 -0.07 0.09 3 6 0.02 -0.07 -0.19 0.06 0.16 -0.01 -0.03 -0.09 0.04 4 6 0.03 -0.05 0.14 -0.10 0.10 -0.03 0.04 -0.07 -0.09 5 6 0.03 -0.04 0.30 -0.15 -0.08 0.03 0.06 0.01 -0.03 6 6 0.03 -0.03 0.30 -0.05 -0.16 0.02 0.05 0.00 -0.08 7 7 0.05 0.05 0.04 -0.01 -0.01 -0.02 0.07 0.01 -0.04 8 8 -0.01 0.13 -0.15 0.22 0.10 -0.10 0.10 0.03 -0.05 9 8 0.11 0.07 -0.08 -0.18 0.17 -0.03 0.05 -0.00 0.04 10 6 -0.07 -0.08 0.02 -0.14 -0.07 0.15 -0.11 0.04 0.23 11 8 -0.18 0.07 -0.12 0.06 -0.21 -0.05 -0.12 0.13 -0.08 12 1 -0.06 -0.27 -0.14 -0.19 0.09 0.43 -0.32 -0.02 0.74 13 1 0.04 -0.05 0.12 -0.22 0.22 -0.04 0.10 -0.13 -0.12 14 1 0.02 -0.10 -0.45 0.10 0.28 -0.02 -0.04 -0.13 0.12 15 1 0.00 -0.08 -0.46 0.30 0.08 0.07 -0.10 -0.07 0.23 16 1 -0.00 -0.03 0.10 0.19 -0.24 0.02 -0.08 0.04 -0.11 7 8 9 A A A Frequencies -- 376.8728 401.5055 442.7866 Red. masses -- 7.6880 8.2516 3.6430 Frc consts -- 0.6434 0.7837 0.4208 IR Inten -- 2.9708 3.7302 2.6307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.06 0.13 -0.10 0.01 -0.15 -0.04 0.08 0.19 2 6 -0.14 -0.05 -0.01 -0.12 0.07 -0.06 -0.05 0.06 -0.08 3 6 -0.24 0.04 -0.10 -0.14 0.11 0.16 0.01 0.01 -0.09 4 6 -0.22 0.07 0.11 -0.09 0.08 -0.13 0.06 0.03 0.20 5 6 -0.16 0.12 0.06 -0.09 -0.01 -0.08 0.05 -0.02 -0.15 6 6 -0.02 -0.05 -0.01 0.00 0.04 0.15 0.01 0.06 -0.19 7 7 0.15 -0.15 -0.05 0.17 0.09 0.12 0.03 0.06 -0.08 8 8 0.37 -0.12 -0.00 -0.02 0.10 0.01 0.01 -0.00 0.03 9 8 0.09 -0.11 -0.04 0.42 -0.06 -0.01 0.05 -0.02 0.04 10 6 0.02 0.22 -0.06 -0.16 -0.11 -0.03 -0.08 -0.09 0.04 11 8 0.10 0.12 0.01 0.00 -0.30 0.02 -0.03 -0.13 -0.01 12 1 0.13 0.32 -0.27 -0.13 0.04 0.03 -0.17 -0.05 0.31 13 1 -0.16 0.02 0.19 -0.11 0.08 -0.27 0.05 0.07 0.54 14 1 -0.23 0.09 -0.25 -0.14 0.11 0.39 -0.01 -0.06 -0.15 15 1 -0.06 -0.03 -0.04 -0.07 0.08 -0.13 -0.08 0.05 -0.10 16 1 -0.18 0.02 0.24 -0.12 0.03 -0.34 -0.05 0.10 0.53 10 11 12 A A A Frequencies -- 481.8316 572.4209 652.6080 Red. masses -- 4.0840 5.5378 5.9555 Frc consts -- 0.5586 1.0691 1.4944 IR Inten -- 2.4803 0.5228 11.1811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 -0.14 -0.13 0.14 0.09 0.22 0.33 0.02 2 6 -0.07 0.13 0.21 -0.14 0.19 -0.15 0.09 -0.10 0.00 3 6 -0.01 0.05 -0.17 -0.00 0.06 0.16 0.10 -0.17 0.05 4 6 0.05 0.06 -0.00 0.18 0.07 -0.12 -0.15 -0.18 -0.01 5 6 0.04 -0.01 0.29 0.14 -0.01 -0.01 -0.09 0.15 0.08 6 6 -0.01 0.05 -0.11 -0.00 0.07 0.19 -0.00 0.22 0.04 7 7 0.01 0.02 -0.09 -0.03 -0.15 -0.03 -0.02 -0.02 -0.07 8 8 0.04 -0.03 0.03 0.17 -0.11 -0.05 0.09 -0.03 0.01 9 8 0.00 -0.04 0.03 -0.17 -0.04 -0.04 -0.05 -0.03 -0.00 10 6 0.02 -0.14 0.02 0.04 -0.11 0.03 -0.17 0.06 -0.04 11 8 -0.02 -0.09 -0.02 -0.03 -0.03 0.00 -0.01 -0.16 0.01 12 1 0.11 -0.25 -0.30 -0.02 -0.18 0.14 -0.14 0.16 -0.06 13 1 0.03 0.07 -0.17 0.19 0.06 -0.31 -0.09 -0.26 -0.23 14 1 -0.03 -0.05 -0.44 -0.07 -0.16 0.29 0.16 0.02 -0.11 15 1 -0.09 0.14 0.47 -0.18 0.16 -0.46 -0.25 -0.19 -0.19 16 1 -0.07 0.07 -0.26 -0.15 0.16 -0.04 0.13 0.42 -0.15 13 14 15 A A A Frequencies -- 697.3566 710.5014 758.5407 Red. masses -- 4.7440 5.2597 2.0116 Frc consts -- 1.3593 1.5644 0.6820 IR Inten -- 7.8031 19.2720 44.7764 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.12 -0.02 0.13 -0.13 0.03 0.03 -0.03 2 6 -0.05 -0.07 0.16 -0.01 0.16 0.08 -0.01 -0.05 -0.09 3 6 -0.09 -0.01 -0.13 0.15 -0.05 -0.13 -0.05 -0.00 -0.02 4 6 0.14 0.10 0.15 -0.06 -0.11 0.10 0.02 0.03 -0.06 5 6 0.10 0.11 -0.17 -0.06 -0.11 -0.18 0.02 0.06 0.10 6 6 0.17 0.01 0.18 -0.19 0.03 0.09 0.06 0.02 -0.09 7 7 0.02 -0.10 0.10 -0.08 -0.11 0.23 0.01 -0.08 0.14 8 8 -0.04 -0.06 -0.07 0.12 0.08 -0.04 -0.02 -0.01 -0.06 9 8 -0.09 0.08 -0.01 0.05 -0.07 -0.11 -0.02 0.05 -0.03 10 6 -0.13 0.10 -0.09 0.09 -0.05 0.02 -0.03 -0.01 0.01 11 8 0.01 -0.10 0.03 -0.01 0.07 -0.00 0.00 -0.04 -0.01 12 1 -0.19 0.22 0.13 0.02 -0.07 0.16 0.03 -0.05 -0.15 13 1 0.27 -0.03 0.25 -0.20 0.06 0.52 0.07 -0.01 0.17 14 1 -0.11 -0.10 -0.37 0.14 -0.07 0.08 -0.06 0.03 0.50 15 1 0.02 -0.06 0.12 -0.21 0.14 0.44 -0.01 -0.01 0.52 16 1 -0.12 0.10 -0.49 0.10 0.01 -0.00 -0.02 0.12 0.56 16 17 18 A A A Frequencies -- 810.6748 832.5128 869.0551 Red. masses -- 2.3109 4.5471 9.8010 Frc consts -- 0.8948 1.8568 4.3613 IR Inten -- 17.1482 36.8413 23.3229 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.04 -0.13 -0.12 -0.01 -0.11 0.03 -0.00 2 6 -0.00 0.00 0.05 -0.04 0.10 -0.04 -0.07 0.28 -0.01 3 6 -0.02 0.01 0.09 0.21 -0.09 0.04 0.22 -0.06 0.01 4 6 -0.01 0.01 0.04 0.20 -0.02 0.01 -0.12 -0.17 0.00 5 6 0.01 0.01 0.01 -0.01 0.01 0.11 -0.10 -0.09 0.02 6 6 0.00 -0.01 -0.19 -0.07 -0.06 -0.06 -0.01 -0.06 -0.00 7 7 -0.01 -0.08 0.20 -0.07 0.01 0.03 0.36 -0.09 -0.01 8 8 -0.01 0.03 -0.05 0.04 0.08 0.04 -0.16 -0.31 -0.16 9 8 0.02 0.03 -0.05 0.02 -0.08 -0.04 0.03 0.35 0.17 10 6 0.02 -0.03 0.01 -0.22 0.26 -0.08 -0.03 0.08 -0.03 11 8 -0.00 0.00 -0.00 0.04 -0.06 0.01 0.02 0.03 0.01 12 1 0.01 -0.05 0.03 -0.13 0.47 -0.18 -0.01 0.14 -0.04 13 1 0.01 -0.04 -0.45 0.20 -0.03 -0.24 -0.32 0.03 0.01 14 1 -0.01 -0.02 -0.62 0.14 -0.36 -0.04 0.20 -0.17 -0.02 15 1 0.00 -0.03 -0.54 -0.10 0.09 0.08 -0.29 0.23 -0.04 16 1 -0.01 0.03 -0.09 0.01 -0.26 0.27 -0.01 -0.07 0.04 19 20 21 A A A Frequencies -- 905.9727 985.7751 1009.5972 Red. masses -- 1.4048 1.4065 1.4523 Frc consts -- 0.6794 0.8053 0.8722 IR Inten -- 3.8483 1.3504 0.8459 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.11 0.01 0.00 -0.11 0.00 0.01 0.05 2 6 0.01 -0.00 -0.05 -0.01 -0.01 0.09 -0.00 -0.01 -0.10 3 6 -0.02 0.01 0.05 -0.00 -0.00 0.05 0.01 0.00 0.10 4 6 -0.02 0.00 0.09 0.01 0.00 -0.08 0.01 0.00 -0.03 5 6 0.01 -0.00 -0.03 -0.00 -0.00 -0.01 -0.01 -0.01 -0.06 6 6 -0.00 0.00 0.07 0.00 0.01 0.04 0.01 -0.00 0.01 7 7 0.01 0.01 -0.04 0.00 0.01 -0.02 -0.00 0.00 0.00 8 8 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 9 8 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 10 6 0.03 -0.02 -0.03 -0.03 0.01 0.07 -0.03 0.01 0.11 11 8 -0.01 0.01 0.01 0.01 -0.00 -0.02 0.01 0.00 -0.03 12 1 -0.05 -0.01 0.19 0.11 -0.02 -0.30 0.17 -0.03 -0.44 13 1 0.00 -0.06 -0.56 0.00 0.05 0.48 -0.01 0.03 0.19 14 1 -0.01 0.01 -0.36 -0.00 -0.03 -0.26 0.01 -0.04 -0.55 15 1 0.01 0.02 0.32 -0.02 -0.04 -0.47 -0.03 0.02 0.56 16 1 0.03 0.01 0.61 0.02 0.02 0.58 -0.03 0.03 -0.29 22 23 24 A A A Frequencies -- 1021.4076 1060.2982 1097.5576 Red. masses -- 1.6120 2.3665 3.6521 Frc consts -- 0.9908 1.5675 2.5921 IR Inten -- 1.3237 0.1057 1.4662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.12 -0.01 0.01 -0.18 -0.10 -0.01 2 6 0.00 -0.00 -0.03 0.00 0.21 -0.01 0.01 0.10 0.00 3 6 -0.00 0.01 0.08 -0.18 0.00 -0.00 0.12 0.03 -0.00 4 6 -0.01 -0.01 -0.10 -0.03 -0.15 0.00 -0.18 -0.15 0.01 5 6 0.01 0.01 0.09 0.04 -0.00 0.00 0.06 0.13 -0.02 6 6 -0.00 0.00 -0.01 0.05 -0.03 -0.00 0.28 -0.00 0.00 7 7 -0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.05 0.01 0.01 8 8 0.00 0.01 0.00 -0.00 0.02 0.01 0.00 0.05 0.02 9 8 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.05 -0.06 -0.03 10 6 0.04 -0.01 -0.16 -0.03 0.03 0.00 0.01 -0.03 0.02 11 8 -0.01 -0.00 0.04 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 12 1 -0.24 0.05 0.60 -0.01 0.02 -0.06 0.00 -0.15 -0.05 13 1 -0.04 0.06 0.55 0.30 -0.49 0.09 -0.14 -0.19 0.03 14 1 0.01 -0.01 -0.43 -0.25 -0.19 -0.01 0.24 0.42 -0.02 15 1 0.02 0.01 0.17 0.22 0.28 -0.00 0.27 0.15 -0.03 16 1 -0.00 -0.01 -0.03 0.44 -0.34 -0.02 -0.52 0.27 0.06 25 26 27 A A A Frequencies -- 1157.1858 1188.1776 1204.4973 Red. masses -- 2.1025 1.1837 2.1728 Frc consts -- 1.6588 0.9846 1.8573 IR Inten -- 16.4679 4.0776 54.5246 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.05 -0.00 -0.03 0.04 -0.01 -0.02 -0.09 0.01 2 6 -0.07 0.05 -0.00 0.08 0.01 0.00 0.01 0.02 -0.00 3 6 -0.01 -0.04 0.00 -0.04 -0.04 0.00 0.05 -0.11 0.01 4 6 -0.05 0.05 0.00 0.00 -0.00 0.00 -0.04 0.07 -0.00 5 6 -0.01 -0.11 0.01 0.01 -0.05 0.01 -0.04 0.25 -0.03 6 6 0.20 -0.11 -0.00 -0.03 0.00 0.00 -0.01 0.05 0.00 7 7 -0.02 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 8 8 -0.01 0.05 0.03 0.00 -0.01 -0.00 0.00 -0.00 -0.00 9 8 -0.02 -0.03 -0.02 0.01 0.00 0.00 -0.00 0.00 0.00 10 6 -0.00 0.02 -0.01 -0.01 0.02 -0.00 0.05 -0.08 0.02 11 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 12 1 -0.00 0.09 0.03 0.00 0.06 -0.01 0.01 -0.25 0.02 13 1 -0.48 0.49 -0.08 -0.12 0.12 -0.01 -0.17 0.21 -0.00 14 1 -0.13 -0.44 0.04 -0.15 -0.42 0.02 -0.12 -0.70 0.03 15 1 -0.43 -0.03 -0.01 0.70 0.15 -0.01 0.09 0.04 0.01 16 1 0.03 0.16 0.02 -0.32 0.36 -0.00 0.27 -0.41 -0.01 28 29 30 A A A Frequencies -- 1295.5906 1343.2020 1369.6833 Red. masses -- 1.7252 5.6146 11.3743 Frc consts -- 1.7061 5.9683 12.5723 IR Inten -- 20.7772 11.7513 210.7042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.00 0.15 -0.17 0.01 0.05 -0.04 0.01 2 6 0.00 -0.03 0.00 -0.25 -0.07 -0.00 -0.03 -0.00 -0.00 3 6 -0.04 -0.02 -0.00 0.06 0.21 -0.01 0.02 0.04 -0.00 4 6 -0.04 -0.04 0.01 0.17 -0.21 0.02 0.02 -0.02 0.00 5 6 0.19 -0.05 0.01 -0.24 -0.07 0.01 -0.02 -0.01 -0.01 6 6 -0.02 0.10 -0.00 0.10 0.31 -0.01 -0.14 0.05 0.00 7 7 0.01 -0.01 0.01 -0.02 0.01 0.03 0.62 -0.17 -0.03 8 8 0.00 -0.01 -0.00 0.02 -0.03 -0.02 -0.16 0.33 0.15 9 8 -0.01 -0.01 -0.01 -0.02 -0.00 -0.01 -0.30 -0.21 -0.13 10 6 -0.04 0.06 -0.00 0.03 -0.04 0.00 -0.01 0.03 -0.00 11 8 0.01 -0.02 0.00 -0.02 0.02 -0.01 0.02 0.01 0.01 12 1 -0.05 -0.06 -0.07 0.12 0.29 0.06 -0.13 -0.38 -0.03 13 1 -0.53 0.45 -0.06 -0.31 0.28 -0.06 0.07 -0.07 -0.01 14 1 0.04 0.28 -0.01 -0.05 -0.17 0.01 -0.02 -0.08 -0.01 15 1 0.20 0.02 0.01 0.50 0.10 0.01 0.03 0.01 0.01 16 1 0.35 -0.44 0.00 0.05 -0.06 0.02 -0.15 0.19 -0.04 31 32 33 A A A Frequencies -- 1426.4388 1479.1644 1506.1315 Red. masses -- 1.2848 2.1288 2.4045 Frc consts -- 1.5403 2.7442 3.2137 IR Inten -- 31.8078 16.9715 3.5628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.00 -0.01 0.12 -0.00 0.13 -0.10 0.00 2 6 0.02 0.00 0.00 -0.13 -0.01 -0.00 -0.01 0.10 -0.01 3 6 -0.00 -0.05 0.00 0.01 -0.15 0.01 -0.08 -0.07 0.00 4 6 -0.01 0.03 -0.00 0.08 0.05 -0.00 0.11 -0.10 0.01 5 6 0.00 0.01 0.01 -0.13 0.02 -0.01 0.04 0.16 -0.01 6 6 0.02 -0.00 -0.00 0.06 -0.10 0.00 -0.13 -0.08 0.00 7 7 0.04 0.01 0.01 -0.00 -0.04 -0.03 -0.01 -0.02 -0.02 8 8 -0.01 0.01 0.00 -0.01 0.03 0.02 -0.00 0.01 0.01 9 8 -0.03 -0.02 -0.01 0.01 0.01 0.01 0.02 0.02 0.01 10 6 0.05 -0.07 0.02 -0.00 -0.02 -0.01 0.00 -0.04 0.01 11 8 -0.06 -0.01 -0.02 0.03 0.02 0.01 -0.01 -0.01 -0.01 12 1 0.34 0.90 0.05 -0.08 -0.25 0.02 0.08 0.17 -0.01 13 1 0.04 -0.02 0.01 0.05 0.11 -0.01 -0.39 0.43 -0.04 14 1 0.04 0.09 -0.00 0.22 0.53 -0.03 0.05 0.42 -0.02 15 1 0.08 0.01 0.00 0.61 0.17 -0.00 -0.16 0.08 -0.01 16 1 0.11 -0.13 0.00 0.26 -0.15 0.01 -0.34 0.41 -0.01 34 35 36 A A A Frequencies -- 1570.1400 1610.5901 1639.4783 Red. masses -- 10.3503 5.5203 6.4391 Frc consts -- 15.0343 8.4369 10.1974 IR Inten -- 264.9991 29.1752 7.6160 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 -0.23 0.04 -0.00 0.12 -0.27 0.01 2 6 0.05 0.09 -0.00 0.37 0.06 0.00 0.02 0.16 -0.01 3 6 -0.07 -0.19 0.01 -0.19 -0.04 0.00 -0.04 -0.32 0.02 4 6 0.05 0.07 -0.00 0.22 -0.11 0.01 -0.11 0.26 -0.02 5 6 -0.11 -0.03 -0.00 -0.26 -0.03 -0.00 -0.02 -0.21 0.01 6 6 0.02 0.02 -0.01 0.14 0.10 -0.00 0.04 0.34 -0.01 7 7 0.16 0.58 0.28 0.00 -0.08 -0.03 -0.05 -0.12 -0.04 8 8 0.07 -0.26 -0.12 -0.01 0.04 0.02 0.00 0.03 0.01 9 8 -0.20 -0.21 -0.12 0.00 0.01 0.01 0.03 0.04 0.02 10 6 -0.02 0.01 -0.01 -0.02 -0.04 -0.01 0.03 0.05 0.00 11 8 0.03 0.02 0.01 0.04 0.04 0.01 -0.01 -0.01 -0.00 12 1 -0.15 -0.33 0.02 -0.06 -0.13 0.02 -0.02 -0.07 0.02 13 1 0.03 0.11 0.00 -0.19 0.31 -0.03 0.33 -0.17 0.01 14 1 0.09 0.36 -0.02 -0.16 0.14 -0.01 0.18 0.39 -0.02 15 1 -0.05 0.07 -0.00 -0.55 -0.16 0.00 -0.12 0.15 -0.01 16 1 -0.06 0.06 -0.01 0.01 -0.26 0.01 -0.33 0.20 -0.00 37 38 39 A A A Frequencies -- 1761.3945 3005.8203 3177.6613 Red. masses -- 10.0161 1.0871 1.0876 Frc consts -- 18.3089 5.7866 6.4702 IR Inten -- 228.2949 40.2129 2.1490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 2 6 0.03 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.05 0.00 3 6 -0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.06 0.02 -0.00 4 6 0.07 -0.03 0.01 0.00 -0.00 -0.00 0.02 0.01 -0.00 5 6 -0.09 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.01 -0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 7 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 0.48 0.49 0.13 -0.07 0.03 -0.03 0.00 0.00 0.00 11 8 -0.34 -0.33 -0.09 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.17 -0.45 0.13 0.89 -0.28 0.35 0.00 -0.00 0.00 13 1 -0.04 0.10 -0.03 0.01 0.00 0.00 -0.20 -0.19 0.01 14 1 -0.01 0.05 -0.01 0.00 0.00 0.00 0.74 -0.22 0.02 15 1 -0.02 -0.02 -0.00 0.00 0.00 0.00 -0.13 0.55 -0.03 16 1 0.02 -0.02 0.00 -0.00 0.00 -0.00 -0.07 -0.07 0.00 40 41 42 A A A Frequencies -- 3191.0883 3199.4108 3217.2115 Red. masses -- 1.0915 1.0943 1.0932 Frc consts -- 6.5487 6.6000 6.6668 IR Inten -- 2.8779 4.5741 1.8672 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.06 -0.06 0.00 2 6 0.01 -0.07 0.00 -0.00 0.02 -0.00 0.01 -0.02 0.00 3 6 0.04 -0.01 0.00 -0.04 0.01 -0.00 0.01 -0.00 0.00 4 6 -0.03 -0.03 0.00 -0.05 -0.05 0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 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 -0.00 -0.00 -0.00 12 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 0.34 0.32 -0.02 0.60 0.58 -0.04 -0.03 -0.03 0.00 14 1 -0.40 0.11 -0.01 0.46 -0.14 0.01 -0.05 0.01 -0.00 15 1 -0.17 0.74 -0.04 0.05 -0.22 0.01 -0.05 0.21 -0.01 16 1 -0.13 -0.12 0.01 0.08 0.08 -0.00 0.72 0.65 -0.03 ------------------- - 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 7 and mass 14.00307 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 151.02694 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1282.662196 1481.752306 2700.150737 X 0.992259 -0.124173 0.001557 Y 0.124180 0.992237 -0.006709 Z -0.000712 0.006850 0.999976 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06753 0.05845 0.03208 Rotational constants (GHZ): 1.40703 1.21798 0.66839 Zero-point vibrational energy 293381.8 (Joules/Mol) 70.11994 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.39 141.49 176.19 280.33 376.78 (Kelvin) 425.60 542.24 577.68 637.07 693.25 823.59 938.96 1003.34 1022.25 1091.37 1166.38 1197.80 1250.38 1303.49 1418.31 1452.59 1469.58 1525.53 1579.14 1664.93 1709.52 1733.00 1864.07 1932.57 1970.67 2052.33 2128.19 2166.99 2259.08 2317.28 2358.84 2534.25 4324.70 4571.95 4591.26 4603.24 4628.85 Zero-point correction= 0.111743 (Hartree/Particle) Thermal correction to Energy= 0.120616 Thermal correction to Enthalpy= 0.121560 Thermal correction to Gibbs Free Energy= 0.076725 Sum of electronic and zero-point Energies= -550.124309 Sum of electronic and thermal Energies= -550.115436 Sum of electronic and thermal Enthalpies= -550.114492 Sum of electronic and thermal Free Energies= -550.159327 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.688 32.584 94.365 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.947 Rotational 0.889 2.981 30.019 Vibrational 73.910 26.622 23.399 Vibration 1 0.595 1.979 4.976 Vibration 2 0.604 1.950 3.487 Vibration 3 0.610 1.930 3.061 Vibration 4 0.636 1.847 2.181 Vibration 5 0.669 1.743 1.649 Vibration 6 0.690 1.682 1.441 Vibration 7 0.747 1.519 1.052 Vibration 8 0.767 1.467 0.957 Vibration 9 0.802 1.377 0.818 Vibration 10 0.838 1.290 0.705 Vibration 11 0.929 1.091 0.500 Q Log10(Q) Ln(Q) Total Bot 0.511749D-35 -35.290943 -81.260399 Total V=0 0.128036D+17 16.107330 37.088499 Vib (Bot) 0.865044D-49 -49.062962 -112.971644 Vib (Bot) 1 0.448172D+01 0.651444 1.500006 Vib (Bot) 2 0.208754D+01 0.319635 0.735988 Vib (Bot) 3 0.166783D+01 0.222153 0.511525 Vib (Bot) 4 0.102537D+01 0.010880 0.025052 Vib (Bot) 5 0.740999D+00 -0.130182 -0.299756 Vib (Bot) 6 0.644419D+00 -0.190832 -0.439406 Vib (Bot) 7 0.480798D+00 -0.318037 -0.732308 Vib (Bot) 8 0.443430D+00 -0.353175 -0.813216 Vib (Bot) 9 0.389548D+00 -0.409439 -0.942767 Vib (Bot) 10 0.346560D+00 -0.460222 -1.059700 Vib (Bot) 11 0.268224D+00 -0.571503 -1.315934 Vib (V=0) 0.216427D+03 2.335311 5.377253 Vib (V=0) 1 0.500952D+01 0.699796 1.611340 Vib (V=0) 2 0.264659D+01 0.422686 0.973271 Vib (V=0) 3 0.224117D+01 0.350474 0.806997 Vib (V=0) 4 0.164078D+01 0.215050 0.495172 Vib (V=0) 5 0.139391D+01 0.144235 0.332114 Vib (V=0) 6 0.131564D+01 0.119139 0.274327 Vib (V=0) 7 0.119366D+01 0.076881 0.177026 Vib (V=0) 8 0.116830D+01 0.067556 0.155553 Vib (V=0) 9 0.113384D+01 0.054550 0.125607 Vib (V=0) 10 0.110836D+01 0.044681 0.102883 Vib (V=0) 11 0.106740D+01 0.028328 0.065227 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.729517D+08 7.863036 18.105308 Rotational 0.810930D+06 5.908984 13.605937 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030407 0.000001587 0.000017756 2 6 0.000008140 0.000009070 -0.000016976 3 6 -0.000006192 0.000000125 0.000000149 4 6 0.000008074 -0.000010054 -0.000016688 5 6 -0.000011117 0.000011659 0.000041278 6 6 -0.000013472 0.000010077 -0.000035067 7 7 -0.000033514 -0.000089972 0.000006529 8 8 -0.000009655 0.000030360 -0.000009653 9 8 0.000038235 0.000049281 0.000035311 10 6 -0.000008327 0.000005707 -0.000004697 11 8 0.000003664 0.000000562 -0.000001430 12 1 0.000009370 -0.000002756 -0.000000296 13 1 -0.000004385 -0.000004942 0.000000088 14 1 0.000003289 -0.000001265 -0.000002810 15 1 -0.000001907 -0.000002018 -0.000007867 16 1 -0.000012609 -0.000007423 -0.000005627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089972 RMS 0.000021291 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066731 RMS 0.000013975 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 --- 0.00175 0.00587 0.01521 0.01719 0.01767 Eigenvalues --- 0.02028 0.02188 0.02449 0.02578 0.02718 Eigenvalues --- 0.02797 0.07619 0.10958 0.11347 0.11436 Eigenvalues --- 0.12296 0.12426 0.13934 0.17059 0.18592 Eigenvalues --- 0.19333 0.19556 0.21907 0.23157 0.23448 Eigenvalues --- 0.26532 0.29520 0.31858 0.35507 0.35790 Eigenvalues --- 0.36026 0.36118 0.36789 0.38278 0.42124 Eigenvalues --- 0.44465 0.46009 0.49592 0.50812 0.56673 Eigenvalues --- 0.75550 0.84403 Angle between quadratic step and forces= 61.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018939 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62349 -0.00003 0.00000 -0.00005 -0.00005 2.62344 R2 2.62163 -0.00002 0.00000 -0.00004 -0.00004 2.62159 R3 2.04231 0.00001 0.00000 0.00004 0.00004 2.04234 R4 2.63022 -0.00001 0.00000 -0.00002 -0.00002 2.63020 R5 2.04608 -0.00000 0.00000 -0.00000 -0.00000 2.04607 R6 2.62235 -0.00000 0.00000 0.00001 0.00001 2.62236 R7 2.04660 -0.00000 0.00000 -0.00001 -0.00001 2.04659 R8 2.63893 -0.00002 0.00000 -0.00006 -0.00006 2.63887 R9 2.04565 -0.00000 0.00000 -0.00001 -0.00001 2.04564 R10 2.64615 0.00001 0.00000 0.00001 0.00001 2.64616 R11 2.83443 0.00001 0.00000 0.00000 0.00000 2.83443 R12 2.78911 -0.00003 0.00000 -0.00013 -0.00013 2.78898 R13 2.31770 0.00001 0.00000 0.00005 0.00005 2.31775 R14 2.31197 -0.00007 0.00000 -0.00010 -0.00010 2.31186 R15 2.28199 0.00000 0.00000 0.00001 0.00001 2.28200 R16 2.07677 0.00000 0.00000 0.00001 0.00001 2.07679 A1 2.08021 0.00001 0.00000 0.00003 0.00003 2.08024 A2 2.12175 -0.00001 0.00000 -0.00004 -0.00004 2.12171 A3 2.08111 -0.00000 0.00000 0.00001 0.00001 2.08111 A4 2.09377 0.00000 0.00000 0.00001 0.00001 2.09378 A5 2.08802 -0.00001 0.00000 -0.00007 -0.00007 2.08795 A6 2.10139 0.00001 0.00000 0.00006 0.00006 2.10145 A7 2.09597 -0.00000 0.00000 -0.00002 -0.00002 2.09594 A8 2.09569 0.00000 0.00000 0.00004 0.00004 2.09573 A9 2.09150 -0.00000 0.00000 -0.00002 -0.00002 2.09149 A10 2.11608 -0.00000 0.00000 -0.00002 -0.00002 2.11607 A11 2.11455 -0.00000 0.00000 -0.00002 -0.00002 2.11453 A12 2.05251 0.00000 0.00000 0.00004 0.00004 2.05255 A13 2.04807 0.00000 0.00000 0.00005 0.00005 2.04812 A14 2.04692 -0.00000 0.00000 0.00004 0.00004 2.04697 A15 2.18562 0.00000 0.00000 -0.00009 -0.00009 2.18553 A16 2.13205 -0.00001 0.00000 -0.00006 -0.00006 2.13199 A17 2.03793 -0.00003 0.00000 -0.00006 -0.00006 2.03786 A18 2.11250 0.00004 0.00000 0.00012 0.00012 2.11262 A19 2.05083 0.00001 0.00000 -0.00000 -0.00000 2.05083 A20 2.05167 -0.00001 0.00000 -0.00000 -0.00000 2.05166 A21 2.18056 -0.00000 0.00000 -0.00000 -0.00000 2.18056 A22 2.12586 -0.00000 0.00000 0.00000 0.00000 2.12586 A23 2.04333 0.00001 0.00000 0.00006 0.00006 2.04339 A24 2.11314 -0.00001 0.00000 -0.00006 -0.00006 2.11308 D1 -0.01063 -0.00001 0.00000 -0.00022 -0.00022 -0.01085 D2 3.12623 -0.00000 0.00000 -0.00008 -0.00008 3.12614 D3 -3.13542 -0.00001 0.00000 -0.00027 -0.00027 -3.13569 D4 0.00144 -0.00000 0.00000 -0.00013 -0.00013 0.00131 D5 0.02168 0.00000 0.00000 0.00008 0.00008 0.02176 D6 -3.07980 0.00000 0.00000 0.00013 0.00013 -3.07967 D7 -3.13631 0.00000 0.00000 0.00013 0.00013 -3.13619 D8 0.04539 0.00000 0.00000 0.00017 0.00017 0.04556 D9 -0.00705 0.00000 0.00000 0.00012 0.00012 -0.00693 D10 -3.14071 0.00000 0.00000 0.00015 0.00015 -3.14056 D11 3.13932 -0.00000 0.00000 -0.00002 -0.00002 3.13929 D12 0.00565 -0.00000 0.00000 0.00001 0.00001 0.00566 D13 0.01452 0.00000 0.00000 0.00014 0.00014 0.01465 D14 -3.11809 0.00000 0.00000 0.00008 0.00008 -3.11801 D15 -3.13499 0.00000 0.00000 0.00011 0.00011 -3.13488 D16 0.01560 0.00000 0.00000 0.00005 0.00005 0.01565 D17 -0.00397 -0.00001 0.00000 -0.00027 -0.00027 -0.00424 D18 -3.07270 -0.00000 0.00000 -0.00023 -0.00023 -3.07293 D19 3.12894 -0.00000 0.00000 -0.00022 -0.00022 3.12873 D20 0.06021 -0.00000 0.00000 -0.00017 -0.00017 0.06004 D21 -0.01430 0.00000 0.00000 0.00016 0.00016 -0.01413 D22 3.08550 0.00000 0.00000 0.00011 0.00011 3.08561 D23 3.04801 -0.00000 0.00000 0.00012 0.00012 3.04814 D24 -0.13538 -0.00000 0.00000 0.00007 0.00007 -0.13531 D25 -0.35022 -0.00000 0.00000 0.00002 0.00002 -0.35020 D26 2.74751 -0.00001 0.00000 -0.00000 -0.00000 2.74751 D27 2.87061 0.00000 0.00000 0.00006 0.00006 2.87067 D28 -0.31484 -0.00000 0.00000 0.00004 0.00004 -0.31480 D29 2.60698 -0.00003 0.00000 -0.00058 -0.00058 2.60641 D30 -0.51842 0.00003 0.00000 -0.00012 -0.00012 -0.51854 D31 -0.49498 -0.00003 0.00000 -0.00053 -0.00053 -0.49550 D32 2.66280 0.00003 0.00000 -0.00007 -0.00007 2.66273 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000715 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-3.177327D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3873 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0807 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3919 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0827 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3877 -DE/DX = 0.0 ! ! R7 R(3,14) 1.083 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3965 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0825 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4003 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4999 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4759 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2265 -DE/DX = 0.0 ! ! R14 R(7,9) 1.2234 -DE/DX = -0.0001 ! ! R15 R(10,11) 1.2076 -DE/DX = 0.0 ! ! R16 R(10,12) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.1872 -DE/DX = 0.0 ! ! A2 A(2,1,16) 121.5674 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.2386 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9641 -DE/DX = 0.0 ! ! A5 A(1,2,15) 119.6347 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.4006 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.09 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.0741 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.8343 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.2427 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.155 -DE/DX = 0.0 ! ! A12 A(5,4,13) 117.6004 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.3458 -DE/DX = 0.0 ! ! A14 A(4,5,10) 117.2802 -DE/DX = 0.0 ! ! A15 A(6,5,10) 125.227 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1576 -DE/DX = 0.0 ! ! A17 A(1,6,7) 116.7646 -DE/DX = 0.0 ! ! A18 A(5,6,7) 121.0372 -DE/DX = 0.0 ! ! A19 A(6,7,8) 117.5038 -DE/DX = 0.0 ! ! A20 A(6,7,9) 117.5519 -DE/DX = 0.0 ! ! A21 A(8,7,9) 124.9371 -DE/DX = 0.0 ! ! A22 A(5,10,11) 121.803 -DE/DX = 0.0 ! ! A23 A(5,10,12) 117.0743 -DE/DX = 0.0 ! ! A24 A(11,10,12) 121.074 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.6091 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 179.1197 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.6465 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.0823 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.2423 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -176.4595 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) -179.6975 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 2.6007 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.4038 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -179.9494 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 179.8695 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 0.3239 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8317 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) -178.6532 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -179.6215 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) 0.8936 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.2273 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -176.0529 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) 179.2752 -DE/DX = 0.0 ! ! D20 D(13,4,5,10) 3.4497 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.8191 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 176.786 -DE/DX = 0.0 ! ! D23 D(10,5,6,1) 174.6383 -DE/DX = 0.0 ! ! D24 D(10,5,6,7) -7.7566 -DE/DX = 0.0 ! ! D25 D(4,5,10,11) -20.0659 -DE/DX = 0.0 ! ! D26 D(4,5,10,12) 157.421 -DE/DX = 0.0 ! ! D27 D(6,5,10,11) 164.474 -DE/DX = 0.0 ! ! D28 D(6,5,10,12) -18.0391 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 149.3692 -DE/DX = 0.0 ! ! D30 D(1,6,7,9) -29.7035 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -28.3601 -DE/DX = 0.0 ! ! D32 D(5,6,7,9) 152.5673 -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 0.191561D+01 0.486900D+01 0.162412D+02 x -0.107884D+01 -0.274213D+01 -0.914676D+01 y -0.292209D+00 -0.742722D+00 -0.247746D+01 z 0.155573D+01 0.395427D+01 0.131900D+02 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 0.101522D+03 0.150441D+02 0.167388D+02 aniso 0.677737D+02 0.100430D+02 0.111744D+02 xx 0.123954D+03 0.183680D+02 0.204372D+02 yx 0.752554D+01 0.111517D+01 0.124079D+01 yy 0.573123D+02 0.849280D+01 0.944952D+01 zx -0.278083D+01 -0.412076D+00 -0.458496D+00 zy 0.844786D+00 0.125184D+00 0.139286D+00 zz 0.123301D+03 0.182714D+02 0.203296D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01984493 -0.09369561 -0.05728002 6 1.50592600 0.33147328 2.06250664 6 4.12016118 0.49412550 1.82300528 6 5.24470173 0.21611044 -0.52961614 6 3.79824456 -0.19655125 -2.69789136 6 1.17211871 -0.32735288 -2.40048770 7 -0.51160274 -0.62520597 -4.60400356 8 0.22224650 0.21950494 -6.63370031 8 -2.54723248 -1.66637746 -4.26142971 6 5.19315419 -0.64413155 -5.12438488 8 7.36768129 -0.00782780 -5.39648069 1 4.17527346 -1.65265019 -6.62764781 1 7.27718410 0.29595815 -0.74720269 1 5.28280226 0.82417335 3.47464386 1 0.61883588 0.54295575 3.89411386 1 -2.01465036 -0.21800405 0.07074099 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.191561D+01 0.486900D+01 0.162412D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.191561D+01 0.486900D+01 0.162412D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.101522D+03 0.150441D+02 0.167388D+02 aniso 0.677737D+02 0.100430D+02 0.111744D+02 xx 0.120379D+03 0.178384D+02 0.198479D+02 yx 0.939608D+01 0.139235D+01 0.154920D+01 yy 0.585878D+02 0.868182D+01 0.965983D+01 zx -0.261267D+01 -0.387158D+00 -0.430772D+00 zy 0.682836D+01 0.101186D+01 0.112585D+01 zz 0.125600D+03 0.186120D+02 0.207087D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C7H5N1O3\ESSELMAN\16-Ma y-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C7H5O3N 2-nitrobenzaldehyde isomer 2\\0,1\C,0.028084704 6,-0.0448190618,-0.0262657439\C,0.0344326439,-0.0311112732,1.361943307 7\C,1.2429906884,0.0076052841,2.0512455761\C,2.4420252777,0.0240704812 ,1.3528758572\C,2.4671123376,0.019816254,-0.0433533054\C,1.2353081165, 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GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 54 minutes 56.4 seconds. Elapsed time: 0 days 0 hours 3 minutes 27.7 seconds. File lengths (MBytes): RWF= 164 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Fri May 16 12:46:41 2025.