Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384967/Gau-63402.inp" -scrdir="/scratch/webmo-1704971/384967/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 63403. 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 11-May-2026 ****************************************** %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 1 ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 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 1.38829 B2 1.39185 B3 1.38769 B4 1.39646 B5 1.38731 B6 1.47593 B7 1.22647 B8 1.22344 B9 1.49991 B10 1.20758 B11 1.09898 B12 1.08251 B13 1.08301 B14 1.08274 B15 1.08074 A1 119.9641 A2 120.09 A3 121.24271 A4 119.18723 A5 116.76463 A6 117.5039 A7 117.55187 A8 125.22697 A9 121.80297 A10 117.07431 A11 117.60038 A12 119.83429 A13 119.63466 A14 121.56739 D1 -0.40386 D2 0.83182 D3 -0.60902 D4 -176.45945 D5 149.3692 D6 -29.70349 D7 174.63828 D8 29.99996 D9 -152.51306 D10 179.27527 D11 -179.62158 D12 179.11974 D13 -179.64645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 estimate D2E/DX2 ! ! R2 R(1,6) 1.3873 estimate D2E/DX2 ! ! R3 R(1,16) 1.0807 estimate D2E/DX2 ! ! R4 R(2,3) 1.3919 estimate D2E/DX2 ! ! R5 R(2,15) 1.0827 estimate D2E/DX2 ! ! R6 R(3,4) 1.3877 estimate D2E/DX2 ! ! R7 R(3,14) 1.083 estimate D2E/DX2 ! ! R8 R(4,5) 1.3965 estimate D2E/DX2 ! ! R9 R(4,13) 1.0825 estimate D2E/DX2 ! ! R10 R(5,6) 1.4003 estimate D2E/DX2 ! ! R11 R(5,10) 1.4999 estimate D2E/DX2 ! ! R12 R(6,7) 1.4759 estimate D2E/DX2 ! ! R13 R(7,8) 1.2265 estimate D2E/DX2 ! ! R14 R(7,9) 1.2234 estimate D2E/DX2 ! ! R15 R(10,11) 1.2076 estimate D2E/DX2 ! ! R16 R(10,12) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.1872 estimate D2E/DX2 ! ! A2 A(2,1,16) 121.5674 estimate D2E/DX2 ! ! A3 A(6,1,16) 119.2385 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9641 estimate D2E/DX2 ! ! A5 A(1,2,15) 119.6347 estimate D2E/DX2 ! ! A6 A(3,2,15) 120.4007 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.09 estimate D2E/DX2 ! ! A8 A(2,3,14) 120.0741 estimate D2E/DX2 ! ! A9 A(4,3,14) 119.8343 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.2427 estimate D2E/DX2 ! ! A11 A(3,4,13) 121.155 estimate D2E/DX2 ! ! A12 A(5,4,13) 117.6004 estimate D2E/DX2 ! ! A13 A(4,5,6) 117.3458 estimate D2E/DX2 ! ! A14 A(4,5,10) 117.2802 estimate D2E/DX2 ! ! A15 A(6,5,10) 125.227 estimate D2E/DX2 ! ! A16 A(1,6,5) 122.1574 estimate D2E/DX2 ! ! A17 A(1,6,7) 116.7646 estimate D2E/DX2 ! ! A18 A(5,6,7) 121.0373 estimate D2E/DX2 ! ! A19 A(6,7,8) 117.5039 estimate D2E/DX2 ! ! A20 A(6,7,9) 117.5519 estimate D2E/DX2 ! ! A21 A(8,7,9) 124.937 estimate D2E/DX2 ! ! A22 A(5,10,11) 121.803 estimate D2E/DX2 ! ! A23 A(5,10,12) 117.0743 estimate D2E/DX2 ! ! A24 A(11,10,12) 121.074 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.609 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 179.1197 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -179.6465 estimate D2E/DX2 ! ! D4 D(16,1,2,15) 0.0823 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.2423 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -176.4594 estimate D2E/DX2 ! ! D7 D(16,1,6,5) -179.6976 estimate D2E/DX2 ! ! D8 D(16,1,6,7) 2.6007 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.4039 estimate D2E/DX2 ! ! D10 D(1,2,3,14) -179.9494 estimate D2E/DX2 ! ! D11 D(15,2,3,4) 179.8695 estimate D2E/DX2 ! ! D12 D(15,2,3,14) 0.324 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8318 estimate D2E/DX2 ! ! D14 D(2,3,4,13) -178.6532 estimate D2E/DX2 ! ! D15 D(14,3,4,5) -179.6216 estimate D2E/DX2 ! ! D16 D(14,3,4,13) 0.8934 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.2274 estimate D2E/DX2 ! ! D18 D(3,4,5,10) -176.0529 estimate D2E/DX2 ! ! D19 D(13,4,5,6) 179.2753 estimate D2E/DX2 ! ! D20 D(13,4,5,10) 3.4498 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.819 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 176.786 estimate D2E/DX2 ! ! D23 D(10,5,6,1) 174.6383 estimate D2E/DX2 ! ! D24 D(10,5,6,7) -7.7567 estimate D2E/DX2 ! ! D25 D(4,5,10,11) -154.54 estimate D2E/DX2 ! ! D26 D(4,5,10,12) 22.9469 estimate D2E/DX2 ! ! D27 D(6,5,10,11) 30.0 estimate D2E/DX2 ! ! D28 D(6,5,10,12) -152.5131 estimate D2E/DX2 ! ! D29 D(1,6,7,8) 149.3692 estimate D2E/DX2 ! ! D30 D(1,6,7,9) -29.7035 estimate D2E/DX2 ! ! D31 D(5,6,7,8) -28.36 estimate D2E/DX2 ! ! D32 D(5,6,7,9) 152.5673 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 1.388291 3 6 0 1.205813 0.000000 2.083461 4 6 0 2.408225 -0.008463 1.390778 5 6 0 2.439938 0.000233 -0.005295 6 6 0 1.211095 0.012874 -0.676542 7 7 0 1.149072 0.093600 -2.148958 8 8 0 2.071144 0.661841 -2.724393 9 8 0 0.173654 -0.395843 -2.701960 10 6 0 3.784067 -0.101752 -0.663063 11 8 0 3.984914 0.333726 -1.771334 12 1 0 4.595377 -0.553969 -0.075663 13 1 0 3.355732 -0.030379 1.913835 14 1 0 1.207894 -0.000828 3.166473 15 1 0 -0.941101 0.004455 1.923671 16 1 0 -0.920802 0.005682 -0.565770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388291 0.000000 3 C 2.407238 1.391850 0.000000 4 C 2.780986 2.408241 1.387687 0.000000 5 C 2.439944 2.809872 2.426101 1.396461 0.000000 6 C 1.387309 2.393836 2.760038 2.389014 1.400281 7 N 2.438677 3.720384 4.233833 3.758406 2.504064 8 O 3.485683 4.652079 4.929735 4.183009 2.822627 9 O 2.736317 4.113028 4.911445 4.679089 3.544703 10 C 3.843068 4.305528 3.768440 2.473844 1.499914 11 O 4.373618 5.096483 4.763844 3.549928 2.370033 12 H 4.629265 4.854640 4.056826 2.689175 2.226659 13 H 3.863240 3.396771 2.156814 1.082515 2.126659 14 H 3.389035 2.149637 1.083015 2.143349 3.402653 15 H 2.141541 1.082738 2.152858 3.391479 3.892602 16 H 1.080742 2.160153 3.397197 3.861438 3.407159 6 7 8 9 10 6 C 0.000000 7 N 1.475930 0.000000 8 O 2.313987 1.226475 0.000000 9 O 2.312066 1.223441 2.172480 0.000000 10 C 2.575560 3.031376 2.786801 4.156762 0.000000 11 O 2.999264 2.870933 2.162983 3.990493 1.207578 12 H 3.483638 4.073685 3.855608 5.145296 1.098982 13 H 3.363242 4.625041 4.862355 5.618251 2.613229 14 H 3.843041 5.316595 5.990545 5.971950 4.616514 15 H 3.375370 4.578545 5.577658 4.774869 5.387920 16 H 2.134785 2.607411 3.747257 2.433590 4.707101 11 12 13 14 15 11 O 0.000000 12 H 2.008971 0.000000 13 H 3.756183 2.401868 0.000000 14 H 5.675007 4.721489 2.486601 0.000000 15 H 6.166611 5.912847 4.296986 2.482492 0.000000 16 H 5.062316 5.566115 4.943529 4.296629 2.489523 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 -1.079666 -1.417664 -0.061815 2 6 0 -2.396111 -0.979791 -0.112729 3 6 0 -2.677722 0.382599 -0.069886 4 6 0 -1.644815 1.303672 0.032106 5 6 0 -0.310602 0.893776 0.076426 6 6 0 -0.058222 -0.482367 0.018789 7 7 0 1.322822 -1.002160 -0.011269 8 8 0 2.187124 -0.285504 -0.504854 9 8 0 1.516002 -2.121974 0.442058 10 6 0 0.728650 1.956260 0.278478 11 8 0 1.865383 1.815514 -0.103979 12 1 0 0.401893 2.891554 0.754101 13 1 0 -1.845259 2.365972 0.088488 14 1 0 -3.704079 0.726123 -0.108660 15 1 0 -3.198241 -1.702921 -0.190144 16 1 0 -0.831212 -2.468805 -0.098920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7480240 1.1497689 0.7116496 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 582.3104411435 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 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) = -550.205264846 A.U. after 17 cycles NFock= 17 Conv=0.67D-08 -V/T= 2.0033 ********************************************************************** 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 -- -19.15905 -19.15802 -19.13488 -14.55463 -10.28272 Alpha occ. eigenvalues -- -10.26346 -10.23241 -10.22243 -10.22125 -10.22067 Alpha occ. eigenvalues -- -10.21998 -1.23709 -1.07572 -1.05836 -0.91801 Alpha occ. eigenvalues -- -0.82894 -0.81067 -0.72742 -0.67652 -0.64674 Alpha occ. eigenvalues -- -0.59510 -0.57662 -0.54504 -0.53252 -0.52753 Alpha occ. eigenvalues -- -0.50457 -0.48941 -0.47706 -0.45608 -0.43346 Alpha occ. eigenvalues -- -0.41321 -0.40473 -0.40101 -0.33216 -0.31925 Alpha occ. eigenvalues -- -0.31776 -0.30245 -0.29635 -0.25049 Alpha virt. eigenvalues -- -0.10653 -0.08289 -0.04016 -0.01360 -0.01135 Alpha virt. eigenvalues -- 0.00411 0.01647 0.03048 0.03497 0.03770 Alpha virt. eigenvalues -- 0.05153 0.05966 0.06899 0.07399 0.08128 Alpha virt. eigenvalues -- 0.09440 0.09980 0.10683 0.11525 0.12349 Alpha virt. eigenvalues -- 0.12559 0.13035 0.13600 0.14180 0.14951 Alpha virt. eigenvalues -- 0.16106 0.16610 0.17253 0.17709 0.17892 Alpha virt. eigenvalues -- 0.18487 0.18938 0.19243 0.19685 0.20361 Alpha virt. eigenvalues -- 0.21009 0.21407 0.22041 0.23108 0.23526 Alpha virt. eigenvalues -- 0.24505 0.24784 0.26008 0.26506 0.27051 Alpha virt. eigenvalues -- 0.27303 0.27942 0.28896 0.29614 0.30133 Alpha virt. eigenvalues -- 0.30885 0.32427 0.32567 0.34031 0.34606 Alpha virt. eigenvalues -- 0.35526 0.37540 0.39158 0.40224 0.42268 Alpha virt. eigenvalues -- 0.42381 0.44142 0.44610 0.46181 0.47712 Alpha virt. eigenvalues -- 0.48212 0.48679 0.50162 0.50638 0.51034 Alpha virt. eigenvalues -- 0.52788 0.53314 0.55309 0.56058 0.57542 Alpha virt. eigenvalues -- 0.58085 0.60034 0.60317 0.61378 0.61885 Alpha virt. eigenvalues -- 0.62864 0.63135 0.65205 0.67027 0.68041 Alpha virt. eigenvalues -- 0.68523 0.69636 0.70487 0.72456 0.73269 Alpha virt. eigenvalues -- 0.75500 0.76145 0.76934 0.77267 0.78297 Alpha virt. eigenvalues -- 0.79749 0.80414 0.81015 0.82035 0.86211 Alpha virt. eigenvalues -- 0.87185 0.88874 0.91474 0.91582 0.94103 Alpha virt. eigenvalues -- 0.96389 0.97868 0.98300 0.99798 1.00776 Alpha virt. eigenvalues -- 1.04055 1.05255 1.06707 1.09640 1.10950 Alpha virt. eigenvalues -- 1.12377 1.13945 1.14134 1.15370 1.16567 Alpha virt. eigenvalues -- 1.16903 1.18485 1.20680 1.21273 1.22050 Alpha virt. eigenvalues -- 1.23532 1.24983 1.26639 1.27644 1.28452 Alpha virt. eigenvalues -- 1.30534 1.31921 1.33280 1.34675 1.36447 Alpha virt. eigenvalues -- 1.39154 1.42191 1.44361 1.46302 1.48802 Alpha virt. eigenvalues -- 1.49682 1.52450 1.55567 1.55698 1.58198 Alpha virt. eigenvalues -- 1.59402 1.63308 1.64185 1.64474 1.65853 Alpha virt. eigenvalues -- 1.68373 1.71321 1.71676 1.76449 1.77997 Alpha virt. eigenvalues -- 1.81024 1.82393 1.83324 1.88172 1.92774 Alpha virt. eigenvalues -- 1.93262 1.94776 2.03070 2.06205 2.07085 Alpha virt. eigenvalues -- 2.08163 2.12158 2.14424 2.21668 2.22966 Alpha virt. eigenvalues -- 2.29752 2.32699 2.36652 2.46381 2.49474 Alpha virt. eigenvalues -- 2.54533 2.55718 2.56958 2.60574 2.61085 Alpha virt. eigenvalues -- 2.62295 2.63597 2.68368 2.70198 2.72264 Alpha virt. eigenvalues -- 2.73060 2.75177 2.76552 2.81191 2.81731 Alpha virt. eigenvalues -- 2.86533 2.88455 2.90117 2.95234 3.00884 Alpha virt. eigenvalues -- 3.07782 3.08395 3.08755 3.10981 3.12397 Alpha virt. eigenvalues -- 3.17171 3.20434 3.22666 3.25349 3.25620 Alpha virt. eigenvalues -- 3.28852 3.30637 3.32874 3.36155 3.40360 Alpha virt. eigenvalues -- 3.41350 3.42271 3.42618 3.44392 3.46654 Alpha virt. eigenvalues -- 3.50029 3.52810 3.54768 3.55532 3.56584 Alpha virt. eigenvalues -- 3.57827 3.59456 3.61206 3.64350 3.67120 Alpha virt. eigenvalues -- 3.69225 3.73670 3.75384 3.76195 3.81304 Alpha virt. eigenvalues -- 3.83473 3.86960 3.89057 3.90242 3.93108 Alpha virt. eigenvalues -- 3.98034 3.99330 4.02403 4.10027 4.18440 Alpha virt. eigenvalues -- 4.31550 4.41650 4.53621 4.58014 4.65733 Alpha virt. eigenvalues -- 4.76888 4.82533 4.84478 4.88064 5.00862 Alpha virt. eigenvalues -- 5.03251 5.05438 5.07472 5.08311 5.16177 Alpha virt. eigenvalues -- 5.23765 5.29749 5.42773 5.44846 5.96573 Alpha virt. eigenvalues -- 6.01905 6.32149 6.71537 6.76391 6.76937 Alpha virt. eigenvalues -- 6.82299 6.87276 6.94144 6.96351 7.02128 Alpha virt. eigenvalues -- 7.03778 7.07316 7.15159 7.22338 7.25169 Alpha virt. eigenvalues -- 7.26276 7.34688 23.61743 23.92588 23.97832 Alpha virt. eigenvalues -- 24.03953 24.07218 24.13475 24.19342 35.58063 Alpha virt. eigenvalues -- 49.94733 49.97705 50.04918 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 14.510886 -1.545104 1.350961 -4.228772 -1.360216 -3.767517 2 C -1.545104 6.704282 -0.184010 1.539863 -0.775860 0.044110 3 C 1.350961 -0.184010 6.254686 -1.113149 0.502159 -1.244602 4 C -4.228772 1.539863 -1.113149 12.401999 -1.731486 0.166388 5 C -1.360216 -0.775860 0.502159 -1.731486 12.039192 -3.878248 6 C -3.767517 0.044110 -1.244602 0.166388 -3.878248 16.318266 7 N -0.120423 0.008024 0.017194 0.129850 -0.109593 0.079284 8 O 0.228599 -0.006686 -0.013562 -0.035537 -0.053603 -0.162785 9 O -0.085992 0.094511 0.001043 -0.030015 0.170007 -0.183667 10 C 0.651437 0.008858 -0.039874 -0.706361 -0.114946 -0.544192 11 O -0.052966 -0.014575 0.036918 0.086032 0.195191 -0.373091 12 H 0.009642 -0.004993 0.048230 -0.006882 -0.115953 -0.008764 13 H 0.005754 0.022269 -0.010259 0.408612 -0.091576 -0.004094 14 H 0.021563 -0.065360 0.435363 -0.061826 0.024914 -0.016569 15 H -0.050606 0.415169 -0.069787 0.010960 0.012295 0.022609 16 H 0.513847 -0.050061 0.028157 -0.004302 0.026085 -0.165693 7 8 9 10 11 12 1 C -0.120423 0.228599 -0.085992 0.651437 -0.052966 0.009642 2 C 0.008024 -0.006686 0.094511 0.008858 -0.014575 -0.004993 3 C 0.017194 -0.013562 0.001043 -0.039874 0.036918 0.048230 4 C 0.129850 -0.035537 -0.030015 -0.706361 0.086032 -0.006882 5 C -0.109593 -0.053603 0.170007 -0.114946 0.195191 -0.115953 6 C 0.079284 -0.162785 -0.183667 -0.544192 -0.373091 -0.008764 7 N 6.596694 0.232319 0.269691 -0.139217 0.111375 0.002100 8 O 0.232319 8.045068 -0.046235 0.108174 -0.219888 -0.006162 9 O 0.269691 -0.046235 7.938568 0.033909 0.001082 0.000056 10 C -0.139217 0.108174 0.033909 5.756709 0.414418 0.402653 11 O 0.111375 -0.219888 0.001082 0.414418 8.154192 -0.052560 12 H 0.002100 -0.006162 0.000056 0.402653 -0.052560 0.624700 13 H -0.000326 -0.000104 0.000070 -0.002181 0.000834 0.007501 14 H 0.000315 -0.000019 -0.000001 0.002715 0.000002 0.000046 15 H -0.000560 0.000073 0.000110 0.000865 -0.000003 -0.000004 16 H -0.001782 -0.000288 0.006449 0.000863 0.000036 0.000025 13 14 15 16 1 C 0.005754 0.021563 -0.050606 0.513847 2 C 0.022269 -0.065360 0.415169 -0.050061 3 C -0.010259 0.435363 -0.069787 0.028157 4 C 0.408612 -0.061826 0.010960 -0.004302 5 C -0.091576 0.024914 0.012295 0.026085 6 C -0.004094 -0.016569 0.022609 -0.165693 7 N -0.000326 0.000315 -0.000560 -0.001782 8 O -0.000104 -0.000019 0.000073 -0.000288 9 O 0.000070 -0.000001 0.000110 0.006449 10 C -0.002181 0.002715 0.000865 0.000863 11 O 0.000834 0.000002 -0.000003 0.000036 12 H 0.007501 0.000046 -0.000004 0.000025 13 H 0.563719 -0.005328 -0.000351 0.000072 14 H -0.005328 0.567904 -0.005124 -0.000292 15 H -0.000351 -0.005124 0.565028 -0.004825 16 H 0.000072 -0.000292 -0.004825 0.512415 Mulliken charges: 1 1 C -0.081093 2 C -0.190438 3 C 0.000533 4 C -0.825372 5 C 1.261638 6 C -0.281433 7 N -0.074945 8 O -0.069364 9 O -0.169586 10 C 0.166170 11 O -0.287000 12 H 0.100364 13 H 0.105387 14 H 0.101698 15 H 0.104149 16 H 0.139292 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058199 2 C -0.086289 3 C 0.102231 4 C -0.719985 5 C 1.261638 6 C -0.281433 7 N -0.074945 8 O -0.069364 9 O -0.169586 10 C 0.266534 11 O -0.287000 Electronic spatial extent (au): = 1519.1273 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.6255 Y= 1.3042 Z= 0.4379 Tot= 6.7668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.6721 YY= -60.0159 ZZ= -63.6115 XY= 0.7099 XZ= 1.6824 YZ= 3.4281 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5723 YY= 3.0839 ZZ= -0.5117 XY= 0.7099 XZ= 1.6824 YZ= 3.4281 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.9117 YYY= 9.5907 ZZZ= -0.4842 XYY= -18.4267 XXY= -4.6271 XXZ= 0.7743 XZZ= 12.9490 YZZ= 0.2764 YYZ= -1.4935 XYZ= 2.6456 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1079.1502 YYYY= -728.4824 ZZZZ= -87.3747 XXXY= -4.3917 XXXZ= 9.9362 YYYX= 7.8079 YYYZ= 16.5812 ZZZX= -2.8778 ZZZY= -2.2172 XXYY= -327.7845 XXZZ= -213.5213 YYZZ= -142.5088 XXYZ= 3.8853 YYXZ= -2.5615 ZZXY= 0.5248 N-N= 5.823104411435D+02 E-N=-2.451587737762D+03 KE= 5.483713391905D+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 0.001778955 0.000237644 0.000764403 2 6 0.000949794 -0.000068788 0.000527189 3 6 0.000037217 0.001360919 0.002321109 4 6 -0.000846875 -0.003860928 -0.002987568 5 6 0.003899261 -0.006312330 0.005559270 6 6 -0.001791444 0.005774703 -0.003560526 7 7 0.009773854 0.009033632 -0.009077634 8 8 -0.039785519 0.003282727 -0.005387183 9 8 -0.007973423 -0.008306082 -0.000601358 10 6 -0.010454765 0.018533377 -0.019136264 11 8 0.043519117 -0.014833113 0.022227502 12 1 0.000569715 -0.003426781 0.006688623 13 1 -0.000045718 -0.000980472 0.002800157 14 1 -0.000157784 0.000442693 0.000075266 15 1 0.000180076 -0.000191821 0.000253914 16 1 0.000347538 -0.000685381 -0.000466900 ------------------------------------------------------------------- Cartesian Forces: Max 0.043519117 RMS 0.010878956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096155005 RMS 0.026102391 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 --- 0.00687 0.00689 0.00767 0.00776 0.01691 Eigenvalues --- 0.01744 0.02125 0.02190 0.02213 0.02217 Eigenvalues --- 0.02229 0.02236 0.02250 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.21999 0.22003 Eigenvalues --- 0.22486 0.24454 0.24916 0.24982 0.25000 Eigenvalues --- 0.25000 0.32386 0.33795 0.35040 0.35633 Eigenvalues --- 0.35665 0.35692 0.35905 0.42370 0.42832 Eigenvalues --- 0.46189 0.46762 0.47467 0.47757 0.92571 Eigenvalues --- 0.93875 1.01106 RFO step: Lambda=-1.31808765D-01 EMin= 6.87365732D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.533 Iteration 1 RMS(Cart)= 0.16526210 RMS(Int)= 0.01064797 Iteration 2 RMS(Cart)= 0.01722807 RMS(Int)= 0.00049630 Iteration 3 RMS(Cart)= 0.00022845 RMS(Int)= 0.00048339 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00048339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62349 -0.00549 0.00000 -0.00560 -0.00563 2.61786 R2 2.62163 0.00554 0.00000 0.00561 0.00565 2.62728 R3 2.04231 -0.00006 0.00000 -0.00006 -0.00006 2.04225 R4 2.63022 -0.01396 0.00000 -0.01393 -0.01399 2.61623 R5 2.04608 -0.00003 0.00000 -0.00003 -0.00003 2.04604 R6 2.62235 -0.00639 0.00000 -0.00636 -0.00639 2.61596 R7 2.04660 0.00007 0.00000 0.00008 0.00008 2.04668 R8 2.63893 0.00825 0.00000 0.00817 0.00820 2.64713 R9 2.04566 0.00133 0.00000 0.00145 0.00145 2.04711 R10 2.64615 0.05453 0.00000 0.05108 0.05114 2.69728 R11 2.83443 0.02583 0.00000 0.03022 0.03022 2.86465 R12 2.78910 0.01685 0.00000 0.01862 0.01862 2.80773 R13 2.31770 -0.02586 0.00000 -0.01304 -0.01304 2.30466 R14 2.31197 0.00995 0.00000 0.00496 0.00496 2.31692 R15 2.28199 -0.01851 0.00000 -0.00863 -0.00863 2.27336 R16 2.07678 0.00541 0.00000 0.00613 0.00613 2.08291 A1 2.08021 0.01960 0.00000 0.02898 0.02899 2.10920 A2 2.12175 -0.00920 0.00000 -0.01344 -0.01344 2.10831 A3 2.08110 -0.01040 0.00000 -0.01560 -0.01560 2.06551 A4 2.09377 -0.00045 0.00000 -0.00537 -0.00547 2.08830 A5 2.08802 0.00054 0.00000 0.00326 0.00331 2.09133 A6 2.10139 -0.00009 0.00000 0.00212 0.00216 2.10355 A7 2.09597 -0.00179 0.00000 -0.00739 -0.00749 2.08848 A8 2.09569 0.00073 0.00000 0.00337 0.00341 2.09910 A9 2.09150 0.00106 0.00000 0.00398 0.00401 2.09552 A10 2.11608 0.02039 0.00000 0.03031 0.03030 2.14638 A11 2.11455 -0.01273 0.00000 -0.01982 -0.01980 2.09475 A12 2.05251 -0.00766 0.00000 -0.01051 -0.01051 2.04201 A13 2.04807 -0.01862 0.00000 -0.02319 -0.02308 2.02499 A14 2.04693 -0.07796 0.00000 -0.11109 -0.11105 1.93588 A15 2.18562 0.09616 0.00000 0.13262 0.13227 2.31790 A16 2.13205 -0.01920 0.00000 -0.02360 -0.02357 2.10848 A17 2.03793 -0.07392 0.00000 -0.10476 -0.10483 1.93309 A18 2.11250 0.09327 0.00000 0.12888 0.12883 2.24133 A19 2.05083 0.03688 0.00000 0.05126 0.05045 2.10128 A20 2.05167 -0.02396 0.00000 -0.03370 -0.03451 2.01716 A21 2.18056 -0.01321 0.00000 -0.01869 -0.01950 2.16106 A22 2.12586 0.07520 0.00000 0.11383 0.11380 2.23966 A23 2.04333 -0.04309 0.00000 -0.06716 -0.06719 1.97614 A24 2.11314 -0.03227 0.00000 -0.04739 -0.04743 2.06571 D1 -0.01063 -0.00188 0.00000 -0.00652 -0.00614 -0.01676 D2 3.12623 -0.00109 0.00000 -0.00421 -0.00409 3.12214 D3 -3.13542 -0.00137 0.00000 -0.00292 -0.00265 -3.13807 D4 0.00144 -0.00058 0.00000 -0.00062 -0.00061 0.00083 D5 0.02168 0.00342 0.00000 0.01270 0.01233 0.03402 D6 -3.07980 -0.00307 0.00000 -0.00468 -0.00425 -3.08404 D7 -3.13631 0.00293 0.00000 0.00919 0.00894 -3.12737 D8 0.04539 -0.00356 0.00000 -0.00818 -0.00764 0.03775 D9 -0.00705 -0.00096 0.00000 -0.00397 -0.00399 -0.01104 D10 -3.14071 0.00055 0.00000 0.00266 0.00228 -3.13843 D11 3.13931 -0.00176 0.00000 -0.00630 -0.00605 3.13327 D12 0.00565 -0.00024 0.00000 0.00034 0.00022 0.00587 D13 0.01452 0.00205 0.00000 0.00850 0.00793 0.02245 D14 -3.11809 0.00207 0.00000 0.01042 0.00974 -3.10834 D15 -3.13499 0.00053 0.00000 0.00187 0.00167 -3.13331 D16 0.01559 0.00056 0.00000 0.00379 0.00349 0.01908 D17 -0.00397 -0.00032 0.00000 -0.00235 -0.00164 -0.00561 D18 -3.07270 0.00152 0.00000 0.01521 0.01330 -3.05940 D19 3.12894 -0.00038 0.00000 -0.00426 -0.00346 3.12549 D20 0.06021 0.00146 0.00000 0.01330 0.01149 0.07170 D21 -0.01430 -0.00220 0.00000 -0.00803 -0.00810 -0.02239 D22 3.08550 0.00066 0.00000 0.00462 0.00562 3.09111 D23 3.04801 -0.01278 0.00000 -0.03914 -0.04070 3.00732 D24 -0.13538 -0.00993 0.00000 -0.02649 -0.02698 -0.16236 D25 -2.69723 0.00205 0.00000 0.01013 0.00968 -2.68755 D26 0.40050 -0.00294 0.00000 -0.00985 -0.01029 0.39021 D27 0.52360 0.01020 0.00000 0.03762 0.03806 0.56166 D28 -2.66186 0.00522 0.00000 0.01764 0.01808 -2.64377 D29 2.60698 -0.02072 0.00000 -0.08002 -0.07982 2.52716 D30 -0.51842 -0.00184 0.00000 -0.00745 -0.00731 -0.52574 D31 -0.49498 -0.02443 0.00000 -0.09352 -0.09366 -0.58863 D32 2.66280 -0.00554 0.00000 -0.02095 -0.02115 2.64165 Item Value Threshold Converged? Maximum Force 0.096155 0.000450 NO RMS Force 0.026102 0.000300 NO Maximum Displacement 0.764086 0.001800 NO RMS Displacement 0.175593 0.001200 NO Predicted change in Energy=-5.883211D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032266 -0.000817 -0.033426 2 6 0 0.028612 -0.009189 1.351858 3 6 0 1.229937 -0.005246 2.039969 4 6 0 2.422266 -0.006253 1.336658 5 6 0 2.482112 0.015231 -0.062697 6 6 0 1.227424 0.031518 -0.742987 7 7 0 0.970352 0.114149 -2.204029 8 8 0 1.713748 0.757231 -2.925952 9 8 0 -0.066637 -0.414197 -2.589693 10 6 0 3.913914 -0.107972 -0.545128 11 8 0 4.389250 0.283784 -1.578479 12 1 0 4.584279 -0.571357 0.197026 13 1 0 3.365397 -0.034366 1.868841 14 1 0 1.238797 -0.014672 3.122950 15 1 0 -0.912116 -0.016226 1.887828 16 1 0 -0.894581 -0.000442 -0.589205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385314 0.000000 3 C 2.394453 1.384447 0.000000 4 C 2.754861 2.393704 1.384304 0.000000 5 C 2.450074 2.832177 2.447359 1.400799 0.000000 6 C 1.390297 2.413956 2.783200 2.398749 1.427341 7 N 2.367433 3.680546 4.253606 3.828710 2.623072 8 O 3.430557 4.661195 5.047357 4.388023 3.056006 9 O 2.591363 3.963448 4.825154 4.666614 3.614725 10 C 3.916697 4.324799 3.727870 2.403431 1.515908 11 O 4.631576 5.261927 4.812273 3.528622 2.450896 12 H 4.593414 4.733263 3.868919 2.508466 2.197873 13 H 3.837904 3.376691 2.142504 1.083284 2.124497 14 H 3.379145 2.145075 1.083058 2.142781 3.419806 15 H 2.140868 1.082720 2.147477 3.379644 3.914885 16 H 1.080710 2.149439 3.380259 3.835421 3.417530 6 7 8 9 10 6 C 0.000000 7 N 1.485786 0.000000 8 O 2.351277 1.219575 0.000000 9 O 2.298603 1.226063 2.157564 0.000000 10 C 2.697375 3.386126 3.355239 4.485399 0.000000 11 O 3.280065 3.479792 3.032845 4.622192 1.203009 12 H 3.537733 4.392659 4.445007 5.424161 1.102228 13 H 3.375931 4.727215 5.132699 5.639295 2.476597 14 H 3.866230 5.335294 6.116422 5.873505 4.540898 15 H 3.391327 4.505994 5.537678 4.573993 5.405392 16 H 2.127810 2.469567 3.582992 2.204231 4.809899 11 12 13 14 15 11 O 0.000000 12 H 1.980333 0.000000 13 H 3.610195 2.137521 0.000000 14 H 5.667262 4.479194 2.468928 0.000000 15 H 6.341118 5.777313 4.277593 2.480313 0.000000 16 H 5.383151 5.564352 4.918389 4.281542 2.477146 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 -0.886982 -1.486872 -0.044528 2 6 0 -2.239755 -1.196107 -0.112030 3 6 0 -2.658161 0.123533 -0.098597 4 6 0 -1.721305 1.138308 -0.004617 5 6 0 -0.342160 0.899860 0.053145 6 6 0 0.058668 -0.469559 0.016665 7 7 0 1.435199 -1.028590 0.002307 8 8 0 2.336423 -0.434838 -0.565688 9 8 0 1.560019 -2.140804 0.502937 10 6 0 0.421863 2.191419 0.267898 11 8 0 1.554682 2.448833 -0.044657 12 1 0 -0.190419 2.988549 0.720227 13 1 0 -2.043914 2.171582 0.037498 14 1 0 -3.713442 0.362194 -0.147958 15 1 0 -2.960944 -2.001032 -0.177332 16 1 0 -0.539678 -2.510181 -0.056941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4369480 1.1892421 0.6695750 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 569.8055560952 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-1704971/384967/Gau-63403.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998869 0.006069 0.006558 -0.046699 Ang= 5.45 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) = -550.217438739 A.U. after 16 cycles NFock= 16 Conv=0.39D-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 0.001385372 0.002110889 0.003532986 2 6 -0.000651370 0.000129777 0.002132487 3 6 -0.000888773 0.001612707 0.004276634 4 6 0.000447433 -0.002236298 -0.003955976 5 6 -0.005139318 -0.004893072 -0.002371800 6 6 0.004304226 0.001869694 0.006946368 7 7 0.004319530 0.004521143 -0.009038400 8 8 0.007343888 -0.001377296 0.008127201 9 8 -0.000076990 -0.005743381 -0.002904503 10 6 -0.003122433 0.010392967 -0.014679304 11 8 -0.006504950 -0.002479585 -0.000922300 12 1 -0.002324497 -0.002125692 0.005958508 13 1 -0.000500080 -0.001298457 0.001846333 14 1 0.000393244 0.000315948 0.000038594 15 1 -0.000129454 -0.000316988 -0.000169382 16 1 0.001144170 -0.000482354 0.001182557 ------------------------------------------------------------------- Cartesian Forces: Max 0.014679304 RMS 0.004362253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031368776 RMS 0.007429348 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= -1.22D-02 DEPred=-5.88D-02 R= 2.07D-01 Trust test= 2.07D-01 RLast= 3.33D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00705 0.00762 0.00778 0.00802 0.01698 Eigenvalues --- 0.01736 0.02139 0.02191 0.02216 0.02217 Eigenvalues --- 0.02230 0.02238 0.02251 0.15960 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.21996 0.22204 Eigenvalues --- 0.22576 0.24410 0.24842 0.24996 0.25000 Eigenvalues --- 0.32210 0.33780 0.34974 0.35633 0.35665 Eigenvalues --- 0.35692 0.35903 0.40482 0.42731 0.45831 Eigenvalues --- 0.46754 0.47468 0.47746 0.86479 0.93815 Eigenvalues --- 0.95062 1.01529 RFO step: Lambda=-1.29487377D-02 EMin= 7.05042936D-03 Quartic linear search produced a step of -0.43413. Iteration 1 RMS(Cart)= 0.06371026 RMS(Int)= 0.04872129 Iteration 2 RMS(Cart)= 0.04135271 RMS(Int)= 0.01767295 Iteration 3 RMS(Cart)= 0.01837567 RMS(Int)= 0.01012412 Iteration 4 RMS(Cart)= 0.00104466 RMS(Int)= 0.01008171 Iteration 5 RMS(Cart)= 0.00004750 RMS(Int)= 0.01008165 Iteration 6 RMS(Cart)= 0.00000275 RMS(Int)= 0.01008165 Iteration 7 RMS(Cart)= 0.00000016 RMS(Int)= 0.01008165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61786 0.00415 0.00244 0.00029 0.00261 2.62047 R2 2.62728 0.00182 -0.00245 0.00705 0.00459 2.63187 R3 2.04225 -0.00159 0.00003 -0.00251 -0.00248 2.03976 R4 2.61623 0.00226 0.00607 -0.00943 -0.00347 2.61276 R5 2.04604 0.00003 0.00002 0.00002 0.00003 2.04608 R6 2.61596 0.00267 0.00278 -0.00253 0.00025 2.61621 R7 2.04668 0.00004 -0.00004 0.00013 0.00010 2.04678 R8 2.64713 0.00013 -0.00356 0.00720 0.00376 2.65089 R9 2.04711 0.00051 -0.00063 0.00210 0.00147 2.04858 R10 2.69728 -0.02240 -0.02220 0.02042 -0.00167 2.69561 R11 2.86465 -0.00869 -0.01312 0.01179 -0.00133 2.86332 R12 2.80773 0.00160 -0.00809 0.01935 0.01126 2.81899 R13 2.30466 -0.00106 0.00566 -0.01467 -0.00901 2.29565 R14 2.31692 0.00345 -0.00215 0.00742 0.00527 2.32219 R15 2.27336 -0.00259 0.00375 -0.01082 -0.00707 2.26629 R16 2.08291 0.00349 -0.00266 0.01120 0.00853 2.09144 A1 2.10920 -0.00200 -0.01258 0.01783 0.00522 2.11442 A2 2.10831 0.00055 0.00584 -0.00963 -0.00382 2.10448 A3 2.06551 0.00144 0.00677 -0.00798 -0.00124 2.06427 A4 2.08830 -0.00082 0.00237 -0.00080 0.00147 2.08977 A5 2.09133 0.00019 -0.00144 0.00002 -0.00137 2.08996 A6 2.10355 0.00063 -0.00094 0.00078 -0.00011 2.10345 A7 2.08848 -0.00286 0.00325 -0.00796 -0.00471 2.08377 A8 2.09910 0.00183 -0.00148 0.00519 0.00367 2.10277 A9 2.09552 0.00103 -0.00174 0.00290 0.00112 2.09664 A10 2.14638 -0.00234 -0.01315 0.01649 0.00359 2.14997 A11 2.09475 -0.00074 0.00860 -0.01727 -0.00883 2.08592 A12 2.04201 0.00308 0.00456 0.00089 0.00529 2.04729 A13 2.02499 0.00604 0.01002 -0.00650 0.00294 2.02794 A14 1.93588 0.01632 0.04821 -0.04780 -0.00076 1.93512 A15 2.31790 -0.02233 -0.05742 0.06063 0.00208 2.31998 A16 2.10848 0.00198 0.01023 -0.01827 -0.00806 2.10041 A17 1.93309 0.02938 0.04551 -0.01773 0.02735 1.96044 A18 2.24133 -0.03137 -0.05593 0.03515 -0.02116 2.22017 A19 2.10128 -0.01636 -0.02190 0.01956 -0.04768 2.05360 A20 2.01716 0.00988 0.01498 0.00935 -0.02136 1.99580 A21 2.16106 0.00719 0.00847 0.01547 -0.02752 2.13354 A22 2.23966 -0.00377 -0.04940 0.07770 0.02405 2.26371 A23 1.97614 -0.00405 0.02917 -0.06023 -0.03532 1.94082 A24 2.06571 0.00797 0.02059 -0.00859 0.00772 2.07344 D1 -0.01676 -0.00015 0.00266 0.01105 0.01369 -0.00308 D2 3.12214 0.00012 0.00178 0.01119 0.01295 3.13509 D3 -3.13807 -0.00020 0.00115 -0.00214 -0.00087 -3.13894 D4 0.00083 0.00008 0.00026 -0.00200 -0.00161 -0.00078 D5 0.03402 -0.00021 -0.00535 -0.02934 -0.03457 -0.00055 D6 -3.08404 0.00084 0.00184 0.00529 0.00748 -3.07656 D7 -3.12737 -0.00017 -0.00388 -0.01650 -0.02037 3.13545 D8 0.03775 0.00088 0.00332 0.01813 0.02168 0.05944 D9 -0.01104 -0.00011 0.00173 0.00696 0.00869 -0.00235 D10 -3.13843 0.00030 -0.00099 -0.00455 -0.00542 3.13934 D11 3.13327 -0.00039 0.00263 0.00682 0.00943 -3.14048 D12 0.00587 0.00002 -0.00010 -0.00469 -0.00467 0.00120 D13 0.02245 0.00095 -0.00344 -0.00729 -0.01056 0.01189 D14 -3.10834 0.00072 -0.00423 -0.02042 -0.02429 -3.13263 D15 -3.13331 0.00055 -0.00073 0.00421 0.00352 -3.12980 D16 0.01908 0.00032 -0.00151 -0.00891 -0.01021 0.00887 D17 -0.00561 -0.00135 0.00071 -0.00980 -0.00939 -0.01500 D18 -3.05940 -0.00030 -0.00578 -0.07617 -0.08092 -3.14032 D19 3.12549 -0.00115 0.00150 0.00284 0.00397 3.12946 D20 0.07170 -0.00010 -0.00499 -0.06353 -0.06756 0.00414 D21 -0.02239 0.00091 0.00352 0.02808 0.03153 0.00914 D22 3.09111 0.00066 -0.00244 -0.01422 -0.01657 3.07454 D23 3.00732 0.00259 0.01767 0.10443 0.12265 3.12997 D24 -0.16236 0.00235 0.01171 0.06212 0.07455 -0.08781 D25 -2.68755 -0.00273 -0.00420 -0.14703 -0.15088 -2.83843 D26 0.39021 0.00056 0.00447 0.02141 0.02584 0.41604 D27 0.56166 -0.00399 -0.01652 -0.22207 -0.23855 0.32311 D28 -2.64377 -0.00071 -0.00785 -0.05363 -0.06183 -2.70561 D29 2.52716 0.00351 0.03465 0.42653 0.45025 2.97741 D30 -0.52574 -0.00548 0.00318 -0.10690 -0.09310 -0.61884 D31 -0.58863 0.00399 0.04066 0.46549 0.49552 -0.09311 D32 2.64165 -0.00500 0.00918 -0.06794 -0.04782 2.59383 Item Value Threshold Converged? Maximum Force 0.031369 0.000450 NO RMS Force 0.007429 0.000300 NO Maximum Displacement 0.663169 0.001800 NO RMS Displacement 0.110254 0.001200 NO Predicted change in Energy=-2.326764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011797 0.043200 -0.010563 2 6 0 0.022740 -0.010101 1.375063 3 6 0 1.228550 -0.053248 2.050172 4 6 0 2.411010 -0.045392 1.330177 5 6 0 2.456716 0.018715 -0.070401 6 6 0 1.197952 0.057883 -0.740295 7 7 0 0.960089 0.206530 -2.205434 8 8 0 1.924917 0.406297 -2.916037 9 8 0 -0.049394 -0.361968 -2.615109 10 6 0 3.888937 0.008880 -0.564858 11 8 0 4.332637 0.324253 -1.633463 12 1 0 4.565009 -0.458669 0.176227 13 1 0 3.357435 -0.087613 1.857139 14 1 0 1.251208 -0.092971 3.132317 15 1 0 -0.912913 -0.014379 1.919906 16 1 0 -0.921666 0.079760 -0.551309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386693 0.000000 3 C 2.395082 1.382611 0.000000 4 C 2.749846 2.388952 1.384437 0.000000 5 C 2.445773 2.830977 2.451611 1.402788 0.000000 6 C 1.392727 2.420844 2.792847 2.401880 1.426457 7 N 2.396538 3.707493 4.271971 3.830036 2.614103 8 O 3.497663 4.712239 5.035806 4.297748 2.920732 9 O 2.636582 4.006305 4.846988 4.660374 3.591802 10 C 3.916712 4.325636 3.730938 2.403824 1.515204 11 O 4.624117 5.266710 4.831876 3.551401 2.460812 12 H 4.584594 4.719177 3.848116 2.478328 2.175689 13 H 3.833891 3.370252 2.137895 1.084064 2.130261 14 H 3.381179 2.145680 1.083110 2.143621 3.423904 15 H 2.141288 1.082737 2.145774 3.375975 3.913670 16 H 1.079396 2.147297 3.377695 3.829148 3.412984 6 7 8 9 10 6 C 0.000000 7 N 1.491746 0.000000 8 O 2.320285 1.214807 0.000000 9 O 2.290649 1.228852 2.139788 0.000000 10 C 2.697143 3.362842 3.089233 4.455503 0.000000 11 O 3.270314 3.422732 2.729257 4.542766 1.199269 12 H 3.527593 4.371527 4.156963 5.393850 1.106744 13 H 3.381007 4.726340 5.007920 5.628744 2.481506 14 H 3.875915 5.354067 6.106204 5.898883 4.542806 15 H 3.396711 4.536008 5.622863 4.629562 5.406695 16 H 2.128139 2.508625 3.715050 2.283692 4.811144 11 12 13 14 15 11 O 0.000000 12 H 1.985432 0.000000 13 H 3.647596 2.102709 0.000000 14 H 5.690513 4.455725 2.462174 0.000000 15 H 6.344832 5.765886 4.271437 2.481841 0.000000 16 H 5.370152 5.560829 4.913181 4.280224 2.473023 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 -1.049192 -1.416751 -0.100564 2 6 0 -2.369531 -0.992933 -0.099641 3 6 0 -2.656292 0.357286 -0.020316 4 6 0 -1.617492 1.268928 0.060102 5 6 0 -0.265474 0.895035 0.051877 6 6 0 0.000344 -0.504248 -0.026398 7 7 0 1.333851 -1.164627 -0.131109 8 8 0 2.308835 -0.450399 -0.253759 9 8 0 1.394384 -2.271157 0.399931 10 6 0 0.631781 2.111714 0.154194 11 8 0 1.798852 2.226199 -0.096972 12 1 0 0.102438 2.960745 0.627294 13 1 0 -1.840214 2.327507 0.130812 14 1 0 -3.683150 0.701803 -0.020769 15 1 0 -3.167700 -1.721678 -0.164259 16 1 0 -0.809763 -2.467318 -0.164433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5045227 1.1817258 0.6707134 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 572.1744372323 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-1704971/384967/Gau-63403.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999092 -0.003502 -0.000665 0.042455 Ang= -4.88 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) = -550.206070365 A.U. after 17 cycles NFock= 17 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 0.003706084 0.000303030 0.000458187 2 6 -0.002779887 -0.001217267 0.000418514 3 6 0.000538350 0.000891502 0.003266217 4 6 0.000731208 -0.003452440 -0.003581448 5 6 -0.004316640 0.006271142 -0.002661247 6 6 -0.005245603 0.024231815 0.016288214 7 7 0.031586484 -0.071669935 -0.002948028 8 8 0.004979458 0.029856313 -0.002523231 9 8 -0.021715998 0.018853151 -0.001637810 10 6 -0.005058397 -0.012885145 -0.012920759 11 8 -0.001823441 0.005354644 0.000407003 12 1 -0.000192440 0.004510726 0.005757559 13 1 -0.000361369 -0.001085940 0.000475789 14 1 0.000307565 0.000319690 -0.000068820 15 1 -0.000235821 -0.000071724 -0.000215150 16 1 -0.000119552 -0.000209561 -0.000514990 ------------------------------------------------------------------- Cartesian Forces: Max 0.071669935 RMS 0.013954667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028620390 RMS 0.008105804 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= 1.14D-02 DEPred=-2.33D-03 R=-4.89D+00 Trust test=-4.89D+00 RLast= 7.66D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.00755 0.00867 0.01562 0.01709 Eigenvalues --- 0.02041 0.02189 0.02212 0.02217 0.02229 Eigenvalues --- 0.02236 0.02250 0.11446 0.15754 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.21623 0.22008 Eigenvalues --- 0.22471 0.24064 0.24491 0.24993 0.25460 Eigenvalues --- 0.27966 0.32440 0.33861 0.35383 0.35633 Eigenvalues --- 0.35666 0.35696 0.35911 0.42688 0.42979 Eigenvalues --- 0.46070 0.46775 0.47486 0.47760 0.93035 Eigenvalues --- 0.94035 1.01171 RFO step: Lambda=-1.44027079D-02 EMin= 4.51248511D-03 Quartic linear search produced a step of -0.78500. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.623 Iteration 1 RMS(Cart)= 0.06757538 RMS(Int)= 0.03765406 Iteration 2 RMS(Cart)= 0.04315484 RMS(Int)= 0.00578908 Iteration 3 RMS(Cart)= 0.00669290 RMS(Int)= 0.00046839 Iteration 4 RMS(Cart)= 0.00010168 RMS(Int)= 0.00045919 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00045919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62047 0.00169 -0.00205 0.00649 0.00451 2.62498 R2 2.63187 -0.00208 -0.00361 0.00278 -0.00082 2.63106 R3 2.03976 0.00035 0.00195 -0.00313 -0.00118 2.03859 R4 2.61276 0.00320 0.00272 0.00282 0.00560 2.61836 R5 2.04608 0.00010 -0.00002 0.00010 0.00007 2.04615 R6 2.61621 0.00263 -0.00020 0.00423 0.00403 2.62023 R7 2.04678 -0.00007 -0.00008 0.00007 -0.00001 2.04677 R8 2.65089 -0.00114 -0.00295 0.00103 -0.00199 2.64890 R9 2.04858 -0.00004 -0.00116 0.00134 0.00018 2.04877 R10 2.69561 -0.01656 0.00131 -0.03143 -0.03017 2.66544 R11 2.86332 -0.00446 0.00104 -0.01560 -0.01456 2.84876 R12 2.81899 0.00233 -0.00884 0.00838 -0.00046 2.81853 R13 2.29565 0.01034 0.00707 -0.00305 0.00402 2.29968 R14 2.32219 0.00966 -0.00414 0.00591 0.00177 2.32397 R15 2.26629 0.00037 0.00555 -0.00454 0.00101 2.26730 R16 2.09144 0.00183 -0.00670 0.00971 0.00301 2.09445 A1 2.11442 -0.00130 -0.00410 -0.00255 -0.00662 2.10780 A2 2.10448 0.00104 0.00300 -0.00017 0.00285 2.10734 A3 2.06427 0.00026 0.00097 0.00276 0.00375 2.06802 A4 2.08977 -0.00202 -0.00116 0.00095 -0.00016 2.08961 A5 2.08996 0.00070 0.00107 -0.00164 -0.00060 2.08936 A6 2.10345 0.00132 0.00008 0.00071 0.00076 2.10421 A7 2.08377 -0.00177 0.00370 -0.00592 -0.00226 2.08152 A8 2.10277 0.00120 -0.00288 0.00493 0.00206 2.10483 A9 2.09664 0.00057 -0.00088 0.00098 0.00012 2.09676 A10 2.14997 -0.00129 -0.00282 -0.00386 -0.00680 2.14317 A11 2.08592 0.00001 0.00693 -0.00721 -0.00019 2.08573 A12 2.04729 0.00128 -0.00415 0.01105 0.00699 2.05428 A13 2.02794 0.00226 -0.00231 0.01099 0.00892 2.03685 A14 1.93512 0.00916 0.00059 0.03680 0.03790 1.97302 A15 2.31998 -0.01144 -0.00163 -0.04749 -0.04850 2.27147 A16 2.10041 0.00411 0.00633 0.00014 0.00649 2.10690 A17 1.96044 0.01425 -0.02147 0.07793 0.05666 2.01711 A18 2.22017 -0.01827 0.01661 -0.07847 -0.06175 2.15842 A19 2.05360 0.00533 0.03743 -0.03269 0.00460 2.05820 A20 1.99580 0.01330 0.01677 0.03371 0.05034 2.04614 A21 2.13354 0.00646 0.02161 0.02340 0.04487 2.17841 A22 2.26371 -0.00183 -0.01888 0.00116 -0.01650 2.24721 A23 1.94082 -0.00172 0.02772 -0.03065 -0.00172 1.93911 A24 2.07344 0.00447 -0.00606 0.02821 0.02336 2.09680 D1 -0.00308 0.00002 -0.01075 0.00024 -0.01094 -0.01402 D2 3.13509 0.00015 -0.01016 0.00557 -0.00474 3.13035 D3 -3.13894 -0.00045 0.00068 -0.00883 -0.00863 3.13561 D4 -0.00078 -0.00033 0.00127 -0.00350 -0.00242 -0.00321 D5 -0.00055 -0.00033 0.02714 -0.01256 0.01497 0.01442 D6 -3.07656 -0.00099 -0.00587 -0.00344 -0.01043 -3.08699 D7 3.13545 0.00014 0.01599 -0.00370 0.01270 -3.13504 D8 0.05944 -0.00052 -0.01702 0.00542 -0.01269 0.04674 D9 -0.00235 -0.00021 -0.00682 0.00044 -0.00637 -0.00872 D10 3.13934 0.00014 0.00425 0.00245 0.00699 -3.13686 D11 -3.14048 -0.00034 -0.00741 -0.00492 -0.01263 3.13008 D12 0.00120 0.00002 0.00367 -0.00291 0.00073 0.00194 D13 0.01189 0.00071 0.00829 0.01166 0.02036 0.03226 D14 -3.13263 0.00073 0.01907 0.00257 0.02197 -3.11066 D15 -3.12980 0.00036 -0.00276 0.00966 0.00707 -3.12272 D16 0.00887 0.00037 0.00802 0.00057 0.00868 0.01754 D17 -0.01500 -0.00101 0.00737 -0.02313 -0.01623 -0.03124 D18 -3.14032 0.00021 0.06353 -0.03847 0.02598 -3.11434 D19 3.12946 -0.00102 -0.00312 -0.01420 -0.01780 3.11166 D20 0.00414 0.00019 0.05303 -0.02953 0.02442 0.02856 D21 0.00914 0.00080 -0.02475 0.02312 -0.00151 0.00763 D22 3.07454 0.00308 0.01301 0.01952 0.03112 3.10567 D23 3.12997 -0.00046 -0.09628 0.04390 -0.05117 3.07879 D24 -0.08781 0.00182 -0.05852 0.04029 -0.01854 -0.10636 D25 -2.83843 0.00347 0.11844 -0.04619 0.07256 -2.76587 D26 0.41604 -0.00670 -0.02028 -0.03382 -0.05380 0.36224 D27 0.32311 0.00472 0.18726 -0.06597 0.12099 0.44410 D28 -2.70561 -0.00544 0.04854 -0.05360 -0.00538 -2.71098 D29 2.97741 -0.02674 -0.35345 -0.05019 -0.40381 2.57361 D30 -0.61884 0.02808 0.07308 0.00836 0.08126 -0.53757 D31 -0.09311 -0.02862 -0.38899 -0.04455 -0.43337 -0.52648 D32 2.59383 0.02620 0.03754 0.01399 0.05171 2.64553 Item Value Threshold Converged? Maximum Force 0.028620 0.000450 NO RMS Force 0.008106 0.000300 NO Maximum Displacement 0.542810 0.001800 NO RMS Displacement 0.092616 0.001200 NO Predicted change in Energy=-7.598971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008563 0.012830 0.000626 2 6 0 0.018405 0.003654 1.389640 3 6 0 1.226402 -0.014986 2.068029 4 6 0 2.409453 -0.034741 1.345138 5 6 0 2.443903 0.001199 -0.055715 6 6 0 1.199804 0.020283 -0.720052 7 7 0 1.055067 0.103203 -2.202194 8 8 0 1.916616 0.693540 -2.826828 9 8 0 0.051417 -0.405012 -2.698975 10 6 0 3.842675 -0.067848 -0.613589 11 8 0 4.239882 0.281546 -1.690474 12 1 0 4.546777 -0.497531 0.126696 13 1 0 3.356192 -0.078540 1.871609 14 1 0 1.250513 -0.026744 3.150801 15 1 0 -0.918154 0.008523 1.932996 16 1 0 -0.922492 0.021797 -0.544175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389079 0.000000 3 C 2.399596 1.385575 0.000000 4 C 2.752135 2.391770 1.386568 0.000000 5 C 2.436019 2.823490 2.448031 1.401737 0.000000 6 C 1.392295 2.418011 2.788430 2.394010 1.410493 7 N 2.440441 3.739766 4.275293 3.799599 2.558641 8 O 3.478294 4.675227 4.993799 4.263634 2.904554 9 O 2.732082 4.109120 4.925143 4.695986 3.588289 10 C 3.883836 4.317763 3.746832 2.427310 1.507500 11 O 4.564656 5.233087 4.826524 3.558855 2.444703 12 H 4.568561 4.727829 3.876404 2.503383 2.168890 13 H 3.836085 3.373407 2.139772 1.084161 2.133825 14 H 3.386386 2.149582 1.083104 2.145606 3.421506 15 H 2.143100 1.082775 2.148932 3.379411 3.906207 16 H 1.078773 2.150640 3.382707 3.830738 3.401710 6 7 8 9 10 6 C 0.000000 7 N 1.491500 0.000000 8 O 2.324995 1.216936 0.000000 9 O 2.327189 1.229791 2.168440 0.000000 10 C 2.646482 3.213049 3.031145 4.340064 0.000000 11 O 3.201883 3.230590 2.618894 4.362531 1.199804 12 H 3.491037 4.239888 4.130339 5.310484 1.108336 13 H 3.372904 4.682316 4.974313 5.649634 2.532388 14 H 3.871470 5.358138 6.057602 5.983377 4.570736 15 H 3.394782 4.582833 5.582212 4.750393 5.399669 16 H 2.129571 2.581936 3.704360 2.402879 4.766515 11 12 13 14 15 11 O 0.000000 12 H 2.000813 0.000000 13 H 3.687683 2.153547 0.000000 14 H 5.698185 4.498023 2.464326 0.000000 15 H 6.309470 5.777913 4.275674 2.487450 0.000000 16 H 5.294485 5.534678 4.914592 4.286858 2.477210 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 -1.048759 -1.431993 -0.067992 2 6 0 -2.374761 -1.021361 -0.119390 3 6 0 -2.677971 0.329746 -0.070486 4 6 0 -1.648364 1.251863 0.039873 5 6 0 -0.296823 0.881117 0.067292 6 6 0 -0.017384 -0.500449 0.015530 7 7 0 1.363135 -1.064473 -0.009273 8 8 0 2.240966 -0.400176 -0.527978 9 8 0 1.521572 -2.186019 0.469704 10 6 0 0.634089 2.055587 0.230318 11 8 0 1.797586 2.136497 -0.051209 12 1 0 0.103921 2.928147 0.661561 13 1 0 -1.882672 2.308237 0.107555 14 1 0 -3.707167 0.665409 -0.105140 15 1 0 -3.162799 -1.760090 -0.194739 16 1 0 -0.794388 -2.479879 -0.099332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5722952 1.1549411 0.6829655 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 573.7560929910 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= 1.42D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/384967/Gau-63403.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999348 -0.004280 -0.004114 0.035604 Ang= -4.14 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999972 0.000515 -0.002726 -0.006965 Ang= 0.86 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) = -550.222640909 A.U. after 14 cycles NFock= 14 Conv=0.83D-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 0.002300202 -0.000487192 -0.003879281 2 6 -0.000895681 0.000221777 -0.000981954 3 6 0.000863214 0.000387080 0.000556660 4 6 0.001519868 -0.001476806 -0.001992839 5 6 -0.001397603 -0.001508714 0.000185863 6 6 -0.001343047 0.004218395 0.002993391 7 7 0.000484096 -0.000215004 -0.001564321 8 8 -0.002234801 0.001461126 0.001991287 9 8 0.001364343 -0.001364545 0.004779753 10 6 -0.002046789 0.000831977 -0.003872837 11 8 0.001960815 -0.001987955 0.001347958 12 1 0.000554127 0.000875324 0.001928058 13 1 0.000021559 -0.000577853 0.000279927 14 1 0.000114180 0.000146327 -0.000220226 15 1 -0.000146189 0.000067883 -0.000347308 16 1 -0.001118293 -0.000591822 -0.001204131 ------------------------------------------------------------------- Cartesian Forces: Max 0.004779753 RMS 0.001727549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006759441 RMS 0.002001264 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 2 4 DE= -5.20D-03 DEPred=-7.60D-03 R= 6.85D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 2.5227D-01 8.0807D-01 Trust test= 6.85D-01 RLast= 2.69D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00428 0.00737 0.00771 0.01547 0.01706 Eigenvalues --- 0.02041 0.02189 0.02216 0.02218 0.02230 Eigenvalues --- 0.02236 0.02250 0.08786 0.15327 0.15999 Eigenvalues --- 0.16000 0.16000 0.16036 0.20517 0.22005 Eigenvalues --- 0.22580 0.24450 0.24648 0.24783 0.25436 Eigenvalues --- 0.32138 0.33537 0.34333 0.35632 0.35665 Eigenvalues --- 0.35687 0.35852 0.39242 0.42701 0.43552 Eigenvalues --- 0.46684 0.47378 0.47446 0.51064 0.90174 Eigenvalues --- 0.94172 1.00007 RFO step: Lambda=-2.85855900D-03 EMin= 4.27683801D-03 Quartic linear search produced a step of -0.09965. Iteration 1 RMS(Cart)= 0.07745190 RMS(Int)= 0.00600285 Iteration 2 RMS(Cart)= 0.00653985 RMS(Int)= 0.00012213 Iteration 3 RMS(Cart)= 0.00004818 RMS(Int)= 0.00011585 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62498 -0.00095 -0.00071 -0.00055 -0.00129 2.62369 R2 2.63106 -0.00467 -0.00038 -0.01043 -0.01078 2.62027 R3 2.03859 0.00157 0.00036 0.00392 0.00428 2.04287 R4 2.61836 0.00164 -0.00021 0.00654 0.00626 2.62462 R5 2.04615 -0.00005 -0.00001 -0.00011 -0.00012 2.04602 R6 2.62023 0.00058 -0.00043 0.00289 0.00243 2.62267 R7 2.04677 -0.00022 -0.00001 -0.00058 -0.00059 2.04619 R8 2.64890 -0.00173 -0.00018 -0.00508 -0.00523 2.64367 R9 2.04877 0.00018 -0.00017 0.00019 0.00002 2.04879 R10 2.66544 -0.00105 0.00317 -0.01394 -0.01070 2.65474 R11 2.84876 0.00067 0.00158 -0.00474 -0.00316 2.84560 R12 2.81853 -0.00514 -0.00108 -0.01718 -0.01825 2.80027 R13 2.29968 -0.00190 0.00050 0.00095 0.00144 2.30112 R14 2.32397 -0.00248 -0.00070 -0.00354 -0.00424 2.31973 R15 2.26730 -0.00114 0.00060 0.00086 0.00146 2.26876 R16 2.09445 0.00130 -0.00115 0.00247 0.00131 2.09577 A1 2.10780 -0.00109 0.00014 -0.01109 -0.01098 2.09682 A2 2.10734 0.00102 0.00010 0.00795 0.00806 2.11539 A3 2.06802 0.00006 -0.00025 0.00310 0.00286 2.07088 A4 2.08961 -0.00053 -0.00013 -0.00059 -0.00084 2.08877 A5 2.08936 -0.00011 0.00020 -0.00202 -0.00177 2.08759 A6 2.10421 0.00065 -0.00007 0.00258 0.00256 2.10677 A7 2.08152 0.00014 0.00069 0.00315 0.00369 2.08521 A8 2.10483 0.00005 -0.00057 -0.00088 -0.00145 2.10339 A9 2.09676 -0.00019 -0.00012 -0.00248 -0.00259 2.09416 A10 2.14317 -0.00063 0.00032 -0.00773 -0.00743 2.13574 A11 2.08573 0.00007 0.00090 0.00293 0.00383 2.08956 A12 2.05428 0.00056 -0.00122 0.00481 0.00359 2.05787 A13 2.03685 -0.00121 -0.00118 -0.00062 -0.00189 2.03497 A14 1.97302 -0.00241 -0.00370 0.01386 0.00995 1.98296 A15 2.27147 0.00358 0.00463 -0.01497 -0.01051 2.26096 A16 2.10690 0.00330 0.00016 0.01602 0.01594 2.12284 A17 2.01711 -0.00676 -0.00837 -0.00046 -0.00917 2.00794 A18 2.15842 0.00350 0.00826 -0.01394 -0.00602 2.15240 A19 2.05820 0.00194 0.00429 -0.00481 -0.00050 2.05770 A20 2.04614 -0.00599 -0.00289 -0.01474 -0.01760 2.02853 A21 2.17841 0.00401 -0.00173 0.01934 0.01763 2.19604 A22 2.24721 0.00464 -0.00075 -0.00272 -0.00352 2.24368 A23 1.93911 -0.00312 0.00369 -0.00269 0.00095 1.94006 A24 2.09680 -0.00153 -0.00310 0.00519 0.00204 2.09884 D1 -0.01402 -0.00054 -0.00027 -0.02174 -0.02195 -0.03597 D2 3.13035 -0.00035 -0.00082 -0.01257 -0.01334 3.11701 D3 3.13561 -0.00037 0.00095 -0.01625 -0.01524 3.12037 D4 -0.00321 -0.00018 0.00040 -0.00708 -0.00663 -0.00983 D5 0.01442 0.00099 0.00195 0.03626 0.03838 0.05280 D6 -3.08699 -0.00016 0.00029 -0.00670 -0.00651 -3.09350 D7 -3.13504 0.00084 0.00076 0.03091 0.03187 -3.10317 D8 0.04674 -0.00032 -0.00090 -0.01205 -0.01302 0.03372 D9 -0.00872 -0.00022 -0.00023 -0.00880 -0.00897 -0.01769 D10 -3.13686 0.00020 -0.00016 0.00918 0.00909 -3.12777 D11 3.13008 -0.00042 0.00032 -0.01805 -0.01769 3.11239 D12 0.00194 0.00001 0.00039 -0.00007 0.00037 0.00231 D13 0.03226 0.00058 -0.00098 0.02599 0.02506 0.05732 D14 -3.11066 0.00073 0.00023 0.03053 0.03079 -3.07987 D15 -3.12272 0.00016 -0.00106 0.00810 0.00711 -3.11562 D16 0.01754 0.00031 0.00015 0.01264 0.01284 0.03038 D17 -0.03124 -0.00015 0.00255 -0.01183 -0.00942 -0.04065 D18 -3.11434 0.00045 0.00547 0.01623 0.02192 -3.09242 D19 3.11166 -0.00029 0.00138 -0.01629 -0.01505 3.09661 D20 0.02856 0.00031 0.00430 0.01177 0.01628 0.04484 D21 0.00763 -0.00062 -0.00299 -0.01912 -0.02228 -0.01465 D22 3.10567 0.00039 -0.00145 0.02784 0.02638 3.13204 D23 3.07879 -0.00163 -0.00712 -0.05161 -0.05864 3.02015 D24 -0.10636 -0.00062 -0.00558 -0.00465 -0.00998 -0.11634 D25 -2.76587 -0.00132 0.00780 -0.14709 -0.13927 -2.90514 D26 0.36224 -0.00202 0.00279 -0.16633 -0.16352 0.19872 D27 0.44410 -0.00037 0.01172 -0.11513 -0.10343 0.34066 D28 -2.71098 -0.00107 0.00670 -0.13437 -0.12769 -2.83867 D29 2.57361 -0.00210 -0.00463 -0.16234 -0.16718 2.40642 D30 -0.53757 -0.00079 0.00118 -0.15538 -0.15441 -0.69199 D31 -0.52648 -0.00328 -0.00619 -0.20750 -0.21349 -0.73996 D32 2.64553 -0.00196 -0.00039 -0.20055 -0.20072 2.44481 Item Value Threshold Converged? Maximum Force 0.006759 0.000450 NO RMS Force 0.002001 0.000300 NO Maximum Displacement 0.353643 0.001800 NO RMS Displacement 0.078658 0.001200 NO Predicted change in Energy=-1.783576D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009950 0.026445 -0.007447 2 6 0 0.015547 0.015193 1.380893 3 6 0 1.224870 -0.008846 2.063516 4 6 0 2.412935 -0.042677 1.346928 5 6 0 2.446599 0.013931 -0.050491 6 6 0 1.206016 0.056862 -0.708255 7 7 0 1.068009 0.130640 -2.181810 8 8 0 1.812366 0.880680 -2.786925 9 8 0 0.170695 -0.544910 -2.677123 10 6 0 3.833159 -0.104438 -0.625782 11 8 0 4.201219 0.127004 -1.744869 12 1 0 4.562353 -0.418439 0.148576 13 1 0 3.356930 -0.119575 1.874559 14 1 0 1.244907 -0.030752 3.145904 15 1 0 -0.923597 0.014545 1.919657 16 1 0 -0.916936 0.025514 -0.563798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388397 0.000000 3 C 2.401284 1.388890 0.000000 4 C 2.759248 2.398327 1.387855 0.000000 5 C 2.437062 2.821148 2.441755 1.398971 0.000000 6 C 1.386589 2.404889 2.772614 2.385444 1.404829 7 N 2.420372 3.716700 4.250512 3.780325 2.540994 8 O 3.421099 4.620426 4.966204 4.278085 2.939656 9 O 2.734859 4.099425 4.885930 4.633883 3.520119 10 C 3.875099 4.314535 3.747617 2.431550 1.505828 11 O 4.538224 5.225202 4.835380 3.575746 2.441801 12 H 4.576750 4.730760 3.869567 2.489426 2.168637 13 H 3.842596 3.380341 2.143279 1.084174 2.133622 14 H 3.387036 2.151441 1.082795 2.144935 3.415113 15 H 2.141350 1.082709 2.153406 3.385815 3.903807 16 H 1.081039 2.156723 3.389881 3.839736 3.402498 6 7 8 9 10 6 C 0.000000 7 N 1.481841 0.000000 8 O 2.316723 1.217700 0.000000 9 O 2.304444 1.227548 2.177028 0.000000 10 C 2.633382 3.181593 3.118428 4.220859 0.000000 11 O 3.170289 3.163532 2.713028 4.191144 1.200578 12 H 3.496437 4.235873 4.226973 5.223718 1.109032 13 H 3.365782 4.664321 5.011548 5.572325 2.545335 14 H 3.855350 5.333092 6.029193 5.943562 4.574942 15 H 3.382745 4.560921 5.512495 4.758240 5.396308 16 H 2.128092 2.563011 3.622526 2.444273 4.752277 11 12 13 14 15 11 O 0.000000 12 H 2.003262 0.000000 13 H 3.724766 2.126354 0.000000 14 H 5.717020 4.487730 2.466749 0.000000 15 H 6.301201 5.780991 4.282865 2.491615 0.000000 16 H 5.253641 5.543211 4.922658 4.294021 2.483488 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 -1.038147 -1.432961 -0.058005 2 6 0 -2.365118 -1.027663 -0.108305 3 6 0 -2.672294 0.326425 -0.075085 4 6 0 -1.647690 1.256698 0.029417 5 6 0 -0.298411 0.887211 0.036117 6 6 0 -0.023002 -0.489290 -0.018094 7 7 0 1.350734 -1.044756 -0.030769 8 8 0 2.182138 -0.492623 -0.728415 9 8 0 1.531905 -2.059113 0.636414 10 6 0 0.643603 2.046677 0.225240 11 8 0 1.831694 2.080798 0.055940 12 1 0 0.095828 2.962162 0.528195 13 1 0 -1.885497 2.311112 0.113626 14 1 0 -3.703021 0.657168 -0.100672 15 1 0 -3.149990 -1.771515 -0.162331 16 1 0 -0.772005 -2.480717 -0.062668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5961853 1.1460729 0.6969604 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 574.9259399344 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384967/Gau-63403.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006093 -0.001430 0.001496 Ang= 0.74 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) = -550.225337194 A.U. after 15 cycles NFock= 15 Conv=0.25D-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 0.000099043 0.001679572 -0.001290054 2 6 0.000688597 0.000163178 0.000838767 3 6 -0.000298152 -0.000817183 0.000233642 4 6 -0.000424393 0.000067600 0.000078490 5 6 0.001591231 -0.004029756 0.000676345 6 6 0.000467113 0.000147214 -0.000304109 7 7 0.001952252 0.001568507 -0.000181134 8 8 -0.002560794 0.000159717 0.001056748 9 8 0.001443189 -0.000821776 -0.000853402 10 6 -0.002130237 0.005953793 -0.001336175 11 8 -0.000749122 -0.003867399 -0.000540012 12 1 0.000161598 -0.000247430 0.000780731 13 1 -0.000154705 0.000074004 0.000440754 14 1 -0.000138119 0.000157053 -0.000011254 15 1 0.000115091 0.000106128 0.000205727 16 1 -0.000062590 -0.000293223 0.000204935 ------------------------------------------------------------------- Cartesian Forces: Max 0.005953793 RMS 0.001461281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003518649 RMS 0.001091500 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 2 4 5 DE= -2.70D-03 DEPred=-1.78D-03 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 4.2426D-01 1.4221D+00 Trust test= 1.51D+00 RLast= 4.74D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00037 0.00458 0.01114 0.01576 0.01888 Eigenvalues --- 0.02140 0.02195 0.02217 0.02230 0.02233 Eigenvalues --- 0.02247 0.03076 0.08863 0.15481 0.15993 Eigenvalues --- 0.15999 0.16001 0.16094 0.20544 0.22005 Eigenvalues --- 0.22549 0.24349 0.24639 0.25399 0.27187 Eigenvalues --- 0.32085 0.33517 0.34425 0.35632 0.35665 Eigenvalues --- 0.35686 0.35874 0.42415 0.43837 0.44811 Eigenvalues --- 0.46825 0.47449 0.47657 0.76805 0.90365 Eigenvalues --- 0.95115 1.00415 RFO step: Lambda=-2.91238974D-03 EMin= 3.74831682D-04 Quartic linear search produced a step of 0.83566. Iteration 1 RMS(Cart)= 0.10661007 RMS(Int)= 0.05733048 Iteration 2 RMS(Cart)= 0.07242747 RMS(Int)= 0.00834925 Iteration 3 RMS(Cart)= 0.00880457 RMS(Int)= 0.00165310 Iteration 4 RMS(Cart)= 0.00012983 RMS(Int)= 0.00164836 Iteration 5 RMS(Cart)= 0.00000048 RMS(Int)= 0.00164836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62369 0.00120 -0.00108 0.00102 -0.00019 2.62350 R2 2.62027 -0.00028 -0.00901 -0.01472 -0.02370 2.59657 R3 2.04287 -0.00005 0.00358 0.00533 0.00891 2.05178 R4 2.62462 -0.00034 0.00523 0.00725 0.01231 2.63693 R5 2.04602 0.00000 -0.00010 -0.00016 -0.00026 2.04576 R6 2.62267 -0.00003 0.00203 0.00361 0.00559 2.62826 R7 2.04619 -0.00002 -0.00049 -0.00086 -0.00135 2.04484 R8 2.64367 0.00062 -0.00437 -0.00514 -0.00937 2.63430 R9 2.04879 0.00007 0.00002 0.00073 0.00075 2.04954 R10 2.65474 -0.00130 -0.00894 -0.01814 -0.02690 2.62784 R11 2.84560 -0.00223 -0.00264 -0.00985 -0.01249 2.83311 R12 2.80027 -0.00006 -0.01525 -0.02198 -0.03723 2.76304 R13 2.30112 -0.00199 0.00121 -0.00252 -0.00131 2.29981 R14 2.31973 -0.00026 -0.00354 -0.00419 -0.00774 2.31199 R15 2.26876 -0.00047 0.00122 -0.00076 0.00046 2.26923 R16 2.09577 0.00072 0.00110 0.00684 0.00794 2.10371 A1 2.09682 -0.00051 -0.00918 -0.01452 -0.02399 2.07283 A2 2.11539 0.00003 0.00673 0.00953 0.01636 2.13175 A3 2.07088 0.00047 0.00239 0.00491 0.00741 2.07829 A4 2.08877 0.00038 -0.00071 0.00028 -0.00092 2.08785 A5 2.08759 0.00005 -0.00148 -0.00223 -0.00351 2.08408 A6 2.10677 -0.00043 0.00214 0.00192 0.00427 2.11104 A7 2.08521 -0.00021 0.00308 0.00266 0.00524 2.09045 A8 2.10339 -0.00004 -0.00121 -0.00096 -0.00213 2.10126 A9 2.09416 0.00025 -0.00217 -0.00200 -0.00411 2.09006 A10 2.13574 -0.00041 -0.00621 -0.00951 -0.01585 2.11989 A11 2.08956 -0.00026 0.00320 -0.00006 0.00314 2.09270 A12 2.05787 0.00068 0.00300 0.00953 0.01252 2.07039 A13 2.03497 0.00067 -0.00158 -0.00045 -0.00246 2.03251 A14 1.98296 0.00277 0.00831 0.01892 0.02648 2.00944 A15 2.26096 -0.00344 -0.00879 -0.02068 -0.03002 2.23095 A16 2.12284 0.00009 0.01332 0.01984 0.03243 2.15527 A17 2.00794 0.00161 -0.00766 -0.00270 -0.01102 1.99691 A18 2.15240 -0.00170 -0.00503 -0.01721 -0.02290 2.12949 A19 2.05770 -0.00046 -0.00042 -0.00600 -0.00767 2.05003 A20 2.02853 0.00124 -0.01471 -0.01985 -0.03581 1.99272 A21 2.19604 -0.00079 0.01474 0.02277 0.03624 2.23228 A22 2.24368 0.00055 -0.00295 0.01274 0.00214 2.24582 A23 1.94006 -0.00066 0.00080 -0.01316 -0.02007 1.92000 A24 2.09884 0.00022 0.00171 0.00851 0.00239 2.10123 D1 -0.03597 0.00005 -0.01834 -0.01724 -0.03515 -0.07112 D2 3.11701 -0.00009 -0.01114 -0.01371 -0.02453 3.09248 D3 3.12037 0.00015 -0.01274 -0.01036 -0.02276 3.09762 D4 -0.00983 0.00001 -0.00554 -0.00684 -0.01214 -0.02197 D5 0.05280 0.00013 0.03207 0.03605 0.06876 0.12156 D6 -3.09350 0.00075 -0.00544 0.02132 0.01549 -3.07801 D7 -3.10317 0.00003 0.02663 0.02940 0.05684 -3.04632 D8 0.03372 0.00065 -0.01088 0.01467 0.00357 0.03729 D9 -0.01769 -0.00001 -0.00749 -0.00802 -0.01519 -0.03288 D10 -3.12777 -0.00015 0.00760 0.00291 0.01065 -3.11712 D11 3.11239 0.00013 -0.01478 -0.01161 -0.02603 3.08636 D12 0.00231 -0.00001 0.00031 -0.00068 -0.00019 0.00212 D13 0.05732 -0.00022 0.02094 0.01631 0.03726 0.09458 D14 -3.07987 0.00006 0.02573 0.02888 0.05447 -3.02539 D15 -3.11562 -0.00009 0.00594 0.00545 0.01162 -3.10399 D16 0.03038 0.00020 0.01073 0.01802 0.02884 0.05922 D17 -0.04065 0.00037 -0.00787 0.00091 -0.00766 -0.04831 D18 -3.09242 0.00062 0.01832 0.02514 0.04398 -3.04844 D19 3.09661 0.00008 -0.01258 -0.01146 -0.02468 3.07193 D20 0.04484 0.00033 0.01361 0.01277 0.02696 0.07180 D21 -0.01465 -0.00034 -0.01862 -0.02734 -0.04671 -0.06137 D22 3.13204 -0.00103 0.02204 -0.01142 0.01045 -3.14069 D23 3.02015 -0.00021 -0.04900 -0.05346 -0.10224 2.91792 D24 -0.11634 -0.00089 -0.00834 -0.03753 -0.04507 -0.16141 D25 -2.90514 -0.00348 -0.11638 -0.34196 -0.45768 2.92037 D26 0.19872 0.00005 -0.13665 -0.08805 -0.22533 -0.02662 D27 0.34066 -0.00352 -0.08644 -0.31559 -0.40139 -0.06073 D28 -2.83867 0.00001 -0.10670 -0.06168 -0.16904 -3.00771 D29 2.40642 -0.00226 -0.13971 -0.23827 -0.37857 2.02785 D30 -0.69199 -0.00203 -0.12904 -0.16595 -0.29576 -0.98774 D31 -0.73996 -0.00162 -0.17840 -0.25316 -0.43081 -1.17077 D32 2.44481 -0.00139 -0.16774 -0.18085 -0.34799 2.09682 Item Value Threshold Converged? Maximum Force 0.003519 0.000450 NO RMS Force 0.001091 0.000300 NO Maximum Displacement 0.830344 0.001800 NO RMS Displacement 0.174678 0.001200 NO Predicted change in Energy=-5.547805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019804 0.033623 -0.027764 2 6 0 0.013737 0.020823 1.360460 3 6 0 1.223684 0.007039 2.055430 4 6 0 2.423296 -0.033448 1.352825 5 6 0 2.454938 0.051374 -0.038246 6 6 0 1.224631 0.117947 -0.682962 7 7 0 1.116121 0.208663 -2.138244 8 8 0 1.515925 1.228625 -2.668281 9 8 0 0.498699 -0.713603 -2.653082 10 6 0 3.808269 -0.132015 -0.656731 11 8 0 4.087835 -0.312395 -1.810542 12 1 0 4.573219 -0.281483 0.138127 13 1 0 3.359285 -0.153217 1.887499 14 1 0 1.233466 -0.025859 3.136967 15 1 0 -0.931524 0.000947 1.887759 16 1 0 -0.896364 0.004156 -0.609683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388296 0.000000 3 C 2.406186 1.395401 0.000000 4 C 2.772597 2.410182 1.390813 0.000000 5 C 2.435221 2.813676 2.429286 1.394013 0.000000 6 C 1.374046 2.377240 2.740637 2.367307 1.390592 7 N 2.384676 3.673073 4.199896 3.735624 2.495429 8 O 3.261708 4.466106 4.887855 4.311083 3.030635 9 O 2.771278 4.108903 4.818196 4.495995 3.354017 10 C 3.843891 4.300103 3.749030 2.442576 1.499219 11 O 4.454986 5.173447 4.821943 3.585441 2.437153 12 H 4.567318 4.730154 3.870230 2.481770 2.151514 13 H 3.854253 3.391275 2.148179 1.084572 2.137333 14 H 3.389990 2.155434 1.082081 2.144508 3.402930 15 H 2.139000 1.082570 2.161730 3.397375 3.896173 16 H 1.085754 2.170259 3.405501 3.856551 3.399999 6 7 8 9 10 6 C 0.000000 7 N 1.462139 0.000000 8 O 2.293458 1.217007 0.000000 9 O 2.258279 1.223454 2.192539 0.000000 10 C 2.595833 3.091699 3.339538 3.908569 0.000000 11 O 3.107180 3.034794 3.118522 3.708468 1.200822 12 H 3.470846 4.168169 4.416265 4.957750 1.113233 13 H 3.352244 4.622699 5.105153 5.395725 2.583629 14 H 3.822645 5.281725 5.945957 5.876864 4.586176 15 H 3.357276 4.521581 5.315515 4.814078 5.381240 16 H 2.125309 2.535432 3.399454 2.576209 4.706838 11 12 13 14 15 11 O 0.000000 12 H 2.008448 0.000000 13 H 3.772483 2.133164 0.000000 14 H 5.719035 4.495812 2.469108 0.000000 15 H 6.242562 5.783007 4.293578 2.499685 0.000000 16 H 5.136585 5.527851 4.936722 4.309810 2.497691 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 -0.980917 -1.447766 0.053141 2 6 0 -2.319066 -1.081529 0.002243 3 6 0 -2.662304 0.269086 -0.069682 4 6 0 -1.664093 1.237359 -0.050131 5 6 0 -0.313974 0.890994 -0.072112 6 6 0 -0.022878 -0.468671 -0.054278 7 7 0 1.351461 -0.967362 -0.072965 8 8 0 2.002434 -0.780758 -1.084162 9 8 0 1.650651 -1.648211 0.898514 10 6 0 0.640067 2.037520 0.079357 11 8 0 1.820048 2.007737 0.300110 12 1 0 0.076362 2.994256 0.157975 13 1 0 -1.930324 2.287391 0.003247 14 1 0 -3.701663 0.569634 -0.087100 15 1 0 -3.081963 -1.848694 0.039723 16 1 0 -0.668713 -2.483146 0.149991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6352877 1.1296664 0.7332262 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 577.7087848214 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= 1.47D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384967/Gau-63403.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999568 0.027300 -0.008478 -0.006880 Ang= 3.37 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) = -550.226128281 A.U. after 16 cycles NFock= 16 Conv=0.77D-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 -0.006189822 0.004335371 0.004797588 2 6 0.003194556 -0.000433850 0.003622204 3 6 -0.002307046 -0.003374507 -0.001476117 4 6 -0.002874160 0.002598178 0.004774139 5 6 0.006146852 0.000253940 0.001960397 6 6 0.006426263 -0.004083733 -0.006621234 7 7 -0.007545820 0.000955067 0.003816656 8 8 0.003221753 -0.002323965 -0.005591502 9 8 0.003902561 0.001062606 -0.011534134 10 6 -0.002345368 -0.014386075 0.008663917 11 8 -0.005079458 0.006084344 -0.004608046 12 1 0.001924343 0.006695299 -0.002495354 13 1 -0.000221241 0.001821397 0.000291311 14 1 -0.000558168 -0.000021270 0.000380470 15 1 0.000523119 0.000105150 0.001194705 16 1 0.001781635 0.000712049 0.002825001 ------------------------------------------------------------------- Cartesian Forces: Max 0.014386075 RMS 0.004601435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014233165 RMS 0.004930278 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 5 6 DE= -7.91D-04 DEPred=-5.55D-03 R= 1.43D-01 Trust test= 1.43D-01 RLast= 1.02D+00 DXMaxT set to 4.24D-01 ITU= 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.00466 0.01584 0.01821 0.01996 Eigenvalues --- 0.02196 0.02218 0.02231 0.02233 0.02246 Eigenvalues --- 0.02438 0.04473 0.09042 0.15454 0.15974 Eigenvalues --- 0.15996 0.15999 0.16071 0.20679 0.21966 Eigenvalues --- 0.22450 0.23851 0.24605 0.25370 0.27491 Eigenvalues --- 0.31921 0.33462 0.34439 0.35632 0.35665 Eigenvalues --- 0.35685 0.35874 0.42396 0.43651 0.45171 Eigenvalues --- 0.46826 0.47374 0.47634 0.80598 0.89935 Eigenvalues --- 0.96076 1.00938 RFO step: Lambda=-4.90207252D-03 EMin= 1.74013935D-03 Quartic linear search produced a step of -0.40386. Iteration 1 RMS(Cart)= 0.06013684 RMS(Int)= 0.00747277 Iteration 2 RMS(Cart)= 0.00775336 RMS(Int)= 0.00277020 Iteration 3 RMS(Cart)= 0.00013280 RMS(Int)= 0.00276734 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00276734 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00276734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62350 0.00420 0.00008 0.00235 0.00249 2.62599 R2 2.59657 0.00963 0.00957 -0.00348 0.00610 2.60267 R3 2.05178 -0.00304 -0.00360 0.00141 -0.00219 2.04959 R4 2.63693 -0.00388 -0.00497 0.00312 -0.00180 2.63513 R5 2.04576 0.00012 0.00011 0.00002 0.00012 2.04588 R6 2.62826 -0.00138 -0.00226 0.00073 -0.00154 2.62672 R7 2.04484 0.00038 0.00054 -0.00017 0.00037 2.04521 R8 2.63430 0.00451 0.00378 -0.00175 0.00198 2.63628 R9 2.04954 -0.00025 -0.00030 -0.00069 -0.00100 2.04855 R10 2.62784 0.00267 0.01087 -0.00792 0.00290 2.63074 R11 2.83311 -0.00541 0.00504 -0.01182 -0.00678 2.82634 R12 2.76304 0.01326 0.01504 -0.00587 0.00917 2.77221 R13 2.29981 0.00154 0.00053 0.00413 0.00466 2.30447 R14 2.31199 0.00208 0.00312 -0.00446 -0.00133 2.31066 R15 2.26923 0.00233 -0.00019 0.00425 0.00406 2.27329 R16 2.10371 -0.00136 -0.00321 -0.00251 -0.00572 2.09799 A1 2.07283 0.00115 0.00969 -0.01064 -0.00086 2.07197 A2 2.13175 -0.00200 -0.00661 0.00419 -0.00245 2.12930 A3 2.07829 0.00086 -0.00299 0.00646 0.00342 2.08172 A4 2.08785 0.00218 0.00037 0.00293 0.00342 2.09126 A5 2.08408 0.00023 0.00142 0.00045 0.00180 2.08588 A6 2.11104 -0.00240 -0.00173 -0.00330 -0.00509 2.10596 A7 2.09045 0.00015 -0.00212 0.00424 0.00216 2.09261 A8 2.10126 -0.00060 0.00086 -0.00347 -0.00263 2.09862 A9 2.09006 0.00050 0.00166 -0.00044 0.00119 2.09124 A10 2.11989 0.00009 0.00640 -0.00998 -0.00362 2.11627 A11 2.09270 -0.00038 -0.00127 0.00582 0.00458 2.09729 A12 2.07039 0.00029 -0.00506 0.00388 -0.00115 2.06924 A13 2.03251 0.00395 0.00100 0.00578 0.00688 2.03939 A14 2.00944 0.00909 -0.01069 0.03032 0.01987 2.02932 A15 2.23095 -0.01287 0.01212 -0.03919 -0.02688 2.20406 A16 2.15527 -0.00728 -0.01310 0.00764 -0.00535 2.14992 A17 1.99691 0.01266 0.00445 0.00634 0.01090 2.00781 A18 2.12949 -0.00526 0.00925 -0.01400 -0.00466 2.12484 A19 2.05003 -0.00054 0.00310 0.00471 0.00662 2.05665 A20 1.99272 0.01423 0.01446 0.00773 0.02100 2.01372 A21 2.23228 -0.01225 -0.01463 -0.00402 -0.01985 2.21243 A22 2.24582 -0.01069 -0.00087 -0.02357 -0.03783 2.20800 A23 1.92000 0.00893 0.00810 0.04477 0.03945 1.95944 A24 2.10123 0.00359 -0.00097 0.01981 0.00529 2.10653 D1 -0.07112 0.00090 0.01420 -0.00001 0.01409 -0.05703 D2 3.09248 0.00056 0.00991 -0.00410 0.00572 3.09820 D3 3.09762 0.00028 0.00919 -0.00034 0.00879 3.10641 D4 -0.02197 -0.00006 0.00490 -0.00443 0.00043 -0.02155 D5 0.12156 -0.00215 -0.02777 0.01053 -0.01745 0.10411 D6 -3.07801 0.00003 -0.00625 0.00956 0.00350 -3.07451 D7 -3.04632 -0.00159 -0.02296 0.01082 -0.01239 -3.05872 D8 0.03729 0.00059 -0.00144 0.00985 0.00856 0.04585 D9 -0.03288 0.00055 0.00614 0.00101 0.00707 -0.02581 D10 -3.11712 -0.00059 -0.00430 -0.00552 -0.00981 -3.12694 D11 3.08636 0.00093 0.01051 0.00522 0.01563 3.10199 D12 0.00212 -0.00021 0.00008 -0.00131 -0.00126 0.00086 D13 0.09458 -0.00164 -0.01505 -0.01207 -0.02711 0.06746 D14 -3.02539 -0.00138 -0.02200 0.00332 -0.01860 -3.04400 D15 -3.10399 -0.00055 -0.00469 -0.00568 -0.01043 -3.11442 D16 0.05922 -0.00028 -0.01165 0.00971 -0.00192 0.05730 D17 -0.04831 0.00108 0.00309 0.02087 0.02423 -0.02408 D18 -3.04844 0.00103 -0.01776 0.04545 0.02752 -3.02091 D19 3.07193 0.00081 0.00997 0.00569 0.01592 3.08786 D20 0.07180 0.00077 -0.01089 0.03027 0.01922 0.09102 D21 -0.06137 0.00100 0.01887 -0.02088 -0.00179 -0.06316 D22 -3.14069 -0.00190 -0.00422 -0.02056 -0.02461 3.11788 D23 2.91792 0.00339 0.04129 -0.04182 -0.00065 2.91727 D24 -0.16141 0.00048 0.01820 -0.04151 -0.02347 -0.18488 D25 2.92037 0.00626 0.18484 -0.07015 0.11382 3.03418 D26 -0.02662 -0.00544 0.09100 -0.31855 -0.22672 -0.25333 D27 -0.06073 0.00428 0.16211 -0.04760 0.11367 0.05294 D28 -3.00771 -0.00743 0.06827 -0.29600 -0.22686 3.04861 D29 2.02785 0.00424 0.15289 -0.22707 -0.07399 1.95386 D30 -0.98774 -0.00591 0.11944 -0.29142 -0.17182 -1.15956 D31 -1.17077 0.00630 0.17399 -0.22723 -0.05340 -1.22417 D32 2.09682 -0.00385 0.14054 -0.29158 -0.15123 1.94559 Item Value Threshold Converged? Maximum Force 0.014233 0.000450 NO RMS Force 0.004930 0.000300 NO Maximum Displacement 0.300053 0.001800 NO RMS Displacement 0.064099 0.001200 NO Predicted change in Energy=-4.465736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012174 0.054351 -0.017152 2 6 0 0.007351 0.035200 1.372319 3 6 0 1.214335 -0.005807 2.069452 4 6 0 2.415692 -0.058432 1.372265 5 6 0 2.447649 0.008960 -0.020801 6 6 0 1.221776 0.100939 -0.674099 7 7 0 1.131507 0.207253 -2.134444 8 8 0 1.499744 1.247487 -2.653512 9 8 0 0.657481 -0.766289 -2.702448 10 6 0 3.778629 -0.217889 -0.664189 11 8 0 3.997910 -0.304264 -1.843847 12 1 0 4.613967 -0.157392 0.064584 13 1 0 3.350737 -0.181643 1.906737 14 1 0 1.218236 -0.034625 3.151340 15 1 0 -0.936585 0.039498 1.902474 16 1 0 -0.905580 0.053827 -0.595146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389611 0.000000 3 C 2.408886 1.394448 0.000000 4 C 2.778507 2.410160 1.389999 0.000000 5 C 2.435901 2.810075 2.427023 1.395061 0.000000 6 C 1.377275 2.380540 2.745637 2.374540 1.392129 7 N 2.399835 3.686558 4.210106 3.743892 2.497806 8 O 3.253741 4.461411 4.894752 4.330273 3.060007 9 O 2.881091 4.203424 4.864098 4.493958 3.316165 10 C 3.831312 4.293478 3.754115 2.455641 1.495632 11 O 4.399035 5.136489 4.811578 3.592663 2.413487 12 H 4.607387 4.792512 3.949680 2.559734 2.174373 13 H 3.860446 3.392765 2.149793 1.084043 2.137124 14 H 3.391437 2.153145 1.082278 2.144661 3.402327 15 H 2.141338 1.082635 2.157867 3.395360 3.892680 16 H 1.084596 2.169034 3.405536 3.861885 3.402356 6 7 8 9 10 6 C 0.000000 7 N 1.466990 0.000000 8 O 2.304325 1.219474 0.000000 9 O 2.276997 1.222749 2.183368 0.000000 10 C 2.576673 3.057719 3.361257 3.767865 0.000000 11 O 3.039641 2.926151 3.050298 3.479817 1.202971 12 H 3.481285 4.134757 4.365789 4.866314 1.110208 13 H 3.357534 4.626809 5.124886 5.370291 2.606543 14 H 3.827841 5.292025 5.951416 5.925927 4.598636 15 H 3.361700 4.538926 5.305840 4.939195 5.374686 16 H 2.129341 2.557870 3.383382 2.748903 4.692590 11 12 13 14 15 11 O 0.000000 12 H 2.010773 0.000000 13 H 3.807985 2.233800 0.000000 14 H 5.722865 4.590656 2.473502 0.000000 15 H 6.205025 5.850234 4.293024 2.491669 0.000000 16 H 5.072641 5.562846 4.942782 4.307502 2.497854 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 -0.991039 -1.456056 0.050130 2 6 0 -2.331096 -1.090650 0.008356 3 6 0 -2.680491 0.257800 -0.055612 4 6 0 -1.688755 1.231694 -0.046268 5 6 0 -0.336715 0.888002 -0.054106 6 6 0 -0.033272 -0.470597 -0.041733 7 7 0 1.351860 -0.952428 -0.077910 8 8 0 1.977450 -0.809908 -1.114945 9 8 0 1.746698 -1.489846 0.946980 10 6 0 0.633371 2.013174 0.118630 11 8 0 1.826013 1.917140 0.243215 12 1 0 0.156653 3.005464 -0.025106 13 1 0 -1.956420 2.281338 -0.004394 14 1 0 -3.722215 0.550665 -0.074742 15 1 0 -3.094300 -1.857916 0.038735 16 1 0 -0.680046 -2.491840 0.132492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7020362 1.1060912 0.7403419 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 578.4528344699 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-1704971/384967/Gau-63403.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999961 0.007419 -0.004021 -0.002584 Ang= 1.01 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) = -550.228186200 A.U. after 14 cycles NFock= 14 Conv=0.51D-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 -0.002411922 0.004412126 0.003139739 2 6 0.002550803 -0.000804695 0.002780978 3 6 -0.001914917 -0.000975109 -0.000291967 4 6 -0.002981969 0.000938068 0.002297855 5 6 0.005513440 -0.010530841 0.003300605 6 6 -0.000122440 -0.001739415 -0.005363113 7 7 0.006140335 -0.003536261 -0.005468551 8 8 -0.001709371 -0.001318940 0.001004760 9 8 -0.001365152 0.001905351 -0.004140174 10 6 -0.000877225 0.023895465 -0.000041651 11 8 -0.003228256 -0.007207467 -0.001314972 12 1 -0.000406310 -0.006810548 0.000516369 13 1 0.000046706 0.001134735 0.000497423 14 1 -0.000462180 -0.000061857 0.000278412 15 1 0.000319836 -0.000258321 0.000774658 16 1 0.000908623 0.000957708 0.002029628 ------------------------------------------------------------------- Cartesian Forces: Max 0.023895465 RMS 0.004684507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008382772 RMS 0.003156722 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 6 7 DE= -2.06D-03 DEPred=-4.47D-03 R= 4.61D-01 Trust test= 4.61D-01 RLast= 4.48D-01 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00464 0.01571 0.01819 0.02029 Eigenvalues --- 0.02195 0.02217 0.02229 0.02231 0.02245 Eigenvalues --- 0.02365 0.07316 0.09980 0.15376 0.15977 Eigenvalues --- 0.15991 0.15999 0.16056 0.20379 0.21974 Eigenvalues --- 0.22457 0.23864 0.24586 0.25439 0.27126 Eigenvalues --- 0.31947 0.33451 0.34244 0.35631 0.35665 Eigenvalues --- 0.35686 0.35859 0.42342 0.43573 0.44409 Eigenvalues --- 0.46785 0.47356 0.47527 0.65435 0.89982 Eigenvalues --- 0.94810 1.00216 RFO step: Lambda=-2.42786641D-03 EMin= 2.28364727D-03 Quartic linear search produced a step of -0.31877. Iteration 1 RMS(Cart)= 0.07113547 RMS(Int)= 0.00460895 Iteration 2 RMS(Cart)= 0.00515784 RMS(Int)= 0.00061682 Iteration 3 RMS(Cart)= 0.00003653 RMS(Int)= 0.00061607 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00061607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62599 0.00300 -0.00079 0.00400 0.00312 2.62910 R2 2.60267 0.00579 -0.00194 0.01280 0.01080 2.61347 R3 2.04959 -0.00185 0.00070 -0.00428 -0.00358 2.04601 R4 2.63513 -0.00347 0.00057 -0.00811 -0.00757 2.62755 R5 2.04588 0.00010 -0.00004 0.00025 0.00021 2.04610 R6 2.62672 -0.00087 0.00049 -0.00308 -0.00253 2.62418 R7 2.04521 0.00028 -0.00012 0.00065 0.00053 2.04574 R8 2.63628 0.00332 -0.00063 0.00652 0.00598 2.64226 R9 2.04855 0.00016 0.00032 0.00036 0.00067 2.04922 R10 2.63074 0.00213 -0.00093 0.01397 0.01308 2.64382 R11 2.82634 -0.00515 0.00216 -0.00649 -0.00433 2.82201 R12 2.77221 0.00816 -0.00292 0.02617 0.02324 2.79545 R13 2.30447 -0.00207 -0.00149 -0.00203 -0.00352 2.30095 R14 2.31066 0.00094 0.00043 0.00133 0.00175 2.31241 R15 2.27329 0.00122 -0.00129 0.00006 -0.00123 2.27205 R16 2.09799 -0.00034 0.00182 -0.00082 0.00101 2.09899 A1 2.07197 0.00157 0.00027 0.01189 0.01179 2.08376 A2 2.12930 -0.00201 0.00078 -0.01138 -0.01056 2.11874 A3 2.08172 0.00045 -0.00109 0.00002 -0.00103 2.08068 A4 2.09126 0.00149 -0.00109 0.00443 0.00309 2.09435 A5 2.08588 0.00011 -0.00058 0.00208 0.00163 2.08751 A6 2.10596 -0.00160 0.00162 -0.00639 -0.00465 2.10130 A7 2.09261 -0.00054 -0.00069 -0.00307 -0.00394 2.08867 A8 2.09862 -0.00017 0.00084 0.00003 0.00082 2.09945 A9 2.09124 0.00074 -0.00038 0.00416 0.00374 2.09499 A10 2.11627 0.00086 0.00115 0.00521 0.00635 2.12262 A11 2.09729 -0.00082 -0.00146 -0.00381 -0.00531 2.09198 A12 2.06924 -0.00003 0.00037 -0.00107 -0.00074 2.06850 A13 2.03939 0.00221 -0.00219 0.00783 0.00517 2.04456 A14 2.02932 0.00604 -0.00634 0.00364 -0.00316 2.02616 A15 2.20406 -0.00803 0.00857 -0.00392 0.00418 2.20825 A16 2.14992 -0.00542 0.00171 -0.01992 -0.01843 2.13149 A17 2.00781 0.00838 -0.00348 0.00789 0.00445 2.01226 A18 2.12484 -0.00291 0.00148 0.01297 0.01449 2.13932 A19 2.05665 -0.00343 -0.00211 0.00266 0.00105 2.05770 A20 2.01372 0.00672 -0.00669 0.01852 0.01232 2.02604 A21 2.21243 -0.00337 0.00633 -0.02068 -0.01385 2.19858 A22 2.20800 -0.00355 0.01206 -0.01017 0.00476 2.21276 A23 1.95944 0.00325 -0.01257 0.01432 0.00462 1.96406 A24 2.10653 0.00196 -0.00169 -0.00147 -0.00028 2.10625 D1 -0.05703 0.00093 -0.00449 0.03790 0.03368 -0.02335 D2 3.09820 0.00067 -0.00182 0.02816 0.02653 3.12473 D3 3.10641 0.00037 -0.00280 0.00961 0.00705 3.11345 D4 -0.02155 0.00010 -0.00014 -0.00013 -0.00011 -0.02165 D5 0.10411 -0.00199 0.00556 -0.06823 -0.06248 0.04163 D6 -3.07451 -0.00031 -0.00112 -0.03949 -0.04075 -3.11526 D7 -3.05872 -0.00148 0.00395 -0.04087 -0.03656 -3.09528 D8 0.04585 0.00021 -0.00273 -0.01214 -0.01483 0.03102 D9 -0.02581 0.00025 -0.00225 0.01462 0.01255 -0.01326 D10 -3.12694 -0.00045 0.00313 -0.01741 -0.01425 -3.14119 D11 3.10199 0.00053 -0.00498 0.02454 0.01981 3.12180 D12 0.00086 -0.00017 0.00040 -0.00749 -0.00699 -0.00613 D13 0.06746 -0.00093 0.00864 -0.04259 -0.03404 0.03343 D14 -3.04400 -0.00120 0.00593 -0.05548 -0.04972 -3.09372 D15 -3.11442 -0.00025 0.00332 -0.01080 -0.00738 -3.12179 D16 0.05730 -0.00052 0.00061 -0.02369 -0.02306 0.03425 D17 -0.02408 0.00034 -0.00772 0.01607 0.00810 -0.01598 D18 -3.02091 -0.00048 -0.00877 -0.03570 -0.04460 -3.06551 D19 3.08786 0.00059 -0.00508 0.02870 0.02350 3.11135 D20 0.09102 -0.00023 -0.00613 -0.02306 -0.02920 0.06182 D21 -0.06316 0.00129 0.00057 0.04086 0.04125 -0.02191 D22 3.11788 -0.00073 0.00785 0.01042 0.01821 3.13609 D23 2.91727 0.00364 0.00021 0.09935 0.09950 3.01677 D24 -0.18488 0.00162 0.00748 0.06890 0.07646 -0.10842 D25 3.03418 -0.00574 -0.03628 0.11731 0.08099 3.11518 D26 -0.25333 0.00750 0.07227 0.13847 0.21066 -0.04267 D27 0.05294 -0.00778 -0.03624 0.05877 0.02261 0.07556 D28 3.04861 0.00546 0.07232 0.07993 0.15228 -3.08229 D29 1.95386 -0.00195 0.02358 0.08326 0.10677 2.06063 D30 -1.15956 0.00088 0.05477 0.06596 0.12068 -1.03888 D31 -1.22417 -0.00036 0.01702 0.11077 0.12784 -1.09633 D32 1.94559 0.00247 0.04821 0.09347 0.14175 2.08735 Item Value Threshold Converged? Maximum Force 0.008383 0.000450 NO RMS Force 0.003157 0.000300 NO Maximum Displacement 0.297988 0.001800 NO RMS Displacement 0.071119 0.001200 NO Predicted change in Energy=-1.917816D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014752 0.071997 -0.011959 2 6 0 0.012550 0.030880 1.378694 3 6 0 1.215015 -0.028344 2.074322 4 6 0 2.413529 -0.062102 1.373755 5 6 0 2.448428 0.001689 -0.022579 6 6 0 1.220770 0.081466 -0.688784 7 7 0 1.117969 0.161188 -2.162343 8 8 0 1.603862 1.130869 -2.715703 9 8 0 0.504150 -0.745513 -2.708696 10 6 0 3.793969 -0.145753 -0.653332 11 8 0 4.041311 -0.146576 -1.829932 12 1 0 4.607003 -0.246074 0.096771 13 1 0 3.350831 -0.153231 1.911421 14 1 0 1.218802 -0.060891 3.156385 15 1 0 -0.929380 0.039210 1.912588 16 1 0 -0.908540 0.092362 -0.577076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391262 0.000000 3 C 2.408997 1.390442 0.000000 4 C 2.773502 2.402784 1.388658 0.000000 5 C 2.434715 2.810324 2.432941 1.398225 0.000000 6 C 1.382990 2.395166 2.765293 2.386912 1.399049 7 N 2.418511 3.711856 4.242013 3.772574 2.524708 8 O 3.310093 4.528392 4.943614 4.336174 3.039944 9 O 2.860109 4.189417 4.888448 4.558419 3.399081 10 C 3.839435 4.296448 3.755648 2.453914 1.493342 11 O 4.423345 5.153416 4.821321 3.594498 2.413666 12 H 4.604537 4.777974 3.932392 2.544772 2.176023 13 H 3.857400 3.385530 2.145657 1.084400 2.139786 14 H 3.392020 2.150268 1.082559 2.145960 3.409062 15 H 2.143907 1.082748 2.151546 3.387572 3.893053 16 H 1.082700 2.162688 3.399113 3.855611 3.403663 6 7 8 9 10 6 C 0.000000 7 N 1.479290 0.000000 8 O 2.314391 1.217613 0.000000 9 O 2.297277 1.223676 2.174908 0.000000 10 C 2.583455 3.087443 3.267983 3.925194 0.000000 11 O 3.051176 2.958233 2.890954 3.693570 1.202317 12 H 3.491555 4.176460 4.338760 4.995347 1.110740 13 H 3.369467 4.656187 5.109901 5.458925 2.602764 14 H 3.847804 5.324317 6.004164 5.947992 4.599199 15 H 3.375213 4.561971 5.387960 4.901741 5.378493 16 H 2.132266 2.573820 3.458957 2.691009 4.709151 11 12 13 14 15 11 O 0.000000 12 H 2.010495 0.000000 13 H 3.804541 2.208969 0.000000 14 H 5.730380 4.568965 2.470629 0.000000 15 H 6.224849 5.833534 4.284534 2.484298 0.000000 16 H 5.111533 5.566851 4.939146 4.299744 2.490318 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 -0.989265 -1.459351 -0.034679 2 6 0 -2.333108 -1.099580 -0.050828 3 6 0 -2.693388 0.243346 -0.042087 4 6 0 -1.706627 1.219565 -0.001223 5 6 0 -0.347997 0.889245 -0.008084 6 6 0 -0.021944 -0.470948 -0.038112 7 7 0 1.375916 -0.954679 -0.055213 8 8 0 2.070316 -0.656501 -1.009927 9 8 0 1.711527 -1.663395 0.884185 10 6 0 0.605688 2.028713 0.140811 11 8 0 1.805333 1.962298 0.185603 12 1 0 0.090036 3.010988 0.195417 13 1 0 -1.984631 2.266437 0.050697 14 1 0 -3.737616 0.528609 -0.054199 15 1 0 -3.093150 -1.870621 -0.064074 16 1 0 -0.683608 -2.497824 -0.015030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6855181 1.1073949 0.7254494 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 576.9615526376 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= 1.39D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384967/Gau-63403.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999864 -0.015388 0.004606 -0.003855 Ang= -1.89 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) = -550.229641016 A.U. after 14 cycles NFock= 14 Conv=0.77D-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 0.000104221 0.000363588 0.000758078 2 6 0.000644804 0.000498030 0.000358082 3 6 -0.000465971 0.000255539 -0.000144682 4 6 -0.001496257 0.000368918 0.000048820 5 6 0.002125547 -0.003824299 0.001293774 6 6 -0.000460898 -0.000726592 -0.001379304 7 7 0.003886555 0.000174708 -0.002681023 8 8 -0.001154469 0.000819294 0.002123047 9 8 -0.000324496 -0.000544483 -0.000229669 10 6 -0.000711412 0.006096646 0.001019332 11 8 -0.001533072 -0.003285443 -0.001724263 12 1 -0.000712067 -0.000441475 -0.000125925 13 1 0.000067214 0.000270678 -0.000247219 14 1 -0.000131657 -0.000358141 0.000060462 15 1 -0.000025463 -0.000004532 0.000051915 16 1 0.000187422 0.000337565 0.000818574 ------------------------------------------------------------------- Cartesian Forces: Max 0.006096646 RMS 0.001538398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004629961 RMS 0.001342880 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 6 7 8 DE= -1.45D-03 DEPred=-1.92D-03 R= 7.59D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-01 DXNew= 7.1352D-01 1.2539D+00 Trust test= 7.59D-01 RLast= 4.18D-01 DXMaxT set to 7.14D-01 ITU= 1 0 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00416 0.00506 0.01548 0.01783 0.02175 Eigenvalues --- 0.02201 0.02213 0.02221 0.02233 0.02242 Eigenvalues --- 0.02640 0.06789 0.10202 0.15139 0.15901 Eigenvalues --- 0.15999 0.16008 0.16035 0.19869 0.21925 Eigenvalues --- 0.22480 0.22965 0.24574 0.25376 0.27950 Eigenvalues --- 0.31613 0.33462 0.34705 0.35628 0.35665 Eigenvalues --- 0.35670 0.35771 0.38427 0.42808 0.44036 Eigenvalues --- 0.46974 0.47166 0.47621 0.50788 0.89968 Eigenvalues --- 0.94413 0.99912 RFO step: Lambda=-1.97421854D-03 EMin= 4.15604021D-03 Quartic linear search produced a step of -0.14432. Iteration 1 RMS(Cart)= 0.07582692 RMS(Int)= 0.00511076 Iteration 2 RMS(Cart)= 0.00541298 RMS(Int)= 0.00013377 Iteration 3 RMS(Cart)= 0.00002515 RMS(Int)= 0.00013220 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62910 0.00028 -0.00045 0.00354 0.00309 2.63220 R2 2.61347 0.00079 -0.00156 0.00162 0.00008 2.61355 R3 2.04601 -0.00058 0.00052 -0.00053 -0.00001 2.04599 R4 2.62755 -0.00073 0.00109 -0.00241 -0.00133 2.62622 R5 2.04610 0.00005 -0.00003 0.00023 0.00020 2.04630 R6 2.62418 -0.00014 0.00037 -0.00040 -0.00006 2.62413 R7 2.04574 0.00007 -0.00008 0.00010 0.00002 2.04576 R8 2.64226 -0.00016 -0.00086 0.00057 -0.00029 2.64197 R9 2.04922 -0.00009 -0.00010 0.00038 0.00028 2.04950 R10 2.64382 -0.00163 -0.00189 -0.00141 -0.00328 2.64054 R11 2.82201 -0.00255 0.00062 -0.01848 -0.01785 2.80415 R12 2.79545 0.00064 -0.00335 0.00815 0.00480 2.80025 R13 2.30095 -0.00077 0.00051 -0.00184 -0.00133 2.29962 R14 2.31241 0.00067 -0.00025 -0.00339 -0.00365 2.30877 R15 2.27205 0.00137 0.00018 0.00255 0.00273 2.27478 R16 2.09899 -0.00057 -0.00015 0.00045 0.00030 2.09930 A1 2.08376 0.00006 -0.00170 -0.00122 -0.00291 2.08085 A2 2.11874 -0.00063 0.00152 -0.00562 -0.00409 2.11465 A3 2.08068 0.00058 0.00015 0.00680 0.00696 2.08764 A4 2.09435 0.00021 -0.00045 0.00437 0.00388 2.09824 A5 2.08751 -0.00007 -0.00023 0.00001 -0.00021 2.08730 A6 2.10130 -0.00014 0.00067 -0.00434 -0.00365 2.09765 A7 2.08867 -0.00035 0.00057 -0.00067 -0.00017 2.08850 A8 2.09945 0.00005 -0.00012 -0.00173 -0.00184 2.09761 A9 2.09499 0.00029 -0.00054 0.00261 0.00209 2.09707 A10 2.12262 -0.00003 -0.00092 -0.00421 -0.00515 2.11747 A11 2.09198 0.00027 0.00077 0.00125 0.00204 2.09402 A12 2.06850 -0.00024 0.00011 0.00299 0.00312 2.07162 A13 2.04456 0.00086 -0.00075 0.00859 0.00780 2.05236 A14 2.02616 0.00381 0.00046 0.02853 0.02897 2.05513 A15 2.20825 -0.00463 -0.00060 -0.03396 -0.03466 2.17358 A16 2.13149 -0.00074 0.00266 -0.00527 -0.00266 2.12883 A17 2.01226 0.00399 -0.00064 0.00978 0.00905 2.02132 A18 2.13932 -0.00323 -0.00209 -0.00414 -0.00632 2.13301 A19 2.05770 -0.00279 -0.00015 -0.00667 -0.00686 2.05084 A20 2.02604 0.00127 -0.00178 0.00196 0.00015 2.02619 A21 2.19858 0.00145 0.00200 0.00397 0.00593 2.20451 A22 2.21276 -0.00191 -0.00069 -0.02017 -0.02059 2.19217 A23 1.96406 0.00061 -0.00067 0.01569 0.01529 1.97935 A24 2.10625 0.00135 0.00004 0.00508 0.00539 2.11163 D1 -0.02335 0.00005 -0.00486 0.02310 0.01831 -0.00504 D2 3.12473 -0.00006 -0.00383 0.01574 0.01196 3.13668 D3 3.11345 0.00051 -0.00102 0.01336 0.01235 3.12580 D4 -0.02165 0.00040 0.00002 0.00600 0.00600 -0.01566 D5 0.04163 0.00004 0.00902 -0.03444 -0.02553 0.01610 D6 -3.11526 0.00115 0.00588 -0.00760 -0.00177 -3.11702 D7 -3.09528 -0.00041 0.00528 -0.02488 -0.01963 -3.11491 D8 0.03102 0.00070 0.00214 0.00196 0.00413 0.03515 D9 -0.01326 0.00003 -0.00181 0.00911 0.00734 -0.00592 D10 -3.14119 0.00007 0.00206 -0.00907 -0.00705 3.13495 D11 3.12180 0.00014 -0.00286 0.01655 0.01374 3.13554 D12 -0.00613 0.00019 0.00101 -0.00163 -0.00064 -0.00678 D13 0.03343 -0.00021 0.00491 -0.03192 -0.02710 0.00633 D14 -3.09372 -0.00009 0.00718 -0.03500 -0.02799 -3.12171 D15 -3.12179 -0.00025 0.00106 -0.01382 -0.01275 -3.13454 D16 0.03425 -0.00013 0.00333 -0.01691 -0.01364 0.02061 D17 -0.01598 0.00029 -0.00117 0.02112 0.02012 0.00414 D18 -3.06551 0.00017 0.00644 -0.01125 -0.00534 -3.07085 D19 3.11135 0.00018 -0.00339 0.02416 0.02100 3.13235 D20 0.06182 0.00006 0.00421 -0.00821 -0.00446 0.05736 D21 -0.02191 -0.00021 -0.00595 0.01230 0.00638 -0.01552 D22 3.13609 -0.00147 -0.00263 -0.01661 -0.01904 3.11706 D23 3.01677 0.00047 -0.01436 0.05256 0.03774 3.05451 D24 -0.10842 -0.00078 -0.01103 0.02364 0.01232 -0.09610 D25 3.11518 -0.00290 -0.01169 -0.11811 -0.12989 2.98529 D26 -0.04267 0.00076 -0.03040 -0.07425 -0.10473 -0.14740 D27 0.07556 -0.00343 -0.00326 -0.15702 -0.16020 -0.08464 D28 -3.08229 0.00023 -0.02198 -0.11315 -0.13504 3.06585 D29 2.06063 -0.00221 -0.01541 -0.18368 -0.19905 1.86158 D30 -1.03888 -0.00057 -0.01742 -0.16590 -0.18329 -1.22217 D31 -1.09633 -0.00107 -0.01845 -0.15671 -0.17519 -1.27152 D32 2.08735 0.00057 -0.02046 -0.13894 -0.15943 1.92792 Item Value Threshold Converged? Maximum Force 0.004630 0.000450 NO RMS Force 0.001343 0.000300 NO Maximum Displacement 0.359828 0.001800 NO RMS Displacement 0.075709 0.001200 NO Predicted change in Energy=-1.192567D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020373 0.095077 -0.012433 2 6 0 0.013005 0.039606 1.379341 3 6 0 1.208896 -0.043483 2.082411 4 6 0 2.412124 -0.078110 1.390073 5 6 0 2.448908 -0.023479 -0.006446 6 6 0 1.229918 0.072527 -0.682707 7 7 0 1.151178 0.167742 -2.159375 8 8 0 1.484339 1.219294 -2.673285 9 8 0 0.694563 -0.807140 -2.737104 10 6 0 3.769980 -0.158492 -0.668624 11 8 0 3.951093 -0.284360 -1.852005 12 1 0 4.623583 -0.142977 0.042166 13 1 0 3.347414 -0.161555 1.932766 14 1 0 1.202792 -0.080359 3.164336 15 1 0 -0.930427 0.061493 1.910409 16 1 0 -0.902718 0.145393 -0.575989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392899 0.000000 3 C 2.412500 1.389736 0.000000 4 C 2.778037 2.402029 1.388628 0.000000 5 C 2.431434 2.803214 2.429270 1.398071 0.000000 6 C 1.383031 2.394578 2.767630 2.390966 1.397313 7 N 2.427624 3.719458 4.247434 3.774786 2.521066 8 O 3.238393 4.469929 4.928196 4.365194 3.096274 9 O 2.948280 4.257537 4.906672 4.529359 3.338914 10 C 3.815028 4.283488 3.760395 2.467482 1.483894 11 O 4.356438 5.104418 4.801801 3.594723 2.393890 12 H 4.609684 4.804040 3.979018 2.590678 2.178498 13 H 3.862495 3.386005 2.146997 1.084549 2.141710 14 H 3.394223 2.148532 1.082570 2.147207 3.407330 15 H 2.145337 1.082855 2.148792 3.385688 3.886059 16 H 1.082692 2.161724 3.400246 3.860509 3.403864 6 7 8 9 10 6 C 0.000000 7 N 1.481828 0.000000 8 O 2.311321 1.216906 0.000000 9 O 2.298035 1.221746 2.175833 0.000000 10 C 2.550585 3.030989 3.337831 3.762651 0.000000 11 O 2.983189 2.852787 3.003389 3.414921 1.203759 12 H 3.476901 4.123218 4.368559 4.858256 1.110901 13 H 3.373319 4.655911 5.156889 5.409444 2.635489 14 H 3.850175 5.329738 5.987168 5.967705 4.613907 15 H 3.375124 4.572472 5.308658 4.999449 5.365969 16 H 2.136547 2.593472 3.354095 2.851148 4.683485 11 12 13 14 15 11 O 0.000000 12 H 2.014974 0.000000 13 H 3.834580 2.281078 0.000000 14 H 5.723500 4.631811 2.474422 0.000000 15 H 6.172893 5.863374 4.283710 2.478523 0.000000 16 H 5.037100 5.568238 4.944865 4.298158 2.487967 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 -0.969375 -1.467097 -0.005362 2 6 0 -2.319880 -1.126064 -0.005028 3 6 0 -2.704078 0.209449 -0.017843 4 6 0 -1.734434 1.203452 -0.023853 5 6 0 -0.372016 0.889735 -0.024826 6 6 0 -0.019218 -0.462306 -0.024658 7 7 0 1.392952 -0.910172 -0.056385 8 8 0 1.999325 -0.783417 -1.103813 9 8 0 1.814409 -1.431494 0.965017 10 6 0 0.595383 2.011625 0.061436 11 8 0 1.783074 1.901884 0.223870 12 1 0 0.120704 3.011773 -0.030675 13 1 0 -2.028423 2.247359 -0.015173 14 1 0 -3.753863 0.473790 -0.023793 15 1 0 -3.068884 -1.908022 0.005404 16 1 0 -0.652956 -2.502231 0.019146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7346619 1.0909040 0.7388563 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 578.2299873864 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= 1.38D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384967/Gau-63403.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999827 0.016781 -0.005395 -0.005922 Ang= 2.13 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) = -550.231008543 A.U. after 14 cycles NFock= 14 Conv=0.79D-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 0.000431805 -0.000808930 0.000862825 2 6 -0.000060385 0.000427893 -0.000632416 3 6 0.000232346 0.000767725 -0.000058302 4 6 -0.000824010 0.000229099 -0.000303546 5 6 -0.000040741 -0.001517302 0.000940289 6 6 -0.001581514 0.000417186 -0.000151105 7 7 0.001487751 -0.002342389 -0.000047483 8 8 0.000342804 0.001539101 0.000742680 9 8 0.000020742 0.000152902 -0.000351247 10 6 0.001289484 0.002629705 0.001415209 11 8 -0.000707943 -0.001151334 -0.001723045 12 1 -0.000703324 -0.000383303 -0.000522374 13 1 0.000092091 0.000001717 -0.000431680 14 1 0.000060720 -0.000388983 0.000004880 15 1 -0.000143664 0.000015723 -0.000214473 16 1 0.000103837 0.000411189 0.000469785 ------------------------------------------------------------------- Cartesian Forces: Max 0.002629705 RMS 0.000884170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003179410 RMS 0.000853163 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.37D-03 DEPred=-1.19D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-01 DXNew= 1.2000D+00 1.3792D+00 Trust test= 1.15D+00 RLast= 4.60D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 0 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00412 0.00577 0.01477 0.01767 0.02139 Eigenvalues --- 0.02195 0.02218 0.02222 0.02239 0.02265 Eigenvalues --- 0.02622 0.06495 0.10110 0.14804 0.15886 Eigenvalues --- 0.16000 0.16011 0.16077 0.19498 0.21877 Eigenvalues --- 0.22445 0.22818 0.24692 0.25356 0.28022 Eigenvalues --- 0.31751 0.33481 0.33973 0.35447 0.35634 Eigenvalues --- 0.35666 0.35692 0.36057 0.42792 0.44420 Eigenvalues --- 0.46900 0.47235 0.48265 0.49315 0.90301 Eigenvalues --- 0.94297 0.99803 RFO step: Lambda=-2.05393917D-04 EMin= 4.11692792D-03 Quartic linear search produced a step of 0.28208. Iteration 1 RMS(Cart)= 0.02931794 RMS(Int)= 0.00069004 Iteration 2 RMS(Cart)= 0.00074567 RMS(Int)= 0.00008040 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00008040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63220 -0.00073 0.00087 -0.00221 -0.00134 2.63086 R2 2.61355 -0.00022 0.00002 -0.00130 -0.00125 2.61230 R3 2.04599 -0.00031 -0.00000 -0.00045 -0.00046 2.04553 R4 2.62622 0.00029 -0.00038 0.00113 0.00073 2.62695 R5 2.04630 0.00002 0.00006 0.00006 0.00012 2.04642 R6 2.62413 -0.00012 -0.00002 -0.00046 -0.00050 2.62363 R7 2.04576 0.00002 0.00001 0.00001 0.00002 2.04578 R8 2.64197 -0.00093 -0.00008 -0.00290 -0.00298 2.63899 R9 2.04950 -0.00014 0.00008 -0.00056 -0.00048 2.04902 R10 2.64054 -0.00116 -0.00093 -0.00085 -0.00175 2.63879 R11 2.80415 0.00016 -0.00504 0.00131 -0.00372 2.80043 R12 2.80025 -0.00048 0.00135 -0.00231 -0.00096 2.79929 R13 2.29962 0.00111 -0.00038 0.00231 0.00193 2.30155 R14 2.30877 0.00004 -0.00103 -0.00128 -0.00231 2.30646 R15 2.27478 0.00171 0.00077 0.00290 0.00367 2.27844 R16 2.09930 -0.00088 0.00009 -0.00403 -0.00394 2.09535 A1 2.08085 -0.00017 -0.00082 -0.00141 -0.00226 2.07860 A2 2.11465 -0.00026 -0.00115 -0.00167 -0.00290 2.11175 A3 2.08764 0.00043 0.00196 0.00328 0.00517 2.09281 A4 2.09824 -0.00005 0.00110 0.00021 0.00129 2.09953 A5 2.08730 -0.00024 -0.00006 -0.00199 -0.00204 2.08525 A6 2.09765 0.00029 -0.00103 0.00178 0.00075 2.09840 A7 2.08850 -0.00015 -0.00005 0.00050 0.00041 2.08891 A8 2.09761 0.00016 -0.00052 0.00016 -0.00036 2.09725 A9 2.09707 -0.00000 0.00059 -0.00065 -0.00006 2.09701 A10 2.11747 -0.00012 -0.00145 -0.00125 -0.00271 2.11476 A11 2.09402 0.00049 0.00058 0.00472 0.00530 2.09932 A12 2.07162 -0.00037 0.00088 -0.00345 -0.00257 2.06905 A13 2.05236 0.00027 0.00220 0.00059 0.00275 2.05511 A14 2.05513 0.00200 0.00817 0.00836 0.01645 2.07158 A15 2.17358 -0.00225 -0.00978 -0.00839 -0.01828 2.15531 A16 2.12883 0.00022 -0.00075 0.00127 0.00048 2.12931 A17 2.02132 0.00295 0.00255 0.00629 0.00874 2.03005 A18 2.13301 -0.00318 -0.00178 -0.00767 -0.00956 2.12345 A19 2.05084 -0.00233 -0.00194 -0.00669 -0.00864 2.04220 A20 2.02619 0.00159 0.00004 0.00498 0.00500 2.03119 A21 2.20451 0.00071 0.00167 0.00166 0.00331 2.20782 A22 2.19217 -0.00140 -0.00581 -0.01095 -0.01684 2.17533 A23 1.97935 0.00068 0.00431 0.00996 0.01419 1.99354 A24 2.11163 0.00070 0.00152 0.00089 0.00233 2.11396 D1 -0.00504 -0.00010 0.00516 -0.00511 0.00013 -0.00491 D2 3.13668 -0.00011 0.00337 -0.00549 -0.00206 3.13462 D3 3.12580 0.00034 0.00348 0.01590 0.01938 -3.13800 D4 -0.01566 0.00033 0.00169 0.01552 0.01718 0.00153 D5 0.01610 0.00014 -0.00720 0.00799 0.00072 0.01682 D6 -3.11702 0.00063 -0.00050 0.02158 0.02111 -3.09591 D7 -3.11491 -0.00029 -0.00554 -0.01266 -0.01827 -3.13318 D8 0.03515 0.00020 0.00116 0.00093 0.00213 0.03728 D9 -0.00592 0.00001 0.00207 0.00069 0.00278 -0.00314 D10 3.13495 0.00019 -0.00199 0.00960 0.00758 -3.14065 D11 3.13554 0.00002 0.00388 0.00107 0.00499 3.14053 D12 -0.00678 0.00020 -0.00018 0.00999 0.00979 0.00302 D13 0.00633 0.00004 -0.00764 0.00108 -0.00663 -0.00031 D14 -3.12171 0.00002 -0.00790 -0.00037 -0.00838 -3.13008 D15 -3.13454 -0.00013 -0.00360 -0.00784 -0.01144 3.13721 D16 0.02061 -0.00016 -0.00385 -0.00928 -0.01318 0.00743 D17 0.00414 -0.00001 0.00568 0.00157 0.00733 0.01147 D18 -3.07085 -0.00021 -0.00151 -0.00690 -0.00871 -3.07956 D19 3.13235 0.00002 0.00592 0.00306 0.00910 3.14145 D20 0.05736 -0.00018 -0.00126 -0.00540 -0.00694 0.05042 D21 -0.01552 -0.00009 0.00180 -0.00619 -0.00440 -0.01992 D22 3.11706 -0.00058 -0.00537 -0.02058 -0.02579 3.09127 D23 3.05451 0.00032 0.01065 0.00363 0.01397 3.06848 D24 -0.09610 -0.00017 0.00348 -0.01076 -0.00742 -0.10351 D25 2.98529 -0.00077 -0.03664 0.02975 -0.00693 2.97836 D26 -0.14740 0.00053 -0.02954 0.04194 0.01234 -0.13506 D27 -0.08464 -0.00111 -0.04519 0.02021 -0.02493 -0.10957 D28 3.06585 0.00019 -0.03809 0.03239 -0.00566 3.06020 D29 1.86158 -0.00050 -0.05615 -0.01636 -0.07248 1.78909 D30 -1.22217 -0.00020 -0.05170 -0.01552 -0.06720 -1.28937 D31 -1.27152 -0.00003 -0.04942 -0.00278 -0.05222 -1.32374 D32 1.92792 0.00027 -0.04497 -0.00194 -0.04693 1.88099 Item Value Threshold Converged? Maximum Force 0.003179 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.160992 0.001800 NO RMS Displacement 0.029306 0.001200 NO Predicted change in Energy=-2.024956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020097 0.087224 -0.011653 2 6 0 0.011063 0.042175 1.379780 3 6 0 1.205408 -0.038269 2.086542 4 6 0 2.410439 -0.077415 1.398119 5 6 0 2.447208 -0.037770 0.002674 6 6 0 1.231251 0.056774 -0.677327 7 7 0 1.172312 0.168238 -2.153273 8 8 0 1.453380 1.249645 -2.637945 9 8 0 0.779756 -0.817629 -2.756305 10 6 0 3.757383 -0.163063 -0.678387 11 8 0 3.901070 -0.304166 -1.867151 12 1 0 4.629484 -0.145073 0.006144 13 1 0 3.347158 -0.150906 1.939276 14 1 0 1.195884 -0.074058 3.168489 15 1 0 -0.933942 0.072236 1.907773 16 1 0 -0.902930 0.153234 -0.573223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392191 0.000000 3 C 2.413117 1.390124 0.000000 4 C 2.779981 2.402424 1.388365 0.000000 5 C 2.430370 2.799574 2.425814 1.396493 0.000000 6 C 1.382368 2.391811 2.765623 2.390809 1.396385 7 N 2.433249 3.721136 4.244970 3.769044 2.513147 8 O 3.209818 4.436256 4.903161 4.355096 3.101290 9 O 2.988136 4.293873 4.923591 4.523968 3.316706 10 C 3.804535 4.279379 3.764702 2.476585 1.481924 11 O 4.319491 5.078844 4.792596 3.596579 2.383469 12 H 4.615271 4.822006 4.007962 2.620369 2.184915 13 H 3.864216 3.388191 2.149759 1.084294 2.138490 14 H 3.394376 2.148672 1.082581 2.146944 3.404338 15 H 2.143504 1.082920 2.149648 3.386299 3.882484 16 H 1.082450 2.159152 3.399428 3.862357 3.404639 6 7 8 9 10 6 C 0.000000 7 N 1.481322 0.000000 8 O 2.305711 1.217927 0.000000 9 O 2.300126 1.220525 2.177475 0.000000 10 C 2.535680 2.994602 3.338269 3.689507 0.000000 11 O 2.945147 2.784089 2.999940 3.285854 1.205701 12 H 3.472155 4.088189 4.361661 4.785798 1.108813 13 H 3.371469 4.645511 5.147708 5.393010 2.649640 14 H 3.848203 5.327328 5.960971 5.985754 4.622516 15 H 3.372097 4.575764 5.267745 5.047994 5.362100 16 H 2.138895 2.608335 3.319245 2.922303 4.672218 11 12 13 14 15 11 O 0.000000 12 H 2.016217 0.000000 13 H 3.849571 2.319783 0.000000 14 H 5.720896 4.668520 2.478881 0.000000 15 H 6.145654 5.883462 4.287026 2.479307 0.000000 16 H 4.996186 5.570660 4.946554 4.296171 2.482511 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 -0.972873 -1.465110 0.019353 2 6 0 -2.322298 -1.122805 0.010762 3 6 0 -2.706775 0.212797 -0.017336 4 6 0 -1.737856 1.207034 -0.033067 5 6 0 -0.377670 0.890908 -0.020809 6 6 0 -0.024241 -0.459933 -0.006347 7 7 0 1.391193 -0.893970 -0.056082 8 8 0 1.953266 -0.825118 -1.134358 9 8 0 1.855356 -1.349390 0.976792 10 6 0 0.608845 1.994968 0.041942 11 8 0 1.792278 1.847297 0.219126 12 1 0 0.166702 3.006527 -0.061621 13 1 0 -2.026888 2.252036 -0.044225 14 1 0 -3.756704 0.476610 -0.023090 15 1 0 -3.070660 -1.905421 0.024197 16 1 0 -0.660796 -2.501432 0.037837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7693729 1.0857576 0.7457656 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 579.4431982787 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= 1.36D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384967/Gau-63403.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999978 0.005771 -0.003049 0.000867 Ang= 0.75 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) = -550.231157932 A.U. after 13 cycles NFock= 13 Conv=0.77D-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 0.000323382 0.000287800 0.000315456 2 6 0.000024821 -0.000124654 0.000103930 3 6 -0.000005939 0.000222405 0.000380421 4 6 -0.000136530 -0.000259729 -0.000255607 5 6 -0.000072299 0.000099280 0.000360258 6 6 -0.001199163 0.000965117 -0.000211423 7 7 0.000219063 -0.001796210 0.000382792 8 8 0.000077527 0.000668082 0.000162111 9 8 -0.000112943 0.000203550 -0.000604831 10 6 0.000020438 -0.000384979 -0.001267317 11 8 0.000945243 0.000024333 0.000334031 12 1 -0.000217098 0.000367078 0.000174879 13 1 0.000004063 -0.000223073 0.000149714 14 1 0.000055139 0.000090519 0.000014486 15 1 -0.000011741 -0.000062870 -0.000040789 16 1 0.000086037 -0.000076649 0.000001887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001796210 RMS 0.000470230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001704593 RMS 0.000417384 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.49D-04 DEPred=-2.02D-04 R= 7.38D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 2.0182D+00 4.2798D-01 Trust test= 7.38D-01 RLast= 1.43D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 0 1 1 -1 0 0 Eigenvalues --- 0.00498 0.00610 0.01356 0.01761 0.02188 Eigenvalues --- 0.02210 0.02218 0.02222 0.02241 0.02300 Eigenvalues --- 0.02632 0.06779 0.09593 0.15287 0.15865 Eigenvalues --- 0.15997 0.16009 0.16035 0.20808 0.21841 Eigenvalues --- 0.22464 0.23008 0.24650 0.25706 0.28309 Eigenvalues --- 0.31715 0.32186 0.33495 0.35288 0.35633 Eigenvalues --- 0.35666 0.35698 0.35973 0.42793 0.44313 Eigenvalues --- 0.46924 0.47223 0.48284 0.49197 0.90066 Eigenvalues --- 0.94195 0.99806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-1.38311718D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.93170 0.06830 Iteration 1 RMS(Cart)= 0.02179544 RMS(Int)= 0.00047895 Iteration 2 RMS(Cart)= 0.00055724 RMS(Int)= 0.00002500 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00002500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63086 0.00014 0.00009 0.00027 0.00035 2.63121 R2 2.61230 -0.00003 0.00009 0.00069 0.00077 2.61307 R3 2.04553 -0.00008 0.00003 -0.00082 -0.00079 2.04475 R4 2.62695 -0.00009 -0.00005 -0.00131 -0.00137 2.62558 R5 2.04642 -0.00001 -0.00001 0.00002 0.00001 2.04643 R6 2.62363 0.00000 0.00003 -0.00025 -0.00021 2.62342 R7 2.04578 0.00001 -0.00000 0.00004 0.00004 2.04582 R8 2.63899 0.00022 0.00020 0.00073 0.00094 2.63993 R9 2.04902 0.00009 0.00003 0.00054 0.00057 2.04959 R10 2.63879 0.00056 0.00012 0.00188 0.00201 2.64079 R11 2.80043 0.00101 0.00025 0.00229 0.00254 2.80297 R12 2.79929 -0.00002 0.00007 0.00334 0.00341 2.80270 R13 2.30155 0.00055 -0.00013 -0.00168 -0.00181 2.29974 R14 2.30646 0.00017 0.00016 0.00110 0.00126 2.30772 R15 2.27844 -0.00022 -0.00025 -0.00125 -0.00151 2.27694 R16 2.09535 -0.00006 0.00027 0.00134 0.00161 2.09696 A1 2.07860 0.00029 0.00015 0.00300 0.00316 2.08176 A2 2.11175 -0.00010 0.00020 -0.00271 -0.00250 2.10924 A3 2.09281 -0.00019 -0.00035 -0.00030 -0.00065 2.09216 A4 2.09953 0.00002 -0.00009 0.00030 0.00020 2.09972 A5 2.08525 -0.00005 0.00014 -0.00098 -0.00083 2.08442 A6 2.09840 0.00003 -0.00005 0.00068 0.00064 2.09904 A7 2.08891 -0.00021 -0.00003 -0.00239 -0.00242 2.08649 A8 2.09725 0.00016 0.00002 0.00175 0.00177 2.09902 A9 2.09701 0.00005 0.00000 0.00065 0.00065 2.09766 A10 2.11476 0.00037 0.00018 0.00300 0.00320 2.11796 A11 2.09932 -0.00031 -0.00036 -0.00311 -0.00349 2.09583 A12 2.06905 -0.00005 0.00018 0.00016 0.00032 2.06937 A13 2.05511 -0.00022 -0.00019 -0.00035 -0.00058 2.05453 A14 2.07158 -0.00084 -0.00112 -0.00337 -0.00458 2.06699 A15 2.15531 0.00106 0.00125 0.00480 0.00597 2.16127 A16 2.12931 -0.00026 -0.00003 -0.00343 -0.00346 2.12586 A17 2.03005 0.00064 -0.00060 0.00648 0.00586 2.03591 A18 2.12345 -0.00038 0.00065 -0.00335 -0.00272 2.12073 A19 2.04220 -0.00110 0.00059 -0.00782 -0.00724 2.03496 A20 2.03119 0.00124 -0.00034 0.00600 0.00565 2.03684 A21 2.20782 -0.00016 -0.00023 0.00127 0.00103 2.20885 A22 2.17533 0.00170 0.00115 0.01428 0.01543 2.19076 A23 1.99354 -0.00117 -0.00097 -0.01327 -0.01425 1.97930 A24 2.11396 -0.00053 -0.00016 -0.00087 -0.00104 2.11293 D1 -0.00491 0.00003 -0.00001 0.00334 0.00333 -0.00157 D2 3.13462 0.00004 0.00014 0.00331 0.00345 3.13807 D3 -3.13800 -0.00004 -0.00132 0.00325 0.00194 -3.13606 D4 0.00153 -0.00003 -0.00117 0.00321 0.00205 0.00358 D5 0.01682 -0.00004 -0.00005 -0.00745 -0.00748 0.00933 D6 -3.09591 -0.00003 -0.00144 0.00438 0.00297 -3.09294 D7 -3.13318 0.00003 0.00125 -0.00737 -0.00611 -3.13929 D8 0.03728 0.00004 -0.00015 0.00447 0.00434 0.04162 D9 -0.00314 -0.00006 -0.00019 -0.00021 -0.00040 -0.00354 D10 -3.14065 -0.00003 -0.00052 0.00051 0.00000 -3.14065 D11 3.14053 -0.00007 -0.00034 -0.00017 -0.00051 3.14002 D12 0.00302 -0.00003 -0.00067 0.00055 -0.00011 0.00291 D13 -0.00031 0.00011 0.00045 0.00096 0.00143 0.00112 D14 -3.13008 0.00008 0.00057 -0.00368 -0.00308 -3.13316 D15 3.13721 0.00007 0.00078 0.00024 0.00103 3.13823 D16 0.00743 0.00004 0.00090 -0.00440 -0.00348 0.00395 D17 0.01147 -0.00011 -0.00050 -0.00473 -0.00525 0.00622 D18 -3.07956 -0.00022 0.00059 -0.02788 -0.02720 -3.10676 D19 3.14145 -0.00008 -0.00062 -0.00019 -0.00084 3.14061 D20 0.05042 -0.00019 0.00047 -0.02333 -0.02279 0.02763 D21 -0.01992 0.00009 0.00030 0.00811 0.00839 -0.01154 D22 3.09127 0.00009 0.00176 -0.00420 -0.00243 3.08884 D23 3.06848 0.00013 -0.00095 0.03218 0.03128 3.09976 D24 -0.10351 0.00014 0.00051 0.01988 0.02046 -0.08305 D25 2.97836 0.00006 0.00047 -0.03629 -0.03581 2.94254 D26 -0.13506 -0.00030 -0.00084 -0.04154 -0.04237 -0.17743 D27 -0.10957 -0.00001 0.00170 -0.06068 -0.05898 -0.16855 D28 3.06020 -0.00036 0.00039 -0.06592 -0.06554 2.99466 D29 1.78909 -0.00012 0.00495 0.00070 0.00564 1.79473 D30 -1.28937 0.00013 0.00459 0.00947 0.01405 -1.27532 D31 -1.32374 -0.00011 0.00357 0.01249 0.01607 -1.30767 D32 1.88099 0.00014 0.00321 0.02126 0.02448 1.90547 Item Value Threshold Converged? Maximum Force 0.001705 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.128944 0.001800 NO RMS Displacement 0.021917 0.001200 NO Predicted change in Energy=-7.027257D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018637 0.090327 -0.009070 2 6 0 0.012285 0.046330 1.382595 3 6 0 1.206728 -0.043143 2.086676 4 6 0 2.408237 -0.092752 1.393020 5 6 0 2.443707 -0.053242 -0.002962 6 6 0 1.226083 0.045896 -0.681507 7 7 0 1.169238 0.160674 -2.159092 8 8 0 1.471779 1.239641 -2.633764 9 8 0 0.750397 -0.810719 -2.769236 10 6 0 3.759938 -0.155608 -0.679090 11 8 0 3.929037 -0.330072 -1.859243 12 1 0 4.620432 -0.076839 0.017116 13 1 0 3.345276 -0.170534 1.933631 14 1 0 1.200984 -0.078188 3.168697 15 1 0 -0.931742 0.084286 1.911842 16 1 0 -0.905994 0.165119 -0.566080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392375 0.000000 3 C 2.412784 1.389399 0.000000 4 C 2.776610 2.400007 1.388252 0.000000 5 C 2.429324 2.800267 2.428334 1.396991 0.000000 6 C 1.382777 2.394540 2.769682 2.391730 1.397448 7 N 2.439554 3.727621 4.250823 3.770522 2.513748 8 O 3.212719 4.436806 4.898810 4.343640 3.088253 9 O 2.994306 4.303143 4.937337 4.537431 3.330667 10 C 3.808772 4.282082 3.765766 2.474810 1.483270 11 O 4.346390 5.098249 4.802455 3.598107 2.393454 12 H 4.604905 4.807777 3.992191 2.605220 2.176945 13 H 3.861174 3.385188 2.147798 1.084598 2.139386 14 H 3.394782 2.149109 1.082603 2.147254 3.406523 15 H 2.143165 1.082927 2.149386 3.384667 3.883174 16 H 1.082033 2.157471 3.397658 3.858587 3.403716 6 7 8 9 10 6 C 0.000000 7 N 1.483126 0.000000 8 O 2.301456 1.216970 0.000000 9 O 2.306226 1.221190 2.177779 0.000000 10 C 2.541856 3.000362 3.317099 3.722260 0.000000 11 O 2.972268 2.819084 3.016952 3.341087 1.204905 12 H 3.467671 4.086934 4.321376 4.824884 1.109665 13 H 3.372946 4.647066 5.134167 5.409269 2.645463 14 H 3.852284 5.333235 5.956387 5.999889 4.621655 15 H 3.373890 4.581752 5.270131 5.054019 5.364917 16 H 2.138525 2.616160 3.329222 2.924002 4.678307 11 12 13 14 15 11 O 0.000000 12 H 2.015658 0.000000 13 H 3.840849 2.303873 0.000000 14 H 5.725897 4.650278 2.476268 0.000000 15 H 6.166032 5.868780 4.284657 2.480847 0.000000 16 H 5.029415 5.562377 4.943127 4.295010 2.479373 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 -0.980175 -1.464819 0.011845 2 6 0 -2.328364 -1.116923 0.003862 3 6 0 -2.707440 0.219641 -0.014213 4 6 0 -1.732353 1.207778 -0.020006 5 6 0 -0.372678 0.887226 -0.009359 6 6 0 -0.024000 -0.465994 -0.000310 7 7 0 1.392574 -0.901823 -0.055392 8 8 0 1.949151 -0.810458 -1.133766 9 8 0 1.857522 -1.386855 0.964350 10 6 0 0.613595 1.994422 0.029025 11 8 0 1.794412 1.873233 0.235853 12 1 0 0.160513 2.994187 -0.133893 13 1 0 -2.018531 2.253922 -0.026178 14 1 0 -3.755878 0.489415 -0.019530 15 1 0 -3.079270 -1.897200 0.010025 16 1 0 -0.675045 -2.502900 0.020773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7542283 1.0854815 0.7422657 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 578.7060259436 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-1704971/384967/Gau-63403.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.002398 -0.000227 0.000836 Ang= -0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -550.231151057 A.U. after 14 cycles NFock= 14 Conv=0.19D-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 0.000102201 -0.000352696 -0.000589887 2 6 -0.000298547 0.000010584 -0.000191780 3 6 0.000136411 -0.000383495 -0.000134559 4 6 0.000727681 0.000271891 -0.000114565 5 6 -0.001128192 0.000673658 -0.000844540 6 6 0.000087389 0.000102477 0.000505902 7 7 -0.002020016 -0.002241236 0.002016394 8 8 0.001050474 0.001561142 -0.001288134 9 8 0.000819484 0.000816541 0.000355096 10 6 0.001601479 -0.000472890 0.001374187 11 8 -0.001020519 0.000204806 -0.000170579 12 1 0.000065260 -0.000197071 -0.000389646 13 1 0.000014375 -0.000034932 -0.000161731 14 1 0.000057985 0.000060444 -0.000046715 15 1 -0.000019768 0.000098818 -0.000069042 16 1 -0.000175697 -0.000118041 -0.000250402 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241236 RMS 0.000791890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002147264 RMS 0.000508415 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 Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 11 DE= 6.88D-06 DEPred=-7.03D-05 R=-9.78D-02 Trust test=-9.78D-02 RLast= 1.25D-01 DXMaxT set to 6.00D-01 ITU= -1 1 1 1 0 0 1 1 -1 0 0 Eigenvalues --- 0.00587 0.00727 0.01623 0.01778 0.02185 Eigenvalues --- 0.02204 0.02218 0.02221 0.02240 0.02294 Eigenvalues --- 0.02659 0.06086 0.10850 0.15236 0.15919 Eigenvalues --- 0.15968 0.16006 0.16029 0.20899 0.21886 Eigenvalues --- 0.22814 0.23797 0.23847 0.25587 0.28399 Eigenvalues --- 0.30509 0.31956 0.33504 0.35523 0.35640 Eigenvalues --- 0.35666 0.35701 0.36099 0.42773 0.44964 Eigenvalues --- 0.46913 0.47250 0.48549 0.49262 0.91219 Eigenvalues --- 0.94215 1.00165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-9.63431238D-05. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.41993 0.32614 0.25394 Iteration 1 RMS(Cart)= 0.01041562 RMS(Int)= 0.00011273 Iteration 2 RMS(Cart)= 0.00012799 RMS(Int)= 0.00002126 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63121 -0.00011 0.00014 -0.00039 -0.00025 2.63096 R2 2.61307 -0.00070 -0.00013 -0.00106 -0.00119 2.61188 R3 2.04475 0.00027 0.00057 0.00003 0.00060 2.04535 R4 2.62558 0.00064 0.00061 0.00066 0.00128 2.62686 R5 2.04643 -0.00001 -0.00004 0.00000 -0.00004 2.04640 R6 2.62342 0.00022 0.00025 0.00007 0.00033 2.62375 R7 2.04582 -0.00005 -0.00003 -0.00004 -0.00007 2.04576 R8 2.63993 -0.00062 0.00021 -0.00117 -0.00097 2.63896 R9 2.04959 -0.00007 -0.00021 -0.00005 -0.00026 2.04933 R10 2.64079 -0.00050 -0.00072 -0.00002 -0.00075 2.64004 R11 2.80297 0.00023 -0.00053 0.00160 0.00106 2.80404 R12 2.80270 -0.00106 -0.00173 -0.00153 -0.00327 2.79944 R13 2.29974 0.00215 0.00056 0.00197 0.00253 2.30227 R14 2.30772 -0.00111 -0.00014 -0.00091 -0.00106 2.30666 R15 2.27694 -0.00001 -0.00006 0.00078 0.00072 2.27766 R16 2.09696 -0.00021 0.00007 -0.00151 -0.00144 2.09552 A1 2.08176 -0.00055 -0.00126 -0.00077 -0.00204 2.07972 A2 2.10924 0.00040 0.00219 -0.00029 0.00192 2.11116 A3 2.09216 0.00015 -0.00094 0.00104 0.00012 2.09228 A4 2.09972 -0.00011 -0.00044 0.00023 -0.00021 2.09952 A5 2.08442 -0.00002 0.00100 -0.00100 0.00000 2.08442 A6 2.09904 0.00013 -0.00056 0.00077 0.00021 2.09925 A7 2.08649 0.00023 0.00130 0.00002 0.00133 2.08782 A8 2.09902 -0.00006 -0.00094 0.00036 -0.00058 2.09845 A9 2.09766 -0.00017 -0.00036 -0.00039 -0.00075 2.09691 A10 2.11796 -0.00051 -0.00117 -0.00047 -0.00165 2.11631 A11 2.09583 0.00041 0.00068 0.00133 0.00202 2.09785 A12 2.06937 0.00011 0.00046 -0.00087 -0.00040 2.06898 A13 2.05453 0.00012 -0.00036 0.00018 -0.00017 2.05437 A14 2.06699 0.00002 -0.00152 0.00195 0.00050 2.06750 A15 2.16127 -0.00015 0.00118 -0.00206 -0.00081 2.16046 A16 2.12586 0.00083 0.00188 0.00080 0.00268 2.12854 A17 2.03591 -0.00022 -0.00562 0.00399 -0.00158 2.03433 A18 2.12073 -0.00061 0.00400 -0.00488 -0.00083 2.11990 A19 2.03496 0.00057 0.00639 -0.00434 0.00205 2.03701 A20 2.03684 -0.00002 -0.00455 0.00489 0.00034 2.03718 A21 2.20885 -0.00047 -0.00144 -0.00039 -0.00183 2.20702 A22 2.19076 -0.00182 -0.00467 -0.00300 -0.00767 2.18309 A23 1.97930 0.00129 0.00466 0.00261 0.00727 1.98657 A24 2.11293 0.00053 0.00001 0.00028 0.00029 2.11322 D1 -0.00157 -0.00007 -0.00197 -0.00077 -0.00276 -0.00433 D2 3.13807 -0.00006 -0.00148 -0.00092 -0.00241 3.13566 D3 -3.13606 -0.00009 -0.00605 0.00288 -0.00318 -3.13924 D4 0.00358 -0.00008 -0.00556 0.00273 -0.00283 0.00076 D5 0.00933 0.00010 0.00416 0.00126 0.00543 0.01476 D6 -3.09294 -0.00008 -0.00708 0.00375 -0.00339 -3.09632 D7 -3.13929 0.00012 0.00818 -0.00236 0.00585 -3.13344 D8 0.04162 -0.00005 -0.00306 0.00013 -0.00296 0.03866 D9 -0.00354 0.00004 -0.00047 -0.00012 -0.00059 -0.00413 D10 -3.14065 0.00000 -0.00193 0.00197 0.00005 -3.14060 D11 3.14002 0.00003 -0.00097 0.00003 -0.00095 3.13907 D12 0.00291 -0.00000 -0.00242 0.00212 -0.00031 0.00260 D13 0.00112 -0.00003 0.00086 0.00058 0.00145 0.00257 D14 -3.13316 0.00008 0.00391 0.00162 0.00555 -3.12761 D15 3.13823 -0.00000 0.00231 -0.00151 0.00080 3.13904 D16 0.00395 0.00011 0.00536 -0.00047 0.00491 0.00886 D17 0.00622 0.00006 0.00119 -0.00012 0.00104 0.00726 D18 -3.10676 0.00029 0.01799 -0.00266 0.01537 -3.09139 D19 3.14061 -0.00005 -0.00183 -0.00114 -0.00299 3.13763 D20 0.02763 0.00018 0.01498 -0.00368 0.01134 0.03897 D21 -0.01154 -0.00010 -0.00375 -0.00081 -0.00455 -0.01609 D22 3.08884 0.00010 0.00796 -0.00322 0.00468 3.09351 D23 3.09976 -0.00035 -0.02169 0.00195 -0.01969 3.08008 D24 -0.08305 -0.00015 -0.00999 -0.00046 -0.01045 -0.09351 D25 2.94254 0.00008 0.02253 -0.00994 0.01260 2.95515 D26 -0.17743 0.00002 0.02145 -0.00381 0.01764 -0.15979 D27 -0.16855 0.00033 0.04054 -0.01269 0.02785 -0.14070 D28 2.99466 0.00027 0.03946 -0.00656 0.03289 3.02755 D29 1.79473 0.00076 0.01514 -0.00913 0.00601 1.80074 D30 -1.27532 -0.00037 0.00892 -0.01123 -0.00232 -1.27764 D31 -1.30767 0.00055 0.00394 -0.00678 -0.00285 -1.31051 D32 1.90547 -0.00058 -0.00228 -0.00889 -0.01117 1.89430 Item Value Threshold Converged? Maximum Force 0.002147 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.061754 0.001800 NO RMS Displacement 0.010406 0.001200 NO Predicted change in Energy=-4.726022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017719 0.088702 -0.009787 2 6 0 0.010979 0.043922 1.381722 3 6 0 1.206277 -0.039971 2.086375 4 6 0 2.409210 -0.083965 1.394460 5 6 0 2.444394 -0.042492 -0.000960 6 6 0 1.226635 0.053899 -0.678842 7 7 0 1.170110 0.164439 -2.155029 8 8 0 1.469008 1.243480 -2.635240 9 8 0 0.763646 -0.812585 -2.763429 10 6 0 3.759195 -0.158603 -0.678881 11 8 0 3.916207 -0.320701 -1.862852 12 1 0 4.625205 -0.109517 0.011976 13 1 0 3.346450 -0.162508 1.934336 14 1 0 1.199836 -0.075659 3.168335 15 1 0 -0.933458 0.076513 1.910552 16 1 0 -0.906391 0.156224 -0.569202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392246 0.000000 3 C 2.413115 1.390076 0.000000 4 C 2.778660 2.401671 1.388427 0.000000 5 C 2.430235 2.800139 2.426913 1.396479 0.000000 6 C 1.382145 2.392455 2.766885 2.390831 1.397051 7 N 2.436350 3.723803 4.246480 3.767750 2.511301 8 O 3.214461 4.438555 4.899992 4.345638 3.089423 9 O 2.991867 4.299114 4.930867 4.530652 3.324033 10 C 3.808871 4.282082 3.765383 2.475232 1.483834 11 O 4.335859 5.090286 4.797804 3.596827 2.389619 12 H 4.611800 4.815685 3.999629 2.612001 2.181879 13 H 3.863052 3.387235 2.149063 1.084460 2.138569 14 H 3.394831 2.149341 1.082568 2.146925 3.405063 15 H 2.143033 1.082906 2.150104 3.386079 3.883030 16 H 1.082350 2.158769 3.399110 3.860941 3.404431 6 7 8 9 10 6 C 0.000000 7 N 1.481398 0.000000 8 O 2.302464 1.218307 0.000000 9 O 2.304486 1.220631 2.177469 0.000000 10 C 2.541460 2.997788 3.322369 3.707607 0.000000 11 O 2.962432 2.803886 3.005333 3.315363 1.205287 12 H 3.471917 4.087621 4.335888 4.807163 1.108903 13 H 3.371816 4.643948 5.136400 5.400229 2.645614 14 H 3.849452 5.328859 5.957690 5.993259 4.621502 15 H 3.372162 4.578392 5.272370 5.051412 5.364834 16 H 2.138292 2.612809 3.330640 2.922712 4.677483 11 12 13 14 15 11 O 0.000000 12 H 2.015504 0.000000 13 H 3.842952 2.309435 0.000000 14 H 5.722899 4.657994 2.477549 0.000000 15 H 6.157565 5.876898 4.286643 2.481152 0.000000 16 H 5.015819 5.568388 4.945295 4.296411 2.481182 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 -0.979888 -1.464991 0.015589 2 6 0 -2.327852 -1.116734 0.007921 3 6 0 -2.706438 0.220587 -0.015628 4 6 0 -1.732037 1.209603 -0.026510 5 6 0 -0.373115 0.888047 -0.017312 6 6 0 -0.025885 -0.465116 -0.005727 7 7 0 1.389128 -0.900703 -0.056152 8 8 0 1.950651 -0.814282 -1.133878 9 8 0 1.854731 -1.373434 0.968387 10 6 0 0.614829 1.993907 0.035645 11 8 0 1.796347 1.858492 0.231586 12 1 0 0.168342 3.000142 -0.097794 13 1 0 -2.016912 2.255965 -0.031772 14 1 0 -3.754864 0.490278 -0.020643 15 1 0 -3.078981 -1.896714 0.018954 16 1 0 -0.672995 -2.502796 0.031696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7616327 1.0857029 0.7439225 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 579.0537418784 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-1704971/384967/Gau-63403.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000701 0.000125 0.000297 Ang= 0.09 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) = -550.231201139 A.U. after 12 cycles NFock= 12 Conv=0.88D-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 0.000063350 -0.000048399 -0.000084008 2 6 0.000045010 0.000008525 0.000149770 3 6 -0.000128950 -0.000108858 0.000009210 4 6 0.000186495 0.000045931 -0.000076261 5 6 -0.000152706 0.000261398 -0.000256045 6 6 -0.000107045 0.000041427 -0.000088628 7 7 -0.000246224 -0.000812033 0.000200509 8 8 0.000210634 0.000522352 -0.000193560 9 8 0.000103596 0.000307843 0.000230018 10 6 0.000115393 -0.000557940 -0.000174953 11 8 -0.000068090 0.000190979 0.000216060 12 1 -0.000017268 0.000149054 0.000054828 13 1 -0.000020588 -0.000000696 0.000043293 14 1 -0.000003164 0.000037091 -0.000002026 15 1 0.000015691 0.000015937 0.000016350 16 1 0.000003868 -0.000052611 -0.000044557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812033 RMS 0.000206081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000590139 RMS 0.000109900 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 9 10 11 12 DE= -5.01D-05 DEPred=-4.73D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.14D-02 DXNew= 1.0091D+00 1.8410D-01 Trust test= 1.06D+00 RLast= 6.14D-02 DXMaxT set to 6.00D-01 ITU= 1 -1 1 1 1 0 0 1 1 -1 0 0 Eigenvalues --- 0.00589 0.00728 0.01668 0.01802 0.02175 Eigenvalues --- 0.02211 0.02219 0.02222 0.02242 0.02292 Eigenvalues --- 0.02630 0.07241 0.11001 0.15487 0.15918 Eigenvalues --- 0.15937 0.16004 0.16038 0.20491 0.21140 Eigenvalues --- 0.21919 0.23080 0.23815 0.25625 0.28401 Eigenvalues --- 0.30512 0.32109 0.33498 0.35424 0.35636 Eigenvalues --- 0.35667 0.35701 0.36093 0.42794 0.44533 Eigenvalues --- 0.46950 0.47244 0.48626 0.49778 0.85374 Eigenvalues --- 0.94228 0.99756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-5.38077304D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87973 0.03988 -0.04338 0.12376 Iteration 1 RMS(Cart)= 0.00321642 RMS(Int)= 0.00001138 Iteration 2 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000672 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63096 0.00012 0.00017 0.00006 0.00023 2.63119 R2 2.61188 -0.00006 0.00024 -0.00044 -0.00020 2.61167 R3 2.04535 0.00002 0.00005 -0.00001 0.00004 2.04539 R4 2.62686 -0.00007 -0.00013 -0.00001 -0.00014 2.62673 R5 2.04640 -0.00001 -0.00001 -0.00001 -0.00002 2.04637 R6 2.62375 0.00008 0.00004 0.00017 0.00022 2.62396 R7 2.04576 -0.00000 0.00000 -0.00001 -0.00001 2.04575 R8 2.63896 0.00002 0.00041 -0.00039 0.00002 2.63899 R9 2.04933 0.00000 0.00004 -0.00003 0.00002 2.04935 R10 2.64004 -0.00010 0.00015 -0.00034 -0.00020 2.63985 R11 2.80404 -0.00000 0.00013 0.00033 0.00046 2.80450 R12 2.79944 -0.00024 0.00024 -0.00120 -0.00096 2.79847 R13 2.30227 0.00059 -0.00040 0.00113 0.00073 2.30300 R14 2.30666 -0.00040 0.00031 -0.00067 -0.00036 2.30630 R15 2.27766 -0.00025 -0.00042 0.00004 -0.00038 2.27728 R16 2.09552 0.00003 0.00053 -0.00044 0.00009 2.09562 A1 2.07972 -0.00000 0.00027 -0.00020 0.00007 2.07979 A2 2.11116 0.00004 0.00033 0.00001 0.00035 2.11151 A3 2.09228 -0.00004 -0.00060 0.00018 -0.00042 2.09187 A4 2.09952 -0.00002 -0.00015 -0.00001 -0.00016 2.09935 A5 2.08442 0.00003 0.00032 -0.00017 0.00015 2.08457 A6 2.09925 -0.00001 -0.00017 0.00018 0.00001 2.09926 A7 2.08782 -0.00000 -0.00002 -0.00001 -0.00002 2.08780 A8 2.09845 -0.00001 -0.00003 0.00006 0.00004 2.09848 A9 2.09691 0.00001 0.00005 -0.00006 -0.00001 2.09690 A10 2.11631 -0.00002 0.00028 -0.00016 0.00012 2.11642 A11 2.09785 -0.00004 -0.00062 0.00021 -0.00041 2.09744 A12 2.06898 0.00006 0.00034 -0.00006 0.00028 2.06926 A13 2.05437 0.00001 -0.00027 0.00008 -0.00019 2.05417 A14 2.06750 -0.00017 -0.00173 0.00021 -0.00150 2.06599 A15 2.16046 0.00015 0.00188 -0.00030 0.00160 2.16206 A16 2.12854 0.00003 -0.00010 0.00027 0.00017 2.12871 A17 2.03433 0.00008 -0.00136 0.00181 0.00046 2.03479 A18 2.11990 -0.00012 0.00150 -0.00215 -0.00063 2.11927 A19 2.03701 -0.00004 0.00140 -0.00174 -0.00034 2.03667 A20 2.03718 -0.00002 -0.00111 0.00123 0.00012 2.03729 A21 2.20702 0.00006 -0.00027 0.00054 0.00027 2.20729 A22 2.18309 -0.00001 0.00177 -0.00099 0.00078 2.18387 A23 1.98657 -0.00007 -0.00149 0.00027 -0.00121 1.98536 A24 2.11322 0.00008 -0.00024 0.00074 0.00051 2.11372 D1 -0.00433 -0.00001 0.00005 -0.00104 -0.00100 -0.00533 D2 3.13566 -0.00001 0.00027 -0.00131 -0.00105 3.13461 D3 -3.13924 -0.00002 -0.00217 0.00124 -0.00093 -3.14017 D4 0.00076 -0.00002 -0.00195 0.00097 -0.00098 -0.00023 D5 0.01476 0.00002 -0.00014 0.00188 0.00175 0.01651 D6 -3.09632 0.00001 -0.00244 0.00448 0.00202 -3.09431 D7 -3.13344 0.00003 0.00205 -0.00037 0.00168 -3.13176 D8 0.03866 0.00002 -0.00026 0.00222 0.00195 0.04061 D9 -0.00413 0.00001 -0.00024 0.00033 0.00009 -0.00404 D10 -3.14060 -0.00002 -0.00094 0.00038 -0.00056 -3.14116 D11 3.13907 0.00001 -0.00046 0.00061 0.00014 3.13921 D12 0.00260 -0.00001 -0.00117 0.00066 -0.00050 0.00210 D13 0.00257 -0.00001 0.00053 -0.00042 0.00012 0.00269 D14 -3.12761 0.00001 0.00062 0.00058 0.00120 -3.12641 D15 3.13904 0.00001 0.00124 -0.00047 0.00076 3.13980 D16 0.00886 0.00003 0.00132 0.00053 0.00185 0.01071 D17 0.00726 0.00002 -0.00061 0.00119 0.00057 0.00783 D18 -3.09139 0.00005 0.00142 0.00147 0.00291 -3.08848 D19 3.13763 0.00000 -0.00070 0.00021 -0.00050 3.13713 D20 0.03897 0.00003 0.00133 0.00049 0.00183 0.04081 D21 -0.01609 -0.00003 0.00042 -0.00194 -0.00152 -0.01761 D22 3.09351 -0.00001 0.00282 -0.00459 -0.00179 3.09173 D23 3.08008 -0.00006 -0.00188 -0.00223 -0.00408 3.07600 D24 -0.09351 -0.00005 0.00053 -0.00488 -0.00435 -0.09785 D25 2.95515 0.00013 0.00222 -0.00056 0.00166 2.95681 D26 -0.15979 -0.00015 -0.00024 -0.00142 -0.00166 -0.16145 D27 -0.14070 0.00016 0.00448 -0.00027 0.00420 -0.13650 D28 3.02755 -0.00012 0.00201 -0.00112 0.00089 3.02843 D29 1.80074 0.00007 0.00780 0.00115 0.00895 1.80968 D30 -1.27764 0.00003 0.00747 0.00065 0.00812 -1.26952 D31 -1.31051 0.00006 0.00551 0.00368 0.00920 -1.30131 D32 1.89430 0.00002 0.00518 0.00319 0.00837 1.90267 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.014302 0.001800 NO RMS Displacement 0.003217 0.001200 NO Predicted change in Energy=-2.687210D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017181 0.086429 -0.009815 2 6 0 0.010931 0.042707 1.381850 3 6 0 1.206602 -0.039167 2.085963 4 6 0 2.409351 -0.082092 1.393434 5 6 0 2.443969 -0.041394 -0.002035 6 6 0 1.225846 0.053812 -0.679214 7 7 0 1.169433 0.165667 -2.154795 8 8 0 1.476543 1.243166 -2.634269 9 8 0 0.756077 -0.807923 -2.763674 10 6 0 3.759485 -0.160255 -0.678624 11 8 0 3.918379 -0.321774 -1.862220 12 1 0 4.624115 -0.110387 0.013983 13 1 0 3.346673 -0.160191 1.933247 14 1 0 1.200782 -0.073521 3.167964 15 1 0 -0.933289 0.074581 1.911089 16 1 0 -0.907054 0.151521 -0.569353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392366 0.000000 3 C 2.413045 1.390003 0.000000 4 C 2.778486 2.401693 1.388541 0.000000 5 C 2.430165 2.800337 2.427101 1.396491 0.000000 6 C 1.382038 2.392514 2.766807 2.390611 1.396946 7 N 2.436165 3.723587 4.245865 3.766789 2.510316 8 O 3.218002 4.440533 4.898759 4.341524 3.084585 9 O 2.988239 4.296997 4.930816 4.532294 3.326138 10 C 3.809593 4.282336 3.764946 2.474347 1.484077 11 O 4.337901 5.091658 4.798099 3.596372 2.390143 12 H 4.611198 4.814142 3.997195 2.609380 2.181296 13 H 3.862879 3.387091 2.148924 1.084469 2.138763 14 H 3.394816 2.149293 1.082562 2.147015 3.405208 15 H 2.143223 1.082895 2.150036 3.386112 3.883216 16 H 1.082372 2.159104 3.399207 3.860783 3.404177 6 7 8 9 10 6 C 0.000000 7 N 1.480889 0.000000 8 O 2.302098 1.218695 0.000000 9 O 2.303963 1.220440 2.177794 0.000000 10 C 2.542667 2.998945 3.317524 3.713134 0.000000 11 O 2.964845 2.807116 3.001277 3.324021 1.205087 12 H 3.472134 4.088352 4.330422 4.812863 1.108953 13 H 3.371745 4.643129 5.131180 5.402945 2.644293 14 H 3.849366 5.328223 5.956141 5.993450 4.620685 15 H 3.372234 4.578335 5.275714 5.048384 5.365062 16 H 2.137961 2.612590 3.337230 2.915748 4.678219 11 12 13 14 15 11 O 0.000000 12 H 2.015660 0.000000 13 H 3.841683 2.306060 0.000000 14 H 5.722737 4.654908 2.477274 0.000000 15 H 6.159029 5.875199 4.286454 2.481114 0.000000 16 H 5.017999 5.568007 4.945136 4.296645 2.481773 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 -0.980974 -1.464816 0.016586 2 6 0 -2.328730 -1.115310 0.007673 3 6 0 -2.705849 0.222333 -0.016858 4 6 0 -1.730282 1.210361 -0.027582 5 6 0 -0.371669 0.887480 -0.017393 6 6 0 -0.026052 -0.465987 -0.005688 7 7 0 1.388185 -0.902215 -0.057356 8 8 0 1.951477 -0.806973 -1.133855 9 8 0 1.851931 -1.383139 0.963979 10 6 0 0.615760 1.993929 0.039503 11 8 0 1.797260 1.859503 0.235007 12 1 0 0.167894 2.999602 -0.093966 13 1 0 -2.014437 2.256929 -0.032475 14 1 0 -3.753964 0.493169 -0.023364 15 1 0 -3.080685 -1.894481 0.018460 16 1 0 -0.674671 -2.502791 0.034330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7603275 1.0862712 0.7437263 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 579.0458395399 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-1704971/384967/Gau-63403.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000893 0.000112 0.000288 Ang= -0.11 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) = -550.231204364 A.U. after 12 cycles NFock= 12 Conv=0.22D-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 -0.000018894 -0.000008706 -0.000020346 2 6 0.000033246 -0.000015169 0.000058401 3 6 -0.000067298 0.000010338 -0.000022140 4 6 0.000065931 -0.000063261 -0.000009840 5 6 0.000027190 0.000069806 0.000008511 6 6 -0.000005468 0.000022344 -0.000062162 7 7 -0.000024112 -0.000249288 0.000087183 8 8 0.000030063 0.000106994 -0.000093241 9 8 0.000006648 0.000146046 0.000006719 10 6 -0.000001077 0.000014714 -0.000017744 11 8 -0.000059924 -0.000044631 0.000048129 12 1 0.000020540 0.000012094 0.000003696 13 1 -0.000009652 0.000009384 0.000008038 14 1 -0.000003943 0.000009515 0.000002490 15 1 0.000003353 -0.000006690 0.000005855 16 1 0.000003396 -0.000013489 -0.000003550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249288 RMS 0.000056218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138358 RMS 0.000034913 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 9 10 11 12 13 DE= -3.22D-06 DEPred=-2.69D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 1.0091D+00 6.0939D-02 Trust test= 1.20D+00 RLast= 2.03D-02 DXMaxT set to 6.00D-01 ITU= 1 1 -1 1 1 1 0 0 1 1 -1 0 0 Eigenvalues --- 0.00421 0.00786 0.01565 0.01800 0.02154 Eigenvalues --- 0.02209 0.02221 0.02234 0.02241 0.02330 Eigenvalues --- 0.02560 0.07704 0.11241 0.15564 0.15921 Eigenvalues --- 0.15998 0.16013 0.16059 0.19833 0.21825 Eigenvalues --- 0.21923 0.23707 0.23783 0.25481 0.28529 Eigenvalues --- 0.30427 0.32660 0.33507 0.35625 0.35663 Eigenvalues --- 0.35683 0.35794 0.36290 0.42801 0.44560 Eigenvalues --- 0.46978 0.47227 0.48668 0.49869 0.82175 Eigenvalues --- 0.94183 0.99249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-1.57710082D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48786 -0.13680 -0.13323 -0.19865 -0.01918 Iteration 1 RMS(Cart)= 0.00239674 RMS(Int)= 0.00000514 Iteration 2 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63119 0.00004 0.00008 0.00008 0.00016 2.63135 R2 2.61167 0.00002 -0.00037 0.00029 -0.00008 2.61159 R3 2.04539 -0.00000 0.00005 -0.00004 0.00001 2.04539 R4 2.62673 -0.00004 0.00010 -0.00023 -0.00014 2.62659 R5 2.04637 -0.00000 -0.00002 0.00001 -0.00001 2.04637 R6 2.62396 0.00004 0.00016 -0.00000 0.00016 2.62412 R7 2.04575 0.00000 -0.00002 0.00002 -0.00000 2.04574 R8 2.63899 0.00000 -0.00018 0.00015 -0.00003 2.63896 R9 2.04935 -0.00001 0.00003 -0.00003 0.00000 2.04935 R10 2.63985 0.00002 0.00004 -0.00001 0.00004 2.63989 R11 2.80450 -0.00005 0.00108 -0.00099 0.00009 2.80459 R12 2.79847 -0.00000 -0.00089 0.00059 -0.00030 2.79817 R13 2.30300 0.00014 0.00089 -0.00044 0.00045 2.30345 R14 2.30630 -0.00012 -0.00032 0.00002 -0.00030 2.30600 R15 2.27728 -0.00005 -0.00019 -0.00000 -0.00019 2.27709 R16 2.09562 0.00002 -0.00018 0.00028 0.00009 2.09571 A1 2.07979 -0.00001 -0.00004 0.00008 0.00004 2.07983 A2 2.11151 0.00001 0.00024 -0.00015 0.00009 2.11160 A3 2.09187 -0.00000 -0.00020 0.00007 -0.00013 2.09173 A4 2.09935 0.00001 -0.00008 0.00006 -0.00003 2.09933 A5 2.08457 0.00000 -0.00015 0.00017 0.00002 2.08460 A6 2.09926 -0.00001 0.00023 -0.00023 0.00000 2.09926 A7 2.08780 0.00002 -0.00006 0.00007 0.00001 2.08781 A8 2.09848 -0.00001 0.00019 -0.00019 0.00000 2.09849 A9 2.09690 -0.00000 -0.00013 0.00012 -0.00001 2.09688 A10 2.11642 -0.00003 0.00012 -0.00015 -0.00003 2.11639 A11 2.09744 0.00000 -0.00015 -0.00005 -0.00020 2.09724 A12 2.06926 0.00003 0.00002 0.00021 0.00023 2.06949 A13 2.05417 0.00003 -0.00023 0.00027 0.00003 2.05421 A14 2.06599 0.00003 -0.00124 0.00071 -0.00054 2.06545 A15 2.16206 -0.00006 0.00144 -0.00101 0.00042 2.16248 A16 2.12871 -0.00002 0.00028 -0.00032 -0.00004 2.12867 A17 2.03479 0.00002 0.00111 -0.00073 0.00038 2.03517 A18 2.11927 -0.00000 -0.00138 0.00104 -0.00034 2.11893 A19 2.03667 0.00001 -0.00119 0.00089 -0.00030 2.03637 A20 2.03729 0.00007 0.00150 -0.00095 0.00056 2.03785 A21 2.20729 -0.00008 -0.00022 -0.00000 -0.00023 2.20706 A22 2.18387 -0.00009 0.00072 -0.00062 0.00011 2.18397 A23 1.98536 0.00005 -0.00087 0.00047 -0.00040 1.98496 A24 2.11372 0.00003 0.00017 0.00012 0.00029 2.11401 D1 -0.00533 0.00000 -0.00073 0.00051 -0.00021 -0.00554 D2 3.13461 0.00000 -0.00065 0.00039 -0.00026 3.13436 D3 -3.14017 -0.00000 -0.00078 0.00043 -0.00035 -3.14052 D4 -0.00023 -0.00000 -0.00069 0.00030 -0.00039 -0.00062 D5 0.01651 0.00000 0.00114 -0.00038 0.00076 0.01727 D6 -3.09431 0.00001 0.00085 -0.00007 0.00078 -3.09352 D7 -3.13176 0.00001 0.00119 -0.00029 0.00090 -3.13086 D8 0.04061 0.00001 0.00090 0.00002 0.00092 0.04153 D9 -0.00404 -0.00001 -0.00020 -0.00028 -0.00048 -0.00452 D10 -3.14116 -0.00001 -0.00011 -0.00022 -0.00033 -3.14149 D11 3.13921 -0.00001 -0.00028 -0.00015 -0.00043 3.13878 D12 0.00210 -0.00000 -0.00019 -0.00010 -0.00029 0.00181 D13 0.00269 0.00001 0.00075 -0.00011 0.00064 0.00333 D14 -3.12641 0.00001 0.00170 -0.00092 0.00078 -3.12563 D15 3.13980 0.00001 0.00066 -0.00016 0.00050 3.14030 D16 0.01071 0.00000 0.00161 -0.00098 0.00064 0.01134 D17 0.00783 -0.00000 -0.00036 0.00025 -0.00011 0.00772 D18 -3.08848 0.00002 0.00072 0.00103 0.00175 -3.08674 D19 3.13713 0.00000 -0.00130 0.00105 -0.00025 3.13688 D20 0.04081 0.00002 -0.00022 0.00183 0.00161 0.04241 D21 -0.01761 -0.00001 -0.00060 -0.00000 -0.00060 -0.01821 D22 3.09173 -0.00001 -0.00025 -0.00036 -0.00061 3.09112 D23 3.07600 -0.00003 -0.00182 -0.00078 -0.00260 3.07340 D24 -0.09785 -0.00003 -0.00147 -0.00113 -0.00261 -0.10046 D25 2.95681 -0.00006 -0.00270 -0.00191 -0.00461 2.95219 D26 -0.16145 -0.00002 -0.00361 -0.00074 -0.00435 -0.16580 D27 -0.13650 -0.00004 -0.00150 -0.00112 -0.00262 -0.13912 D28 3.02843 -0.00000 -0.00241 0.00005 -0.00235 3.02608 D29 1.80968 0.00000 0.00631 -0.00045 0.00586 1.81554 D30 -1.26952 0.00004 0.00492 0.00040 0.00532 -1.26420 D31 -1.30131 0.00001 0.00599 -0.00012 0.00587 -1.29544 D32 1.90267 0.00005 0.00460 0.00074 0.00533 1.90800 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.009866 0.001800 NO RMS Displacement 0.002397 0.001200 NO Predicted change in Energy=-7.742403D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016932 0.085270 -0.009788 2 6 0 0.010919 0.041693 1.381966 3 6 0 1.206731 -0.038804 2.085858 4 6 0 2.409464 -0.081085 1.393090 5 6 0 2.443793 -0.040320 -0.002370 6 6 0 1.225488 0.054142 -0.679369 7 7 0 1.169309 0.166747 -2.154740 8 8 0 1.481764 1.243212 -2.633692 9 8 0 0.751693 -0.804340 -2.764388 10 6 0 3.759401 -0.160805 -0.678598 11 8 0 3.918456 -0.326988 -1.861423 12 1 0 4.623795 -0.107591 0.014134 13 1 0 3.346800 -0.158848 1.932933 14 1 0 1.201140 -0.072735 3.167872 15 1 0 -0.933245 0.072648 1.911351 16 1 0 -0.907417 0.148978 -0.569301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392449 0.000000 3 C 2.413036 1.389931 0.000000 4 C 2.778479 2.401710 1.388626 0.000000 5 C 2.430119 2.800355 2.427142 1.396477 0.000000 6 C 1.381996 2.392579 2.766852 2.390642 1.396967 7 N 2.436274 3.723680 4.245741 3.766497 2.509956 8 O 3.220471 4.442133 4.898302 4.339282 3.081689 9 O 2.986487 4.296135 4.931327 4.533864 3.328013 10 C 3.809715 4.282294 3.764734 2.473980 1.484125 11 O 4.338248 5.091595 4.797659 3.595745 2.390165 12 H 4.610960 4.813717 3.996636 2.608733 2.181103 13 H 3.862871 3.387017 2.148882 1.084471 2.138894 14 H 3.394825 2.149227 1.082561 2.147084 3.405242 15 H 2.143309 1.082891 2.149969 3.386138 3.883230 16 H 1.082375 2.159235 3.399228 3.860778 3.404093 6 7 8 9 10 6 C 0.000000 7 N 1.480728 0.000000 8 O 2.301944 1.218934 0.000000 9 O 2.304079 1.220280 2.177740 0.000000 10 C 2.543014 2.999143 3.313802 3.716310 0.000000 11 O 2.965568 2.808491 2.999899 3.327401 1.204985 12 H 3.472117 4.088123 4.325276 4.816515 1.109003 13 H 3.371862 4.642903 5.128177 5.405189 2.643925 14 H 3.849410 5.328092 5.955554 5.994077 4.620367 15 H 3.372284 4.578502 5.278249 5.046847 5.365003 16 H 2.137847 2.612799 3.341742 2.912021 4.678365 11 12 13 14 15 11 O 0.000000 12 H 2.015776 0.000000 13 H 3.840859 2.305457 0.000000 14 H 5.722086 4.654230 2.477166 0.000000 15 H 6.158940 5.874744 4.286355 2.481044 0.000000 16 H 5.018483 5.567812 4.945128 4.296700 2.481961 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 -0.981257 -1.464883 0.017633 2 6 0 -2.328994 -1.114974 0.008535 3 6 0 -2.705673 0.222692 -0.017334 4 6 0 -1.729748 1.210480 -0.028635 5 6 0 -0.371254 0.887153 -0.018472 6 6 0 -0.026037 -0.466431 -0.006057 7 7 0 1.388021 -0.902604 -0.058477 8 8 0 1.952190 -0.802031 -1.134301 9 8 0 1.851390 -1.388106 0.960671 10 6 0 0.615949 1.993782 0.040082 11 8 0 1.796631 1.859902 0.240221 12 1 0 0.168092 2.999070 -0.096689 13 1 0 -2.013794 2.257078 -0.033839 14 1 0 -3.753702 0.493848 -0.024295 15 1 0 -3.081188 -1.893897 0.020186 16 1 0 -0.675159 -2.502898 0.036736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7598865 1.0864692 0.7436510 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 579.0433651670 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-1704971/384967/Gau-63403.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000528 0.000049 0.000028 Ang= -0.06 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) = -550.231205478 A.U. after 11 cycles NFock= 11 Conv=0.72D-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 -0.000048330 -0.000011075 0.000001313 2 6 0.000009565 0.000000206 -0.000002671 3 6 -0.000018473 0.000004371 -0.000033221 4 6 -0.000004700 -0.000022044 0.000015828 5 6 0.000048346 0.000002793 0.000088118 6 6 0.000032468 -0.000044965 -0.000025438 7 7 0.000128953 0.000119903 -0.000014889 8 8 -0.000038500 -0.000070894 0.000002586 9 8 -0.000085123 -0.000009892 -0.000030344 10 6 -0.000018210 0.000098372 0.000096364 11 8 -0.000032918 -0.000065693 -0.000058474 12 1 0.000028552 -0.000010150 -0.000037468 13 1 -0.000001836 0.000014605 -0.000014071 14 1 -0.000002371 -0.000005618 0.000003567 15 1 -0.000000475 -0.000004749 0.000001889 16 1 0.000003052 0.000004829 0.000006909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128953 RMS 0.000044635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105993 RMS 0.000033765 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 7 8 9 10 11 12 13 14 DE= -1.11D-06 DEPred=-7.74D-07 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 1.0091D+00 4.3021D-02 Trust test= 1.44D+00 RLast= 1.43D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 -1 1 1 1 0 0 1 1 -1 0 0 Eigenvalues --- 0.00155 0.00745 0.01673 0.01869 0.02146 Eigenvalues --- 0.02203 0.02222 0.02239 0.02247 0.02413 Eigenvalues --- 0.02552 0.07534 0.11035 0.15728 0.15932 Eigenvalues --- 0.15970 0.16010 0.16079 0.20521 0.21915 Eigenvalues --- 0.22663 0.23743 0.24516 0.27455 0.29159 Eigenvalues --- 0.30710 0.32404 0.33518 0.35626 0.35665 Eigenvalues --- 0.35677 0.35865 0.36226 0.42794 0.44656 Eigenvalues --- 0.47139 0.47434 0.48772 0.49974 0.90621 Eigenvalues --- 0.95049 1.06079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-2.66645958D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.43448 -0.98083 -0.36732 -0.00926 -0.06087 RFO-DIIS coefs: -0.01620 Iteration 1 RMS(Cart)= 0.00494118 RMS(Int)= 0.00002119 Iteration 2 RMS(Cart)= 0.00002207 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63135 -0.00001 0.00031 -0.00010 0.00021 2.63156 R2 2.61159 0.00003 -0.00027 0.00019 -0.00008 2.61151 R3 2.04539 -0.00001 0.00001 -0.00003 -0.00002 2.04537 R4 2.62659 -0.00001 -0.00024 0.00001 -0.00024 2.62635 R5 2.04637 0.00000 -0.00002 0.00001 -0.00001 2.04636 R6 2.62412 0.00001 0.00033 -0.00007 0.00026 2.62438 R7 2.04574 0.00000 -0.00001 0.00001 0.00000 2.04575 R8 2.63896 -0.00002 -0.00009 0.00000 -0.00008 2.63887 R9 2.04935 -0.00001 0.00003 -0.00003 -0.00000 2.04935 R10 2.63989 0.00003 0.00003 0.00011 0.00014 2.64002 R11 2.80459 -0.00002 0.00057 -0.00032 0.00025 2.80483 R12 2.79817 0.00005 -0.00091 0.00052 -0.00039 2.79778 R13 2.30345 -0.00007 0.00109 -0.00045 0.00064 2.30410 R14 2.30600 0.00005 -0.00063 0.00022 -0.00041 2.30559 R15 2.27709 0.00006 -0.00044 0.00016 -0.00028 2.27681 R16 2.09571 -0.00000 0.00011 0.00003 0.00015 2.09586 A1 2.07983 -0.00001 0.00012 -0.00002 0.00010 2.07993 A2 2.11160 0.00000 0.00021 -0.00012 0.00009 2.11169 A3 2.09173 0.00001 -0.00033 0.00014 -0.00019 2.09154 A4 2.09933 0.00001 -0.00009 0.00004 -0.00006 2.09927 A5 2.08460 -0.00000 0.00000 0.00001 0.00001 2.08461 A6 2.09926 -0.00000 0.00009 -0.00005 0.00004 2.09930 A7 2.08781 0.00002 -0.00006 0.00008 0.00002 2.08782 A8 2.09849 -0.00001 0.00010 -0.00008 0.00002 2.09850 A9 2.09688 -0.00001 -0.00004 0.00000 -0.00004 2.09685 A10 2.11639 -0.00002 0.00007 -0.00008 -0.00001 2.11638 A11 2.09724 0.00002 -0.00048 0.00019 -0.00029 2.09695 A12 2.06949 -0.00000 0.00041 -0.00011 0.00030 2.06978 A13 2.05421 0.00001 -0.00005 0.00009 0.00003 2.05424 A14 2.06545 0.00010 -0.00150 0.00068 -0.00083 2.06463 A15 2.16248 -0.00011 0.00143 -0.00076 0.00066 2.16314 A16 2.12867 -0.00001 -0.00001 -0.00010 -0.00010 2.12856 A17 2.03517 -0.00004 0.00120 -0.00068 0.00052 2.03569 A18 2.11893 0.00004 -0.00121 0.00077 -0.00044 2.11849 A19 2.03637 0.00004 -0.00110 0.00059 -0.00051 2.03587 A20 2.03785 -0.00001 0.00139 -0.00056 0.00083 2.03868 A21 2.20706 -0.00003 -0.00023 -0.00006 -0.00028 2.20678 A22 2.18397 -0.00009 0.00076 -0.00055 0.00021 2.18418 A23 1.98496 0.00010 -0.00136 0.00080 -0.00056 1.98440 A24 2.11401 -0.00000 0.00062 -0.00029 0.00033 2.11434 D1 -0.00554 0.00001 -0.00073 0.00049 -0.00024 -0.00578 D2 3.13436 0.00000 -0.00082 0.00048 -0.00034 3.13401 D3 -3.14052 0.00001 -0.00073 0.00046 -0.00027 -3.14079 D4 -0.00062 0.00000 -0.00082 0.00045 -0.00037 -0.00100 D5 0.01727 -0.00000 0.00179 -0.00075 0.00104 0.01831 D6 -3.09352 0.00001 0.00232 -0.00041 0.00191 -3.09161 D7 -3.13086 -0.00000 0.00179 -0.00072 0.00107 -3.12979 D8 0.04153 0.00001 0.00232 -0.00038 0.00194 0.04348 D9 -0.00452 -0.00000 -0.00068 0.00012 -0.00057 -0.00509 D10 -3.14149 -0.00000 -0.00060 0.00015 -0.00046 3.14124 D11 3.13878 -0.00000 -0.00060 0.00013 -0.00046 3.13832 D12 0.00181 0.00000 -0.00051 0.00016 -0.00035 0.00146 D13 0.00333 -0.00000 0.00110 -0.00050 0.00061 0.00393 D14 -3.12563 -0.00000 0.00177 -0.00074 0.00104 -3.12459 D15 3.14030 -0.00000 0.00102 -0.00053 0.00050 3.14079 D16 0.01134 -0.00000 0.00169 -0.00077 0.00093 0.01227 D17 0.00772 0.00001 -0.00009 0.00025 0.00016 0.00788 D18 -3.08674 0.00001 0.00291 0.00015 0.00306 -3.08368 D19 3.13688 0.00001 -0.00076 0.00049 -0.00027 3.13661 D20 0.04241 0.00001 0.00225 0.00039 0.00263 0.04505 D21 -0.01821 -0.00000 -0.00137 0.00038 -0.00099 -0.01921 D22 3.09112 -0.00002 -0.00189 -0.00001 -0.00189 3.08922 D23 3.07340 -0.00000 -0.00464 0.00053 -0.00412 3.06928 D24 -0.10046 -0.00002 -0.00516 0.00014 -0.00501 -0.10547 D25 2.95219 -0.00005 -0.00765 -0.00085 -0.00850 2.94370 D26 -0.16580 0.00000 -0.00853 0.00098 -0.00756 -0.17335 D27 -0.13912 -0.00005 -0.00440 -0.00098 -0.00538 -0.14450 D28 3.02608 0.00001 -0.00528 0.00084 -0.00444 3.02164 D29 1.81554 -0.00002 0.01224 -0.00005 0.01219 1.82772 D30 -1.26420 0.00007 0.01110 0.00043 0.01154 -1.25267 D31 -1.29544 -0.00001 0.01274 0.00031 0.01305 -1.28239 D32 1.90800 0.00008 0.01161 0.00079 0.01240 1.92040 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.021354 0.001800 NO RMS Displacement 0.004941 0.001200 NO Predicted change in Energy=-1.160273D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016534 0.082827 -0.009775 2 6 0 0.010872 0.039661 1.382105 3 6 0 1.206906 -0.038252 2.085663 4 6 0 2.409647 -0.079055 1.392548 5 6 0 2.443563 -0.038618 -0.002887 6 6 0 1.224927 0.054175 -0.679671 7 7 0 1.169018 0.168665 -2.154701 8 8 0 1.493064 1.242602 -2.632492 9 8 0 0.741319 -0.796879 -2.765729 10 6 0 3.759404 -0.161537 -0.678509 11 8 0 3.918804 -0.336590 -1.859854 12 1 0 4.623471 -0.101907 0.014236 13 1 0 3.347040 -0.155778 1.932437 14 1 0 1.201685 -0.071439 3.167705 15 1 0 -0.933234 0.069012 1.911675 16 1 0 -0.907998 0.144289 -0.569219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392561 0.000000 3 C 2.412987 1.389806 0.000000 4 C 2.778436 2.401734 1.388762 0.000000 5 C 2.430075 2.800414 2.427213 1.396432 0.000000 6 C 1.381953 2.392710 2.766937 2.390691 1.397041 7 N 2.436451 3.723835 4.245579 3.766099 2.509529 8 O 3.225502 4.445329 4.897291 4.334495 3.075678 9 O 2.982360 4.293935 4.932372 4.537605 3.332551 10 C 3.809986 4.282301 3.764452 2.473444 1.484254 11 O 4.338941 5.091542 4.796927 3.594718 2.390282 12 H 4.610702 4.813229 3.995971 2.607927 2.180893 13 H 3.862821 3.386898 2.148829 1.084469 2.139036 14 H 3.394814 2.149127 1.082563 2.147187 3.405289 15 H 2.143414 1.082886 2.149878 3.386188 3.883284 16 H 1.082366 2.159383 3.399197 3.860723 3.403991 6 7 8 9 10 6 C 0.000000 7 N 1.480523 0.000000 8 O 2.301688 1.219275 0.000000 9 O 2.304302 1.220064 2.177695 0.000000 10 C 2.543641 2.999713 3.305444 3.724109 0.000000 11 O 2.966901 2.811324 2.995837 3.335999 1.204835 12 H 3.472171 4.087878 4.314200 4.825174 1.109082 13 H 3.372025 4.642601 5.121648 5.410505 2.643316 14 H 3.849497 5.327920 5.954317 5.995318 4.619893 15 H 3.372381 4.578735 5.283340 5.043015 5.364984 16 H 2.137684 2.613111 3.350893 2.903567 4.678688 11 12 13 14 15 11 O 0.000000 12 H 2.015898 0.000000 13 H 3.839412 2.304707 0.000000 14 H 5.720961 4.653377 2.477004 0.000000 15 H 6.158832 5.874220 4.286222 2.480971 0.000000 16 H 5.019463 5.567602 4.945066 4.296732 2.482164 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 -0.981694 -1.464940 0.019258 2 6 0 -2.329380 -1.114400 0.009713 3 6 0 -2.705341 0.223297 -0.018248 4 6 0 -1.728836 1.210692 -0.030514 5 6 0 -0.370549 0.886704 -0.019977 6 6 0 -0.025947 -0.467101 -0.006380 7 7 0 1.387801 -0.903346 -0.060728 8 8 0 1.953897 -0.790810 -1.134740 9 8 0 1.849822 -1.399833 0.953469 10 6 0 0.616309 1.993656 0.041511 11 8 0 1.795421 1.860804 0.250492 12 1 0 0.168714 2.998310 -0.101290 13 1 0 -2.012668 2.257343 -0.036378 14 1 0 -3.753228 0.494989 -0.025984 15 1 0 -3.081938 -1.892945 0.022562 16 1 0 -0.675980 -2.503022 0.040233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7587940 1.0869571 0.7434349 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 579.0328257390 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= 1.36D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384967/Gau-63403.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001218 0.000122 0.000053 Ang= -0.14 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) = -550.231206832 A.U. after 12 cycles NFock= 12 Conv=0.36D-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 -0.000081034 -0.000020494 0.000017564 2 6 -0.000028373 0.000013640 -0.000085565 3 6 0.000056804 0.000009411 -0.000042165 4 6 -0.000098011 0.000009467 0.000052042 5 6 0.000066327 -0.000066410 0.000165926 6 6 0.000092608 -0.000117732 0.000036133 7 7 0.000354574 0.000661804 -0.000106026 8 8 -0.000149809 -0.000333287 0.000117851 9 8 -0.000212736 -0.000235826 -0.000099318 10 6 -0.000034474 0.000183537 0.000262901 11 8 -0.000005684 -0.000094834 -0.000199303 12 1 0.000031929 -0.000026855 -0.000093037 13 1 0.000011246 0.000017824 -0.000040921 14 1 -0.000000010 -0.000023743 0.000003602 15 1 -0.000004053 -0.000001852 -0.000001663 16 1 0.000000695 0.000025350 0.000011978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661804 RMS 0.000150895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380101 RMS 0.000083401 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 9 10 11 12 13 14 15 DE= -1.35D-06 DEPred=-1.16D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 1.0091D+00 8.8207D-02 Trust test= 1.17D+00 RLast= 2.94D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 -1 1 1 1 0 0 1 1 -1 0 0 Eigenvalues --- 0.00095 0.00721 0.01660 0.01843 0.02143 Eigenvalues --- 0.02193 0.02221 0.02237 0.02243 0.02407 Eigenvalues --- 0.02542 0.07460 0.10760 0.15664 0.15877 Eigenvalues --- 0.15985 0.16008 0.16127 0.20569 0.21919 Eigenvalues --- 0.22770 0.23662 0.23767 0.27461 0.29039 Eigenvalues --- 0.30159 0.33063 0.34203 0.35626 0.35662 Eigenvalues --- 0.35684 0.35733 0.36132 0.42787 0.44455 Eigenvalues --- 0.47206 0.47424 0.48877 0.51799 0.91523 Eigenvalues --- 0.96025 1.21524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 RFO step: Lambda=-2.60067743D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.15511 -2.00000 0.84489 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00775314 RMS(Int)= 0.00005519 Iteration 2 RMS(Cart)= 0.00005781 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63156 -0.00008 0.00011 0.00008 0.00020 2.63176 R2 2.61151 0.00004 -0.00003 0.00010 0.00007 2.61158 R3 2.04537 -0.00001 -0.00002 -0.00005 -0.00007 2.04530 R4 2.62635 0.00005 -0.00016 -0.00015 -0.00031 2.62605 R5 2.04636 0.00000 -0.00000 0.00000 -0.00000 2.04635 R6 2.62438 -0.00003 0.00016 0.00009 0.00025 2.62463 R7 2.04575 0.00000 0.00001 0.00001 0.00002 2.04577 R8 2.63887 -0.00004 -0.00008 -0.00004 -0.00012 2.63876 R9 2.04935 -0.00001 -0.00001 -0.00000 -0.00001 2.04934 R10 2.64002 0.00003 0.00013 0.00013 0.00026 2.64028 R11 2.80483 0.00000 0.00021 -0.00003 0.00017 2.80501 R12 2.79778 0.00009 -0.00019 0.00016 -0.00003 2.79775 R13 2.30410 -0.00038 0.00036 -0.00004 0.00032 2.30441 R14 2.30559 0.00031 -0.00022 0.00004 -0.00017 2.30541 R15 2.27681 0.00021 -0.00017 -0.00006 -0.00023 2.27658 R16 2.09586 -0.00003 0.00009 0.00009 0.00018 2.09604 A1 2.07993 -0.00002 0.00008 0.00010 0.00018 2.08011 A2 2.11169 0.00000 0.00003 -0.00001 0.00002 2.11171 A3 2.09154 0.00002 -0.00011 -0.00009 -0.00020 2.09134 A4 2.09927 0.00000 -0.00004 -0.00002 -0.00006 2.09921 A5 2.08461 -0.00000 -0.00000 0.00005 0.00005 2.08465 A6 2.09930 0.00000 0.00004 -0.00003 0.00001 2.09931 A7 2.08782 0.00003 0.00001 0.00001 0.00003 2.08785 A8 2.09850 -0.00001 0.00002 -0.00001 0.00001 2.09851 A9 2.09685 -0.00001 -0.00003 -0.00001 -0.00004 2.09681 A10 2.11638 -0.00001 0.00001 0.00001 0.00002 2.11640 A11 2.09695 0.00005 -0.00016 -0.00009 -0.00025 2.09670 A12 2.06978 -0.00004 0.00015 0.00008 0.00023 2.07001 A13 2.05424 -0.00001 0.00001 0.00007 0.00007 2.05432 A14 2.06463 0.00017 -0.00050 -0.00009 -0.00059 2.06404 A15 2.16314 -0.00016 0.00041 -0.00005 0.00036 2.16350 A16 2.12856 0.00002 -0.00009 -0.00017 -0.00026 2.12830 A17 2.03569 -0.00013 0.00028 -0.00011 0.00018 2.03586 A18 2.11849 0.00011 -0.00023 0.00024 0.00002 2.11851 A19 2.03587 0.00010 -0.00033 0.00011 -0.00023 2.03564 A20 2.03868 -0.00012 0.00049 -0.00001 0.00048 2.03916 A21 2.20678 0.00001 -0.00014 -0.00013 -0.00026 2.20652 A22 2.18418 -0.00012 0.00015 -0.00009 0.00006 2.18424 A23 1.98440 0.00016 -0.00031 0.00006 -0.00025 1.98415 A24 2.11434 -0.00004 0.00014 -0.00000 0.00013 2.11447 D1 -0.00578 0.00001 -0.00010 0.00020 0.00010 -0.00568 D2 3.13401 0.00001 -0.00018 0.00003 -0.00015 3.13386 D3 -3.14079 0.00001 -0.00002 0.00028 0.00027 -3.14052 D4 -0.00100 0.00001 -0.00010 0.00012 0.00002 -0.00098 D5 0.01831 -0.00001 0.00055 0.00009 0.00065 0.01896 D6 -3.09161 0.00001 0.00155 0.00143 0.00298 -3.08863 D7 -3.12979 -0.00002 0.00047 0.00001 0.00048 -3.12931 D8 0.04348 0.00000 0.00147 0.00134 0.00281 0.04629 D9 -0.00509 0.00001 -0.00025 -0.00015 -0.00040 -0.00549 D10 3.14124 0.00001 -0.00025 -0.00019 -0.00044 3.14080 D11 3.13832 0.00001 -0.00017 0.00003 -0.00014 3.13818 D12 0.00146 0.00001 -0.00016 -0.00002 -0.00019 0.00128 D13 0.00393 -0.00001 0.00016 -0.00020 -0.00004 0.00389 D14 -3.12459 -0.00001 0.00054 0.00002 0.00056 -3.12403 D15 3.14079 -0.00001 0.00015 -0.00015 -0.00000 3.14079 D16 0.01227 -0.00001 0.00053 0.00007 0.00060 0.01287 D17 0.00788 0.00001 0.00028 0.00048 0.00075 0.00864 D18 -3.08368 0.00000 0.00206 0.00196 0.00402 -3.07965 D19 3.13661 0.00001 -0.00010 0.00025 0.00016 3.13676 D20 0.04505 0.00000 0.00168 0.00174 0.00343 0.04847 D21 -0.01921 0.00000 -0.00064 -0.00042 -0.00106 -0.02027 D22 3.08922 -0.00002 -0.00167 -0.00183 -0.00350 3.08573 D23 3.06928 0.00002 -0.00256 -0.00200 -0.00456 3.06472 D24 -0.10547 -0.00000 -0.00359 -0.00341 -0.00700 -0.11247 D25 2.94370 -0.00005 -0.00592 -0.00746 -0.01338 2.93031 D26 -0.17335 0.00002 -0.00505 -0.00602 -0.01108 -0.18443 D27 -0.14450 -0.00007 -0.00400 -0.00588 -0.00988 -0.15438 D28 3.02164 0.00001 -0.00314 -0.00444 -0.00758 3.01406 D29 1.82772 -0.00006 0.00913 0.00929 0.01842 1.84614 D30 -1.25267 0.00010 0.00883 0.00970 0.01853 -1.23414 D31 -1.28239 -0.00004 0.01011 0.01062 0.02074 -1.26166 D32 1.92040 0.00012 0.00982 0.01103 0.02085 1.94125 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.033616 0.001800 NO RMS Displacement 0.007753 0.001200 NO Predicted change in Energy=-1.266736D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016321 0.079294 -0.009915 2 6 0 0.010824 0.036540 1.382082 3 6 0 1.206990 -0.037927 2.085468 4 6 0 2.409882 -0.076187 1.392203 5 6 0 2.443597 -0.036627 -0.003201 6 6 0 1.224666 0.053577 -0.680090 7 7 0 1.168643 0.171377 -2.154839 8 8 0 1.510539 1.240591 -2.631213 9 8 0 0.723530 -0.785276 -2.767228 10 6 0 3.759598 -0.162006 -0.678257 11 8 0 3.919037 -0.351088 -1.857309 12 1 0 4.623705 -0.092049 0.013623 13 1 0 3.347339 -0.150749 1.932271 14 1 0 1.201992 -0.070385 3.167543 15 1 0 -0.933301 0.063750 1.911727 16 1 0 -0.908341 0.138342 -0.569334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392665 0.000000 3 C 2.412896 1.389643 0.000000 4 C 2.778353 2.401726 1.388895 0.000000 5 C 2.430052 2.800490 2.427289 1.396371 0.000000 6 C 1.381989 2.392960 2.767127 2.390810 1.397178 7 N 2.436601 3.724049 4.245642 3.766095 2.509645 8 O 3.233032 4.450328 4.896307 4.327886 3.067300 9 O 2.974962 4.289535 4.933652 4.543948 3.340502 10 C 3.810122 4.282257 3.764224 2.473035 1.484345 11 O 4.339272 5.090976 4.795702 3.593389 2.390298 12 H 4.610630 4.813303 3.996175 2.608016 2.180878 13 H 3.862731 3.386756 2.148789 1.084463 2.139118 14 H 3.394770 2.148996 1.082573 2.147292 3.405339 15 H 2.143533 1.082883 2.149737 3.386202 3.883357 16 H 1.082328 2.159456 3.399068 3.860603 3.403910 6 7 8 9 10 6 C 0.000000 7 N 1.480507 0.000000 8 O 2.301653 1.219443 0.000000 9 O 2.304552 1.219973 2.177618 0.000000 10 C 2.544083 3.000748 3.292352 3.737644 0.000000 11 O 2.968035 2.815343 2.988851 3.350782 1.204714 12 H 3.472162 4.087674 4.296847 4.839945 1.109177 13 H 3.372228 4.642731 5.112245 5.419621 2.642904 14 H 3.849695 5.327974 5.953102 5.996791 4.619515 15 H 3.372601 4.578942 5.291088 5.035728 5.364912 16 H 2.137562 2.613193 3.364116 2.889085 4.678860 11 12 13 14 15 11 O 0.000000 12 H 2.015948 0.000000 13 H 3.837693 2.305161 0.000000 14 H 5.719288 4.653579 2.476866 0.000000 15 H 6.158157 5.874299 4.286060 2.480835 0.000000 16 H 5.020159 5.567446 4.944938 4.296664 2.482307 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 -0.981508 -1.464997 0.021003 2 6 0 -2.329265 -1.114332 0.011005 3 6 0 -2.704991 0.223208 -0.019402 4 6 0 -1.728281 1.210567 -0.033188 5 6 0 -0.370086 0.886490 -0.021713 6 6 0 -0.025470 -0.467437 -0.006524 7 7 0 1.388071 -0.903874 -0.064203 8 8 0 1.957506 -0.772532 -1.134499 9 8 0 1.846920 -1.418951 0.942020 10 6 0 0.616167 1.993900 0.043314 11 8 0 1.792745 1.862555 0.266357 12 1 0 0.169628 2.997724 -0.109047 13 1 0 -2.012258 2.257163 -0.040439 14 1 0 -3.752845 0.495043 -0.027901 15 1 0 -3.081921 -1.892756 0.025188 16 1 0 -0.675871 -2.503028 0.043627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7568695 1.0878132 0.7430320 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 579.0104498572 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= 1.36D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384967/Gau-63403.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001969 0.000246 -0.000072 Ang= -0.23 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) = -550.231209288 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 -0.000072257 -0.000049605 0.000019250 2 6 -0.000080275 0.000020845 -0.000168797 3 6 0.000137094 0.000026573 -0.000033472 4 6 -0.000143500 0.000018611 0.000062015 5 6 0.000007542 -0.000064971 0.000161978 6 6 0.000093560 -0.000118175 0.000110349 7 7 0.000471723 0.000969749 -0.000035815 8 8 -0.000201339 -0.000456406 0.000161987 9 8 -0.000282773 -0.000400233 -0.000165324 10 6 0.000032979 0.000146196 0.000400227 11 8 0.000009939 -0.000088715 -0.000298864 12 1 0.000011157 -0.000009971 -0.000140108 13 1 0.000024207 0.000004334 -0.000061418 14 1 0.000006202 -0.000033546 -0.000000259 15 1 -0.000008070 0.000003220 -0.000010079 16 1 -0.000006187 0.000032094 -0.000001670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000969749 RMS 0.000212505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520483 RMS 0.000113715 Search for a local minimum. Step number 16 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 6 7 8 9 10 11 12 13 14 15 16 DE= -2.46D-06 DEPred=-1.27D-06 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-02 DXNew= 1.0091D+00 1.3866D-01 Trust test= 1.94D+00 RLast= 4.62D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 1 -1 1 1 1 0 0 1 1 -1 0 0 Eigenvalues --- 0.00042 0.00701 0.01665 0.01832 0.02146 Eigenvalues --- 0.02187 0.02221 0.02235 0.02244 0.02409 Eigenvalues --- 0.02543 0.07476 0.10540 0.15508 0.15840 Eigenvalues --- 0.16002 0.16008 0.16190 0.20393 0.21918 Eigenvalues --- 0.22246 0.22972 0.23851 0.26963 0.28919 Eigenvalues --- 0.29535 0.33163 0.34864 0.35631 0.35664 Eigenvalues --- 0.35694 0.35792 0.36541 0.42797 0.44570 Eigenvalues --- 0.47263 0.47466 0.48903 0.54103 0.91291 Eigenvalues --- 0.96671 1.48848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.54249674D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.76480 -0.23520 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01702759 RMS(Int)= 0.00026695 Iteration 2 RMS(Cart)= 0.00028022 RMS(Int)= 0.00000354 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63176 -0.00014 0.00044 -0.00016 0.00028 2.63204 R2 2.61158 -0.00001 0.00012 0.00000 0.00012 2.61170 R3 2.04530 0.00001 -0.00015 0.00001 -0.00013 2.04517 R4 2.62605 0.00012 -0.00067 0.00019 -0.00048 2.62557 R5 2.04635 0.00000 -0.00001 0.00000 -0.00001 2.04634 R6 2.62463 -0.00006 0.00056 -0.00011 0.00045 2.62509 R7 2.04577 0.00000 0.00004 -0.00000 0.00003 2.04580 R8 2.63876 -0.00007 -0.00025 -0.00005 -0.00030 2.63846 R9 2.04934 -0.00001 -0.00002 0.00000 -0.00002 2.04932 R10 2.64028 -0.00000 0.00055 -0.00010 0.00045 2.64074 R11 2.80501 0.00006 0.00040 0.00006 0.00046 2.80547 R12 2.79775 0.00005 -0.00015 0.00008 -0.00007 2.79768 R13 2.30441 -0.00052 0.00079 -0.00046 0.00033 2.30474 R14 2.30541 0.00050 -0.00044 0.00046 0.00002 2.30543 R15 2.27658 0.00031 -0.00053 0.00019 -0.00033 2.27625 R16 2.09604 -0.00008 0.00039 -0.00018 0.00021 2.09625 A1 2.08011 -0.00005 0.00039 -0.00011 0.00028 2.08039 A2 2.11171 0.00002 0.00006 0.00014 0.00019 2.11190 A3 2.09134 0.00003 -0.00045 -0.00002 -0.00047 2.09086 A4 2.09921 -0.00001 -0.00013 -0.00003 -0.00016 2.09905 A5 2.08465 -0.00001 0.00009 0.00002 0.00011 2.08477 A6 2.09931 0.00002 0.00004 0.00001 0.00005 2.09936 A7 2.08785 0.00003 0.00006 0.00006 0.00011 2.08796 A8 2.09851 -0.00001 0.00003 -0.00001 0.00002 2.09853 A9 2.09681 -0.00002 -0.00009 -0.00005 -0.00013 2.09668 A10 2.11640 -0.00002 0.00004 -0.00003 0.00001 2.11641 A11 2.09670 0.00008 -0.00058 0.00024 -0.00034 2.09636 A12 2.07001 -0.00006 0.00052 -0.00021 0.00031 2.07032 A13 2.05432 -0.00003 0.00016 -0.00007 0.00008 2.05439 A14 2.06404 0.00018 -0.00137 0.00033 -0.00106 2.06298 A15 2.16350 -0.00015 0.00087 -0.00026 0.00059 2.16409 A16 2.12830 0.00008 -0.00055 0.00019 -0.00036 2.12794 A17 2.03586 -0.00018 0.00048 -0.00051 -0.00004 2.03582 A18 2.11851 0.00010 -0.00007 0.00032 0.00024 2.11875 A19 2.03564 0.00014 -0.00057 0.00059 0.00002 2.03566 A20 2.03916 -0.00018 0.00116 -0.00064 0.00053 2.03969 A21 2.20652 0.00003 -0.00060 0.00002 -0.00058 2.20594 A22 2.18424 -0.00013 0.00017 -0.00034 -0.00017 2.18408 A23 1.98415 0.00018 -0.00062 0.00057 -0.00006 1.98410 A24 2.11447 -0.00006 0.00034 -0.00022 0.00011 2.11459 D1 -0.00568 -0.00000 0.00014 -0.00012 0.00003 -0.00565 D2 3.13386 0.00000 -0.00039 -0.00011 -0.00050 3.13336 D3 -3.14052 0.00001 0.00047 0.00020 0.00068 -3.13984 D4 -0.00098 0.00002 -0.00006 0.00021 0.00015 -0.00083 D5 0.01896 -0.00000 0.00154 0.00007 0.00161 0.02057 D6 -3.08863 0.00001 0.00640 0.00006 0.00646 -3.08217 D7 -3.12931 -0.00002 0.00121 -0.00024 0.00097 -3.12834 D8 0.04629 -0.00001 0.00608 -0.00026 0.00582 0.05211 D9 -0.00549 0.00001 -0.00093 0.00011 -0.00082 -0.00630 D10 3.14080 0.00001 -0.00099 0.00038 -0.00061 3.14019 D11 3.13818 0.00001 -0.00039 0.00010 -0.00029 3.13789 D12 0.00128 0.00001 -0.00045 0.00037 -0.00008 0.00120 D13 0.00389 -0.00001 0.00005 -0.00005 0.00000 0.00389 D14 -3.12403 -0.00000 0.00136 0.00008 0.00144 -3.12259 D15 3.14079 -0.00002 0.00012 -0.00032 -0.00021 3.14059 D16 0.01287 -0.00001 0.00143 -0.00019 0.00123 0.01411 D17 0.00864 0.00001 0.00155 0.00000 0.00155 0.01019 D18 -3.07965 -0.00000 0.00877 -0.00002 0.00874 -3.07091 D19 3.13676 0.00000 0.00025 -0.00012 0.00013 3.13689 D20 0.04847 -0.00001 0.00747 -0.00015 0.00732 0.05579 D21 -0.02027 -0.00000 -0.00236 -0.00002 -0.00237 -0.02264 D22 3.08573 -0.00002 -0.00744 -0.00002 -0.00746 3.07827 D23 3.06472 0.00002 -0.01010 0.00003 -0.01007 3.05464 D24 -0.11247 0.00000 -0.01518 0.00002 -0.01516 -0.12763 D25 2.93031 -0.00003 -0.02876 -0.00112 -0.02988 2.90043 D26 -0.18443 -0.00000 -0.02393 -0.00150 -0.02543 -0.20986 D27 -0.15438 -0.00004 -0.02102 -0.00115 -0.02218 -0.17656 D28 3.01406 -0.00002 -0.01620 -0.00153 -0.01773 2.99633 D29 1.84614 -0.00006 0.03970 0.00070 0.04040 1.88654 D30 -1.23414 0.00009 0.03977 0.00112 0.04089 -1.19324 D31 -1.26166 -0.00005 0.04454 0.00069 0.04523 -1.21642 D32 1.94125 0.00010 0.04462 0.00111 0.04573 1.98698 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.073625 0.001800 NO RMS Displacement 0.017026 0.001200 NO Predicted change in Energy=-2.780879D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015999 0.071657 -0.010351 2 6 0 0.010660 0.029778 1.381824 3 6 0 1.207086 -0.037321 2.085009 4 6 0 2.410358 -0.070087 1.391640 5 6 0 2.443842 -0.032241 -0.003659 6 6 0 1.224384 0.052452 -0.680804 7 7 0 1.167821 0.177485 -2.154899 8 8 0 1.548120 1.234904 -2.628923 9 8 0 0.684569 -0.759054 -2.769489 10 6 0 3.760157 -0.162993 -0.677619 11 8 0 3.919351 -0.383079 -1.851130 12 1 0 4.624613 -0.069548 0.011227 13 1 0 3.347952 -0.140252 1.932039 14 1 0 1.202424 -0.068540 3.167140 15 1 0 -0.933554 0.052380 1.911514 16 1 0 -0.908759 0.125635 -0.569986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392815 0.000000 3 C 2.412695 1.389390 0.000000 4 C 2.778241 2.401794 1.389135 0.000000 5 C 2.430075 2.800676 2.427370 1.396214 0.000000 6 C 1.382053 2.393340 2.767324 2.390936 1.397418 7 N 2.436592 3.724144 4.245528 3.766050 2.509990 8 O 3.249224 4.461189 4.894488 4.314091 3.049588 9 O 2.958025 4.278997 4.935593 4.557194 3.357546 10 C 3.810384 4.282195 3.763785 2.472332 1.484588 11 O 4.339517 5.089235 4.792612 3.590346 2.390264 12 H 4.610828 4.814246 3.997638 2.609304 2.181141 13 H 3.862602 3.386615 2.148791 1.084452 2.139160 14 H 3.394659 2.148795 1.082591 2.147441 3.405349 15 H 2.143733 1.082877 2.149532 3.386298 3.883536 16 H 1.082257 2.159649 3.398875 3.860417 3.403760 6 7 8 9 10 6 C 0.000000 7 N 1.480469 0.000000 8 O 2.301775 1.219615 0.000000 9 O 2.304896 1.219983 2.177464 0.000000 10 C 2.544911 3.003080 3.264170 3.767022 0.000000 11 O 2.970218 2.824434 2.974149 3.383571 1.204537 12 H 3.472081 4.086874 4.258731 4.871524 1.109290 13 H 3.372480 4.642950 5.092427 5.438831 2.642110 14 H 3.849908 5.327835 5.950867 5.999045 4.618776 15 H 3.372953 4.578990 5.307791 5.018819 5.364785 16 H 2.137273 2.612819 3.392043 2.856428 4.679067 11 12 13 14 15 11 O 0.000000 12 H 2.015954 0.000000 13 H 3.833775 2.307462 0.000000 14 H 5.715213 4.655230 2.476672 0.000000 15 H 6.156120 5.875303 4.285886 2.480649 0.000000 16 H 5.021032 5.567235 4.944735 4.296615 2.482705 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 -0.980773 -1.465037 0.025040 2 6 0 -2.328668 -1.114333 0.013963 3 6 0 -2.704075 0.222896 -0.021994 4 6 0 -1.727127 1.210303 -0.039277 5 6 0 -0.369107 0.886247 -0.025846 6 6 0 -0.024388 -0.467854 -0.006966 7 7 0 1.388598 -0.904958 -0.071753 8 8 0 1.965887 -0.733479 -1.132316 9 8 0 1.839756 -1.460290 0.916387 10 6 0 0.615929 1.994602 0.046663 11 8 0 1.786338 1.866394 0.300857 12 1 0 0.172898 2.996513 -0.127757 13 1 0 -2.011380 2.256789 -0.049514 14 1 0 -3.751889 0.494908 -0.031901 15 1 0 -3.081429 -1.892585 0.031176 16 1 0 -0.674984 -2.502862 0.051339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7523472 1.0899684 0.7421505 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 578.9713060557 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= 1.38D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384967/Gau-63403.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999991 -0.004177 0.000588 -0.000162 Ang= -0.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -550.231212307 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050569 -0.000073122 0.000042847 2 6 -0.000149165 0.000023531 -0.000271993 3 6 0.000235722 0.000047967 -0.000015444 4 6 -0.000182866 0.000033786 0.000064365 5 6 -0.000101806 -0.000078500 0.000128629 6 6 0.000058386 -0.000095536 0.000185371 7 7 0.000619061 0.001261637 0.000105499 8 8 -0.000259597 -0.000553587 0.000196455 9 8 -0.000366799 -0.000595380 -0.000257862 10 6 0.000159841 0.000110120 0.000527481 11 8 0.000033903 -0.000075774 -0.000388691 12 1 -0.000027142 0.000001767 -0.000187090 13 1 0.000039377 -0.000016984 -0.000081785 14 1 0.000014424 -0.000042580 -0.000005268 15 1 -0.000012656 0.000010180 -0.000020932 16 1 -0.000010113 0.000042476 -0.000021584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001261637 RMS 0.000279905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000732876 RMS 0.000148082 Search for a local minimum. Step number 17 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 6 7 8 9 10 11 12 13 14 15 16 17 DE= -3.02D-06 DEPred=-2.78D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.0091D+00 3.0596D-01 Trust test= 1.09D+00 RLast= 1.02D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 1 1 -1 1 1 1 0 0 1 1 -1 0 0 Eigenvalues --- 0.00045 0.00692 0.01671 0.01826 0.02156 Eigenvalues --- 0.02181 0.02221 0.02234 0.02246 0.02422 Eigenvalues --- 0.02539 0.07484 0.10415 0.15372 0.15821 Eigenvalues --- 0.16004 0.16019 0.16342 0.19652 0.20735 Eigenvalues --- 0.21929 0.22893 0.23875 0.26179 0.28929 Eigenvalues --- 0.29263 0.33181 0.34749 0.35633 0.35665 Eigenvalues --- 0.35695 0.35845 0.36546 0.42797 0.44649 Eigenvalues --- 0.47276 0.47520 0.48919 0.54202 0.89483 Eigenvalues --- 0.96732 1.29319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.00540802D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.13239 -0.13239 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00227921 RMS(Int)= 0.00000514 Iteration 2 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63204 -0.00021 0.00004 -0.00018 -0.00014 2.63190 R2 2.61170 -0.00008 0.00002 0.00008 0.00010 2.61180 R3 2.04517 0.00002 -0.00002 -0.00001 -0.00002 2.04515 R4 2.62557 0.00022 -0.00006 0.00016 0.00009 2.62566 R5 2.04634 0.00000 -0.00000 0.00000 0.00000 2.04634 R6 2.62509 -0.00009 0.00006 -0.00012 -0.00006 2.62502 R7 2.04580 -0.00000 0.00000 0.00000 0.00001 2.04581 R8 2.63846 -0.00012 -0.00004 -0.00002 -0.00006 2.63841 R9 2.04932 -0.00001 -0.00000 -0.00000 -0.00001 2.04931 R10 2.64074 -0.00004 0.00006 -0.00007 -0.00001 2.64072 R11 2.80547 0.00017 0.00006 -0.00003 0.00003 2.80549 R12 2.79768 -0.00003 -0.00001 0.00021 0.00020 2.79788 R13 2.30474 -0.00064 0.00004 -0.00058 -0.00053 2.30421 R14 2.30543 0.00073 0.00000 0.00050 0.00050 2.30594 R15 2.27625 0.00040 -0.00004 0.00018 0.00014 2.27638 R16 2.09625 -0.00014 0.00003 -0.00011 -0.00009 2.09617 A1 2.08039 -0.00007 0.00004 -0.00007 -0.00003 2.08036 A2 2.11190 0.00005 0.00003 0.00009 0.00011 2.11202 A3 2.09086 0.00002 -0.00006 -0.00002 -0.00008 2.09078 A4 2.09905 -0.00003 -0.00002 -0.00003 -0.00005 2.09900 A5 2.08477 -0.00001 0.00002 0.00004 0.00006 2.08482 A6 2.09936 0.00004 0.00001 -0.00001 -0.00000 2.09936 A7 2.08796 0.00002 0.00002 0.00006 0.00008 2.08804 A8 2.09853 0.00000 0.00000 -0.00004 -0.00003 2.09850 A9 2.09668 -0.00003 -0.00002 -0.00003 -0.00005 2.09663 A10 2.11641 -0.00002 0.00000 -0.00002 -0.00002 2.11639 A11 2.09636 0.00010 -0.00004 0.00022 0.00018 2.09654 A12 2.07032 -0.00008 0.00004 -0.00020 -0.00016 2.07016 A13 2.05439 -0.00006 0.00001 -0.00005 -0.00004 2.05435 A14 2.06298 0.00014 -0.00014 0.00039 0.00025 2.06323 A15 2.16409 -0.00008 0.00008 -0.00031 -0.00024 2.16386 A16 2.12794 0.00015 -0.00005 0.00011 0.00006 2.12800 A17 2.03582 -0.00023 -0.00001 -0.00066 -0.00067 2.03516 A18 2.11875 0.00008 0.00003 0.00055 0.00058 2.11933 A19 2.03566 0.00019 0.00000 0.00074 0.00075 2.03641 A20 2.03969 -0.00024 0.00007 -0.00086 -0.00079 2.03891 A21 2.20594 0.00005 -0.00008 0.00007 -0.00001 2.20593 A22 2.18408 -0.00012 -0.00002 -0.00029 -0.00031 2.18376 A23 1.98410 0.00019 -0.00001 0.00055 0.00055 1.98464 A24 2.11459 -0.00007 0.00002 -0.00026 -0.00024 2.11434 D1 -0.00565 -0.00001 0.00000 0.00005 0.00006 -0.00560 D2 3.13336 -0.00001 -0.00007 0.00004 -0.00003 3.13333 D3 -3.13984 0.00002 0.00009 0.00035 0.00044 -3.13940 D4 -0.00083 0.00002 0.00002 0.00033 0.00035 -0.00047 D5 0.02057 0.00000 0.00021 -0.00021 -0.00000 0.02057 D6 -3.08217 0.00000 0.00086 -0.00019 0.00066 -3.08151 D7 -3.12834 -0.00002 0.00013 -0.00051 -0.00038 -3.12872 D8 0.05211 -0.00002 0.00077 -0.00048 0.00029 0.05239 D9 -0.00630 0.00001 -0.00011 0.00015 0.00004 -0.00626 D10 3.14019 0.00002 -0.00008 0.00035 0.00027 3.14046 D11 3.13789 0.00001 -0.00004 0.00017 0.00013 3.13802 D12 0.00120 0.00002 -0.00001 0.00036 0.00035 0.00155 D13 0.00389 -0.00000 0.00000 -0.00020 -0.00020 0.00370 D14 -3.12259 0.00001 0.00019 -0.00025 -0.00006 -3.12265 D15 3.14059 -0.00002 -0.00003 -0.00040 -0.00042 3.14017 D16 0.01411 -0.00001 0.00016 -0.00045 -0.00029 0.01382 D17 0.01019 -0.00000 0.00021 0.00004 0.00024 0.01043 D18 -3.07091 -0.00002 0.00116 -0.00038 0.00078 -3.07014 D19 3.13689 -0.00001 0.00002 0.00010 0.00012 3.13701 D20 0.05579 -0.00002 0.00097 -0.00032 0.00065 0.05644 D21 -0.02264 -0.00000 -0.00031 0.00017 -0.00015 -0.02279 D22 3.07827 -0.00000 -0.00099 0.00011 -0.00087 3.07740 D23 3.05464 0.00002 -0.00133 0.00064 -0.00069 3.05395 D24 -0.12763 0.00002 -0.00201 0.00059 -0.00142 -0.12905 D25 2.90043 0.00001 -0.00396 -0.00013 -0.00409 2.89635 D26 -0.20986 -0.00002 -0.00337 -0.00033 -0.00370 -0.21356 D27 -0.17656 -0.00001 -0.00294 -0.00059 -0.00353 -0.18008 D28 2.99633 -0.00004 -0.00235 -0.00079 -0.00314 2.99320 D29 1.88654 -0.00005 0.00535 -0.00043 0.00492 1.89146 D30 -1.19324 0.00007 0.00541 0.00027 0.00569 -1.18755 D31 -1.21642 -0.00006 0.00599 -0.00039 0.00560 -1.21082 D32 1.98698 0.00006 0.00605 0.00031 0.00636 1.99334 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.011425 0.001800 NO RMS Displacement 0.002279 0.001200 NO Predicted change in Energy=-1.002870D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016241 0.070918 -0.010576 2 6 0 0.010597 0.028990 1.381521 3 6 0 1.206972 -0.037519 2.084947 4 6 0 2.410416 -0.069592 1.391909 5 6 0 2.444211 -0.031866 -0.003356 6 6 0 1.224857 0.052287 -0.680739 7 7 0 1.167688 0.178285 -2.154837 8 8 0 1.552309 1.233570 -2.629404 9 8 0 0.678523 -0.755993 -2.768720 10 6 0 3.760505 -0.162831 -0.677352 11 8 0 3.919264 -0.386979 -1.850229 12 1 0 4.625400 -0.065844 0.010379 13 1 0 3.348002 -0.139230 1.932381 14 1 0 1.202084 -0.069028 3.167071 15 1 0 -0.933721 0.051165 1.911047 16 1 0 -0.908325 0.124845 -0.570511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392741 0.000000 3 C 2.412637 1.389440 0.000000 4 C 2.778270 2.401865 1.389103 0.000000 5 C 2.430156 2.800726 2.427304 1.396184 0.000000 6 C 1.382106 2.393300 2.767202 2.390873 1.397410 7 N 2.436229 3.723839 4.245454 3.766327 2.510487 8 O 3.251080 4.462669 4.894898 4.313413 3.048433 9 O 2.954615 4.276309 4.934931 4.558665 3.359948 10 C 3.810347 4.282237 3.763845 2.472503 1.484604 11 O 4.339076 5.088704 4.792104 3.590099 2.390151 12 H 4.611236 4.815125 3.998786 2.610516 2.181496 13 H 3.862626 3.386741 2.148868 1.084448 2.139028 14 H 3.394592 2.148822 1.082594 2.147386 3.405271 15 H 2.143701 1.082879 2.149575 3.386346 3.883589 16 H 1.082245 2.159638 3.398867 3.860432 3.403780 6 7 8 9 10 6 C 0.000000 7 N 1.480577 0.000000 8 O 2.302162 1.219333 0.000000 9 O 2.304660 1.220250 2.177446 0.000000 10 C 2.544759 3.003668 3.261375 3.771508 0.000000 11 O 2.969931 2.825505 2.972501 3.388539 1.204611 12 H 3.472074 4.086996 4.254505 4.876222 1.109245 13 H 3.372361 4.643267 5.091068 5.441219 2.642237 14 H 3.849790 5.327762 5.951348 5.998304 4.618864 15 H 3.372953 4.578590 5.309813 5.015082 5.364826 16 H 2.137259 2.612044 3.394559 2.850628 4.678904 11 12 13 14 15 11 O 0.000000 12 H 2.015842 0.000000 13 H 3.833517 2.308944 0.000000 14 H 5.714670 4.656588 2.476763 0.000000 15 H 6.155536 5.876228 4.286007 2.480667 0.000000 16 H 5.020483 5.567397 4.944746 4.296618 2.482781 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 -0.980007 -1.464997 0.025125 2 6 0 -2.327987 -1.114921 0.014036 3 6 0 -2.703941 0.222197 -0.022255 4 6 0 -1.727488 1.210041 -0.039907 5 6 0 -0.369348 0.886622 -0.026286 6 6 0 -0.024065 -0.467324 -0.007134 7 7 0 1.388902 -0.904730 -0.072772 8 8 0 1.967863 -0.728687 -1.131350 9 8 0 1.837925 -1.465868 0.913388 10 6 0 0.615439 1.995180 0.046813 11 8 0 1.785039 1.867220 0.305175 12 1 0 0.173455 2.996915 -0.130949 13 1 0 -2.012050 2.256435 -0.050467 14 1 0 -3.751877 0.493762 -0.031923 15 1 0 -3.080441 -1.893468 0.031416 16 1 0 -0.673636 -2.502642 0.051274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7514331 1.0903973 0.7420181 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 578.9636821543 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= 1.38D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384967/Gau-63403.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000526 0.000140 -0.000104 Ang= -0.06 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) = -550.231213890 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 -0.000012663 -0.000052506 0.000041046 2 6 -0.000120917 0.000017822 -0.000214473 3 6 0.000193336 0.000032451 0.000004227 4 6 -0.000133143 0.000032621 0.000044628 5 6 -0.000119030 -0.000051776 0.000060050 6 6 -0.000006149 -0.000029506 0.000134715 7 7 0.000404595 0.000802297 0.000175660 8 8 -0.000143192 -0.000331973 0.000121718 9 8 -0.000246622 -0.000426051 -0.000215685 10 6 0.000181481 0.000071630 0.000386282 11 8 0.000020919 -0.000050961 -0.000287647 12 1 -0.000044042 0.000003722 -0.000143800 13 1 0.000030749 -0.000024553 -0.000059974 14 1 0.000013819 -0.000028763 -0.000005359 15 1 -0.000010007 0.000009474 -0.000019232 16 1 -0.000009134 0.000026071 -0.000022155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802297 RMS 0.000190427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534196 RMS 0.000102351 Search for a local minimum. Step number 18 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 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.58D-06 DEPred=-1.00D-06 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 1.0091D+00 4.1371D-02 Trust test= 1.58D+00 RLast= 1.38D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 1 0 0 1 1 -1 0 0 Eigenvalues --- 0.00046 0.00684 0.01645 0.01815 0.02156 Eigenvalues --- 0.02203 0.02222 0.02226 0.02241 0.02441 Eigenvalues --- 0.02537 0.07480 0.10332 0.14556 0.15752 Eigenvalues --- 0.15990 0.16010 0.16279 0.18695 0.20574 Eigenvalues --- 0.21928 0.22827 0.23788 0.25467 0.29022 Eigenvalues --- 0.29784 0.33218 0.34242 0.35634 0.35665 Eigenvalues --- 0.35698 0.35876 0.36345 0.42793 0.44881 Eigenvalues --- 0.47313 0.47520 0.48727 0.51248 0.78388 Eigenvalues --- 0.94737 0.99902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.09600752D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.62564 -1.68695 0.06131 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00270217 RMS(Int)= 0.00000726 Iteration 2 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63190 -0.00016 -0.00025 -0.00009 -0.00034 2.63156 R2 2.61180 -0.00008 0.00016 -0.00017 -0.00002 2.61179 R3 2.04515 0.00002 -0.00003 0.00004 0.00001 2.04516 R4 2.62566 0.00018 0.00018 0.00018 0.00036 2.62602 R5 2.04634 -0.00000 0.00000 -0.00001 -0.00000 2.04634 R6 2.62502 -0.00007 -0.00013 -0.00005 -0.00017 2.62485 R7 2.04581 -0.00000 0.00001 -0.00001 -0.00000 2.04580 R8 2.63841 -0.00009 -0.00007 -0.00007 -0.00014 2.63827 R9 2.04931 -0.00000 -0.00001 0.00001 0.00000 2.04931 R10 2.64072 -0.00006 -0.00005 -0.00010 -0.00015 2.64057 R11 2.80549 0.00016 0.00002 0.00035 0.00037 2.80587 R12 2.79788 -0.00008 0.00033 -0.00039 -0.00005 2.79783 R13 2.30421 -0.00038 -0.00089 0.00013 -0.00076 2.30345 R14 2.30594 0.00053 0.00082 0.00010 0.00092 2.30686 R15 2.27638 0.00029 0.00025 0.00007 0.00031 2.27670 R16 2.09617 -0.00012 -0.00015 -0.00023 -0.00039 2.09578 A1 2.08036 -0.00006 -0.00006 -0.00010 -0.00017 2.08019 A2 2.11202 0.00004 0.00017 0.00012 0.00029 2.11230 A3 2.09078 0.00001 -0.00011 -0.00001 -0.00012 2.09066 A4 2.09900 -0.00002 -0.00008 0.00000 -0.00007 2.09893 A5 2.08482 -0.00001 0.00008 -0.00009 -0.00000 2.08482 A6 2.09936 0.00003 -0.00001 0.00008 0.00007 2.09943 A7 2.08804 0.00001 0.00012 -0.00002 0.00010 2.08814 A8 2.09850 0.00001 -0.00005 0.00007 0.00001 2.09851 A9 2.09663 -0.00002 -0.00007 -0.00004 -0.00011 2.09652 A10 2.11639 -0.00001 -0.00003 -0.00000 -0.00003 2.11636 A11 2.09654 0.00008 0.00031 0.00011 0.00042 2.09696 A12 2.07016 -0.00006 -0.00028 -0.00012 -0.00040 2.06976 A13 2.05435 -0.00004 -0.00007 -0.00008 -0.00015 2.05420 A14 2.06323 0.00008 0.00047 -0.00008 0.00039 2.06362 A15 2.16386 -0.00004 -0.00042 0.00017 -0.00025 2.16361 A16 2.12800 0.00013 0.00012 0.00020 0.00032 2.12833 A17 2.03516 -0.00011 -0.00108 0.00038 -0.00071 2.03445 A18 2.11933 -0.00002 0.00093 -0.00057 0.00036 2.11969 A19 2.03641 0.00009 0.00121 -0.00031 0.00090 2.03731 A20 2.03891 -0.00012 -0.00131 0.00040 -0.00091 2.03799 A21 2.20593 0.00002 0.00002 -0.00005 -0.00003 2.20590 A22 2.18376 -0.00008 -0.00050 -0.00001 -0.00051 2.18326 A23 1.98464 0.00013 0.00089 -0.00002 0.00087 1.98551 A24 2.11434 -0.00004 -0.00040 0.00004 -0.00037 2.11398 D1 -0.00560 -0.00001 0.00009 -0.00030 -0.00021 -0.00581 D2 3.13333 -0.00001 -0.00002 -0.00020 -0.00021 3.13312 D3 -3.13940 0.00001 0.00067 -0.00017 0.00051 -3.13890 D4 -0.00047 0.00001 0.00057 -0.00006 0.00050 0.00003 D5 0.02057 0.00000 -0.00010 0.00024 0.00014 0.02070 D6 -3.08151 0.00000 0.00068 0.00011 0.00080 -3.08071 D7 -3.12872 -0.00001 -0.00068 0.00010 -0.00057 -3.12929 D8 0.05239 -0.00001 0.00011 -0.00002 0.00009 0.05248 D9 -0.00626 0.00001 0.00012 0.00015 0.00027 -0.00600 D10 3.14046 0.00002 0.00047 0.00028 0.00076 3.14121 D11 3.13802 0.00000 0.00022 0.00005 0.00027 3.13829 D12 0.00155 0.00002 0.00058 0.00018 0.00076 0.00231 D13 0.00370 -0.00000 -0.00032 0.00008 -0.00024 0.00345 D14 -3.12265 0.00001 -0.00019 0.00047 0.00028 -3.12238 D15 3.14017 -0.00001 -0.00067 -0.00006 -0.00073 3.13943 D16 0.01382 -0.00000 -0.00055 0.00034 -0.00021 0.01361 D17 0.01043 -0.00000 0.00030 -0.00015 0.00016 0.01059 D18 -3.07014 -0.00002 0.00072 -0.00048 0.00024 -3.06989 D19 3.13701 -0.00001 0.00018 -0.00053 -0.00035 3.13666 D20 0.05644 -0.00002 0.00060 -0.00087 -0.00026 0.05617 D21 -0.02279 0.00000 -0.00009 -0.00002 -0.00011 -0.02289 D22 3.07740 0.00000 -0.00096 0.00014 -0.00083 3.07657 D23 3.05395 0.00002 -0.00051 0.00034 -0.00017 3.05378 D24 -0.12905 0.00002 -0.00138 0.00049 -0.00089 -0.12994 D25 2.89635 0.00001 -0.00481 -0.00033 -0.00514 2.89120 D26 -0.21356 -0.00002 -0.00445 -0.00052 -0.00497 -0.21853 D27 -0.18008 -0.00000 -0.00438 -0.00068 -0.00506 -0.18514 D28 2.99320 -0.00003 -0.00401 -0.00087 -0.00489 2.98831 D29 1.89146 -0.00002 0.00553 0.00015 0.00567 1.89714 D30 -1.18755 0.00003 0.00674 -0.00042 0.00632 -1.18123 D31 -1.21082 -0.00002 0.00633 0.00001 0.00633 -1.20449 D32 1.99334 0.00002 0.00754 -0.00056 0.00698 2.00032 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.012438 0.001800 NO RMS Displacement 0.002702 0.001200 NO Predicted change in Energy=-1.047767D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016374 0.070184 -0.010790 2 6 0 0.010373 0.028368 1.381131 3 6 0 1.206791 -0.037816 2.084888 4 6 0 2.410377 -0.069338 1.392255 5 6 0 2.444524 -0.031677 -0.002929 6 6 0 1.225285 0.052029 -0.680414 7 7 0 1.167735 0.178987 -2.154387 8 8 0 1.557493 1.231617 -2.629626 9 8 0 0.671941 -0.752904 -2.767551 10 6 0 3.760937 -0.162318 -0.677186 11 8 0 3.919015 -0.391456 -1.849361 12 1 0 4.626416 -0.060271 0.008746 13 1 0 3.348043 -0.138965 1.932591 14 1 0 1.201688 -0.069953 3.166991 15 1 0 -0.934090 0.050366 1.910402 16 1 0 -0.907880 0.124323 -0.571227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392562 0.000000 3 C 2.412597 1.389629 0.000000 4 C 2.778354 2.402017 1.389012 0.000000 5 C 2.430298 2.800770 2.427139 1.396110 0.000000 6 C 1.382097 2.393019 2.766824 2.390634 1.397331 7 N 2.435668 3.723178 4.244995 3.766231 2.510645 8 O 3.253041 4.464029 4.895008 4.312241 3.046682 9 O 2.950758 4.273127 4.933922 4.559979 3.362343 10 C 3.810498 4.282494 3.764070 2.472902 1.484801 11 O 4.338670 5.088203 4.791611 3.589961 2.390162 12 H 4.611929 4.816549 4.000588 2.612471 2.182111 13 H 3.862705 3.387056 2.149043 1.084449 2.138714 14 H 3.394540 2.148998 1.082592 2.147235 3.405070 15 H 2.143537 1.082877 2.149789 3.386483 3.883632 16 H 1.082251 2.159652 3.398981 3.860517 3.403808 6 7 8 9 10 6 C 0.000000 7 N 1.480549 0.000000 8 O 2.302437 1.218931 0.000000 9 O 2.304397 1.220739 2.177510 0.000000 10 C 2.544697 3.003883 3.257337 3.776283 0.000000 11 O 2.969730 2.826304 2.969843 3.393702 1.204776 12 H 3.472066 4.086425 4.248326 4.881131 1.109041 13 H 3.371999 4.643084 5.089047 5.443325 2.642341 14 H 3.849411 5.327306 5.951593 5.997153 4.619089 15 H 3.372719 4.577851 5.311797 5.010770 5.365084 16 H 2.137181 2.611045 3.397229 2.844152 4.678807 11 12 13 14 15 11 O 0.000000 12 H 2.015604 0.000000 13 H 3.833134 2.311192 0.000000 14 H 5.714107 4.658687 2.476963 0.000000 15 H 6.154969 5.877734 4.286374 2.480935 0.000000 16 H 5.019817 5.567663 4.944826 4.296777 2.482869 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 -0.979645 -1.464795 0.025012 2 6 0 -2.327513 -1.115004 0.013837 3 6 0 -2.703660 0.222258 -0.022405 4 6 0 -1.727469 1.210229 -0.040239 5 6 0 -0.369346 0.887060 -0.026566 6 6 0 -0.024055 -0.466801 -0.007368 7 7 0 1.388684 -0.904705 -0.073963 8 8 0 1.969654 -0.723404 -1.130087 9 8 0 1.835242 -1.472571 0.910068 10 6 0 0.615815 1.995542 0.046644 11 8 0 1.784425 1.867281 0.310055 12 1 0 0.175919 2.997119 -0.135856 13 1 0 -2.011794 2.256691 -0.050503 14 1 0 -3.751620 0.493742 -0.031435 15 1 0 -3.079827 -1.893688 0.031106 16 1 0 -0.672789 -2.502315 0.050648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7506566 1.0909479 0.7419360 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 578.9709824749 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= 1.38D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384967/Gau-63403.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000618 0.000152 0.000046 Ang= -0.07 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) = -550.231215045 A.U. after 11 cycles NFock= 11 Conv=0.80D-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 -0.000000145 -0.000002637 0.000028494 2 6 -0.000032306 -0.000001699 -0.000045766 3 6 0.000050462 0.000000741 0.000008948 4 6 -0.000020041 0.000004779 0.000018138 5 6 -0.000053145 -0.000000279 -0.000035633 6 6 -0.000025449 0.000018822 0.000001938 7 7 0.000052726 0.000076742 0.000119248 8 8 0.000002020 -0.000010104 -0.000006929 9 8 -0.000036119 -0.000077202 -0.000066219 10 6 0.000079170 -0.000001891 0.000065285 11 8 -0.000004051 -0.000002140 -0.000039699 12 1 -0.000020478 0.000002582 -0.000028435 13 1 0.000005803 -0.000011041 -0.000007692 14 1 0.000001688 -0.000001352 -0.000002051 15 1 -0.000000062 0.000004741 -0.000001305 16 1 -0.000000072 -0.000000062 -0.000008322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119248 RMS 0.000035595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107475 RMS 0.000019744 Search for a local minimum. Step number 19 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.16D-06 DEPred=-1.05D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 1.0091D+00 4.9603D-02 Trust test= 1.10D+00 RLast= 1.65D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 1 1 -1 0 0 Eigenvalues --- 0.00047 0.00676 0.01629 0.01822 0.02143 Eigenvalues --- 0.02205 0.02219 0.02224 0.02241 0.02433 Eigenvalues --- 0.02547 0.07450 0.10422 0.14553 0.15738 Eigenvalues --- 0.15958 0.16007 0.16237 0.19422 0.20564 Eigenvalues --- 0.21927 0.22832 0.23828 0.25266 0.28853 Eigenvalues --- 0.30122 0.33154 0.33341 0.35633 0.35665 Eigenvalues --- 0.35699 0.35906 0.36234 0.42770 0.44701 Eigenvalues --- 0.46534 0.47498 0.48001 0.50274 0.75811 Eigenvalues --- 0.93202 0.99143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-7.95064569D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.49196 -1.27349 0.78153 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056296 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63156 -0.00003 -0.00006 -0.00002 -0.00008 2.63148 R2 2.61179 -0.00001 -0.00009 0.00008 -0.00001 2.61178 R3 2.04516 0.00000 0.00002 -0.00001 0.00001 2.04517 R4 2.62602 0.00004 0.00010 0.00002 0.00012 2.62614 R5 2.04634 -0.00000 -0.00000 0.00000 -0.00000 2.04634 R6 2.62485 -0.00002 -0.00004 -0.00002 -0.00006 2.62479 R7 2.04580 -0.00000 -0.00001 -0.00000 -0.00001 2.04579 R8 2.63827 -0.00000 -0.00002 0.00005 0.00002 2.63829 R9 2.04931 0.00000 0.00001 0.00000 0.00001 2.04932 R10 2.64057 -0.00002 -0.00006 0.00000 -0.00006 2.64051 R11 2.80587 0.00005 0.00016 0.00001 0.00017 2.80603 R12 2.79783 -0.00005 -0.00018 0.00001 -0.00017 2.79766 R13 2.30345 -0.00001 0.00004 -0.00007 -0.00002 2.30342 R14 2.30686 0.00011 0.00006 0.00010 0.00016 2.30702 R15 2.27670 0.00004 0.00004 0.00001 0.00005 2.27675 R16 2.09578 -0.00003 -0.00012 -0.00001 -0.00013 2.09565 A1 2.08019 -0.00001 -0.00006 0.00002 -0.00004 2.08015 A2 2.11230 0.00001 0.00005 0.00002 0.00008 2.11238 A3 2.09066 -0.00000 0.00001 -0.00004 -0.00004 2.09062 A4 2.09893 -0.00000 0.00001 -0.00002 -0.00001 2.09892 A5 2.08482 0.00000 -0.00005 0.00006 0.00001 2.08483 A6 2.09943 0.00000 0.00004 -0.00004 0.00000 2.09943 A7 2.08814 -0.00000 -0.00001 0.00002 0.00001 2.08815 A8 2.09851 0.00000 0.00003 -0.00004 -0.00001 2.09851 A9 2.09652 -0.00000 -0.00002 0.00002 -0.00000 2.09652 A10 2.11636 -0.00000 -0.00000 0.00001 0.00001 2.11637 A11 2.09696 0.00001 0.00007 0.00000 0.00007 2.09703 A12 2.06976 -0.00001 -0.00007 -0.00001 -0.00008 2.06968 A13 2.05420 -0.00001 -0.00004 -0.00001 -0.00005 2.05415 A14 2.06362 -0.00001 -0.00000 -0.00004 -0.00004 2.06358 A15 2.16361 0.00002 0.00006 0.00005 0.00011 2.16372 A16 2.12833 0.00002 0.00011 -0.00002 0.00009 2.12842 A17 2.03445 0.00002 0.00017 -0.00006 0.00011 2.03456 A18 2.11969 -0.00004 -0.00028 0.00009 -0.00019 2.11950 A19 2.03731 0.00001 -0.00014 0.00020 0.00006 2.03737 A20 2.03799 0.00001 0.00017 -0.00015 0.00002 2.03801 A21 2.20590 -0.00002 -0.00001 -0.00006 -0.00007 2.20584 A22 2.18326 -0.00002 -0.00001 -0.00009 -0.00009 2.18316 A23 1.98551 0.00002 0.00000 0.00011 0.00011 1.98562 A24 2.11398 0.00000 0.00001 -0.00002 -0.00001 2.11397 D1 -0.00581 -0.00000 -0.00015 0.00003 -0.00012 -0.00593 D2 3.13312 -0.00000 -0.00008 -0.00005 -0.00013 3.13299 D3 -3.13890 -0.00000 -0.00009 -0.00004 -0.00014 -3.13903 D4 0.00003 -0.00000 -0.00003 -0.00012 -0.00015 -0.00012 D5 0.02070 0.00000 0.00007 -0.00004 0.00003 0.02073 D6 -3.08071 -0.00000 -0.00013 -0.00020 -0.00032 -3.08104 D7 -3.12929 0.00000 0.00001 0.00003 0.00005 -3.12924 D8 0.05248 -0.00000 -0.00018 -0.00013 -0.00031 0.05218 D9 -0.00600 0.00000 0.00010 -0.00003 0.00007 -0.00592 D10 3.14121 0.00000 0.00016 -0.00006 0.00010 3.14132 D11 3.13829 0.00000 0.00003 0.00005 0.00008 3.13837 D12 0.00231 0.00000 0.00010 0.00002 0.00011 0.00243 D13 0.00345 0.00000 0.00003 0.00004 0.00007 0.00352 D14 -3.12238 0.00000 0.00019 -0.00005 0.00014 -3.12224 D15 3.13943 0.00000 -0.00003 0.00007 0.00004 3.13947 D16 0.01361 0.00000 0.00012 -0.00002 0.00011 0.01371 D17 0.01059 -0.00000 -0.00011 -0.00005 -0.00016 0.01043 D18 -3.06989 -0.00000 -0.00049 0.00001 -0.00047 -3.07037 D19 3.13666 -0.00000 -0.00026 0.00004 -0.00022 3.13644 D20 0.05617 -0.00001 -0.00064 0.00010 -0.00054 0.05564 D21 -0.02289 0.00000 0.00006 0.00005 0.00011 -0.02279 D22 3.07657 0.00001 0.00028 0.00021 0.00049 3.07706 D23 3.05378 0.00000 0.00046 -0.00002 0.00044 3.05422 D24 -0.12994 0.00001 0.00067 0.00014 0.00082 -0.12912 D25 2.89120 0.00001 0.00066 -0.00003 0.00064 2.89184 D26 -0.21853 -0.00001 0.00044 -0.00011 0.00033 -0.21819 D27 -0.18514 0.00000 0.00027 0.00004 0.00031 -0.18484 D28 2.98831 -0.00001 0.00005 -0.00004 0.00000 2.98831 D29 1.89714 0.00001 -0.00106 -0.00002 -0.00108 1.89606 D30 -1.18123 -0.00001 -0.00133 0.00013 -0.00121 -1.18244 D31 -1.20449 0.00000 -0.00126 -0.00018 -0.00144 -1.20593 D32 2.00032 -0.00001 -0.00154 -0.00003 -0.00157 1.99876 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002455 0.001800 NO RMS Displacement 0.000563 0.001200 YES Predicted change in Energy=-3.546589D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016278 0.070517 -0.010724 2 6 0 0.010303 0.028667 1.381156 3 6 0 1.206783 -0.037898 2.084896 4 6 0 2.410311 -0.069676 1.392241 5 6 0 2.444437 -0.031817 -0.002951 6 6 0 1.225194 0.052158 -0.680327 7 7 0 1.167837 0.178719 -2.154249 8 8 0 1.556584 1.231611 -2.629702 9 8 0 0.673240 -0.753940 -2.767381 10 6 0 3.760972 -0.162148 -0.677225 11 8 0 3.919019 -0.390495 -1.849585 12 1 0 4.626426 -0.060400 0.008670 13 1 0 3.348011 -0.139728 1.932472 14 1 0 1.201703 -0.070159 3.166991 15 1 0 -0.934133 0.050944 1.910463 16 1 0 -0.907943 0.124822 -0.571214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392521 0.000000 3 C 2.412608 1.389693 0.000000 4 C 2.778373 2.402048 1.388979 0.000000 5 C 2.430327 2.800789 2.427124 1.396123 0.000000 6 C 1.382094 2.392952 2.766750 2.390582 1.397298 7 N 2.435671 3.723101 4.244855 3.766036 2.510401 8 O 3.252649 4.463747 4.895044 4.312566 3.047024 9 O 2.951353 4.273443 4.933759 4.559395 3.361647 10 C 3.810655 4.282622 3.764124 2.472958 1.484889 11 O 4.338816 5.088363 4.791732 3.590064 2.390208 12 H 4.612047 4.816663 4.000648 2.612570 2.182207 13 H 3.862727 3.387123 2.149060 1.084453 2.138680 14 H 3.394539 2.149048 1.082588 2.147202 3.405054 15 H 2.143507 1.082876 2.149846 3.386504 3.883650 16 H 1.082258 2.159668 3.399039 3.860543 3.403808 6 7 8 9 10 6 C 0.000000 7 N 1.480457 0.000000 8 O 2.302389 1.218919 0.000000 9 O 2.304396 1.220823 2.177537 0.000000 10 C 2.544819 3.003688 3.257923 3.775322 0.000000 11 O 2.969814 2.825921 2.970002 3.392569 1.204803 12 H 3.472141 4.086225 4.249027 4.880075 1.108970 13 H 3.371927 4.642829 5.089520 5.442451 2.642263 14 H 3.849334 5.327165 5.951655 5.996966 4.619125 15 H 3.372667 4.577825 5.311378 5.011358 5.365216 16 H 2.137162 2.611085 3.396505 2.845261 4.678927 11 12 13 14 15 11 O 0.000000 12 H 2.015564 0.000000 13 H 3.833130 2.311201 0.000000 14 H 5.714233 4.658736 2.476998 0.000000 15 H 6.155153 5.877842 4.286443 2.480992 0.000000 16 H 5.019895 5.567748 4.944853 4.296836 2.482914 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 -0.979956 -1.464759 0.024731 2 6 0 -2.327723 -1.114739 0.013631 3 6 0 -2.703636 0.222665 -0.022238 4 6 0 -1.727288 1.210438 -0.039856 5 6 0 -0.369209 0.887019 -0.026422 6 6 0 -0.024233 -0.466892 -0.007490 7 7 0 1.388427 -0.904793 -0.073745 8 8 0 1.969344 -0.724644 -1.130081 9 8 0 1.835187 -1.471500 0.910967 10 6 0 0.616182 1.995438 0.046426 11 8 0 1.784969 1.866862 0.309020 12 1 0 0.176463 2.997070 -0.135770 13 1 0 -2.011347 2.256981 -0.049699 14 1 0 -3.751543 0.494343 -0.031114 15 1 0 -3.080182 -1.893288 0.030653 16 1 0 -0.673200 -2.502321 0.050205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7508710 1.0908837 0.7419755 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 578.9741585593 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= 1.38D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384967/Gau-63403.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000115 -0.000015 0.000075 Ang= 0.02 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) = -550.231215098 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001077 0.000002047 0.000007707 2 6 -0.000001154 0.000001289 -0.000006137 3 6 0.000006770 -0.000002691 -0.000000003 4 6 -0.000002020 0.000001300 0.000007136 5 6 -0.000002798 -0.000000877 -0.000006596 6 6 0.000003938 -0.000003421 -0.000008463 7 7 0.000000422 0.000008824 0.000009936 8 8 0.000002857 0.000001022 0.000000488 9 8 -0.000002614 -0.000005857 -0.000002822 10 6 -0.000004043 0.000000705 -0.000005302 11 8 0.000000664 -0.000000311 0.000001967 12 1 -0.000000781 -0.000001923 0.000001268 13 1 -0.000000523 -0.000000632 0.000000399 14 1 -0.000000909 -0.000000937 0.000000400 15 1 0.000000992 0.000000494 0.000000823 16 1 0.000000276 0.000000969 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009936 RMS 0.000003716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007558 RMS 0.000002068 Search for a local minimum. Step number 20 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -5.28D-08 DEPred=-3.55D-08 R= 1.49D+00 Trust test= 1.49D+00 RLast= 3.17D-03 DXMaxT set to 6.00D-01 ITU= 0 1 1 1 1 1 1 1 1 -1 1 1 1 0 0 1 1 -1 0 0 Eigenvalues --- 0.00047 0.00678 0.01629 0.01820 0.02115 Eigenvalues --- 0.02182 0.02219 0.02223 0.02242 0.02451 Eigenvalues --- 0.02552 0.07484 0.10290 0.14649 0.15597 Eigenvalues --- 0.15947 0.16003 0.16326 0.18792 0.20566 Eigenvalues --- 0.21848 0.22187 0.23300 0.25457 0.27500 Eigenvalues --- 0.29132 0.32560 0.33261 0.35633 0.35665 Eigenvalues --- 0.35696 0.35930 0.36003 0.42606 0.44304 Eigenvalues --- 0.45360 0.47538 0.48080 0.50912 0.75727 Eigenvalues --- 0.90167 0.99693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-8.82032376D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85846 0.17523 -0.03369 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016019 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63148 -0.00000 -0.00000 -0.00001 -0.00001 2.63147 R2 2.61178 0.00000 0.00000 -0.00000 -0.00000 2.61178 R3 2.04517 0.00000 -0.00000 0.00000 0.00000 2.04517 R4 2.62614 0.00000 -0.00000 0.00001 0.00001 2.62614 R5 2.04634 -0.00000 0.00000 -0.00000 -0.00000 2.04634 R6 2.62479 -0.00000 0.00000 -0.00001 -0.00001 2.62478 R7 2.04579 0.00000 0.00000 -0.00000 0.00000 2.04580 R8 2.63829 0.00001 -0.00001 0.00002 0.00001 2.63830 R9 2.04932 -0.00000 -0.00000 0.00000 -0.00000 2.04932 R10 2.64051 -0.00001 0.00000 -0.00001 -0.00001 2.64050 R11 2.80603 -0.00000 -0.00001 0.00002 0.00001 2.80604 R12 2.79766 -0.00001 0.00002 -0.00005 -0.00002 2.79763 R13 2.30342 0.00000 -0.00002 0.00002 -0.00000 2.30342 R14 2.30702 0.00001 0.00001 0.00001 0.00002 2.30704 R15 2.27675 -0.00000 0.00000 -0.00001 -0.00000 2.27674 R16 2.09565 0.00000 0.00001 -0.00001 -0.00000 2.09565 A1 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A2 2.11238 0.00000 -0.00000 0.00001 0.00001 2.11239 A3 2.09062 -0.00000 0.00000 -0.00001 -0.00001 2.09061 A4 2.09892 0.00000 -0.00000 0.00000 0.00000 2.09892 A5 2.08483 0.00000 -0.00000 0.00000 0.00000 2.08483 A6 2.09943 -0.00000 0.00000 -0.00001 -0.00000 2.09943 A7 2.08815 -0.00000 0.00000 -0.00000 -0.00000 2.08814 A8 2.09851 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A9 2.09652 0.00000 -0.00000 0.00001 0.00001 2.09652 A10 2.11637 -0.00000 -0.00000 -0.00000 -0.00000 2.11637 A11 2.09703 -0.00000 0.00000 -0.00001 -0.00000 2.09703 A12 2.06968 0.00000 -0.00000 0.00001 0.00000 2.06968 A13 2.05415 0.00000 0.00000 0.00000 0.00000 2.05415 A14 2.06358 -0.00000 0.00002 -0.00003 -0.00001 2.06357 A15 2.16372 -0.00000 -0.00002 0.00003 0.00001 2.16373 A16 2.12842 -0.00000 -0.00000 0.00000 -0.00000 2.12842 A17 2.03456 0.00000 -0.00004 0.00004 0.00000 2.03457 A18 2.11950 -0.00000 0.00004 -0.00004 -0.00000 2.11949 A19 2.03737 0.00000 0.00002 -0.00001 0.00001 2.03738 A20 2.03801 -0.00000 -0.00003 0.00002 -0.00001 2.03800 A21 2.20584 0.00000 0.00001 -0.00001 0.00000 2.20584 A22 2.18316 0.00000 -0.00000 0.00002 0.00002 2.18318 A23 1.98562 -0.00000 0.00001 -0.00003 -0.00002 1.98560 A24 2.11397 0.00000 -0.00001 0.00001 -0.00000 2.11397 D1 -0.00593 0.00000 0.00001 -0.00001 0.00000 -0.00592 D2 3.13299 0.00000 0.00001 -0.00001 0.00000 3.13299 D3 -3.13903 -0.00000 0.00004 -0.00003 0.00000 -3.13903 D4 -0.00012 -0.00000 0.00004 -0.00003 0.00000 -0.00011 D5 0.02073 -0.00000 0.00000 -0.00001 -0.00001 0.02073 D6 -3.08104 0.00000 0.00007 -0.00000 0.00007 -3.08097 D7 -3.12924 -0.00000 -0.00003 0.00002 -0.00001 -3.12925 D8 0.05218 0.00000 0.00005 0.00002 0.00007 0.05225 D9 -0.00592 0.00000 -0.00000 0.00002 0.00002 -0.00591 D10 3.14132 -0.00000 0.00001 -0.00000 0.00001 3.14132 D11 3.13837 0.00000 -0.00000 0.00002 0.00002 3.13839 D12 0.00243 -0.00000 0.00001 -0.00000 0.00001 0.00243 D13 0.00352 -0.00000 -0.00002 -0.00002 -0.00003 0.00349 D14 -3.12224 -0.00000 -0.00001 0.00001 -0.00000 -3.12224 D15 3.13947 -0.00000 -0.00003 0.00001 -0.00002 3.13945 D16 0.01371 -0.00000 -0.00002 0.00003 0.00001 0.01372 D17 0.01043 0.00000 0.00003 0.00000 0.00003 0.01046 D18 -3.07037 0.00000 0.00008 -0.00001 0.00007 -3.07030 D19 3.13644 0.00000 0.00002 -0.00002 0.00000 3.13644 D20 0.05564 -0.00000 0.00007 -0.00003 0.00004 0.05567 D21 -0.02279 0.00000 -0.00002 0.00001 -0.00001 -0.02280 D22 3.07706 -0.00000 -0.00010 0.00001 -0.00009 3.07697 D23 3.05422 0.00000 -0.00007 0.00002 -0.00005 3.05417 D24 -0.12912 -0.00000 -0.00015 0.00002 -0.00013 -0.12925 D25 2.89184 -0.00000 -0.00026 0.00003 -0.00023 2.89161 D26 -0.21819 0.00000 -0.00021 0.00003 -0.00018 -0.21837 D27 -0.18484 -0.00000 -0.00021 0.00002 -0.00019 -0.18503 D28 2.98831 0.00000 -0.00017 0.00002 -0.00014 2.98817 D29 1.89606 0.00000 0.00034 0.00006 0.00041 1.89646 D30 -1.18244 -0.00000 0.00038 -0.00001 0.00037 -1.18207 D31 -1.20593 0.00000 0.00042 0.00006 0.00048 -1.20545 D32 1.99876 -0.00000 0.00046 -0.00001 0.00045 1.99921 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-9.193372D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3925 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3821 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0823 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3897 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0829 -DE/DX = 0.0 ! ! R6 R(3,4) 1.389 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0826 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3961 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0845 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3973 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4849 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4805 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2189 -DE/DX = 0.0 ! ! R14 R(7,9) 1.2208 -DE/DX = 0.0 ! ! R15 R(10,11) 1.2048 -DE/DX = 0.0 ! ! R16 R(10,12) 1.109 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.1839 -DE/DX = 0.0 ! ! A2 A(2,1,16) 121.0305 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.7838 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2592 -DE/DX = 0.0 ! ! A5 A(1,2,15) 119.4521 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.2885 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.642 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.2356 -DE/DX = 0.0 ! ! A9 A(4,3,14) 120.1216 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.259 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.1512 -DE/DX = 0.0 ! ! A12 A(5,4,13) 118.5838 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.6942 -DE/DX = 0.0 ! ! A14 A(4,5,10) 118.2344 -DE/DX = 0.0 ! ! A15 A(6,5,10) 123.9718 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.9494 -DE/DX = 0.0 ! ! A17 A(1,6,7) 116.572 -DE/DX = 0.0 ! ! A18 A(5,6,7) 121.4382 -DE/DX = 0.0 ! ! A19 A(6,7,8) 116.7326 -DE/DX = 0.0 ! ! A20 A(6,7,9) 116.7693 -DE/DX = 0.0 ! ! A21 A(8,7,9) 126.3852 -DE/DX = 0.0 ! ! A22 A(5,10,11) 125.086 -DE/DX = 0.0 ! ! A23 A(5,10,12) 113.7674 -DE/DX = 0.0 ! ! A24 A(11,10,12) 121.1216 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.3396 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 179.507 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.8534 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) -0.0068 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.1878 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -176.5303 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) -179.2923 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 2.9896 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3394 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.9842 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 179.8153 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 0.1389 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.2019 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) -178.8911 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 179.8786 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) 0.7856 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.5976 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -175.9192 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) 179.7045 -DE/DX = 0.0 ! ! D20 D(13,4,5,10) 3.1877 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -1.3055 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 176.3024 -DE/DX = 0.0 ! ! D23 D(10,5,6,1) 174.9938 -DE/DX = 0.0 ! ! D24 D(10,5,6,7) -7.3982 -DE/DX = 0.0 ! ! D25 D(4,5,10,11) 165.6903 -DE/DX = 0.0 ! ! D26 D(4,5,10,12) -12.5014 -DE/DX = 0.0 ! ! D27 D(6,5,10,11) -10.5905 -DE/DX = 0.0 ! ! D28 D(6,5,10,12) 171.2178 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 108.636 -DE/DX = 0.0 ! ! D30 D(1,6,7,9) -67.7489 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -69.0947 -DE/DX = 0.0 ! ! D32 D(5,6,7,9) 114.5204 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016278 0.070517 -0.010724 2 6 0 0.010303 0.028667 1.381156 3 6 0 1.206783 -0.037898 2.084896 4 6 0 2.410311 -0.069676 1.392241 5 6 0 2.444437 -0.031817 -0.002951 6 6 0 1.225194 0.052158 -0.680327 7 7 0 1.167837 0.178719 -2.154249 8 8 0 1.556584 1.231611 -2.629702 9 8 0 0.673240 -0.753940 -2.767381 10 6 0 3.760972 -0.162148 -0.677225 11 8 0 3.919019 -0.390495 -1.849585 12 1 0 4.626426 -0.060400 0.008670 13 1 0 3.348011 -0.139728 1.932472 14 1 0 1.201703 -0.070159 3.166991 15 1 0 -0.934133 0.050944 1.910463 16 1 0 -0.907943 0.124822 -0.571214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392521 0.000000 3 C 2.412608 1.389693 0.000000 4 C 2.778373 2.402048 1.388979 0.000000 5 C 2.430327 2.800789 2.427124 1.396123 0.000000 6 C 1.382094 2.392952 2.766750 2.390582 1.397298 7 N 2.435671 3.723101 4.244855 3.766036 2.510401 8 O 3.252649 4.463747 4.895044 4.312566 3.047024 9 O 2.951353 4.273443 4.933759 4.559395 3.361647 10 C 3.810655 4.282622 3.764124 2.472958 1.484889 11 O 4.338816 5.088363 4.791732 3.590064 2.390208 12 H 4.612047 4.816663 4.000648 2.612570 2.182207 13 H 3.862727 3.387123 2.149060 1.084453 2.138680 14 H 3.394539 2.149048 1.082588 2.147202 3.405054 15 H 2.143507 1.082876 2.149846 3.386504 3.883650 16 H 1.082258 2.159668 3.399039 3.860543 3.403808 6 7 8 9 10 6 C 0.000000 7 N 1.480457 0.000000 8 O 2.302389 1.218919 0.000000 9 O 2.304396 1.220823 2.177537 0.000000 10 C 2.544819 3.003688 3.257923 3.775322 0.000000 11 O 2.969814 2.825921 2.970002 3.392569 1.204803 12 H 3.472141 4.086225 4.249027 4.880075 1.108970 13 H 3.371927 4.642829 5.089520 5.442451 2.642263 14 H 3.849334 5.327165 5.951655 5.996966 4.619125 15 H 3.372667 4.577825 5.311378 5.011358 5.365216 16 H 2.137162 2.611085 3.396505 2.845261 4.678927 11 12 13 14 15 11 O 0.000000 12 H 2.015564 0.000000 13 H 3.833130 2.311201 0.000000 14 H 5.714233 4.658736 2.476998 0.000000 15 H 6.155153 5.877842 4.286443 2.480992 0.000000 16 H 5.019895 5.567748 4.944853 4.296836 2.482914 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 -0.979956 -1.464759 0.024731 2 6 0 -2.327723 -1.114739 0.013631 3 6 0 -2.703636 0.222665 -0.022238 4 6 0 -1.727288 1.210438 -0.039856 5 6 0 -0.369209 0.887019 -0.026422 6 6 0 -0.024233 -0.466892 -0.007490 7 7 0 1.388427 -0.904793 -0.073745 8 8 0 1.969344 -0.724644 -1.130081 9 8 0 1.835187 -1.471500 0.910967 10 6 0 0.616182 1.995438 0.046426 11 8 0 1.784969 1.866862 0.309020 12 1 0 0.176463 2.997070 -0.135770 13 1 0 -2.011347 2.256981 -0.049699 14 1 0 -3.751543 0.494343 -0.031114 15 1 0 -3.080182 -1.893288 0.030653 16 1 0 -0.673200 -2.502321 0.050205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7508710 1.0908837 0.7419755 ********************************************************************** 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 -- -19.17515 -19.17500 -19.14476 -14.56681 -10.28557 Alpha occ. eigenvalues -- -10.26656 -10.23048 -10.22502 -10.22459 -10.22341 Alpha occ. eigenvalues -- -10.21847 -1.25067 -1.07963 -1.07615 -0.92044 Alpha occ. eigenvalues -- -0.83182 -0.81355 -0.73130 -0.67999 -0.65124 Alpha occ. eigenvalues -- -0.60349 -0.57368 -0.55222 -0.53709 -0.53249 Alpha occ. eigenvalues -- -0.50489 -0.49396 -0.47850 -0.45992 -0.44255 Alpha occ. eigenvalues -- -0.42026 -0.40658 -0.40335 -0.33557 -0.33125 Alpha occ. eigenvalues -- -0.32430 -0.30468 -0.29051 -0.28670 Alpha virt. eigenvalues -- -0.10467 -0.08464 -0.05657 -0.01409 -0.00613 Alpha virt. eigenvalues -- 0.00262 0.01738 0.02975 0.03227 0.03901 Alpha virt. eigenvalues -- 0.04996 0.06079 0.07081 0.07383 0.08067 Alpha virt. eigenvalues -- 0.09424 0.09952 0.10253 0.11672 0.12308 Alpha virt. eigenvalues -- 0.12532 0.12894 0.12921 0.13552 0.14443 Alpha virt. eigenvalues -- 0.16204 0.16358 0.16964 0.17423 0.17722 Alpha virt. eigenvalues -- 0.18143 0.18832 0.19289 0.19635 0.20019 Alpha virt. eigenvalues -- 0.20699 0.21662 0.22336 0.22736 0.23556 Alpha virt. eigenvalues -- 0.24579 0.24798 0.25865 0.26349 0.27141 Alpha virt. eigenvalues -- 0.27602 0.27715 0.28925 0.29477 0.29636 Alpha virt. eigenvalues -- 0.31329 0.32607 0.33272 0.34397 0.35010 Alpha virt. eigenvalues -- 0.35705 0.37798 0.38348 0.38628 0.41546 Alpha virt. eigenvalues -- 0.42308 0.43490 0.44950 0.46217 0.47741 Alpha virt. eigenvalues -- 0.48047 0.48860 0.49301 0.50309 0.50619 Alpha virt. eigenvalues -- 0.51014 0.52519 0.54234 0.55410 0.57342 Alpha virt. eigenvalues -- 0.58018 0.58593 0.60553 0.60709 0.61437 Alpha virt. eigenvalues -- 0.63404 0.64652 0.64928 0.66842 0.67793 Alpha virt. eigenvalues -- 0.67980 0.69786 0.72512 0.72643 0.73616 Alpha virt. eigenvalues -- 0.74689 0.75940 0.76896 0.77175 0.77762 Alpha virt. eigenvalues -- 0.79354 0.80676 0.81481 0.82184 0.84137 Alpha virt. eigenvalues -- 0.85958 0.87399 0.89571 0.90887 0.93142 Alpha virt. eigenvalues -- 0.96062 0.97131 0.99250 0.99622 1.03236 Alpha virt. eigenvalues -- 1.04117 1.06234 1.08088 1.09675 1.10289 Alpha virt. eigenvalues -- 1.11205 1.12989 1.13746 1.14708 1.16835 Alpha virt. eigenvalues -- 1.17545 1.18502 1.19741 1.20960 1.22719 Alpha virt. eigenvalues -- 1.23995 1.24927 1.25440 1.25903 1.28863 Alpha virt. eigenvalues -- 1.30352 1.30758 1.32815 1.34256 1.38291 Alpha virt. eigenvalues -- 1.41910 1.43299 1.45459 1.45853 1.50338 Alpha virt. eigenvalues -- 1.51446 1.51628 1.54957 1.56543 1.57865 Alpha virt. eigenvalues -- 1.59424 1.60590 1.63274 1.65605 1.66749 Alpha virt. eigenvalues -- 1.67457 1.69430 1.72039 1.74006 1.77078 Alpha virt. eigenvalues -- 1.79668 1.80763 1.84287 1.87628 1.89346 Alpha virt. eigenvalues -- 1.91667 1.92765 1.95247 2.02635 2.06244 Alpha virt. eigenvalues -- 2.08697 2.10832 2.14757 2.21351 2.23781 Alpha virt. eigenvalues -- 2.27882 2.28782 2.32195 2.42414 2.50045 Alpha virt. eigenvalues -- 2.51638 2.52529 2.56550 2.58571 2.62288 Alpha virt. eigenvalues -- 2.64357 2.65252 2.68080 2.68713 2.71911 Alpha virt. eigenvalues -- 2.72561 2.74050 2.77353 2.80686 2.82057 Alpha virt. eigenvalues -- 2.83545 2.87621 2.89693 2.93324 3.00743 Alpha virt. eigenvalues -- 3.08104 3.08654 3.10829 3.11540 3.13812 Alpha virt. eigenvalues -- 3.14961 3.20832 3.23167 3.25493 3.26243 Alpha virt. eigenvalues -- 3.28198 3.30334 3.33179 3.34741 3.38537 Alpha virt. eigenvalues -- 3.41108 3.42678 3.43813 3.44757 3.47468 Alpha virt. eigenvalues -- 3.49050 3.52711 3.54759 3.55068 3.56748 Alpha virt. eigenvalues -- 3.57119 3.59099 3.60729 3.65367 3.68437 Alpha virt. eigenvalues -- 3.71280 3.73842 3.75399 3.76516 3.83485 Alpha virt. eigenvalues -- 3.84075 3.87769 3.89497 3.90689 3.93477 Alpha virt. eigenvalues -- 3.98896 4.02425 4.04320 4.17555 4.20110 Alpha virt. eigenvalues -- 4.31985 4.35330 4.53883 4.57804 4.67478 Alpha virt. eigenvalues -- 4.77586 4.81935 4.84215 4.93146 4.94446 Alpha virt. eigenvalues -- 4.95837 5.01627 5.05430 5.08377 5.09253 Alpha virt. eigenvalues -- 5.23120 5.25049 5.29856 5.41115 5.94220 Alpha virt. eigenvalues -- 6.03803 6.32423 6.72421 6.77348 6.79203 Alpha virt. eigenvalues -- 6.80019 6.80845 6.85518 6.92871 6.98239 Alpha virt. eigenvalues -- 7.00689 7.04776 7.14199 7.20702 7.23009 Alpha virt. eigenvalues -- 7.25171 7.26526 23.62197 23.92890 23.98275 Alpha virt. eigenvalues -- 24.03599 24.09046 24.12450 24.18820 35.59065 Alpha virt. eigenvalues -- 49.93865 49.97527 50.00954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 17.863498 0.017177 1.211326 -3.702240 -9.086182 -0.427627 2 C 0.017177 6.147428 0.198342 0.759642 -1.010827 -0.353255 3 C 1.211326 0.198342 6.408931 -0.363914 -0.283049 -1.557303 4 C -3.702240 0.759642 -0.363914 10.084814 1.268296 -1.951350 5 C -9.086182 -1.010827 -0.283049 1.268296 20.693824 -6.925280 6 C -0.427627 -0.353255 -1.557303 -1.951350 -6.925280 18.966290 7 N -0.283356 -0.026359 -0.024362 0.137755 -0.289111 0.430524 8 O -0.005034 -0.000186 -0.000787 -0.020513 -0.062568 0.119763 9 O -0.127600 0.033777 -0.001327 -0.034415 0.049560 0.111855 10 C -0.070974 0.000791 -0.023562 -0.022981 0.460080 -1.066152 11 O 0.067125 -0.017296 0.029190 0.020274 -0.041465 -0.153762 12 H 0.000767 -0.000890 0.067411 0.062444 -0.171962 -0.055970 13 H -0.008541 0.028181 -0.001442 0.434791 -0.094931 -0.027326 14 H 0.028509 -0.057328 0.429100 -0.066967 0.024480 -0.019404 15 H -0.052062 0.424932 -0.055908 0.022084 -0.002074 0.003003 16 H 0.471739 -0.074522 0.027489 -0.014626 0.057730 -0.125966 7 8 9 10 11 12 1 C -0.283356 -0.005034 -0.127600 -0.070974 0.067125 0.000767 2 C -0.026359 -0.000186 0.033777 0.000791 -0.017296 -0.000890 3 C -0.024362 -0.000787 -0.001327 -0.023562 0.029190 0.067411 4 C 0.137755 -0.020513 -0.034415 -0.022981 0.020274 0.062444 5 C -0.289111 -0.062568 0.049560 0.460080 -0.041465 -0.171962 6 C 0.430524 0.119763 0.111855 -1.066152 -0.153762 -0.055970 7 N 6.506297 0.326690 0.279136 -0.146358 0.015414 -0.002044 8 O 0.326690 7.816529 -0.059428 0.030033 -0.006008 0.000298 9 O 0.279136 -0.059428 7.837863 0.031818 -0.004806 -0.000256 10 C -0.146358 0.030033 0.031818 5.703099 0.456445 0.420196 11 O 0.015414 -0.006008 -0.004806 0.456445 8.053620 -0.053036 12 H -0.002044 0.000298 -0.000256 0.420196 -0.053036 0.631239 13 H -0.000175 0.000106 0.000077 -0.001193 0.000301 0.008972 14 H 0.000348 -0.000014 -0.000014 0.003648 -0.000017 0.000034 15 H -0.000601 0.000071 0.000090 0.001278 -0.000002 -0.000004 16 H 0.001508 0.000187 0.004784 0.001980 0.000024 0.000023 13 14 15 16 1 C -0.008541 0.028509 -0.052062 0.471739 2 C 0.028181 -0.057328 0.424932 -0.074522 3 C -0.001442 0.429100 -0.055908 0.027489 4 C 0.434791 -0.066967 0.022084 -0.014626 5 C -0.094931 0.024480 -0.002074 0.057730 6 C -0.027326 -0.019404 0.003003 -0.125966 7 N -0.000175 0.000348 -0.000601 0.001508 8 O 0.000106 -0.000014 0.000071 0.000187 9 O 0.000077 -0.000014 0.000090 0.004784 10 C -0.001193 0.003648 0.001278 0.001980 11 O 0.000301 -0.000017 -0.000002 0.000024 12 H 0.008972 0.000034 -0.000004 0.000023 13 H 0.560790 -0.005163 -0.000363 0.000074 14 H -0.005163 0.567144 -0.005123 -0.000324 15 H -0.000363 -0.005123 0.564994 -0.004882 16 H 0.000074 -0.000324 -0.004882 0.535422 Mulliken charges: 1 1 C 0.103473 2 C -0.069607 3 C -0.060136 4 C -0.613094 5 C 1.413477 6 C -0.968041 7 N 0.074694 8 O -0.139139 9 O -0.121116 10 C 0.221853 11 O -0.366001 12 H 0.092778 13 H 0.105842 14 H 0.101090 15 H 0.104567 16 H 0.119360 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.222833 2 C 0.034960 3 C 0.040954 4 C -0.507252 5 C 1.413477 6 C -0.968041 7 N 0.074694 8 O -0.139139 9 O -0.121116 10 C 0.314631 11 O -0.366001 Electronic spatial extent (au): = 1513.5328 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.7393 Y= 0.4739 Z= -0.3409 Tot= 6.7645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.4371 YY= -56.2442 ZZ= -67.0906 XY= 0.0744 XZ= -0.4868 YZ= -0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5131 YY= 6.6798 ZZ= -4.1666 XY= 0.0744 XZ= -0.4868 YZ= -0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.1798 YYY= -2.4285 ZZZ= 1.3362 XYY= -14.8029 XXY= -3.9520 XXZ= -0.2795 XZZ= 7.3583 YZZ= 2.7554 YYZ= -4.6023 XYZ= -0.1591 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1067.1347 YYYY= -644.4353 ZZZZ= -143.1396 XXXY= 0.2296 XXXZ= 0.5842 YYYX= -10.6997 YYYZ= -1.2421 ZZZX= 1.3024 ZZZY= 0.9624 XXYY= -312.0480 XXZZ= -231.3595 YYZZ= -147.1704 XXYZ= -2.9643 YYXZ= -8.6176 ZZXY= 3.2360 N-N= 5.789741585593D+02 E-N=-2.444382047700D+03 KE= 5.482303320517D+02 B after Tr= 0.006251 -0.009236 0.002317 Rot= 0.999899 -0.000299 0.001639 -0.014088 Ang= -1.63 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=1.39252108 B2=1.38969274 B3=1.3889788 B4=1.39612262 B5=1.38209388 B6=1.48045745 B7=1.21891879 B8=1.22082288 B9=1.48488857 B10=1.20480283 B11=1.10897046 B12=1.08445305 B13=1.08258772 B14=1.08287648 B15=1.08225804 A1=120.25917454 A2=119.64197553 A3=121.25895166 A4=119.18393607 A5=116.57196649 A6=116.7325651 A7=116.76925922 A8=123.97177499 A9=125.08603189 A10=113.76738381 A11=118.58383922 A12=120.12162418 A13=119.45211449 A14=121.03053397 D1=-0.33942352 D2=0.20187716 D3=-0.33959679 D4=-176.53032605 D5=108.6359551 D6=-67.7488904 D7=174.99383448 D8=-10.59052041 D9=171.2178061 D10=179.7045083 D11=179.87860788 D12=179.50696687 D13=-179.85335889 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C7H5N1O3\ESSELMAN\11-Ma y-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C7H5O3N 2-nitrobenzaldehyde isomer 1\\0,1\C,0.0162779733,0.0705172879,-0.0107236117\C,0.010303141 1,0.0286670276,1.3811556273\C,1.2067829489,-0.0378978541,2.0848964255\ C,2.4103111912,-0.0696764659,1.3922406692\C,2.4444371829,-0.0318170041 ,-0.0029512369\C,1.2251941673,0.0521580014,-0.6803265315\N,1.167836588 8,0.1787187142,-2.1542487661\O,1.5565837428,1.2316114271,-2.6297018199 \O,0.6732398525,-0.7539397524,-2.7673806921\C,3.7609717335,-0.16214833 39,-0.67722461\O,3.9190186732,-0.3904951183,-1.8495849477\H,4.62642618 52,-0.0604004147,0.0086700136\H,3.348011164,-0.139728343,1.9324720231\ H,1.2017027088,-0.0701593174,3.1669914142\H,-0.9341326847,0.0509443192 ,1.9104628664\H,-0.9079428813,0.1248220699,-0.5712138069\\Version=ES64 L-G16RevC.01\State=1-A\HF=-550.2312151\RMSD=4.016e-09\RMSF=3.716e-06\D ipole=-0.4891346,0.0651316,2.6152083\Quadrupole=4.5273581,-3.0424811,- 1.484877,-0.4474022,1.6021489,-0.5130303\PG=C01 [X(C7H5N1O3)]\\@ The archive entry for this job was punched. THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 3 hours 2 minutes 45.8 seconds. Elapsed time: 0 days 0 hours 11 minutes 34.2 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Mon May 11 17:46:11 2026. 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-1704971/384967/Gau-63403.chk" ------------------------------------ C7H5O3N 2-nitrobenzaldehyde isomer 1 ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0162779733,0.0705172879,-0.0107236117 C,0,0.0103031411,0.0286670276,1.3811556273 C,0,1.2067829489,-0.0378978541,2.0848964255 C,0,2.4103111912,-0.0696764659,1.3922406692 C,0,2.4444371829,-0.0318170041,-0.0029512369 C,0,1.2251941673,0.0521580014,-0.6803265315 N,0,1.1678365888,0.1787187142,-2.1542487661 O,0,1.5565837428,1.2316114271,-2.6297018199 O,0,0.6732398525,-0.7539397524,-2.7673806921 C,0,3.7609717335,-0.1621483339,-0.67722461 O,0,3.9190186732,-0.3904951183,-1.8495849477 H,0,4.6264261852,-0.0604004147,0.0086700136 H,0,3.348011164,-0.139728343,1.9324720231 H,0,1.2017027088,-0.0701593174,3.1669914142 H,0,-0.9341326847,0.0509443192,1.9104628664 H,0,-0.9079428813,0.1248220699,-0.5712138069 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3925 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3821 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0823 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3897 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0829 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.389 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0826 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3961 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0845 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3973 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.4849 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4805 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.2189 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.2208 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.2048 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.109 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.1839 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 121.0305 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 119.7838 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2592 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 119.4521 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 120.2885 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.642 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.2356 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.1216 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.259 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 120.1512 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 118.5838 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 117.6942 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 118.2344 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 123.9718 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.9494 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 116.572 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 121.4382 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 116.7326 calculate D2E/DX2 analytically ! ! A20 A(6,7,9) 116.7693 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 126.3852 calculate D2E/DX2 analytically ! ! A22 A(5,10,11) 125.086 calculate D2E/DX2 analytically ! ! A23 A(5,10,12) 113.7674 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 121.1216 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.3396 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 179.507 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -179.8534 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) -0.0068 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.1878 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -176.5303 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) -179.2923 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) 2.9896 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.3394 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 179.9842 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,4) 179.8153 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,14) 0.1389 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.2019 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) -178.8911 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 179.8786 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,13) 0.7856 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.5976 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,10) -175.9192 calculate D2E/DX2 analytically ! ! D19 D(13,4,5,6) 179.7045 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,10) 3.1877 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -1.3055 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 176.3024 calculate D2E/DX2 analytically ! ! D23 D(10,5,6,1) 174.9938 calculate D2E/DX2 analytically ! ! D24 D(10,5,6,7) -7.3982 calculate D2E/DX2 analytically ! ! D25 D(4,5,10,11) 165.6903 calculate D2E/DX2 analytically ! ! D26 D(4,5,10,12) -12.5014 calculate D2E/DX2 analytically ! ! D27 D(6,5,10,11) -10.5905 calculate D2E/DX2 analytically ! ! D28 D(6,5,10,12) 171.2178 calculate D2E/DX2 analytically ! ! D29 D(1,6,7,8) 108.636 calculate D2E/DX2 analytically ! ! D30 D(1,6,7,9) -67.7489 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) -69.0947 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,9) 114.5204 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 0.016278 0.070517 -0.010724 2 6 0 0.010303 0.028667 1.381156 3 6 0 1.206783 -0.037898 2.084896 4 6 0 2.410311 -0.069676 1.392241 5 6 0 2.444437 -0.031817 -0.002951 6 6 0 1.225194 0.052158 -0.680327 7 7 0 1.167837 0.178719 -2.154249 8 8 0 1.556584 1.231611 -2.629702 9 8 0 0.673240 -0.753940 -2.767381 10 6 0 3.760972 -0.162148 -0.677225 11 8 0 3.919019 -0.390495 -1.849585 12 1 0 4.626426 -0.060400 0.008670 13 1 0 3.348011 -0.139728 1.932472 14 1 0 1.201703 -0.070159 3.166991 15 1 0 -0.934133 0.050944 1.910463 16 1 0 -0.907943 0.124822 -0.571214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392521 0.000000 3 C 2.412608 1.389693 0.000000 4 C 2.778373 2.402048 1.388979 0.000000 5 C 2.430327 2.800789 2.427124 1.396123 0.000000 6 C 1.382094 2.392952 2.766750 2.390582 1.397298 7 N 2.435671 3.723101 4.244855 3.766036 2.510401 8 O 3.252649 4.463747 4.895044 4.312566 3.047024 9 O 2.951353 4.273443 4.933759 4.559395 3.361647 10 C 3.810655 4.282622 3.764124 2.472958 1.484889 11 O 4.338816 5.088363 4.791732 3.590064 2.390208 12 H 4.612047 4.816663 4.000648 2.612570 2.182207 13 H 3.862727 3.387123 2.149060 1.084453 2.138680 14 H 3.394539 2.149048 1.082588 2.147202 3.405054 15 H 2.143507 1.082876 2.149846 3.386504 3.883650 16 H 1.082258 2.159668 3.399039 3.860543 3.403808 6 7 8 9 10 6 C 0.000000 7 N 1.480457 0.000000 8 O 2.302389 1.218919 0.000000 9 O 2.304396 1.220823 2.177537 0.000000 10 C 2.544819 3.003688 3.257923 3.775322 0.000000 11 O 2.969814 2.825921 2.970002 3.392569 1.204803 12 H 3.472141 4.086225 4.249027 4.880075 1.108970 13 H 3.371927 4.642829 5.089520 5.442451 2.642263 14 H 3.849334 5.327165 5.951655 5.996966 4.619125 15 H 3.372667 4.577825 5.311378 5.011358 5.365216 16 H 2.137162 2.611085 3.396505 2.845261 4.678927 11 12 13 14 15 11 O 0.000000 12 H 2.015564 0.000000 13 H 3.833130 2.311201 0.000000 14 H 5.714233 4.658736 2.476998 0.000000 15 H 6.155153 5.877842 4.286443 2.480992 0.000000 16 H 5.019895 5.567748 4.944853 4.296836 2.482914 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 -0.979956 -1.464759 0.024731 2 6 0 -2.327723 -1.114739 0.013631 3 6 0 -2.703636 0.222665 -0.022238 4 6 0 -1.727288 1.210438 -0.039856 5 6 0 -0.369209 0.887019 -0.026422 6 6 0 -0.024233 -0.466892 -0.007490 7 7 0 1.388427 -0.904793 -0.073745 8 8 0 1.969344 -0.724644 -1.130081 9 8 0 1.835187 -1.471500 0.910967 10 6 0 0.616182 1.995438 0.046426 11 8 0 1.784969 1.866862 0.309020 12 1 0 0.176463 2.997070 -0.135770 13 1 0 -2.011347 2.256981 -0.049699 14 1 0 -3.751543 0.494343 -0.031114 15 1 0 -3.080182 -1.893288 0.030653 16 1 0 -0.673200 -2.502321 0.050205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7508710 1.0908837 0.7419755 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 578.9741585593 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= 1.38D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384967/Gau-63403.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) = -550.231215098 A.U. after 1 cycles NFock= 1 Conv=0.21D-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 0.15973983D+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= 1.67D+02 6.90D+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= 6.65D+01 2.39D+00. 48 vectors produced by pass 2 Test12= 2.20D-14 1.96D-09 XBig12= 1.55D+00 1.66D-01. 48 vectors produced by pass 3 Test12= 2.20D-14 1.96D-09 XBig12= 8.12D-03 8.69D-03. 48 vectors produced by pass 4 Test12= 2.20D-14 1.96D-09 XBig12= 1.80D-05 4.58D-04. 47 vectors produced by pass 5 Test12= 2.20D-14 1.96D-09 XBig12= 4.27D-08 1.93D-05. 26 vectors produced by pass 6 Test12= 2.20D-14 1.96D-09 XBig12= 7.48D-11 6.94D-07. 3 vectors produced by pass 7 Test12= 2.20D-14 1.96D-09 XBig12= 1.09D-13 3.58D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 316 with 51 vectors. Isotropic polarizability for W= 0.000000 100.90 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 -- -19.17515 -19.17500 -19.14476 -14.56681 -10.28557 Alpha occ. eigenvalues -- -10.26656 -10.23048 -10.22502 -10.22459 -10.22341 Alpha occ. eigenvalues -- -10.21847 -1.25067 -1.07963 -1.07615 -0.92044 Alpha occ. eigenvalues -- -0.83182 -0.81355 -0.73130 -0.67999 -0.65124 Alpha occ. eigenvalues -- -0.60349 -0.57368 -0.55222 -0.53709 -0.53249 Alpha occ. eigenvalues -- -0.50489 -0.49396 -0.47850 -0.45992 -0.44255 Alpha occ. eigenvalues -- -0.42027 -0.40658 -0.40335 -0.33557 -0.33125 Alpha occ. eigenvalues -- -0.32430 -0.30468 -0.29051 -0.28670 Alpha virt. eigenvalues -- -0.10467 -0.08464 -0.05657 -0.01409 -0.00613 Alpha virt. eigenvalues -- 0.00262 0.01738 0.02975 0.03227 0.03901 Alpha virt. eigenvalues -- 0.04996 0.06079 0.07081 0.07383 0.08067 Alpha virt. eigenvalues -- 0.09424 0.09952 0.10253 0.11672 0.12308 Alpha virt. eigenvalues -- 0.12532 0.12894 0.12921 0.13552 0.14443 Alpha virt. eigenvalues -- 0.16204 0.16358 0.16964 0.17423 0.17722 Alpha virt. eigenvalues -- 0.18143 0.18832 0.19289 0.19635 0.20019 Alpha virt. eigenvalues -- 0.20699 0.21662 0.22336 0.22736 0.23556 Alpha virt. eigenvalues -- 0.24579 0.24798 0.25865 0.26349 0.27141 Alpha virt. eigenvalues -- 0.27602 0.27715 0.28925 0.29477 0.29636 Alpha virt. eigenvalues -- 0.31329 0.32607 0.33272 0.34397 0.35010 Alpha virt. eigenvalues -- 0.35705 0.37798 0.38348 0.38628 0.41546 Alpha virt. eigenvalues -- 0.42308 0.43490 0.44950 0.46217 0.47741 Alpha virt. eigenvalues -- 0.48047 0.48860 0.49301 0.50309 0.50619 Alpha virt. eigenvalues -- 0.51014 0.52519 0.54234 0.55410 0.57342 Alpha virt. eigenvalues -- 0.58018 0.58593 0.60553 0.60709 0.61437 Alpha virt. eigenvalues -- 0.63404 0.64652 0.64928 0.66842 0.67793 Alpha virt. eigenvalues -- 0.67980 0.69786 0.72512 0.72643 0.73616 Alpha virt. eigenvalues -- 0.74689 0.75940 0.76896 0.77175 0.77762 Alpha virt. eigenvalues -- 0.79354 0.80676 0.81481 0.82184 0.84137 Alpha virt. eigenvalues -- 0.85958 0.87399 0.89571 0.90887 0.93142 Alpha virt. eigenvalues -- 0.96062 0.97131 0.99250 0.99622 1.03236 Alpha virt. eigenvalues -- 1.04117 1.06234 1.08088 1.09675 1.10289 Alpha virt. eigenvalues -- 1.11205 1.12989 1.13746 1.14708 1.16835 Alpha virt. eigenvalues -- 1.17545 1.18502 1.19741 1.20960 1.22719 Alpha virt. eigenvalues -- 1.23995 1.24927 1.25440 1.25903 1.28863 Alpha virt. eigenvalues -- 1.30352 1.30758 1.32815 1.34256 1.38291 Alpha virt. eigenvalues -- 1.41910 1.43299 1.45459 1.45853 1.50338 Alpha virt. eigenvalues -- 1.51446 1.51628 1.54957 1.56543 1.57865 Alpha virt. eigenvalues -- 1.59424 1.60590 1.63274 1.65605 1.66749 Alpha virt. eigenvalues -- 1.67457 1.69430 1.72039 1.74006 1.77078 Alpha virt. eigenvalues -- 1.79668 1.80763 1.84287 1.87628 1.89346 Alpha virt. eigenvalues -- 1.91667 1.92765 1.95247 2.02635 2.06244 Alpha virt. eigenvalues -- 2.08697 2.10832 2.14757 2.21351 2.23781 Alpha virt. eigenvalues -- 2.27882 2.28782 2.32195 2.42414 2.50045 Alpha virt. eigenvalues -- 2.51638 2.52529 2.56550 2.58571 2.62288 Alpha virt. eigenvalues -- 2.64357 2.65252 2.68080 2.68713 2.71911 Alpha virt. eigenvalues -- 2.72561 2.74050 2.77353 2.80686 2.82057 Alpha virt. eigenvalues -- 2.83545 2.87621 2.89693 2.93324 3.00743 Alpha virt. eigenvalues -- 3.08104 3.08654 3.10829 3.11540 3.13812 Alpha virt. eigenvalues -- 3.14961 3.20832 3.23167 3.25493 3.26243 Alpha virt. eigenvalues -- 3.28198 3.30334 3.33179 3.34741 3.38537 Alpha virt. eigenvalues -- 3.41108 3.42678 3.43813 3.44757 3.47468 Alpha virt. eigenvalues -- 3.49050 3.52711 3.54759 3.55068 3.56748 Alpha virt. eigenvalues -- 3.57119 3.59099 3.60729 3.65367 3.68437 Alpha virt. eigenvalues -- 3.71280 3.73842 3.75399 3.76516 3.83485 Alpha virt. eigenvalues -- 3.84075 3.87769 3.89497 3.90689 3.93477 Alpha virt. eigenvalues -- 3.98896 4.02425 4.04320 4.17555 4.20110 Alpha virt. eigenvalues -- 4.31985 4.35330 4.53883 4.57804 4.67478 Alpha virt. eigenvalues -- 4.77586 4.81935 4.84215 4.93146 4.94446 Alpha virt. eigenvalues -- 4.95837 5.01627 5.05430 5.08377 5.09253 Alpha virt. eigenvalues -- 5.23120 5.25049 5.29856 5.41115 5.94220 Alpha virt. eigenvalues -- 6.03803 6.32423 6.72421 6.77348 6.79203 Alpha virt. eigenvalues -- 6.80019 6.80845 6.85518 6.92871 6.98239 Alpha virt. eigenvalues -- 7.00689 7.04776 7.14199 7.20702 7.23009 Alpha virt. eigenvalues -- 7.25171 7.26526 23.62197 23.92890 23.98275 Alpha virt. eigenvalues -- 24.03599 24.09046 24.12450 24.18820 35.59065 Alpha virt. eigenvalues -- 49.93865 49.97527 50.00954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 17.863498 0.017177 1.211327 -3.702240 -9.086182 -0.427627 2 C 0.017177 6.147429 0.198342 0.759642 -1.010827 -0.353255 3 C 1.211327 0.198342 6.408932 -0.363914 -0.283049 -1.557303 4 C -3.702240 0.759642 -0.363914 10.084814 1.268296 -1.951349 5 C -9.086182 -1.010827 -0.283049 1.268296 20.693825 -6.925280 6 C -0.427627 -0.353255 -1.557303 -1.951349 -6.925280 18.966290 7 N -0.283356 -0.026359 -0.024362 0.137755 -0.289111 0.430524 8 O -0.005034 -0.000186 -0.000787 -0.020513 -0.062568 0.119763 9 O -0.127600 0.033777 -0.001327 -0.034415 0.049560 0.111855 10 C -0.070974 0.000791 -0.023562 -0.022981 0.460080 -1.066152 11 O 0.067125 -0.017296 0.029190 0.020274 -0.041465 -0.153762 12 H 0.000767 -0.000890 0.067411 0.062444 -0.171962 -0.055970 13 H -0.008541 0.028181 -0.001442 0.434791 -0.094931 -0.027326 14 H 0.028509 -0.057328 0.429100 -0.066967 0.024480 -0.019404 15 H -0.052062 0.424932 -0.055908 0.022084 -0.002074 0.003003 16 H 0.471739 -0.074522 0.027489 -0.014626 0.057730 -0.125966 7 8 9 10 11 12 1 C -0.283356 -0.005034 -0.127600 -0.070974 0.067125 0.000767 2 C -0.026359 -0.000186 0.033777 0.000791 -0.017296 -0.000890 3 C -0.024362 -0.000787 -0.001327 -0.023562 0.029190 0.067411 4 C 0.137755 -0.020513 -0.034415 -0.022981 0.020274 0.062444 5 C -0.289111 -0.062568 0.049560 0.460080 -0.041465 -0.171962 6 C 0.430524 0.119763 0.111855 -1.066152 -0.153762 -0.055970 7 N 6.506297 0.326690 0.279136 -0.146358 0.015414 -0.002044 8 O 0.326690 7.816529 -0.059428 0.030033 -0.006008 0.000298 9 O 0.279136 -0.059428 7.837863 0.031818 -0.004806 -0.000256 10 C -0.146358 0.030033 0.031818 5.703099 0.456445 0.420196 11 O 0.015414 -0.006008 -0.004806 0.456445 8.053619 -0.053036 12 H -0.002044 0.000298 -0.000256 0.420196 -0.053036 0.631239 13 H -0.000175 0.000106 0.000077 -0.001193 0.000301 0.008972 14 H 0.000348 -0.000014 -0.000014 0.003648 -0.000017 0.000034 15 H -0.000601 0.000071 0.000090 0.001278 -0.000002 -0.000004 16 H 0.001508 0.000187 0.004784 0.001980 0.000024 0.000023 13 14 15 16 1 C -0.008541 0.028509 -0.052062 0.471739 2 C 0.028181 -0.057328 0.424932 -0.074522 3 C -0.001442 0.429100 -0.055908 0.027489 4 C 0.434791 -0.066967 0.022084 -0.014626 5 C -0.094931 0.024480 -0.002074 0.057730 6 C -0.027326 -0.019404 0.003003 -0.125966 7 N -0.000175 0.000348 -0.000601 0.001508 8 O 0.000106 -0.000014 0.000071 0.000187 9 O 0.000077 -0.000014 0.000090 0.004784 10 C -0.001193 0.003648 0.001278 0.001980 11 O 0.000301 -0.000017 -0.000002 0.000024 12 H 0.008972 0.000034 -0.000004 0.000023 13 H 0.560790 -0.005163 -0.000363 0.000074 14 H -0.005163 0.567144 -0.005123 -0.000324 15 H -0.000363 -0.005123 0.564994 -0.004882 16 H 0.000074 -0.000324 -0.004882 0.535422 Mulliken charges: 1 1 C 0.103473 2 C -0.069608 3 C -0.060136 4 C -0.613094 5 C 1.413477 6 C -0.968041 7 N 0.074694 8 O -0.139139 9 O -0.121116 10 C 0.221852 11 O -0.366001 12 H 0.092778 13 H 0.105842 14 H 0.101090 15 H 0.104567 16 H 0.119360 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.222833 2 C 0.034960 3 C 0.040954 4 C -0.507252 5 C 1.413477 6 C -0.968041 7 N 0.074694 8 O -0.139139 9 O -0.121116 10 C 0.314630 11 O -0.366001 APT charges: 1 1 C -0.113595 2 C 0.044348 3 C -0.054966 4 C 0.005725 5 C -0.278986 6 C 0.159018 7 N 1.052973 8 O -0.615926 9 O -0.619401 10 C 0.905860 11 O -0.652469 12 H -0.054506 13 H 0.052253 14 H 0.048755 15 H 0.050628 16 H 0.070290 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.043305 2 C 0.094976 3 C -0.006210 4 C 0.057978 5 C -0.278986 6 C 0.159018 7 N 1.052973 8 O -0.615926 9 O -0.619401 10 C 0.851354 11 O -0.652469 Electronic spatial extent (au): = 1513.5328 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.7392 Y= 0.4739 Z= -0.3409 Tot= 6.7645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.4371 YY= -56.2442 ZZ= -67.0906 XY= 0.0744 XZ= -0.4868 YZ= -0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5131 YY= 6.6798 ZZ= -4.1666 XY= 0.0744 XZ= -0.4868 YZ= -0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.1798 YYY= -2.4285 ZZZ= 1.3362 XYY= -14.8029 XXY= -3.9520 XXZ= -0.2795 XZZ= 7.3583 YZZ= 2.7554 YYZ= -4.6023 XYZ= -0.1591 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1067.1347 YYYY= -644.4353 ZZZZ= -143.1396 XXXY= 0.2296 XXXZ= 0.5842 YYYX= -10.6997 YYYZ= -1.2421 ZZZX= 1.3024 ZZZY= 0.9624 XXYY= -312.0480 XXZZ= -231.3595 YYZZ= -147.1704 XXYZ= -2.9643 YYXZ= -8.6176 ZZXY= 3.2360 N-N= 5.789741585593D+02 E-N=-2.444382046513D+03 KE= 5.482303313704D+02 Exact polarizability: 128.065 3.845 108.878 0.979 -4.031 65.750 Approx polarizability: 207.298 7.801 176.981 1.488 -14.770 123.525 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0009 -0.0007 2.9344 5.4180 6.6205 Low frequencies --- 26.4025 101.7622 148.9429 Diagonal vibrational polarizability: 8.2218375 11.4521571 47.1299577 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 -- 26.3828 101.7618 148.9426 Red. masses -- 7.2062 8.5634 5.5204 Frc consts -- 0.0030 0.0522 0.0722 IR Inten -- 0.8831 0.7026 2.4435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.20 -0.01 0.00 0.19 -0.01 -0.01 -0.18 2 6 -0.00 -0.01 -0.17 -0.00 0.02 0.12 -0.01 0.00 0.10 3 6 -0.01 -0.01 0.01 0.00 0.02 -0.13 -0.01 0.01 0.27 4 6 -0.02 0.00 0.16 0.01 0.01 -0.23 -0.01 0.00 0.05 5 6 -0.02 0.01 0.13 -0.00 -0.01 -0.10 -0.01 -0.01 -0.18 6 6 -0.01 0.01 -0.04 -0.01 -0.00 0.05 -0.01 -0.01 -0.23 7 7 0.00 0.03 0.01 -0.00 0.04 -0.07 0.01 0.02 -0.06 8 8 -0.08 -0.30 -0.09 -0.20 -0.10 -0.21 0.20 -0.04 0.04 9 8 0.08 0.37 0.17 0.21 0.24 -0.06 -0.14 0.13 0.08 10 6 -0.01 -0.01 0.18 0.05 -0.07 0.01 0.02 -0.04 -0.16 11 8 0.06 -0.08 -0.14 -0.05 -0.15 0.42 -0.06 -0.07 0.18 12 1 -0.05 0.03 0.51 0.20 -0.05 -0.27 0.13 -0.05 -0.45 13 1 -0.02 0.00 0.28 0.02 0.01 -0.37 -0.00 0.01 0.12 14 1 -0.02 -0.01 0.03 0.01 0.02 -0.22 -0.01 0.01 0.54 15 1 0.00 -0.02 -0.29 -0.01 0.03 0.24 -0.01 0.01 0.21 16 1 -0.00 -0.01 -0.33 -0.02 0.00 0.31 -0.01 -0.01 -0.26 4 5 6 A A A Frequencies -- 168.6869 218.0296 270.1513 Red. masses -- 12.8228 2.9683 4.9602 Frc consts -- 0.2150 0.0831 0.2133 IR Inten -- 0.2496 6.7140 13.7750 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.03 0.04 0.04 0.07 0.18 0.11 0.03 2 6 0.06 0.01 0.02 0.03 -0.01 0.15 0.16 -0.06 -0.07 3 6 0.05 0.00 0.03 -0.01 -0.02 -0.03 0.00 -0.10 -0.01 4 6 0.05 -0.00 -0.00 -0.04 0.00 -0.12 -0.13 0.04 0.07 5 6 0.07 0.05 -0.02 -0.02 0.04 -0.10 -0.08 0.18 0.07 6 6 0.08 0.04 -0.04 0.02 0.05 -0.11 0.05 0.22 0.09 7 7 0.02 -0.19 -0.05 0.01 0.02 -0.06 -0.00 0.08 0.03 8 8 -0.01 -0.50 -0.13 0.10 -0.04 -0.01 -0.04 -0.12 -0.03 9 8 -0.05 -0.19 -0.02 -0.10 -0.01 -0.01 -0.12 -0.10 -0.03 10 6 -0.14 0.24 0.04 -0.05 0.03 0.22 0.02 0.08 -0.11 11 8 -0.14 0.56 0.19 0.01 -0.08 -0.06 -0.03 -0.19 0.02 12 1 -0.36 0.12 -0.05 -0.10 0.11 0.79 0.29 0.13 -0.41 13 1 0.04 -0.01 -0.00 -0.06 -0.00 -0.13 -0.27 -0.00 0.09 14 1 0.05 0.01 0.06 -0.02 -0.06 -0.03 -0.03 -0.24 -0.05 15 1 0.08 -0.00 0.04 0.06 -0.03 0.33 0.25 -0.16 -0.18 16 1 0.08 0.05 -0.05 0.08 0.05 0.19 0.33 0.16 0.01 7 8 9 A A A Frequencies -- 331.9200 380.0197 447.1201 Red. masses -- 11.1487 4.3083 3.5826 Frc consts -- 0.7237 0.3666 0.4220 IR Inten -- 3.0131 0.4517 2.5800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.14 -0.00 -0.05 -0.02 0.26 -0.05 0.01 -0.15 2 6 -0.09 0.22 -0.04 -0.04 0.00 -0.04 -0.06 -0.02 0.19 3 6 -0.18 0.19 0.02 -0.02 0.01 -0.18 -0.08 -0.03 -0.07 4 6 -0.12 0.10 0.03 0.00 -0.01 0.23 -0.07 -0.03 -0.12 5 6 -0.15 -0.01 0.02 -0.00 -0.04 0.11 -0.03 0.02 0.31 6 6 0.08 0.01 0.06 -0.02 -0.04 -0.06 -0.02 0.02 0.04 7 7 0.27 -0.07 0.03 0.01 0.01 -0.14 0.03 0.01 -0.05 8 8 0.29 -0.12 0.03 0.20 -0.03 -0.05 0.10 -0.03 -0.01 9 8 0.39 -0.13 -0.05 -0.12 0.10 -0.04 -0.01 0.02 -0.03 10 6 -0.27 -0.03 -0.03 0.01 -0.04 -0.05 0.06 -0.00 0.01 11 8 -0.29 -0.20 -0.05 0.00 0.03 0.02 0.08 0.04 -0.00 12 1 -0.18 0.00 -0.03 0.02 -0.07 -0.26 0.14 -0.04 -0.39 13 1 0.01 0.14 0.02 0.03 -0.00 0.42 -0.09 -0.04 -0.44 14 1 -0.18 0.18 0.02 -0.02 0.03 -0.46 -0.08 -0.03 -0.24 15 1 -0.06 0.19 -0.10 -0.06 0.01 -0.14 -0.04 -0.04 0.37 16 1 -0.23 0.09 -0.03 -0.07 -0.02 0.49 -0.04 0.01 -0.44 10 11 12 A A A Frequencies -- 487.1711 590.6794 660.2711 Red. masses -- 6.3168 3.7716 6.4915 Frc consts -- 0.8833 0.7753 1.6674 IR Inten -- 4.2816 3.1455 13.4720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.08 0.06 -0.02 -0.02 0.13 0.11 -0.21 0.01 2 6 -0.21 -0.13 -0.09 -0.02 -0.00 -0.17 0.21 0.09 -0.02 3 6 -0.22 -0.13 0.05 -0.02 0.01 0.23 -0.06 0.08 -0.01 4 6 -0.17 -0.09 0.02 0.00 -0.02 -0.18 -0.26 0.27 -0.02 5 6 -0.03 0.13 -0.19 -0.00 -0.04 0.03 -0.24 -0.07 -0.03 6 6 -0.08 0.08 -0.05 0.00 -0.01 0.23 -0.09 -0.06 -0.08 7 7 0.04 -0.04 0.03 0.02 0.07 -0.08 0.03 0.10 0.06 8 8 0.06 -0.04 0.05 0.11 -0.03 -0.06 -0.01 -0.05 0.02 9 8 0.17 -0.04 -0.02 -0.10 0.05 -0.05 0.03 -0.05 -0.03 10 6 0.22 0.13 0.01 0.01 -0.05 0.03 0.08 -0.26 0.03 11 8 0.23 0.07 0.05 0.02 0.02 -0.00 0.15 0.15 0.02 12 1 0.31 0.19 0.15 -0.05 -0.06 0.10 -0.03 -0.31 -0.03 13 1 -0.33 -0.13 0.20 0.03 -0.01 -0.51 -0.21 0.29 0.10 14 1 -0.21 -0.08 0.18 -0.02 0.03 0.32 -0.16 -0.30 0.13 15 1 -0.12 -0.22 -0.13 -0.03 -0.01 -0.61 0.14 0.16 0.10 16 1 -0.06 0.11 0.24 -0.05 -0.03 -0.09 0.04 -0.23 0.21 13 14 15 A A A Frequencies -- 675.8373 735.4387 751.3558 Red. masses -- 6.8484 5.8609 2.1589 Frc consts -- 1.8430 1.8677 0.7181 IR Inten -- 10.1200 4.2511 34.5016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.29 0.03 -0.08 -0.08 -0.10 -0.04 -0.00 -0.00 2 6 -0.02 -0.14 -0.00 -0.11 -0.06 0.14 -0.06 -0.04 -0.11 3 6 0.31 -0.02 0.03 0.07 -0.00 -0.12 0.05 -0.00 0.01 4 6 0.02 0.26 -0.02 0.07 -0.01 0.12 0.06 -0.03 -0.08 5 6 -0.05 0.19 0.04 0.02 -0.03 -0.22 0.02 -0.00 0.13 6 6 -0.26 -0.03 0.02 -0.06 0.03 0.25 -0.03 0.03 -0.11 7 7 -0.10 -0.10 -0.05 0.09 0.36 0.10 0.04 0.15 0.07 8 8 0.11 -0.03 0.10 0.05 -0.12 -0.02 -0.01 -0.04 0.00 9 8 0.11 0.04 -0.08 -0.04 -0.05 -0.10 0.01 -0.04 -0.03 10 6 -0.01 0.23 -0.01 0.00 -0.05 -0.03 -0.02 -0.01 0.02 11 8 -0.06 -0.07 -0.01 -0.00 0.01 0.01 -0.02 -0.01 -0.01 12 1 0.14 0.30 0.00 -0.09 -0.04 0.26 -0.00 -0.04 -0.18 13 1 -0.21 0.20 -0.13 0.06 -0.01 0.32 0.04 -0.03 0.14 14 1 0.29 -0.09 -0.04 0.11 0.13 -0.25 0.08 0.11 0.52 15 1 -0.30 0.13 -0.12 -0.21 0.02 0.08 -0.10 0.00 0.42 16 1 0.07 -0.25 -0.05 -0.06 -0.09 -0.51 0.01 0.03 0.60 16 17 18 A A A Frequencies -- 790.4042 834.3517 884.1589 Red. masses -- 1.8548 7.0847 5.6535 Frc consts -- 0.6827 2.9058 2.6039 IR Inten -- 30.4282 39.9691 23.3479 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.05 -0.01 -0.27 0.00 0.08 -0.16 -0.04 2 6 0.02 0.02 -0.03 -0.03 0.04 -0.01 0.15 0.18 -0.04 3 6 -0.02 -0.00 -0.10 -0.11 0.05 0.00 -0.22 0.07 0.01 4 6 -0.02 0.01 -0.04 -0.06 0.03 0.01 0.02 -0.18 0.05 5 6 -0.01 0.01 -0.03 -0.01 0.02 0.02 0.05 -0.06 0.00 6 6 0.01 -0.01 0.19 0.09 -0.17 -0.02 0.02 -0.11 0.02 7 7 -0.02 -0.10 -0.06 0.29 0.06 0.03 -0.18 0.10 0.02 8 8 0.03 0.03 -0.02 -0.06 0.08 -0.26 0.01 -0.09 0.18 9 8 -0.02 0.04 0.01 -0.11 -0.09 0.23 0.02 0.06 -0.20 10 6 0.00 0.02 0.00 0.04 0.32 -0.01 0.04 0.24 -0.03 11 8 0.00 -0.00 -0.00 -0.00 -0.06 0.00 -0.00 -0.05 0.01 12 1 0.02 0.02 -0.01 0.26 0.41 -0.02 0.14 0.30 0.07 13 1 -0.03 0.01 0.52 -0.04 0.04 -0.08 0.23 -0.13 -0.31 14 1 -0.03 -0.02 0.62 -0.13 -0.01 -0.02 -0.24 -0.01 -0.08 15 1 0.03 0.02 0.52 -0.15 0.15 0.03 0.21 0.13 0.21 16 1 -0.01 -0.01 0.06 -0.27 -0.36 0.09 -0.15 -0.22 0.30 19 20 21 A A A Frequencies -- 891.9849 967.9809 1002.5300 Red. masses -- 1.4859 1.3956 1.3401 Frc consts -- 0.6966 0.7704 0.7936 IR Inten -- 2.2068 1.1020 0.2178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.11 0.00 -0.01 -0.10 -0.00 0.00 0.06 2 6 -0.01 -0.02 -0.05 0.00 0.01 0.07 0.00 -0.00 -0.11 3 6 0.02 -0.01 0.04 -0.00 0.00 0.07 0.00 0.00 0.11 4 6 -0.01 0.03 0.10 0.00 -0.01 -0.10 -0.00 -0.00 -0.04 5 6 -0.00 0.00 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.01 6 6 -0.00 0.02 0.08 0.00 -0.00 0.04 0.00 -0.00 0.00 7 7 0.01 -0.03 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.00 8 8 0.01 0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 9 8 -0.01 0.01 0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.00 10 6 0.00 -0.04 -0.03 -0.01 0.01 0.04 -0.00 0.00 0.02 11 8 0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 12 1 -0.05 -0.02 0.17 0.04 -0.01 -0.20 0.02 -0.01 -0.10 13 1 -0.02 0.02 -0.57 0.00 -0.00 0.57 -0.01 0.00 0.27 14 1 0.02 -0.01 -0.28 -0.00 -0.00 -0.41 0.00 -0.02 -0.60 15 1 -0.02 -0.01 0.35 -0.00 0.00 -0.37 -0.00 0.02 0.65 16 1 0.05 0.05 0.63 0.02 0.01 0.54 -0.02 -0.01 -0.32 22 23 24 A A A Frequencies -- 1018.6824 1059.3477 1115.8643 Red. masses -- 1.8099 2.5233 3.3638 Frc consts -- 1.1066 1.6684 2.4677 IR Inten -- 0.9146 0.7605 3.1078 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.12 0.08 -0.01 -0.09 0.13 -0.01 2 6 0.00 -0.01 0.00 0.11 0.18 -0.00 -0.04 -0.09 0.00 3 6 -0.01 0.00 0.02 0.18 -0.09 0.00 0.05 -0.08 0.00 4 6 -0.01 0.01 -0.06 -0.06 -0.14 0.00 -0.05 0.22 -0.01 5 6 0.01 -0.00 0.11 -0.05 -0.01 0.00 0.02 -0.10 0.00 6 6 -0.00 0.00 -0.01 -0.05 -0.01 0.00 0.25 -0.15 -0.00 7 7 0.00 0.00 0.00 0.02 0.01 0.01 -0.03 0.04 0.01 8 8 -0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.02 0.06 9 8 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.03 0.03 -0.08 10 6 0.04 -0.01 -0.22 0.01 0.01 -0.01 0.01 0.07 0.00 11 8 -0.01 0.00 0.05 0.01 0.00 0.01 -0.00 -0.01 -0.00 12 1 -0.18 0.09 0.89 0.02 0.02 0.05 0.06 0.10 -0.02 13 1 -0.01 0.02 0.30 -0.47 -0.26 0.00 0.02 0.25 0.00 14 1 -0.02 -0.01 -0.09 0.14 -0.31 0.01 -0.07 -0.50 0.02 15 1 0.02 -0.02 -0.01 -0.03 0.34 -0.02 0.16 -0.29 -0.01 16 1 0.02 0.01 0.02 -0.58 -0.04 0.03 -0.59 -0.02 0.05 25 26 27 A A A Frequencies -- 1164.7968 1189.8486 1215.4456 Red. masses -- 1.8493 1.1516 3.0319 Frc consts -- 1.4783 0.9606 2.6390 IR Inten -- 2.2753 1.2697 65.6671 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 0.00 -0.04 -0.02 -0.00 -0.03 -0.12 0.00 2 6 -0.10 0.00 0.00 0.05 -0.05 0.00 0.01 0.02 0.00 3 6 0.05 0.04 -0.00 0.01 0.07 -0.00 -0.11 -0.03 -0.00 4 6 -0.08 -0.03 0.00 -0.03 -0.01 0.00 0.02 0.04 0.00 5 6 -0.02 0.02 0.00 0.02 0.02 -0.00 0.29 0.21 0.00 6 6 0.19 -0.02 -0.01 -0.01 0.01 0.00 0.04 0.07 -0.01 7 7 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 8 -0.02 -0.01 0.05 0.00 0.00 -0.00 -0.01 0.00 0.01 9 8 -0.01 0.02 -0.04 0.00 -0.00 0.00 -0.00 0.01 -0.01 10 6 -0.01 -0.02 -0.01 -0.00 -0.01 0.00 -0.04 -0.12 0.01 11 8 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.01 12 1 0.01 -0.01 0.03 -0.02 -0.02 -0.01 -0.30 -0.26 -0.06 13 1 -0.58 -0.17 -0.01 -0.29 -0.08 -0.00 -0.37 -0.05 -0.02 14 1 0.16 0.44 -0.01 0.13 0.57 -0.01 -0.24 -0.50 0.01 15 1 -0.45 0.33 -0.01 0.47 -0.45 0.01 -0.09 0.11 -0.01 16 1 0.16 -0.04 0.00 -0.35 -0.11 0.01 -0.37 -0.22 0.02 28 29 30 A A A Frequencies -- 1298.6335 1338.4193 1407.4559 Red. masses -- 1.5790 5.8668 10.2162 Frc consts -- 1.5690 6.1921 11.9237 IR Inten -- 3.8182 18.9418 128.9599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.00 -0.23 -0.07 0.00 -0.05 -0.01 0.01 2 6 0.01 0.03 -0.00 0.17 -0.20 0.01 0.02 0.02 -0.00 3 6 -0.01 0.04 -0.00 0.07 0.24 -0.01 0.01 0.03 -0.00 4 6 -0.02 0.05 -0.00 -0.26 -0.08 -0.00 0.01 -0.03 0.00 5 6 0.12 -0.10 0.00 0.14 -0.23 -0.00 0.01 0.02 -0.00 6 6 -0.07 -0.10 0.01 0.09 0.30 -0.01 -0.13 0.01 0.00 7 7 0.00 0.03 0.01 -0.01 -0.03 -0.02 0.57 -0.20 -0.02 8 8 0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.22 -0.02 0.28 9 8 0.00 -0.01 0.01 0.01 0.00 0.01 -0.20 0.18 -0.27 10 6 0.01 0.05 0.01 0.02 0.08 0.01 -0.03 -0.04 -0.00 11 8 -0.01 -0.02 -0.00 0.00 -0.03 0.00 -0.02 0.02 -0.00 12 1 -0.16 -0.03 -0.06 -0.18 -0.02 -0.06 0.42 0.16 0.07 13 1 -0.62 -0.11 -0.00 0.44 0.11 0.02 0.04 -0.03 0.00 14 1 -0.06 -0.15 0.00 -0.06 -0.24 0.01 -0.03 -0.12 0.00 15 1 0.14 -0.10 0.01 -0.37 0.33 -0.01 0.16 -0.11 0.01 16 1 0.63 0.25 -0.02 0.08 0.02 -0.02 0.25 0.07 -0.03 31 32 33 A A A Frequencies -- 1423.6872 1483.1799 1514.4439 Red. masses -- 1.2846 2.0750 2.4342 Frc consts -- 1.5341 2.6894 3.2894 IR Inten -- 4.9949 4.3260 8.3599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.03 0.09 -0.00 -0.17 -0.03 0.00 2 6 0.00 0.00 0.00 0.13 -0.07 0.00 0.05 0.08 -0.00 3 6 0.01 0.04 -0.00 -0.09 -0.13 0.00 0.04 -0.09 0.00 4 6 0.00 -0.02 -0.00 -0.05 0.08 -0.00 -0.14 -0.03 -0.00 5 6 0.03 0.01 0.00 0.12 -0.04 0.00 0.04 0.18 -0.00 6 6 0.03 -0.00 -0.00 -0.10 -0.06 0.00 0.09 -0.13 0.00 7 7 -0.04 0.01 0.00 0.01 0.01 0.02 -0.01 0.02 0.01 8 8 0.01 0.00 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 9 8 0.01 -0.01 0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.01 10 6 -0.02 -0.09 0.00 -0.00 -0.01 0.01 -0.03 -0.03 -0.01 11 8 -0.05 0.05 -0.02 -0.04 0.01 -0.01 0.02 -0.00 0.01 12 1 0.89 0.31 0.15 0.27 0.10 0.03 -0.15 -0.08 -0.02 13 1 -0.08 -0.04 0.00 0.05 0.12 0.00 0.56 0.16 0.00 14 1 -0.04 -0.15 0.00 0.09 0.60 -0.01 0.16 0.31 -0.01 15 1 0.08 -0.07 0.00 -0.41 0.46 -0.01 0.19 -0.03 0.00 16 1 0.15 0.03 -0.00 -0.22 0.04 0.00 0.55 0.18 -0.01 34 35 36 A A A Frequencies -- 1594.5794 1616.7469 1636.4309 Red. masses -- 13.9269 5.6334 5.9188 Frc consts -- 20.8639 8.6757 9.3385 IR Inten -- 317.2534 11.4838 39.2899 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.00 0.14 -0.12 0.00 0.28 0.15 -0.00 2 6 0.02 -0.07 0.01 -0.25 0.27 -0.01 -0.13 -0.09 0.00 3 6 0.01 0.11 -0.00 0.10 -0.22 0.00 0.16 0.24 -0.01 4 6 0.00 -0.05 0.00 -0.20 0.06 -0.00 -0.28 -0.15 0.00 5 6 -0.04 0.06 -0.00 0.20 -0.21 0.01 0.16 0.12 0.00 6 6 -0.00 -0.05 -0.02 -0.05 0.22 -0.01 -0.17 -0.24 0.01 7 7 -0.07 -0.28 0.74 -0.01 -0.04 0.06 0.00 0.05 -0.04 8 8 0.19 0.06 -0.34 0.02 0.01 -0.03 -0.00 -0.01 0.01 9 8 -0.13 0.17 -0.30 -0.01 0.02 -0.02 0.01 -0.02 0.02 10 6 0.00 -0.01 -0.00 0.04 0.02 0.01 -0.05 -0.02 -0.01 11 8 0.00 0.00 -0.00 -0.05 -0.00 -0.01 0.02 -0.00 0.00 12 1 -0.05 -0.02 0.02 0.15 0.06 0.01 0.06 0.02 0.00 13 1 -0.01 -0.05 0.01 0.28 0.20 0.00 0.44 0.04 0.01 14 1 -0.06 -0.16 -0.00 0.23 0.21 -0.00 0.01 -0.37 0.01 15 1 -0.09 0.02 0.00 0.42 -0.36 0.01 -0.09 -0.15 0.01 16 1 -0.04 0.01 -0.01 -0.03 -0.19 0.00 -0.43 -0.05 0.01 37 38 39 A A A Frequencies -- 1780.8318 2899.8442 3166.1121 Red. masses -- 10.3994 1.0837 1.0883 Frc consts -- 19.4315 5.3691 6.4277 IR Inten -- 224.9051 94.5587 1.6607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 3 6 0.02 0.04 0.00 -0.00 -0.00 0.00 -0.03 0.01 -0.00 4 6 -0.03 -0.04 -0.00 -0.00 0.00 -0.00 0.02 -0.08 0.00 5 6 -0.06 0.07 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 0.03 -0.06 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 8 -0.01 -0.00 0.01 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 0.70 -0.05 0.15 0.03 -0.08 0.01 -0.00 -0.00 0.00 11 8 -0.47 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.24 -0.41 -0.00 -0.37 0.91 -0.16 -0.00 0.01 -0.00 13 1 0.05 -0.01 -0.00 -0.00 -0.01 0.00 -0.25 0.90 -0.01 14 1 -0.00 -0.04 0.00 -0.00 -0.00 0.00 0.32 -0.09 0.00 15 1 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.09 -0.09 0.00 16 1 0.03 0.03 0.00 -0.00 0.00 0.00 -0.01 0.05 -0.00 40 41 42 A A A Frequencies -- 3180.8434 3193.3302 3201.4043 Red. masses -- 1.0888 1.0931 1.0962 Frc consts -- 6.4905 6.5676 6.6194 IR Inten -- 2.4234 4.6641 2.6495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.00 -0.01 0.05 -0.00 0.02 -0.07 0.00 2 6 -0.05 -0.05 0.00 -0.02 -0.02 0.00 -0.03 -0.03 0.00 3 6 0.04 -0.01 0.00 -0.06 0.02 -0.00 -0.03 0.01 -0.00 4 6 0.01 -0.02 0.00 -0.00 0.02 -0.00 -0.00 0.01 -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 -0.07 0.27 -0.00 0.05 -0.19 0.00 0.02 -0.08 0.00 14 1 -0.45 0.11 -0.00 0.72 -0.19 0.01 0.32 -0.09 0.00 15 1 0.54 0.56 -0.01 0.21 0.22 -0.00 0.36 0.37 -0.01 16 1 0.08 -0.29 0.01 0.15 -0.53 0.01 -0.22 0.74 -0.02 ------------------- - 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 -- 1030.767662 1654.384613 2432.346079 X 0.999960 0.008910 0.000172 Y -0.008909 0.999955 -0.003274 Z -0.000201 0.003273 0.999995 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08403 0.05235 0.03561 Rotational constants (GHZ): 1.75087 1.09088 0.74198 Zero-point vibrational energy 292278.2 (Joules/Mol) 69.85618 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 37.96 146.41 214.30 242.70 313.70 (Kelvin) 388.69 477.56 546.76 643.31 700.93 849.86 949.98 972.38 1058.13 1081.03 1137.22 1200.45 1272.11 1283.37 1392.71 1442.42 1465.66 1524.17 1605.48 1675.88 1711.93 1748.76 1868.44 1925.69 2025.02 2048.37 2133.97 2178.95 2294.24 2326.14 2354.46 2562.22 4172.23 4555.33 4576.52 4594.49 4606.11 Zero-point correction= 0.111323 (Hartree/Particle) Thermal correction to Energy= 0.120378 Thermal correction to Enthalpy= 0.121322 Thermal correction to Gibbs Free Energy= 0.075806 Sum of electronic and zero-point Energies= -550.119892 Sum of electronic and thermal Energies= -550.110837 Sum of electronic and thermal Enthalpies= -550.109893 Sum of electronic and thermal Free Energies= -550.155409 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.538 32.790 95.797 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.947 Rotational 0.889 2.981 29.807 Vibrational 73.761 26.829 25.043 Vibration 1 0.593 1.985 6.084 Vibration 2 0.604 1.948 3.420 Vibration 3 0.618 1.904 2.686 Vibration 4 0.625 1.881 2.450 Vibration 5 0.646 1.814 1.975 Vibration 6 0.674 1.728 1.595 Vibration 7 0.714 1.612 1.251 Vibration 8 0.750 1.513 1.039 Vibration 9 0.806 1.367 0.805 Vibration 10 0.843 1.278 0.691 Vibration 11 0.948 1.052 0.466 Q Log10(Q) Ln(Q) Total Bot 0.135379D-34 -34.868450 -80.287572 Total V=0 0.217014D+17 16.336487 37.616152 Vib (Bot) 0.254541D-48 -48.594242 -111.892377 Vib (Bot) 1 0.784924D+01 0.894827 2.060416 Vib (Bot) 2 0.201605D+01 0.304502 0.701141 Vib (Bot) 3 0.136180D+01 0.134114 0.308809 Vib (Bot) 4 0.119518D+01 0.077435 0.178300 Vib (Bot) 5 0.907979D+00 -0.041924 -0.096534 Vib (Bot) 6 0.715326D+00 -0.145496 -0.335016 Vib (Bot) 7 0.562259D+00 -0.250064 -0.575793 Vib (Bot) 8 0.475772D+00 -0.322601 -0.742816 Vib (Bot) 9 0.384432D+00 -0.415181 -0.955989 Vib (Bot) 10 0.341183D+00 -0.467013 -1.075336 Vib (Bot) 11 0.255213D+00 -0.593097 -1.365657 Vib (V=0) 0.408032D+03 2.610695 6.011347 Vib (V=0) 1 0.836515D+01 0.922474 2.124074 Vib (V=0) 2 0.257713D+01 0.411136 0.946676 Vib (V=0) 3 0.195069D+01 0.290189 0.668184 Vib (V=0) 4 0.179556D+01 0.254199 0.585314 Vib (V=0) 5 0.153654D+01 0.186545 0.429536 Vib (V=0) 6 0.137275D+01 0.137591 0.316816 Vib (V=0) 7 0.125242D+01 0.097750 0.225077 Vib (V=0) 8 0.119019D+01 0.075616 0.174111 Vib (V=0) 9 0.113070D+01 0.053349 0.122841 Vib (V=0) 10 0.110531D+01 0.043486 0.100130 Vib (V=0) 11 0.106137D+01 0.025866 0.059558 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.729517D+08 7.863036 18.105308 Rotational 0.729049D+06 5.862757 13.499497 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001041 0.000002040 0.000007674 2 6 -0.000001191 0.000001290 -0.000006150 3 6 0.000006769 -0.000002694 0.000000017 4 6 -0.000001999 0.000001304 0.000007125 5 6 -0.000002798 -0.000000878 -0.000006574 6 6 0.000003906 -0.000003414 -0.000008511 7 7 0.000000433 0.000008852 0.000009928 8 8 0.000002852 0.000001000 0.000000506 9 8 -0.000002613 -0.000005862 -0.000002815 10 6 -0.000004040 0.000000701 -0.000005342 11 8 0.000000654 -0.000000310 0.000001990 12 1 -0.000000771 -0.000001921 0.000001282 13 1 -0.000000509 -0.000000633 0.000000410 14 1 -0.000000909 -0.000000938 0.000000424 15 1 0.000000981 0.000000494 0.000000832 16 1 0.000000276 0.000000968 -0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009928 RMS 0.000003718 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007558 RMS 0.000002068 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 --- 0.00054 0.00746 0.01646 0.01716 0.01913 Eigenvalues --- 0.02001 0.02143 0.02521 0.02608 0.02761 Eigenvalues --- 0.02823 0.07503 0.10444 0.11054 0.11652 Eigenvalues --- 0.12409 0.12465 0.13889 0.16832 0.18129 Eigenvalues --- 0.18794 0.19367 0.19712 0.21674 0.23518 Eigenvalues --- 0.24176 0.28435 0.30059 0.30629 0.34922 Eigenvalues --- 0.35525 0.35774 0.35922 0.36149 0.41365 Eigenvalues --- 0.42873 0.45886 0.46865 0.50729 0.58719 Eigenvalues --- 0.77364 0.85460 Angle between quadratic step and forces= 83.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016208 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63148 -0.00000 0.00000 -0.00002 -0.00002 2.63147 R2 2.61178 0.00000 0.00000 0.00001 0.00001 2.61179 R3 2.04517 0.00000 0.00000 0.00000 0.00000 2.04517 R4 2.62614 0.00000 0.00000 0.00001 0.00001 2.62615 R5 2.04634 -0.00000 0.00000 -0.00000 -0.00000 2.04634 R6 2.62479 -0.00000 0.00000 -0.00001 -0.00001 2.62478 R7 2.04579 0.00000 0.00000 0.00000 0.00000 2.04580 R8 2.63829 0.00001 0.00000 0.00002 0.00002 2.63831 R9 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R10 2.64051 -0.00001 0.00000 -0.00001 -0.00001 2.64050 R11 2.80603 -0.00000 0.00000 0.00000 0.00000 2.80603 R12 2.79766 -0.00001 0.00000 -0.00004 -0.00004 2.79762 R13 2.30342 0.00000 0.00000 -0.00000 -0.00000 2.30342 R14 2.30702 0.00001 0.00000 0.00002 0.00002 2.30704 R15 2.27675 -0.00000 0.00000 -0.00001 -0.00001 2.27674 R16 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A1 2.08015 0.00000 0.00000 0.00000 0.00000 2.08016 A2 2.11238 0.00000 0.00000 0.00001 0.00001 2.11240 A3 2.09062 -0.00000 0.00000 -0.00002 -0.00002 2.09060 A4 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A5 2.08483 0.00000 0.00000 0.00001 0.00001 2.08484 A6 2.09943 -0.00000 0.00000 -0.00001 -0.00001 2.09942 A7 2.08815 -0.00000 0.00000 -0.00000 -0.00000 2.08814 A8 2.09851 -0.00000 0.00000 -0.00001 -0.00001 2.09850 A9 2.09652 0.00000 0.00000 0.00001 0.00001 2.09653 A10 2.11637 -0.00000 0.00000 -0.00000 -0.00000 2.11636 A11 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09703 A12 2.06968 0.00000 0.00000 0.00001 0.00001 2.06968 A13 2.05415 0.00000 0.00000 0.00001 0.00001 2.05416 A14 2.06358 -0.00000 0.00000 -0.00002 -0.00002 2.06355 A15 2.16372 -0.00000 0.00000 0.00001 0.00001 2.16373 A16 2.12842 -0.00000 0.00000 -0.00001 -0.00001 2.12841 A17 2.03456 0.00000 0.00000 0.00001 0.00001 2.03458 A18 2.11950 -0.00000 0.00000 -0.00000 -0.00000 2.11949 A19 2.03737 0.00000 0.00000 0.00001 0.00001 2.03738 A20 2.03801 -0.00000 0.00000 -0.00001 -0.00001 2.03800 A21 2.20584 0.00000 0.00000 -0.00000 -0.00000 2.20583 A22 2.18316 0.00000 0.00000 0.00002 0.00002 2.18318 A23 1.98562 -0.00000 0.00000 -0.00002 -0.00002 1.98559 A24 2.11397 0.00000 0.00000 0.00000 0.00000 2.11397 D1 -0.00593 0.00000 0.00000 0.00001 0.00001 -0.00592 D2 3.13299 0.00000 0.00000 0.00001 0.00001 3.13299 D3 -3.13903 -0.00000 0.00000 0.00000 0.00000 -3.13903 D4 -0.00012 -0.00000 0.00000 0.00000 0.00000 -0.00012 D5 0.02073 -0.00000 0.00000 -0.00001 -0.00001 0.02072 D6 -3.08104 0.00000 0.00000 0.00006 0.00006 -3.08097 D7 -3.12924 -0.00000 0.00000 -0.00001 -0.00001 -3.12925 D8 0.05218 0.00000 0.00000 0.00007 0.00007 0.05225 D9 -0.00592 0.00000 0.00000 0.00001 0.00001 -0.00591 D10 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D11 3.13837 0.00000 0.00000 0.00002 0.00002 3.13839 D12 0.00243 -0.00000 0.00000 0.00000 0.00000 0.00243 D13 0.00352 -0.00000 0.00000 -0.00003 -0.00003 0.00349 D14 -3.12224 -0.00000 0.00000 -0.00001 -0.00001 -3.12225 D15 3.13947 -0.00000 0.00000 -0.00002 -0.00002 3.13945 D16 0.01371 -0.00000 0.00000 0.00000 0.00000 0.01371 D17 0.01043 0.00000 0.00000 0.00003 0.00003 0.01046 D18 -3.07037 0.00000 0.00000 0.00008 0.00008 -3.07029 D19 3.13644 0.00000 0.00000 0.00001 0.00001 3.13645 D20 0.05564 -0.00000 0.00000 0.00006 0.00006 0.05570 D21 -0.02279 0.00000 0.00000 -0.00001 -0.00001 -0.02280 D22 3.07706 -0.00000 0.00000 -0.00009 -0.00009 3.07697 D23 3.05422 0.00000 0.00000 -0.00006 -0.00006 3.05415 D24 -0.12912 -0.00000 0.00000 -0.00014 -0.00014 -0.12926 D25 2.89184 -0.00000 0.00000 -0.00025 -0.00025 2.89159 D26 -0.21819 0.00000 0.00000 -0.00019 -0.00019 -0.21838 D27 -0.18484 -0.00000 0.00000 -0.00019 -0.00019 -0.18503 D28 2.98831 0.00000 0.00000 -0.00014 -0.00014 2.98818 D29 1.89606 0.00000 0.00000 0.00040 0.00040 1.89646 D30 -1.18244 -0.00000 0.00000 0.00037 0.00037 -1.18207 D31 -1.20593 0.00000 0.00000 0.00048 0.00048 -1.20545 D32 1.99876 -0.00000 0.00000 0.00045 0.00045 1.99920 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000735 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-1.001555D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3925 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3821 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0823 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3897 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0829 -DE/DX = 0.0 ! ! R6 R(3,4) 1.389 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0826 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3961 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0845 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3973 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4849 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4805 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2189 -DE/DX = 0.0 ! ! R14 R(7,9) 1.2208 -DE/DX = 0.0 ! ! R15 R(10,11) 1.2048 -DE/DX = 0.0 ! ! R16 R(10,12) 1.109 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.1839 -DE/DX = 0.0 ! ! A2 A(2,1,16) 121.0305 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.7838 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2592 -DE/DX = 0.0 ! ! A5 A(1,2,15) 119.4521 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.2885 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.642 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.2356 -DE/DX = 0.0 ! ! A9 A(4,3,14) 120.1216 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.259 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.1512 -DE/DX = 0.0 ! ! A12 A(5,4,13) 118.5838 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.6942 -DE/DX = 0.0 ! ! A14 A(4,5,10) 118.2344 -DE/DX = 0.0 ! ! A15 A(6,5,10) 123.9718 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.9494 -DE/DX = 0.0 ! ! A17 A(1,6,7) 116.572 -DE/DX = 0.0 ! ! A18 A(5,6,7) 121.4382 -DE/DX = 0.0 ! ! A19 A(6,7,8) 116.7326 -DE/DX = 0.0 ! ! A20 A(6,7,9) 116.7693 -DE/DX = 0.0 ! ! A21 A(8,7,9) 126.3852 -DE/DX = 0.0 ! ! A22 A(5,10,11) 125.086 -DE/DX = 0.0 ! ! A23 A(5,10,12) 113.7674 -DE/DX = 0.0 ! ! A24 A(11,10,12) 121.1216 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.3396 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 179.507 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.8534 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) -0.0068 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.1878 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -176.5303 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) -179.2923 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 2.9896 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3394 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.9842 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 179.8153 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 0.1389 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.2019 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) -178.8911 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 179.8786 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) 0.7856 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.5976 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -175.9192 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) 179.7045 -DE/DX = 0.0 ! ! D20 D(13,4,5,10) 3.1877 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -1.3055 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 176.3024 -DE/DX = 0.0 ! ! D23 D(10,5,6,1) 174.9938 -DE/DX = 0.0 ! ! D24 D(10,5,6,7) -7.3982 -DE/DX = 0.0 ! ! D25 D(4,5,10,11) 165.6903 -DE/DX = 0.0 ! ! D26 D(4,5,10,12) -12.5014 -DE/DX = 0.0 ! ! D27 D(6,5,10,11) -10.5905 -DE/DX = 0.0 ! ! D28 D(6,5,10,12) 171.2178 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 108.636 -DE/DX = 0.0 ! ! D30 D(1,6,7,9) -67.7489 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -69.0947 -DE/DX = 0.0 ! ! D32 D(5,6,7,9) 114.5204 -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 0.266135D+01 0.676448D+01 0.225639D+02 x -0.489134D+00 -0.124326D+01 -0.414705D+01 y 0.651317D-01 0.165548D+00 0.552210D+00 z 0.261521D+01 0.664719D+01 0.221726D+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 0.100898D+03 0.149515D+02 0.166358D+02 aniso 0.561395D+02 0.831901D+01 0.925615D+01 xx 0.112313D+03 0.166431D+02 0.185179D+02 yx 0.101203D+01 0.149967D+00 0.166861D+00 yy 0.653725D+02 0.968720D+01 0.107785D+02 zx -0.791562D+01 -0.117297D+01 -0.130511D+01 zy 0.201688D+00 0.298870D-01 0.332538D-01 zz 0.125008D+03 0.185242D+02 0.206110D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.02681466 0.13378383 -0.02230565 6 0.49895838 -0.00967443 2.56249710 6 2.96559058 -0.16284266 3.45068037 6 4.96047407 -0.18568409 1.74497285 6 4.53945433 -0.04949117 -0.85594330 6 2.03977059 0.13525056 -1.68645571 7 1.42185334 0.44226280 -4.39769496 8 1.98334445 2.45499576 -5.36691622 8 0.28617621 -1.29343840 -5.40760792 6 6.75021243 -0.25887965 -2.57132217 8 6.63563124 -0.63536581 -4.81380025 1 8.59647837 -0.09467267 -1.59352415 1 6.88961057 -0.33898730 2.41924278 1 3.33184419 -0.27385560 5.46035913 1 -1.07142739 0.00388275 3.87444678 1 -1.88438769 0.25833305 -0.73960521 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.266135D+01 0.676448D+01 0.225639D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.266135D+01 0.676448D+01 0.225639D+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 0.100898D+03 0.149515D+02 0.166358D+02 aniso 0.561395D+02 0.831901D+01 0.925615D+01 xx 0.109886D+03 0.162835D+02 0.181178D+02 yx 0.105509D+01 0.156349D+00 0.173962D+00 yy 0.654040D+02 0.969188D+01 0.107837D+02 zx -0.506306D+01 -0.750267D+00 -0.834785D+00 zy -0.149486D+01 -0.221516D+00 -0.246469D+00 zz 0.127403D+03 0.188792D+02 0.210059D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C7H5N1O3\ESSELMAN\11-Ma y-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C7H5O3N 2-nitrobenzaldehyde isomer 1\\0,1\C,0.016277973 3,0.0705172879,-0.0107236117\C,0.0103031411,0.0286670276,1.3811556273\ C,1.2067829489,-0.0378978541,2.0848964255\C,2.4103111912,-0.0696764659 ,1.3922406692\C,2.4444371829,-0.0318170041,-0.0029512369\C,1.225194167 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COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 0 hours 55 minutes 16.2 seconds. Elapsed time: 0 days 0 hours 3 minutes 29.0 seconds. File lengths (MBytes): RWF= 164 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Mon May 11 17:49:41 2026.