Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/608481/Gau-15053.inp" -scrdir="/scratch/webmo-13362/608481/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15054. 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 22-Apr-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=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=1,6=6,7=1,11=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; -------- C10H7O3N -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 4 B6 5 A5 1 D4 0 H 2 B7 1 A6 5 D5 0 C 1 B8 2 A7 3 D6 0 C 9 B9 1 A8 2 D7 0 C 10 B10 9 A9 1 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 9 B13 10 A12 11 D11 0 H 14 B14 9 A13 10 D12 0 H 13 B15 14 A14 9 D13 0 N 12 B16 13 A15 14 D14 0 O 17 B17 12 A16 13 D15 0 O 17 B18 12 A17 13 D16 0 H 11 B19 12 A18 13 D17 0 H 10 B20 9 A19 14 D18 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.09 B6 1.09 B7 1.09 B8 1.54 B9 1.4245 B10 1.4245 B11 1.4245 B12 1.4245 B13 1.4245 B14 1.09 B15 1.09 B16 1.52 B17 1.48 B18 1.258 B19 1.09 B20 1.09 A1 108. A2 108. A3 108. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. D1 0. D2 0. D3 180. D4 180. D5 -180. D6 -180. D7 20. D8 180. D9 0. D10 0. D11 0. D12 180. D13 180. D14 180. D15 0. D16 180. D17 180. D18 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,5) 1.4245 estimate D2E/DX2 ! ! R3 R(1,9) 1.54 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,8) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(4,5) 1.4245 estimate D2E/DX2 ! ! R8 R(4,7) 1.09 estimate D2E/DX2 ! ! R9 R(5,6) 1.09 estimate D2E/DX2 ! ! R10 R(9,10) 1.4245 estimate D2E/DX2 ! ! R11 R(9,14) 1.4245 estimate D2E/DX2 ! ! R12 R(10,11) 1.4245 estimate D2E/DX2 ! ! R13 R(10,21) 1.09 estimate D2E/DX2 ! ! R14 R(11,12) 1.4245 estimate D2E/DX2 ! ! R15 R(11,20) 1.09 estimate D2E/DX2 ! ! R16 R(12,13) 1.4245 estimate D2E/DX2 ! ! R17 R(12,17) 1.52 estimate D2E/DX2 ! ! R18 R(13,14) 1.4245 estimate D2E/DX2 ! ! R19 R(13,16) 1.09 estimate D2E/DX2 ! ! R20 R(14,15) 1.09 estimate D2E/DX2 ! ! R21 R(17,18) 1.48 estimate D2E/DX2 ! ! R22 R(17,19) 1.258 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.0 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,9) 132.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.0 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 108.0 estimate D2E/DX2 ! ! A8 A(3,4,5) 108.0 estimate D2E/DX2 ! ! A9 A(3,4,7) 132.0 estimate D2E/DX2 ! ! A10 A(5,4,7) 120.0 estimate D2E/DX2 ! ! A11 A(1,5,4) 108.0 estimate D2E/DX2 ! ! A12 A(1,5,6) 132.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A15 A(1,9,14) 120.0 estimate D2E/DX2 ! ! A16 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A17 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A18 A(9,10,21) 120.0 estimate D2E/DX2 ! ! A19 A(11,10,21) 120.0 estimate D2E/DX2 ! ! A20 A(10,11,12) 120.0 estimate D2E/DX2 ! ! A21 A(10,11,20) 120.0 estimate D2E/DX2 ! ! A22 A(12,11,20) 120.0 estimate D2E/DX2 ! ! A23 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A24 A(11,12,17) 120.0 estimate D2E/DX2 ! ! A25 A(13,12,17) 120.0 estimate D2E/DX2 ! ! A26 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A27 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A28 A(14,13,16) 120.0 estimate D2E/DX2 ! ! A29 A(9,14,13) 120.0 estimate D2E/DX2 ! ! A30 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A31 A(13,14,15) 120.0 estimate D2E/DX2 ! ! A32 A(12,17,18) 120.0 estimate D2E/DX2 ! ! A33 A(12,17,19) 120.0 estimate D2E/DX2 ! ! A34 A(18,17,19) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,8) 180.0 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(9,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D7 D(9,1,5,4) 180.0 estimate D2E/DX2 ! ! D8 D(9,1,5,6) 0.0 estimate D2E/DX2 ! ! D9 D(2,1,9,10) 20.0 estimate D2E/DX2 ! ! D10 D(2,1,9,14) -160.0 estimate D2E/DX2 ! ! D11 D(5,1,9,10) -160.0 estimate D2E/DX2 ! ! D12 D(5,1,9,14) 20.0 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -180.0 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(2,3,4,7) -180.0 estimate D2E/DX2 ! ! D17 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D19 D(7,4,5,1) 180.0 estimate D2E/DX2 ! ! D20 D(7,4,5,6) 0.0 estimate D2E/DX2 ! ! D21 D(1,9,10,11) 180.0 estimate D2E/DX2 ! ! D22 D(1,9,10,21) 0.0 estimate D2E/DX2 ! ! D23 D(14,9,10,11) 0.0 estimate D2E/DX2 ! ! D24 D(14,9,10,21) 180.0 estimate D2E/DX2 ! ! D25 D(1,9,14,13) 180.0 estimate D2E/DX2 ! ! D26 D(1,9,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(10,9,14,13) 0.0 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(9,10,11,12) 0.0 estimate D2E/DX2 ! ! D30 D(9,10,11,20) -180.0 estimate D2E/DX2 ! ! D31 D(21,10,11,12) 180.0 estimate D2E/DX2 ! ! D32 D(21,10,11,20) 0.0 estimate D2E/DX2 ! ! D33 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D34 D(10,11,12,17) 180.0 estimate D2E/DX2 ! ! D35 D(20,11,12,13) 180.0 estimate D2E/DX2 ! ! D36 D(20,11,12,17) 0.0 estimate D2E/DX2 ! ! D37 D(11,12,13,14) 0.0 estimate D2E/DX2 ! ! D38 D(11,12,13,16) 180.0 estimate D2E/DX2 ! ! D39 D(17,12,13,14) 180.0 estimate D2E/DX2 ! ! D40 D(17,12,13,16) 0.0 estimate D2E/DX2 ! ! D41 D(11,12,17,18) 180.0 estimate D2E/DX2 ! ! D42 D(11,12,17,19) 0.0 estimate D2E/DX2 ! ! D43 D(13,12,17,18) 0.0 estimate D2E/DX2 ! ! D44 D(13,12,17,19) 180.0 estimate D2E/DX2 ! ! D45 D(12,13,14,9) 0.0 estimate D2E/DX2 ! ! D46 D(12,13,14,15) 180.0 estimate D2E/DX2 ! ! D47 D(16,13,14,9) 180.0 estimate D2E/DX2 ! ! D48 D(16,13,14,15) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 114 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 8 0 1.354780 0.000000 1.864695 4 6 0 2.192080 -0.000000 0.712250 5 6 0 1.354780 -0.000000 -0.440195 6 1 0 1.798123 -0.000000 -1.435959 7 1 0 3.276109 -0.000000 0.598314 8 1 0 -0.943968 0.000000 1.969500 9 6 0 -1.333679 0.000000 -0.770000 10 6 0 -2.530133 0.421934 -0.122181 11 6 0 -3.763786 0.421934 -0.834431 12 6 0 -3.800985 0.000000 -2.194500 13 6 0 -2.604532 -0.421934 -2.842319 14 6 0 -1.370878 -0.421934 -2.130069 15 1 0 -0.455375 -0.744790 -2.625768 16 1 0 -2.632996 -0.744790 -3.883018 17 7 0 -5.117344 0.000000 -2.954500 18 8 0 -5.155993 -0.438373 -4.367559 19 8 0 -6.173953 0.372617 -2.382400 20 1 0 -4.679290 0.744790 -0.338732 21 1 0 -2.501669 0.744790 0.918518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 O 2.304889 1.424500 0.000000 4 C 2.304889 2.304889 1.424500 0.000000 5 C 1.424500 2.304889 2.304889 1.424500 0.000000 6 H 2.301136 3.378679 3.330296 2.184034 1.090000 7 H 3.330296 3.378679 2.301136 1.090000 2.184034 8 H 2.184034 1.090000 2.301136 3.378679 3.330296 9 C 1.540000 2.567982 3.764230 3.824662 2.708613 10 C 2.567982 2.995300 4.383863 4.813897 3.920677 11 C 3.878194 4.409862 5.801985 6.167868 5.151036 12 C 4.389000 5.248300 6.561934 6.660783 5.446054 13 C 3.878194 5.016708 6.165238 5.985021 4.650202 14 C 2.567982 3.833053 4.854419 4.577279 3.234643 15 H 2.767081 4.143277 4.898533 4.325054 2.933957 16 H 4.750285 5.971359 7.035145 6.704667 5.320723 17 N 5.909000 6.735195 8.069264 8.177575 6.943351 18 O 6.771411 7.766877 9.023487 8.943758 7.616201 19 O 6.628150 7.262852 8.652079 8.927833 7.784139 20 H 4.750285 5.055636 6.466823 6.991066 6.080708 21 H 2.767081 2.658774 4.040070 4.756946 4.156081 6 7 8 9 10 6 H 0.000000 7 H 2.514500 0.000000 8 H 4.372209 4.437251 0.000000 9 C 3.201825 4.808579 2.767081 0.000000 10 C 4.542889 5.865969 2.658774 1.424500 0.000000 11 C 5.610232 7.196590 3.998929 2.467306 1.424500 12 C 5.650257 7.608224 5.049896 2.849000 2.467306 13 C 4.641039 6.826267 5.107749 2.467306 2.849000 14 C 3.271450 5.405238 4.143277 1.424500 2.467306 15 H 2.654922 4.987323 4.680804 2.184034 3.454536 16 H 5.116407 7.453493 6.136733 3.454536 3.939000 17 N 7.080230 9.114414 6.454676 4.369000 3.859238 18 O 7.559509 9.795530 7.621787 5.267322 5.065422 19 O 8.036702 9.916006 6.814002 5.115362 4.288175 20 H 6.611770 8.044945 4.453682 3.454536 2.184034 21 H 4.958476 5.834378 2.021314 2.184034 1.090000 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 C 2.467306 1.424500 0.000000 14 C 2.849000 2.467306 1.424500 0.000000 15 H 3.939000 3.454536 2.184034 1.090000 0.000000 16 H 3.454536 2.184034 1.090000 2.184034 2.514500 17 N 2.550459 1.520000 2.550459 3.859238 4.732519 18 O 3.893759 2.598153 2.972639 4.397013 5.022304 19 O 2.864881 2.409382 3.685594 4.874885 5.831806 20 H 1.090000 2.184034 3.454536 3.939000 5.029000 21 H 2.184034 3.454536 3.939000 3.454536 4.355242 16 17 18 19 20 16 H 0.000000 17 N 2.754786 0.000000 18 O 2.587312 1.480000 0.000000 19 O 4.004851 1.258000 2.373774 0.000000 20 H 4.355242 2.754786 4.225940 2.559123 0.000000 21 H 5.029000 4.732519 6.032240 4.951792 2.514500 21 21 H 0.000000 Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.252811 0.088657 0.019289 2 6 0 2.996889 -1.089225 -0.277597 3 8 0 4.382081 -0.765616 -0.201946 4 6 0 4.494098 0.612267 0.141695 5 6 0 3.178137 1.140238 0.278425 6 1 0 3.036057 2.188621 0.540735 7 1 0 5.358965 1.256658 0.299381 8 1 0 2.476619 -2.018966 -0.507817 9 6 0 0.713342 0.048465 0.014980 10 6 0 0.033000 -1.196656 0.141497 11 6 0 -1.391010 -1.233834 0.137512 12 6 0 -2.134676 -0.025890 0.007010 13 6 0 -1.454334 1.219232 -0.119506 14 6 0 -0.030325 1.256410 -0.115521 15 1 0 0.490260 2.209153 -0.212329 16 1 0 -2.023374 2.143528 -0.219364 17 7 0 -3.654153 -0.065560 0.002758 18 8 0 -4.426794 1.189447 -0.132828 19 8 0 -4.254974 -1.165148 0.114487 20 1 0 -1.911594 -2.186577 0.234320 21 1 0 0.602039 -2.120952 0.241354 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5949608 0.2813527 0.2550857 Standard basis: 6-31G(d) (6D, 7F) There are 224 symmetry adapted cartesian basis functions of A symmetry. There are 224 symmetry adapted basis functions of A symmetry. 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 768.9293748807 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 224 RedAO= T EigKep= 4.89D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.493066139 A.U. after 17 cycles NFock= 17 Conv=0.97D-08 -V/T= 2.0118 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24420 -19.20838 -19.16714 -14.56005 -10.27754 Alpha occ. eigenvalues -- -10.27182 -10.27080 -10.25107 -10.24082 -10.23757 Alpha occ. eigenvalues -- -10.23424 -10.23073 -10.22956 -10.21634 -1.15583 Alpha occ. eigenvalues -- -1.09350 -0.94471 -0.88637 -0.83018 -0.79053 Alpha occ. eigenvalues -- -0.77546 -0.75160 -0.70461 -0.64543 -0.61756 Alpha occ. eigenvalues -- -0.60035 -0.58464 -0.55573 -0.53170 -0.50016 Alpha occ. eigenvalues -- -0.49641 -0.48296 -0.47287 -0.46378 -0.45700 Alpha occ. eigenvalues -- -0.45144 -0.44642 -0.42147 -0.39365 -0.38560 Alpha occ. eigenvalues -- -0.38357 -0.36782 -0.32068 -0.30513 -0.28523 Alpha occ. eigenvalues -- -0.27883 -0.26987 -0.26708 -0.23705 Alpha virt. eigenvalues -- -0.11774 -0.04599 -0.03712 -0.01446 0.03258 Alpha virt. eigenvalues -- 0.04956 0.05875 0.08659 0.10009 0.10940 Alpha virt. eigenvalues -- 0.12903 0.13305 0.15232 0.16022 0.17351 Alpha virt. eigenvalues -- 0.17748 0.20119 0.21648 0.23452 0.24849 Alpha virt. eigenvalues -- 0.27683 0.28930 0.32550 0.33388 0.36446 Alpha virt. eigenvalues -- 0.41320 0.47342 0.47623 0.48471 0.50113 Alpha virt. eigenvalues -- 0.51209 0.51815 0.53275 0.53680 0.53938 Alpha virt. eigenvalues -- 0.54846 0.55058 0.55647 0.56958 0.57981 Alpha virt. eigenvalues -- 0.58549 0.58937 0.60966 0.61443 0.61873 Alpha virt. eigenvalues -- 0.64754 0.66162 0.68709 0.72488 0.73036 Alpha virt. eigenvalues -- 0.76103 0.77779 0.78030 0.79407 0.80070 Alpha virt. eigenvalues -- 0.82115 0.82795 0.83706 0.85326 0.86185 Alpha virt. eigenvalues -- 0.87778 0.90346 0.91648 0.93738 0.94001 Alpha virt. eigenvalues -- 0.94625 0.95194 0.96965 0.97663 0.99439 Alpha virt. eigenvalues -- 0.99887 1.03645 1.05222 1.07847 1.10180 Alpha virt. eigenvalues -- 1.11690 1.12293 1.14117 1.17590 1.19283 Alpha virt. eigenvalues -- 1.20230 1.25007 1.28461 1.29046 1.30205 Alpha virt. eigenvalues -- 1.33785 1.34917 1.38464 1.39276 1.40222 Alpha virt. eigenvalues -- 1.40807 1.42034 1.43495 1.44622 1.46187 Alpha virt. eigenvalues -- 1.46761 1.47330 1.50417 1.51808 1.57143 Alpha virt. eigenvalues -- 1.58247 1.66135 1.69638 1.71385 1.72203 Alpha virt. eigenvalues -- 1.74843 1.75466 1.76313 1.78000 1.81694 Alpha virt. eigenvalues -- 1.82821 1.86257 1.86517 1.87649 1.88969 Alpha virt. eigenvalues -- 1.92253 1.93457 1.95393 1.97351 2.00576 Alpha virt. eigenvalues -- 2.03243 2.06357 2.07455 2.08355 2.09502 Alpha virt. eigenvalues -- 2.12148 2.13781 2.15914 2.16741 2.18601 Alpha virt. eigenvalues -- 2.20345 2.23464 2.24045 2.28100 2.29981 Alpha virt. eigenvalues -- 2.31710 2.35805 2.36929 2.40866 2.46158 Alpha virt. eigenvalues -- 2.50395 2.51416 2.54372 2.55769 2.58799 Alpha virt. eigenvalues -- 2.61625 2.63121 2.63378 2.67675 2.71219 Alpha virt. eigenvalues -- 2.72233 2.79971 2.82138 2.84237 2.87935 Alpha virt. eigenvalues -- 2.90151 2.93631 3.01457 3.05436 3.13948 Alpha virt. eigenvalues -- 3.31587 3.55155 3.77726 3.86675 3.93683 Alpha virt. eigenvalues -- 4.01723 4.06851 4.07414 4.09731 4.17416 Alpha virt. eigenvalues -- 4.26733 4.28848 4.32661 4.49315 4.68240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.816767 0.535804 -0.035307 -0.026486 0.494086 -0.026615 2 C 0.535804 4.989960 0.271579 -0.100554 -0.082892 0.006082 3 O -0.035307 0.271579 8.021114 0.289129 -0.051316 0.002772 4 C -0.026486 -0.100554 0.289129 4.889011 0.533648 -0.042231 5 C 0.494086 -0.082892 -0.051316 0.533648 5.045228 0.352929 6 H -0.026615 0.006082 0.002772 -0.042231 0.352929 0.554633 7 H 0.001282 0.004064 -0.023465 0.362492 -0.043405 0.000836 8 H -0.042384 0.350670 -0.022896 0.002859 0.005451 -0.000110 9 C 0.344475 -0.037462 0.003622 0.006310 -0.044345 -0.003828 10 C -0.035633 -0.014881 -0.000008 -0.000132 0.005456 -0.000057 11 C 0.004489 0.000303 -0.000001 0.000002 -0.000115 0.000000 12 C 0.000376 0.000005 0.000000 0.000000 0.000004 0.000000 13 C 0.004788 -0.000141 0.000000 -0.000000 0.000157 -0.000004 14 C -0.042106 0.004791 -0.000047 0.000024 -0.010409 0.001338 15 H -0.009413 0.000057 0.000000 -0.000044 0.004624 0.001823 16 H -0.000103 0.000001 -0.000000 -0.000000 -0.000003 -0.000000 17 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 18 O -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H -0.000094 0.000000 -0.000000 -0.000000 0.000001 0.000000 21 H -0.008845 0.004483 -0.000001 -0.000016 -0.000148 0.000001 7 8 9 10 11 12 1 C 0.001282 -0.042384 0.344475 -0.035633 0.004489 0.000376 2 C 0.004064 0.350670 -0.037462 -0.014881 0.000303 0.000005 3 O -0.023465 -0.022896 0.003622 -0.000008 -0.000001 0.000000 4 C 0.362492 0.002859 0.006310 -0.000132 0.000002 0.000000 5 C -0.043405 0.005451 -0.044345 0.005456 -0.000115 0.000004 6 H 0.000836 -0.000110 -0.003828 -0.000057 0.000000 0.000000 7 H 0.508065 -0.000051 -0.000115 0.000001 -0.000000 -0.000000 8 H -0.000051 0.519779 -0.007176 0.006199 0.000042 -0.000004 9 C -0.000115 -0.007176 4.737836 0.496620 -0.019290 -0.026384 10 C 0.000001 0.006199 0.496620 5.048937 0.474557 -0.024695 11 C -0.000000 0.000042 -0.019290 0.474557 5.027036 0.485916 12 C -0.000000 -0.000004 -0.026384 -0.024695 0.485916 4.826923 13 C 0.000000 0.000012 -0.016807 -0.035292 -0.064740 0.486614 14 C 0.000001 -0.000268 0.506128 -0.062824 -0.034098 -0.028055 15 H 0.000001 -0.000003 -0.034831 0.005088 0.000187 0.002766 16 H 0.000000 0.000000 0.002788 0.000204 0.004846 -0.030962 17 N -0.000000 -0.000000 -0.000079 0.002841 -0.038663 0.167891 18 O 0.000000 0.000000 -0.000003 -0.000004 0.002344 -0.051565 19 O -0.000000 0.000000 -0.000006 0.000630 0.002705 -0.066637 20 H 0.000000 0.000001 0.002811 -0.032476 0.346884 -0.030028 21 H 0.000000 0.003081 -0.037881 0.350504 -0.034597 0.002814 13 14 15 16 17 18 1 C 0.004788 -0.042106 -0.009413 -0.000103 -0.000000 -0.000000 2 C -0.000141 0.004791 0.000057 0.000001 -0.000000 0.000000 3 O 0.000000 -0.000047 0.000000 -0.000000 0.000000 0.000000 4 C -0.000000 0.000024 -0.000044 -0.000000 0.000000 0.000000 5 C 0.000157 -0.010409 0.004624 -0.000003 -0.000000 0.000000 6 H -0.000004 0.001338 0.001823 -0.000000 -0.000000 0.000000 7 H 0.000000 0.000001 0.000001 0.000000 -0.000000 0.000000 8 H 0.000012 -0.000268 -0.000003 0.000000 -0.000000 0.000000 9 C -0.016807 0.506128 -0.034831 0.002788 -0.000079 -0.000003 10 C -0.035292 -0.062824 0.005088 0.000204 0.002841 -0.000004 11 C -0.064740 -0.034098 0.000187 0.004846 -0.038663 0.002344 12 C 0.486614 -0.028055 0.002766 -0.030962 0.167891 -0.051565 13 C 5.033130 0.454820 -0.037866 0.345069 -0.035289 0.005569 14 C 0.454820 5.053460 0.357985 -0.030872 0.003455 0.000600 15 H -0.037866 0.357985 0.556451 -0.003856 -0.000048 -0.000001 16 H 0.345069 -0.030872 -0.003856 0.510785 -0.006454 0.015373 17 N -0.035289 0.003455 -0.000048 -0.006454 6.221476 0.225096 18 O 0.005569 0.000600 -0.000001 0.015373 0.225096 8.242475 19 O 0.004435 -0.000017 0.000000 0.000140 0.246726 -0.062937 20 H 0.005142 0.000207 0.000010 -0.000114 -0.009247 0.000072 21 H 0.000239 0.005127 -0.000133 0.000010 -0.000051 0.000000 19 20 21 1 C 0.000000 -0.000094 -0.008845 2 C 0.000000 0.000000 0.004483 3 O 0.000000 -0.000000 -0.000001 4 C 0.000000 -0.000000 -0.000016 5 C 0.000000 0.000001 -0.000148 6 H 0.000000 0.000000 0.000001 7 H -0.000000 0.000000 0.000000 8 H 0.000000 0.000001 0.003081 9 C -0.000006 0.002811 -0.037881 10 C 0.000630 -0.032476 0.350504 11 C 0.002705 0.346884 -0.034597 12 C -0.066637 -0.030028 0.002814 13 C 0.004435 0.005142 0.000239 14 C -0.000017 0.000207 0.005127 15 H 0.000000 0.000010 -0.000133 16 H 0.000140 -0.000114 0.000010 17 N 0.246726 -0.009247 -0.000051 18 O -0.062937 0.000072 0.000000 19 O 8.175230 0.013652 0.000001 20 H 0.013652 0.523148 -0.003881 21 H 0.000001 -0.003881 0.568118 Mulliken charges: 1 1 C 0.024918 2 C 0.068131 3 O -0.455174 4 C 0.085988 5 C -0.208948 6 H 0.152432 7 H 0.190294 8 H 0.184798 9 C 0.127617 10 C -0.185033 11 C -0.157805 12 C 0.285021 13 C -0.149835 14 C -0.179240 15 H 0.157202 16 H 0.193148 17 N 0.222345 18 O -0.377020 19 O -0.313922 20 H 0.183912 21 H 0.151173 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024918 2 C 0.252929 3 O -0.455174 4 C 0.276282 5 C -0.056517 9 C 0.127617 10 C -0.033860 11 C 0.026107 12 C 0.285021 13 C 0.043313 14 C -0.022039 17 N 0.222345 18 O -0.377020 19 O -0.313922 Electronic spatial extent (au): = 3882.2863 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.0468 Y= 0.0975 Z= 0.2433 Tot= 6.0524 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.3824 YY= -70.1917 ZZ= -81.4202 XY= 8.3074 XZ= 1.0217 YZ= 1.0231 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7176 YY= 14.4731 ZZ= 3.2445 XY= 8.3074 XZ= 1.0217 YZ= 1.0231 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 151.3239 YYY= -2.7631 ZZZ= -1.3169 XYY= 13.5703 XXY= 20.9034 XXZ= 9.8458 XZZ= -14.2807 YZZ= -2.1366 YYZ= 0.2240 XYZ= 3.7124 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4713.6078 YYYY= -512.8396 ZZZZ= -92.5186 XXXY= 234.5188 XXXZ= 36.5726 YYYX= -0.2952 YYYZ= 2.4984 ZZZX= -5.7168 ZZZY= -0.2029 XXYY= -797.9704 XXZZ= -729.8301 YYZZ= -114.8798 XXYZ= 20.9559 YYXZ= 3.1854 ZZXY= -4.4440 N-N= 7.689293748807D+02 E-N=-3.087224765934D+03 KE= 6.577180979325D+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 -0.036689438 0.001251012 0.027278200 2 6 0.043978696 0.000582049 -0.067441586 3 8 -0.009154521 -0.000004500 -0.018791191 4 6 -0.076651068 -0.000042754 -0.041922754 5 6 0.034683957 -0.001812895 0.038741625 6 1 -0.009129010 0.000479991 0.001840464 7 1 -0.004510046 0.000195369 0.028828703 8 1 0.022924080 -0.001845606 0.021276340 9 6 0.026280940 -0.000504714 0.005471989 10 6 -0.011969061 -0.007295561 -0.027362294 11 6 0.012151056 -0.003830327 -0.001413128 12 6 -0.000681830 -0.002391374 -0.007957118 13 6 0.004096261 0.003111809 0.011374679 14 6 -0.028317216 0.007766925 0.004518916 15 1 -0.004071915 0.000650961 0.001165087 16 1 -0.003141324 0.001764626 0.004095189 17 7 -0.031376136 -0.018003641 -0.075983333 18 8 0.015667443 0.037344168 0.127662353 19 8 0.056433040 -0.017321154 -0.022264720 20 1 0.002650376 -0.001398053 -0.003383826 21 1 -0.003174286 0.001303669 -0.005733596 ------------------------------------------------------------------- Cartesian Forces: Max 0.127662353 RMS 0.029093006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133358117 RMS 0.020975112 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.01179 0.01254 Eigenvalues --- 0.01336 0.01518 0.01588 0.01614 0.01750 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22672 0.22978 0.23443 0.24000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.28519 0.30367 0.34570 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.37470 0.38375 0.38396 0.38761 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.80350 RFO step: Lambda=-1.02499404D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.05609353 RMS(Int)= 0.00114389 Iteration 2 RMS(Cart)= 0.00138052 RMS(Int)= 0.00004742 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00004740 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.03987 0.00000 -0.04562 -0.04565 2.64626 R2 2.69191 -0.00934 0.00000 -0.00927 -0.00935 2.68257 R3 2.91018 -0.03501 0.00000 -0.05461 -0.05461 2.85557 R4 2.69191 -0.05104 0.00000 -0.06046 -0.06040 2.63151 R5 2.05980 -0.00921 0.00000 -0.01236 -0.01236 2.04744 R6 2.69191 -0.04767 0.00000 -0.05680 -0.05673 2.63518 R7 2.69191 -0.05123 0.00000 -0.05924 -0.05926 2.63266 R8 2.05980 -0.00750 0.00000 -0.01006 -0.01006 2.04974 R9 2.05980 -0.00539 0.00000 -0.00724 -0.00724 2.05256 R10 2.69191 -0.01456 0.00000 -0.01661 -0.01663 2.67528 R11 2.69191 -0.01679 0.00000 -0.01923 -0.01925 2.67266 R12 2.69191 -0.03266 0.00000 -0.03791 -0.03791 2.65400 R13 2.05980 -0.00517 0.00000 -0.00694 -0.00694 2.05286 R14 2.69191 -0.02794 0.00000 -0.03275 -0.03273 2.65919 R15 2.05980 -0.00418 0.00000 -0.00561 -0.00561 2.05419 R16 2.69191 -0.02969 0.00000 -0.03481 -0.03479 2.65713 R17 2.87238 -0.04998 0.00000 -0.07440 -0.07440 2.79798 R18 2.69191 -0.03173 0.00000 -0.03690 -0.03690 2.65501 R19 2.05980 -0.00435 0.00000 -0.00584 -0.00584 2.05396 R20 2.05980 -0.00414 0.00000 -0.00556 -0.00556 2.05424 R21 2.79679 -0.13336 0.00000 -0.17991 -0.17991 2.61688 R22 2.37728 -0.06265 0.00000 -0.04182 -0.04182 2.33546 A1 1.88496 -0.01379 0.00000 -0.02079 -0.02090 1.86405 A2 2.09440 0.02434 0.00000 0.04033 0.04038 2.13477 A3 2.30383 -0.01056 0.00000 -0.01953 -0.01948 2.28435 A4 1.88496 0.01517 0.00000 0.02741 0.02742 1.91238 A5 2.09440 0.02319 0.00000 0.05720 0.05719 2.15158 A6 2.30383 -0.03837 0.00000 -0.08461 -0.08462 2.21921 A7 1.88496 -0.00893 0.00000 -0.02115 -0.02100 1.86396 A8 1.88496 0.01582 0.00000 0.02759 0.02762 1.91258 A9 2.30383 -0.03695 0.00000 -0.08069 -0.08071 2.22312 A10 2.09440 0.02113 0.00000 0.05311 0.05309 2.14748 A11 1.88496 -0.00828 0.00000 -0.01305 -0.01315 1.87181 A12 2.30383 -0.00368 0.00000 -0.01148 -0.01143 2.29240 A13 2.09440 0.01196 0.00000 0.02454 0.02458 2.11898 A14 2.09440 0.00825 0.00000 0.01360 0.01362 2.10802 A15 2.09440 -0.00308 0.00000 -0.00584 -0.00581 2.08858 A16 2.09440 -0.00516 0.00000 -0.00776 -0.00781 2.08659 A17 2.09440 0.00235 0.00000 0.00518 0.00515 2.09955 A18 2.09440 0.00243 0.00000 0.00571 0.00572 2.10012 A19 2.09440 -0.00478 0.00000 -0.01089 -0.01088 2.08351 A20 2.09440 -0.00624 0.00000 -0.01192 -0.01190 2.08250 A21 2.09440 0.00489 0.00000 0.01003 0.01002 2.10441 A22 2.09440 0.00135 0.00000 0.00189 0.00188 2.09627 A23 2.09440 0.01248 0.00000 0.02068 0.02073 2.11512 A24 2.09440 -0.00562 0.00000 -0.00927 -0.00930 2.08510 A25 2.09440 -0.00686 0.00000 -0.01141 -0.01143 2.08296 A26 2.09440 -0.00661 0.00000 -0.01277 -0.01274 2.08165 A27 2.09440 -0.00008 0.00000 -0.00142 -0.00143 2.09297 A28 2.09440 0.00669 0.00000 0.01419 0.01417 2.10857 A29 2.09440 0.00318 0.00000 0.00659 0.00657 2.10096 A30 2.09440 -0.00055 0.00000 -0.00091 -0.00090 2.09350 A31 2.09440 -0.00263 0.00000 -0.00569 -0.00567 2.08872 A32 2.09440 -0.01721 0.00000 -0.02953 -0.02953 2.06487 A33 2.09440 -0.00019 0.00000 -0.00033 -0.00033 2.09406 A34 2.09440 0.01741 0.00000 0.02986 0.02986 2.12426 D1 0.00000 0.00047 0.00000 0.00243 0.00244 0.00244 D2 3.14159 0.00133 0.00000 0.00682 0.00700 -3.13459 D3 3.14159 -0.00023 0.00000 -0.00127 -0.00135 3.14025 D4 -0.00000 0.00063 0.00000 0.00312 0.00321 0.00321 D5 -0.00000 -0.00061 0.00000 -0.00317 -0.00309 -0.00309 D6 3.14159 -0.00006 0.00000 -0.00038 -0.00037 3.14122 D7 3.14159 0.00020 0.00000 0.00114 0.00114 -3.14045 D8 0.00000 0.00075 0.00000 0.00393 0.00386 0.00386 D9 0.34907 0.00183 0.00000 0.01028 0.01032 0.35939 D10 -2.79253 0.00153 0.00000 0.00868 0.00871 -2.78382 D11 -2.79253 0.00094 0.00000 0.00555 0.00552 -2.78701 D12 0.34907 0.00063 0.00000 0.00395 0.00391 0.35297 D13 -0.00000 -0.00014 0.00000 -0.00076 -0.00083 -0.00083 D14 -3.14159 -0.00114 0.00000 -0.00588 -0.00562 3.13598 D15 0.00000 -0.00024 0.00000 -0.00119 -0.00116 -0.00116 D16 3.14159 -0.00006 0.00000 -0.00028 -0.00034 3.14125 D17 0.00000 0.00053 0.00000 0.00269 0.00266 0.00266 D18 3.14159 0.00005 0.00000 0.00030 0.00027 -3.14133 D19 3.14159 0.00038 0.00000 0.00191 0.00188 -3.13971 D20 -0.00000 -0.00010 0.00000 -0.00048 -0.00051 -0.00051 D21 3.14159 0.00026 0.00000 0.00130 0.00129 -3.14030 D22 -0.00000 0.00106 0.00000 0.00531 0.00532 0.00532 D23 0.00000 0.00057 0.00000 0.00290 0.00290 0.00290 D24 3.14159 0.00137 0.00000 0.00692 0.00693 -3.13466 D25 3.14159 -0.00013 0.00000 -0.00064 -0.00065 3.14095 D26 0.00000 0.00028 0.00000 0.00143 0.00143 0.00143 D27 -0.00000 -0.00044 0.00000 -0.00225 -0.00224 -0.00224 D28 3.14159 -0.00003 0.00000 -0.00018 -0.00017 3.14143 D29 0.00000 -0.00035 0.00000 -0.00178 -0.00179 -0.00179 D30 3.14159 0.00013 0.00000 0.00067 0.00067 -3.14092 D31 3.14159 -0.00115 0.00000 -0.00580 -0.00579 3.13580 D32 0.00000 -0.00066 0.00000 -0.00334 -0.00333 -0.00333 D33 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 D34 3.14159 0.00019 0.00000 0.00096 0.00096 -3.14063 D35 3.14159 -0.00048 0.00000 -0.00244 -0.00244 3.13915 D36 0.00000 -0.00030 0.00000 -0.00150 -0.00149 -0.00149 D37 0.00000 0.00012 0.00000 0.00064 0.00065 0.00065 D38 3.14159 0.00001 0.00000 0.00007 0.00008 -3.14151 D39 3.14159 -0.00006 0.00000 -0.00030 -0.00030 3.14129 D40 -0.00000 -0.00017 0.00000 -0.00087 -0.00087 -0.00087 D41 3.14159 -0.00004 0.00000 -0.00018 -0.00017 3.14142 D42 -0.00000 -0.00012 0.00000 -0.00066 -0.00065 -0.00065 D43 0.00000 0.00014 0.00000 0.00077 0.00076 0.00076 D44 3.14159 0.00006 0.00000 0.00029 0.00028 -3.14131 D45 -0.00000 0.00009 0.00000 0.00048 0.00048 0.00048 D46 3.14159 -0.00032 0.00000 -0.00159 -0.00159 3.14001 D47 3.14159 0.00021 0.00000 0.00105 0.00105 -3.14054 D48 -0.00000 -0.00020 0.00000 -0.00102 -0.00101 -0.00101 Item Value Threshold Converged? Maximum Force 0.133358 0.000450 NO RMS Force 0.020975 0.000300 NO Maximum Displacement 0.246221 0.001800 NO RMS Displacement 0.055979 0.001200 NO Predicted change in Energy=-4.787970D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043429 0.001006 -0.002975 2 6 0 0.012696 -0.009169 1.396205 3 8 0 1.342420 -0.011577 1.809708 4 6 0 2.123640 -0.003913 0.654628 5 6 0 1.297980 0.001683 -0.467467 6 1 0 1.709178 0.007791 -1.472775 7 1 0 3.206512 -0.002989 0.592113 8 1 0 -0.868544 -0.018296 2.026453 9 6 0 -1.351861 0.004202 -0.758900 10 6 0 -2.549517 0.425220 -0.132347 11 6 0 -3.760239 0.422616 -0.844096 12 6 0 -3.769680 -0.000516 -2.186121 13 6 0 -2.589802 -0.420044 -2.825632 14 6 0 -1.381383 -0.416305 -2.108931 15 1 0 -0.465531 -0.740734 -2.596432 16 1 0 -2.620799 -0.742704 -3.863083 17 7 0 -5.044033 -0.003420 -2.939964 18 8 0 -5.025698 -0.424232 -4.259143 19 8 0 -6.088033 0.363251 -2.389513 20 1 0 -4.682398 0.745544 -0.367671 21 1 0 -2.540186 0.756828 0.902089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400343 0.000000 3 O 2.281787 1.392536 0.000000 4 C 2.264652 2.237420 1.394479 0.000000 5 C 1.419553 2.263923 2.277647 1.393141 0.000000 6 H 2.287353 3.333075 3.302965 2.167431 1.086169 7 H 3.303976 3.293488 2.226533 1.084675 2.182940 8 H 2.190837 1.083457 2.221573 3.291698 3.303614 9 C 1.511102 2.550818 3.722518 3.751964 2.665820 10 C 2.545029 3.014979 4.371446 4.758348 3.885218 11 C 3.834048 4.409130 5.767870 6.086718 5.089658 12 C 4.318689 5.209558 6.488476 6.542253 5.351163 13 C 3.824747 4.976517 6.092256 5.873832 4.566579 14 C 2.529688 3.794100 4.789430 4.482467 3.169874 15 H 2.730269 4.087180 4.818135 4.220913 2.862454 16 H 4.700678 5.927350 6.958606 6.592816 5.238430 17 N 5.799307 6.661299 7.959034 8.018517 6.806937 18 O 6.566491 7.585556 8.806484 8.685324 7.385602 19 O 6.508765 7.189523 8.543159 8.765453 7.640561 20 H 4.712470 5.071958 6.450786 6.923072 6.027289 21 H 2.761196 2.710739 4.060646 4.731938 4.144568 6 7 8 9 10 6 H 0.000000 7 H 2.550664 0.000000 8 H 4.346254 4.320144 0.000000 9 C 3.143181 4.754371 2.827065 0.000000 10 C 4.484135 5.817222 2.771786 1.415699 0.000000 11 C 5.521036 7.125970 4.098336 2.445939 1.404437 12 C 5.525107 7.509050 5.114947 2.807637 2.426527 13 C 4.527084 6.741822 5.163997 2.446194 2.823097 14 C 3.183727 5.339967 4.186027 1.414313 2.445318 15 H 2.559737 4.918840 4.696318 2.171873 3.431349 16 H 5.002551 7.372483 6.187229 3.435699 3.909925 17 N 6.910761 8.974801 6.488469 4.288267 3.780086 18 O 7.301304 9.564591 7.546883 5.092380 4.887073 19 O 7.858960 9.767946 6.847583 5.021866 4.197586 20 H 6.528229 7.982254 4.567359 3.434403 2.169601 21 H 4.925254 5.804993 2.158564 2.176567 1.086328 11 12 13 14 15 11 C 0.000000 12 C 1.407182 0.000000 13 C 2.450813 1.406090 0.000000 14 C 2.821799 2.425448 1.404973 0.000000 15 H 3.908857 3.410817 2.160532 1.087058 0.000000 16 H 3.430828 2.164018 1.086911 2.172496 2.499917 17 N 2.494453 1.480630 2.491966 3.778372 4.650196 18 O 3.739129 2.460598 2.826405 4.231372 4.864145 19 O 2.794720 2.355516 3.611283 4.779015 5.733595 20 H 1.087033 2.167122 3.432073 3.908782 4.995834 21 H 2.156244 3.409144 3.909398 3.432973 4.334343 16 17 18 19 20 16 H 0.000000 17 N 2.696433 0.000000 18 O 2.458013 1.384793 0.000000 19 O 3.926354 1.235872 2.290022 0.000000 20 H 4.322381 2.703408 4.077963 2.491947 0.000000 21 H 4.996194 4.648504 5.849016 4.855591 2.490279 21 21 H 0.000000 Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.204632 0.061734 0.017339 2 6 0 2.982918 -1.064726 -0.276460 3 8 0 4.332920 -0.732093 -0.198955 4 6 0 4.396242 0.617544 0.146072 5 6 0 3.106251 1.125805 0.281851 6 1 0 2.932161 2.164350 0.548085 7 1 0 5.287204 1.217983 0.295003 8 1 0 2.560297 -2.030581 -0.526252 9 6 0 0.694031 0.022950 0.014451 10 6 0 0.000575 -1.204538 0.143281 11 6 0 -1.403639 -1.228924 0.137766 12 6 0 -2.113246 -0.021024 0.005124 13 6 0 -1.441715 1.207809 -0.121782 14 6 0 -0.036878 1.226656 -0.116484 15 1 0 0.489033 2.172847 -0.215660 16 1 0 -2.010480 2.128484 -0.222968 17 7 0 -3.593708 -0.042775 0.000136 18 8 0 -4.267694 1.159746 -0.131543 19 8 0 -4.195960 -1.116241 0.111224 20 1 0 -1.940715 -2.168787 0.237003 21 1 0 0.549307 -2.135872 0.251072 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6808801 0.2918980 0.2645974 Standard basis: 6-31G(d) (6D, 7F) There are 224 symmetry adapted cartesian basis functions of A symmetry. There are 224 symmetry adapted basis functions of A symmetry. 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 782.8452619087 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 224 RedAO= T EigKep= 4.40D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608481/Gau-15054.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000219 0.000452 0.000519 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.545495392 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0106 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 -0.030833714 0.000950553 0.018113368 2 6 0.021342229 0.001254831 -0.042259973 3 8 -0.006745683 -0.000005011 -0.011665323 4 6 -0.041461253 -0.000073756 -0.028433624 5 6 0.027910274 -0.001703187 0.020724212 6 1 -0.006797785 0.000566309 0.000499087 7 1 -0.002643280 0.000071290 0.021946926 8 1 0.016233566 -0.001383689 0.015674740 9 6 0.021273493 -0.000363651 0.005188013 10 6 -0.006013959 -0.004453165 -0.014743295 11 6 0.006040312 -0.001606561 0.001348594 12 6 -0.003284772 -0.001532013 -0.006777434 13 6 0.004806540 0.000844882 0.004583216 14 6 -0.015382256 0.004481824 0.001806937 15 1 -0.001683531 0.000035793 0.000682970 16 1 -0.002204130 0.001158884 0.002641283 17 7 -0.012416009 -0.023742485 -0.082686789 18 8 0.006103858 0.032218671 0.105454335 19 8 0.025226555 -0.007062956 -0.007581044 20 1 0.001315478 -0.000871494 -0.002347940 21 1 -0.000785932 0.001214931 -0.002168262 ------------------------------------------------------------------- Cartesian Forces: Max 0.105454335 RMS 0.021884746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110167333 RMS 0.014171093 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.24D-02 DEPred=-4.79D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0259D-01 Trust test= 1.10D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.01171 0.01258 Eigenvalues --- 0.01339 0.01517 0.01609 0.01636 0.01749 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.13607 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16048 Eigenvalues --- 0.21597 0.22006 0.22780 0.23075 0.23693 Eigenvalues --- 0.24210 0.25000 0.25000 0.25000 0.25181 Eigenvalues --- 0.25578 0.28813 0.31607 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34929 Eigenvalues --- 0.37283 0.38195 0.38363 0.38762 0.41640 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.48753 0.83500 RFO step: Lambda=-1.74804098D-02 EMin= 2.30000010D-03 Quartic linear search produced a step of 1.37366. Iteration 1 RMS(Cart)= 0.06537465 RMS(Int)= 0.02464863 Iteration 2 RMS(Cart)= 0.01891350 RMS(Int)= 0.00478954 Iteration 3 RMS(Cart)= 0.00451522 RMS(Int)= 0.00019087 Iteration 4 RMS(Cart)= 0.00000209 RMS(Int)= 0.00019086 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64626 -0.02246 -0.06271 0.00346 -0.05931 2.58696 R2 2.68257 0.00344 -0.01284 0.04908 0.03588 2.71844 R3 2.85557 -0.02261 -0.07502 -0.00953 -0.08454 2.77102 R4 2.63151 -0.03043 -0.08297 -0.00592 -0.08858 2.54293 R5 2.04744 -0.00407 -0.01698 0.00896 -0.00803 2.03941 R6 2.63518 -0.02767 -0.07793 -0.00115 -0.07882 2.55637 R7 2.63266 -0.02831 -0.08140 0.00811 -0.07343 2.55923 R8 2.04974 -0.00390 -0.01382 0.00351 -0.01031 2.03943 R9 2.05256 -0.00303 -0.00994 0.00109 -0.00885 2.04371 R10 2.67528 -0.00720 -0.02285 0.00619 -0.01667 2.65861 R11 2.67266 -0.00713 -0.02644 0.01368 -0.01279 2.65988 R12 2.65400 -0.01496 -0.05208 0.02120 -0.03087 2.62313 R13 2.05286 -0.00170 -0.00953 0.00879 -0.00074 2.05212 R14 2.65919 -0.01205 -0.04496 0.02267 -0.02226 2.63693 R15 2.05419 -0.00240 -0.00770 0.00049 -0.00721 2.04698 R16 2.65713 -0.01240 -0.04779 0.02640 -0.02137 2.63575 R17 2.79798 -0.02401 -0.10220 0.04553 -0.05667 2.74131 R18 2.65501 -0.01450 -0.05069 0.02109 -0.02961 2.62541 R19 2.05396 -0.00280 -0.00802 -0.00141 -0.00943 2.04453 R20 2.05424 -0.00174 -0.00764 0.00465 -0.00299 2.05125 R21 2.61688 -0.11017 -0.24714 -0.20002 -0.44716 2.16972 R22 2.33546 -0.02678 -0.05744 0.02021 -0.03724 2.29822 A1 1.86405 -0.00918 -0.02872 -0.00233 -0.03153 1.83252 A2 2.13477 0.01579 0.05547 0.00410 0.05975 2.19452 A3 2.28435 -0.00661 -0.02676 -0.00170 -0.02827 2.25609 A4 1.91238 0.00802 0.03767 -0.01633 0.02150 1.93388 A5 2.15158 0.01871 0.07856 0.03620 0.11467 2.26625 A6 2.21921 -0.02674 -0.11624 -0.01984 -0.13617 2.08305 A7 1.86396 -0.00096 -0.02884 0.03878 0.01063 1.87459 A8 1.91258 0.00748 0.03794 -0.02352 0.01446 1.92704 A9 2.22312 -0.02604 -0.11087 -0.02599 -0.13689 2.08623 A10 2.14748 0.01856 0.07293 0.04952 0.12241 2.26989 A11 1.87181 -0.00536 -0.01806 0.00346 -0.01512 1.85668 A12 2.29240 -0.00358 -0.01571 -0.01537 -0.03082 2.26158 A13 2.11898 0.00895 0.03377 0.01191 0.04594 2.16492 A14 2.10802 0.00366 0.01871 -0.01176 0.00697 2.11498 A15 2.08858 0.00023 -0.00799 0.02012 0.01215 2.10073 A16 2.08659 -0.00390 -0.01073 -0.00835 -0.01914 2.06745 A17 2.09955 0.00213 0.00707 0.00401 0.01106 2.11061 A18 2.10012 0.00004 0.00786 -0.01931 -0.01145 2.08867 A19 2.08351 -0.00217 -0.01495 0.01534 0.00039 2.08391 A20 2.08250 -0.00235 -0.01634 0.01546 -0.00085 2.08164 A21 2.10441 0.00271 0.01376 -0.00317 0.01058 2.11500 A22 2.09627 -0.00035 0.00258 -0.01229 -0.00973 2.08655 A23 2.11512 0.00447 0.02847 -0.02822 0.00029 2.11542 A24 2.08510 -0.00337 -0.01277 0.00081 -0.01199 2.07311 A25 2.08296 -0.00111 -0.01570 0.02742 0.01169 2.09466 A26 2.08165 -0.00296 -0.01750 0.01280 -0.00469 2.07696 A27 2.09297 -0.00089 -0.00196 -0.00773 -0.00971 2.08326 A28 2.10857 0.00385 0.01947 -0.00507 0.01439 2.12296 A29 2.10096 0.00260 0.00902 0.00432 0.01331 2.11428 A30 2.09350 -0.00102 -0.00123 -0.00759 -0.00881 2.08469 A31 2.08872 -0.00158 -0.00779 0.00328 -0.00451 2.08421 A32 2.06487 -0.00940 -0.04056 0.01162 -0.02894 2.03593 A33 2.09406 -0.00131 -0.00046 -0.01040 -0.01086 2.08321 A34 2.12426 0.01071 0.04102 -0.00123 0.03979 2.16405 D1 0.00244 0.00021 0.00336 -0.01587 -0.01256 -0.01011 D2 -3.13459 0.00096 0.00962 -0.02309 -0.01334 3.13525 D3 3.14025 -0.00023 -0.00185 0.00356 0.00194 -3.14100 D4 0.00321 0.00052 0.00441 -0.00366 0.00115 0.00436 D5 -0.00309 -0.00028 -0.00425 0.01694 0.01263 0.00953 D6 3.14122 0.00013 -0.00051 0.01402 0.01341 -3.12856 D7 -3.14045 0.00014 0.00157 -0.00479 -0.00283 3.13991 D8 0.00386 0.00056 0.00531 -0.00771 -0.00205 0.00182 D9 0.35939 0.00098 0.01418 -0.07972 -0.06565 0.29373 D10 -2.78382 0.00085 0.01196 -0.06827 -0.05634 -2.84016 D11 -2.78701 0.00044 0.00758 -0.05512 -0.04750 -2.83451 D12 0.35297 0.00030 0.00537 -0.04366 -0.03818 0.31479 D13 -0.00083 -0.00006 -0.00115 0.00848 0.00765 0.00681 D14 3.13598 -0.00068 -0.00772 0.01624 0.00911 -3.13810 D15 -0.00116 -0.00016 -0.00159 0.00243 0.00084 -0.00031 D16 3.14125 -0.00018 -0.00047 -0.00720 -0.00673 3.13452 D17 0.00266 0.00028 0.00365 -0.01216 -0.00849 -0.00583 D18 -3.14133 -0.00011 0.00037 -0.00965 -0.00936 3.13250 D19 -3.13971 0.00027 0.00259 -0.00308 -0.00003 -3.13974 D20 -0.00051 -0.00011 -0.00070 -0.00056 -0.00090 -0.00141 D21 -3.14030 0.00024 0.00177 0.00159 0.00331 -3.13699 D22 0.00532 0.00079 0.00731 -0.00948 -0.00216 0.00317 D23 0.00290 0.00037 0.00399 -0.00988 -0.00586 -0.00296 D24 -3.13466 0.00091 0.00953 -0.02094 -0.01133 3.13720 D25 3.14095 -0.00012 -0.00089 -0.00086 -0.00173 3.13922 D26 0.00143 0.00022 0.00196 -0.00271 -0.00074 0.00069 D27 -0.00224 -0.00024 -0.00308 0.01045 0.00736 0.00512 D28 3.14143 0.00010 -0.00023 0.00859 0.00835 -3.13341 D29 -0.00179 -0.00027 -0.00246 0.00350 0.00105 -0.00074 D30 -3.14092 0.00010 0.00092 -0.00120 -0.00027 -3.14119 D31 3.13580 -0.00080 -0.00795 0.01438 0.00648 -3.14090 D32 -0.00333 -0.00044 -0.00457 0.00968 0.00516 0.00183 D33 0.00001 0.00003 0.00001 0.00241 0.00243 0.00244 D34 -3.14063 0.00014 0.00132 -0.00184 -0.00049 -3.14112 D35 3.13915 -0.00033 -0.00335 0.00710 0.00376 -3.14027 D36 -0.00149 -0.00022 -0.00205 0.00285 0.00084 -0.00065 D37 0.00065 0.00009 0.00089 -0.00186 -0.00098 -0.00034 D38 -3.14151 -0.00003 0.00011 -0.00374 -0.00363 3.13805 D39 3.14129 -0.00002 -0.00042 0.00237 0.00197 -3.13993 D40 -0.00087 -0.00015 -0.00119 0.00049 -0.00068 -0.00155 D41 3.14142 -0.00003 -0.00024 -0.00065 -0.00088 3.14054 D42 -0.00065 -0.00007 -0.00089 0.00415 0.00327 0.00262 D43 0.00076 0.00008 0.00104 -0.00479 -0.00376 -0.00300 D44 -3.14131 0.00004 0.00039 0.00001 0.00038 -3.14092 D45 0.00048 0.00002 0.00066 -0.00463 -0.00399 -0.00351 D46 3.14001 -0.00032 -0.00218 -0.00279 -0.00499 3.13502 D47 -3.14054 0.00015 0.00145 -0.00273 -0.00128 3.14137 D48 -0.00101 -0.00019 -0.00139 -0.00089 -0.00227 -0.00329 Item Value Threshold Converged? Maximum Force 0.110167 0.000450 NO RMS Force 0.014171 0.000300 NO Maximum Displacement 0.407287 0.001800 NO RMS Displacement 0.076305 0.001200 NO Predicted change in Energy=-5.194914D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098661 -0.001764 -0.005632 2 6 0 0.017581 0.036949 1.357833 3 8 0 1.311293 0.021895 1.727819 4 6 0 2.054753 -0.018380 0.598379 5 6 0 1.254191 -0.029806 -0.493894 6 1 0 1.619080 -0.052425 -1.511710 7 1 0 3.131505 -0.029825 0.670412 8 1 0 -0.749175 0.072198 2.116475 9 6 0 -1.357088 0.001752 -0.758341 10 6 0 -2.565826 0.393881 -0.154614 11 6 0 -3.755046 0.390056 -0.870545 12 6 0 -3.745052 -0.008497 -2.207782 13 6 0 -2.563928 -0.404855 -2.834884 14 6 0 -1.380360 -0.399278 -2.107348 15 1 0 -0.458267 -0.712321 -2.586938 16 1 0 -2.591037 -0.711329 -3.872135 17 7 0 -4.993758 -0.007893 -2.946085 18 8 0 -4.943278 -0.341297 -4.043616 19 8 0 -6.016411 0.340634 -2.387719 20 1 0 -4.687938 0.691510 -0.409899 21 1 0 -2.571286 0.703040 0.886369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368959 0.000000 3 O 2.234588 1.345663 0.000000 4 C 2.236581 2.174834 1.352771 0.000000 5 C 1.438539 2.227679 2.223047 1.354286 0.000000 6 H 2.285054 3.287411 3.254966 2.154866 1.081484 7 H 3.300272 3.189597 2.105695 1.079220 2.209053 8 H 2.220806 1.079210 2.097406 3.189801 3.292097 9 C 1.466363 2.523717 3.647143 3.671750 2.624825 10 C 2.503125 3.014778 4.325966 4.699649 3.858387 11 C 3.777664 4.395801 5.705684 6.006523 5.040893 12 C 4.259774 5.183925 6.407535 6.443010 5.284912 13 C 3.774214 4.943507 6.001476 5.767917 4.494322 14 C 2.493587 3.761916 4.704348 4.389310 3.111366 15 H 2.701360 4.043396 4.720968 4.116195 2.789116 16 H 4.654596 5.892145 6.864785 6.484523 5.163600 17 N 5.710365 6.606000 7.848562 7.889540 6.711973 18 O 6.315926 7.343627 8.518277 8.403858 7.148859 19 O 6.388375 7.108477 8.410380 8.613324 7.522330 20 H 4.658918 5.069046 6.403827 6.854520 5.986338 21 H 2.721450 2.714441 4.030685 4.690802 4.132368 6 7 8 9 10 6 H 0.000000 7 H 2.655108 0.000000 8 H 4.334500 4.142606 0.000000 9 C 3.070518 4.710605 2.939232 0.000000 10 C 4.422029 5.772328 2.926012 1.406875 0.000000 11 C 5.430296 7.069331 4.249539 2.431784 1.388098 12 C 5.409285 7.454629 5.261273 2.793449 2.401662 13 C 4.401426 6.698187 5.294985 2.435944 2.796754 14 C 3.077618 5.311250 4.296669 1.407546 2.418181 15 H 2.430421 4.895160 4.777258 2.159062 3.403188 16 H 4.871432 7.338029 6.314255 3.424446 3.878413 17 N 6.766760 8.893786 6.606997 4.244017 3.721369 18 O 7.039783 9.355277 7.463793 4.875600 4.617045 19 O 7.695623 9.652656 6.935676 4.947626 4.110491 20 H 6.445611 7.926606 4.720166 3.419318 2.158034 21 H 4.886787 5.753743 2.287184 2.161285 1.085935 11 12 13 14 15 11 C 0.000000 12 C 1.395401 0.000000 13 C 2.430900 1.394780 0.000000 14 C 2.791391 2.398868 1.389307 0.000000 15 H 3.876853 3.382616 2.142387 1.085476 0.000000 16 H 3.402573 2.143781 1.081919 2.162773 2.490069 17 N 2.449620 1.450640 2.464552 3.730054 4.603899 18 O 3.466288 2.217384 2.669528 4.055476 4.730212 19 O 2.723606 2.305068 3.560246 4.703089 5.660510 20 H 1.083216 2.147423 3.404995 3.874432 4.959875 21 H 2.141493 3.384934 3.882681 3.405253 4.304876 16 17 18 19 20 16 H 0.000000 17 N 2.669355 0.000000 18 O 2.387335 1.148164 0.000000 19 O 3.878569 1.216168 2.087735 0.000000 20 H 4.283927 2.648572 3.786264 2.408263 0.000000 21 H 4.964291 4.589281 5.569716 4.766537 2.482067 21 21 H 0.000000 Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.152240 0.021197 0.003709 2 6 0 2.956817 -1.062924 -0.222981 3 8 0 4.255444 -0.716981 -0.154438 4 6 0 4.307719 0.604855 0.128417 5 6 0 3.057672 1.113302 0.242231 6 1 0 2.843654 2.147981 0.472975 7 1 0 5.266575 1.088602 0.234712 8 1 0 2.692856 -2.087063 -0.437822 9 6 0 0.685898 0.013842 0.006479 10 6 0 -0.036246 -1.188609 0.115648 11 6 0 -1.424339 -1.190019 0.112268 12 6 0 -2.107532 0.021469 -0.000383 13 6 0 -1.421114 1.230486 -0.112272 14 6 0 -0.031856 1.218993 -0.110255 15 1 0 0.509185 2.155424 -0.203151 16 1 0 -1.980881 2.152049 -0.201336 17 7 0 -3.558106 0.007718 -0.002191 18 8 0 -4.082652 1.024778 -0.095573 19 8 0 -4.144460 -1.053162 0.096734 20 1 0 -1.984426 -2.113368 0.196454 21 1 0 0.497576 -2.130276 0.202561 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8457651 0.3033187 0.2751236 Standard basis: 6-31G(d) (6D, 7F) There are 224 symmetry adapted cartesian basis functions of A symmetry. There are 224 symmetry adapted basis functions of A symmetry. 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 802.1235871027 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 224 RedAO= T EigKep= 3.93D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608481/Gau-15054.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001372 0.000387 0.001579 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.568108210 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 2.0084 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 -0.004225043 0.002348117 -0.001661535 2 6 -0.008712537 0.000034489 -0.007023629 3 8 0.005857712 0.000646154 0.016888594 4 6 0.003910480 0.000143683 -0.011215129 5 6 0.001838290 -0.002413392 -0.004710442 6 1 -0.003500096 0.000269812 -0.000994306 7 1 -0.000480515 0.000253533 0.007245027 8 1 0.005459797 -0.001118948 0.005113488 9 6 0.002876858 -0.001421881 -0.002495624 10 6 -0.000410914 -0.000954958 -0.000413351 11 6 0.000832763 -0.000437662 0.001582715 12 6 0.010565171 0.003664365 0.019165370 13 6 -0.001944084 0.000450645 -0.000077963 14 6 -0.000597155 0.001499994 0.000259665 15 1 -0.000426156 -0.000385257 -0.000243675 16 1 0.000590834 -0.000438022 -0.000910583 17 7 0.007730925 0.029675535 0.102287892 18 8 0.006890755 -0.045249733 -0.147834930 19 8 -0.025172176 0.012156022 0.026697317 20 1 -0.000412282 -0.000048327 -0.000741045 21 1 -0.000672626 0.001325833 -0.000917855 ------------------------------------------------------------------- Cartesian Forces: Max 0.147834930 RMS 0.024604941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.154758105 RMS 0.016020374 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.26D-02 DEPred=-5.19D-02 R= 4.35D-01 Trust test= 4.35D-01 RLast= 5.76D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00238 0.01157 0.01252 Eigenvalues --- 0.01336 0.01508 0.01644 0.01669 0.01748 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.14599 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16050 Eigenvalues --- 0.21999 0.22766 0.23040 0.23500 0.24082 Eigenvalues --- 0.24506 0.24999 0.25000 0.25034 0.25360 Eigenvalues --- 0.28384 0.31601 0.34801 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34922 0.37104 Eigenvalues --- 0.37470 0.38292 0.38741 0.41465 0.41769 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.48052 Eigenvalues --- 0.59186 0.86747 RFO step: Lambda=-2.10769925D-02 EMin= 2.30000036D-03 Quartic linear search produced a step of -0.30587. Iteration 1 RMS(Cart)= 0.08151108 RMS(Int)= 0.00324562 Iteration 2 RMS(Cart)= 0.00399729 RMS(Int)= 0.00011333 Iteration 3 RMS(Cart)= 0.00000900 RMS(Int)= 0.00011294 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58696 0.00618 0.01814 -0.01885 -0.00069 2.58627 R2 2.71844 0.00279 -0.01097 0.02208 0.01119 2.72963 R3 2.77102 0.00200 0.02586 -0.04452 -0.01866 2.75236 R4 2.54293 0.00697 0.02709 -0.03246 -0.00544 2.53750 R5 2.03941 -0.00032 0.00245 -0.00500 -0.00254 2.03687 R6 2.55637 0.00695 0.02411 -0.02779 -0.00374 2.55263 R7 2.55923 0.00653 0.02246 -0.02507 -0.00258 2.55665 R8 2.03943 0.00000 0.00315 -0.00549 -0.00234 2.03709 R9 2.04371 -0.00025 0.00271 -0.00514 -0.00243 2.04127 R10 2.65861 0.00157 0.00510 -0.00551 -0.00041 2.65820 R11 2.65988 0.00026 0.00391 -0.00576 -0.00185 2.65803 R12 2.62313 0.00044 0.00944 -0.01426 -0.00482 2.61830 R13 2.05212 -0.00050 0.00023 -0.00149 -0.00126 2.05086 R14 2.63693 -0.00002 0.00681 -0.01095 -0.00414 2.63278 R15 2.04698 0.00003 0.00221 -0.00376 -0.00155 2.04543 R16 2.63575 -0.00103 0.00654 -0.01215 -0.00562 2.63014 R17 2.74131 0.01867 0.01733 0.00559 0.02293 2.76424 R18 2.62541 0.00026 0.00906 -0.01401 -0.00496 2.62045 R19 2.04453 0.00098 0.00289 -0.00312 -0.00024 2.04429 R20 2.05125 -0.00014 0.00091 -0.00193 -0.00102 2.05023 R21 2.16972 0.15476 0.13677 0.05508 0.19186 2.36157 R22 2.29822 0.03691 0.01139 0.01723 0.02861 2.32684 A1 1.83252 -0.00087 0.00964 -0.02092 -0.01118 1.82134 A2 2.19452 0.00559 -0.01827 0.05073 0.03237 2.22689 A3 2.25609 -0.00471 0.00865 -0.03000 -0.02142 2.23466 A4 1.93388 0.00286 -0.00658 0.02258 0.01596 1.94984 A5 2.26625 0.00618 -0.03507 0.11641 0.08134 2.34759 A6 2.08305 -0.00904 0.04165 -0.13902 -0.09736 1.98569 A7 1.87459 -0.00419 -0.00325 -0.00913 -0.01254 1.86205 A8 1.92704 0.00187 -0.00442 0.01567 0.01123 1.93827 A9 2.08623 -0.00834 0.04187 -0.13713 -0.09526 1.99097 A10 2.26989 0.00647 -0.03744 0.12138 0.08393 2.35382 A11 1.85668 0.00035 0.00463 -0.00834 -0.00362 1.85306 A12 2.26158 -0.00389 0.00943 -0.03953 -0.03019 2.23139 A13 2.16492 0.00354 -0.01405 0.04782 0.03367 2.19859 A14 2.11498 0.00194 -0.00213 0.00976 0.00761 2.12260 A15 2.10073 -0.00006 -0.00372 0.00628 0.00254 2.10327 A16 2.06745 -0.00188 0.00585 -0.01614 -0.01029 2.05716 A17 2.11061 0.00066 -0.00338 0.00917 0.00579 2.11640 A18 2.08867 0.00061 0.00350 -0.00383 -0.00033 2.08834 A19 2.08391 -0.00127 -0.00012 -0.00534 -0.00546 2.07845 A20 2.08164 0.00007 0.00026 -0.00167 -0.00142 2.08022 A21 2.11500 0.00083 -0.00324 0.01183 0.00859 2.12359 A22 2.08655 -0.00090 0.00297 -0.01016 -0.00719 2.07935 A23 2.11542 -0.00016 -0.00009 0.00089 0.00080 2.11621 A24 2.07311 0.00263 0.00367 -0.00075 0.00292 2.07602 A25 2.09466 -0.00247 -0.00358 -0.00014 -0.00372 2.09094 A26 2.07696 0.00015 0.00143 -0.00410 -0.00267 2.07430 A27 2.08326 0.00057 0.00297 -0.00521 -0.00225 2.08100 A28 2.12296 -0.00072 -0.00440 0.00929 0.00488 2.12784 A29 2.11428 0.00116 -0.00407 0.01181 0.00773 2.12201 A30 2.08469 -0.00008 0.00269 -0.00517 -0.00249 2.08220 A31 2.08421 -0.00108 0.00138 -0.00666 -0.00530 2.07892 A32 2.03593 0.00860 0.00885 0.00278 0.01163 2.04755 A33 2.08321 -0.01749 0.00332 -0.05012 -0.04680 2.03641 A34 2.16405 0.00890 -0.01217 0.04735 0.03518 2.19923 D1 -0.01011 0.00064 0.00384 -0.01341 -0.00966 -0.01978 D2 3.13525 0.00095 0.00408 -0.00410 0.00023 3.13549 D3 -3.14100 0.00008 -0.00059 0.00464 0.00401 -3.13699 D4 0.00436 0.00039 -0.00035 0.01395 0.01391 0.01827 D5 0.00953 -0.00075 -0.00386 0.01077 0.00695 0.01648 D6 -3.12856 -0.00020 -0.00410 0.02536 0.02098 -3.10758 D7 3.13991 -0.00008 0.00087 -0.00747 -0.00636 3.13355 D8 0.00182 0.00047 0.00063 0.00712 0.00768 0.00949 D9 0.29373 0.00075 0.02008 -0.16621 -0.14611 0.14762 D10 -2.84016 0.00053 0.01723 -0.15100 -0.13371 -2.97387 D11 -2.83451 0.00001 0.01453 -0.14395 -0.12948 -2.96398 D12 0.31479 -0.00022 0.01168 -0.12874 -0.11708 0.19771 D13 0.00681 -0.00031 -0.00234 0.01089 0.00853 0.01534 D14 -3.13810 -0.00055 -0.00279 0.00326 0.00120 -3.13690 D15 -0.00031 -0.00019 -0.00026 -0.00330 -0.00356 -0.00387 D16 3.13452 0.00008 0.00206 -0.01385 -0.01140 3.12312 D17 -0.00583 0.00059 0.00260 -0.00484 -0.00227 -0.00810 D18 3.13250 0.00005 0.00286 -0.01863 -0.01612 3.11638 D19 -3.13974 0.00036 0.00001 0.00853 0.00886 -3.13089 D20 -0.00141 -0.00017 0.00028 -0.00525 -0.00499 -0.00640 D21 -3.13699 0.00010 -0.00101 0.01083 0.00984 -3.12715 D22 0.00317 0.00058 0.00066 0.01259 0.01326 0.01643 D23 -0.00296 0.00033 0.00179 -0.00400 -0.00219 -0.00514 D24 3.13720 0.00081 0.00346 -0.00225 0.00123 3.13843 D25 3.13922 -0.00001 0.00053 -0.00540 -0.00484 3.13438 D26 0.00069 0.00026 0.00023 0.00376 0.00402 0.00471 D27 0.00512 -0.00025 -0.00225 0.00929 0.00703 0.01215 D28 -3.13341 0.00003 -0.00255 0.01845 0.01589 -3.11752 D29 -0.00074 -0.00022 -0.00032 -0.00345 -0.00377 -0.00451 D30 -3.14119 0.00010 0.00008 0.00210 0.00219 -3.13900 D31 -3.14090 -0.00071 -0.00198 -0.00520 -0.00718 3.13511 D32 0.00183 -0.00039 -0.00158 0.00035 -0.00121 0.00062 D33 0.00244 0.00003 -0.00074 0.00600 0.00524 0.00768 D34 -3.14112 0.00014 0.00015 0.00232 0.00245 -3.13868 D35 -3.14027 -0.00028 -0.00115 0.00056 -0.00056 -3.14083 D36 -0.00065 -0.00018 -0.00026 -0.00311 -0.00336 -0.00401 D37 -0.00034 0.00004 0.00030 -0.00087 -0.00057 -0.00091 D38 3.13805 -0.00001 0.00111 -0.00808 -0.00696 3.13109 D39 -3.13993 -0.00007 -0.00060 0.00285 0.00224 -3.13770 D40 -0.00155 -0.00012 0.00021 -0.00436 -0.00415 -0.00570 D41 3.14054 0.00023 0.00027 0.00301 0.00327 -3.13937 D42 0.00262 -0.00032 -0.00100 -0.00038 -0.00138 0.00124 D43 -0.00300 0.00033 0.00115 -0.00062 0.00053 -0.00247 D44 -3.14092 -0.00022 -0.00012 -0.00401 -0.00413 3.13813 D45 -0.00351 0.00006 0.00122 -0.00693 -0.00571 -0.00922 D46 3.13502 -0.00021 0.00153 -0.01609 -0.01455 3.12047 D47 3.14137 0.00012 0.00039 0.00048 0.00087 -3.14095 D48 -0.00329 -0.00015 0.00069 -0.00868 -0.00797 -0.01125 Item Value Threshold Converged? Maximum Force 0.154758 0.000450 NO RMS Force 0.016020 0.000300 NO Maximum Displacement 0.372221 0.001800 NO RMS Displacement 0.082195 0.001200 NO Predicted change in Energy=-1.947044D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113790 0.003515 0.005742 2 6 0 0.046753 0.141402 1.357874 3 8 0 1.340927 0.090736 1.712304 4 6 0 2.049431 -0.063963 0.572687 5 6 0 1.232196 -0.118096 -0.504158 6 1 0 1.544719 -0.215378 -1.533569 7 1 0 3.116646 -0.101242 0.720023 8 1 0 -0.626824 0.269169 2.189596 9 6 0 -1.361011 0.012448 -0.746398 10 6 0 -2.585258 0.347873 -0.140270 11 6 0 -3.769928 0.337573 -0.858736 12 6 0 -3.743047 -0.006992 -2.208396 13 6 0 -2.552263 -0.348592 -2.842803 14 6 0 -1.376495 -0.341270 -2.107678 15 1 0 -0.448806 -0.625981 -2.592882 16 1 0 -2.570493 -0.620262 -3.889770 17 7 0 -4.996281 -0.012567 -2.962770 18 8 0 -4.937320 -0.328590 -4.170402 19 8 0 -6.015352 0.295270 -2.344017 20 1 0 -4.715275 0.596764 -0.399693 21 1 0 -2.607238 0.622428 0.909463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368593 0.000000 3 O 2.244139 1.342786 0.000000 4 C 2.237299 2.160883 1.350791 0.000000 5 C 1.444460 2.222561 2.228931 1.352922 0.000000 6 H 2.273334 3.275918 3.266639 2.171169 1.080196 7 H 3.310119 3.144833 2.043197 1.077982 2.247232 8 H 2.258980 1.077864 2.032655 3.144473 3.295791 9 C 1.456488 2.535032 3.654013 3.657450 2.607767 10 C 2.499612 3.035548 4.348917 4.707257 3.862965 11 C 3.771772 4.418020 5.726431 6.006259 5.035336 12 C 4.251356 5.206043 6.420921 6.425767 5.260211 13 C 3.766211 4.963936 6.008239 5.737785 4.454719 14 C 2.485929 3.777387 4.707788 4.358695 3.070237 15 H 2.694690 4.054988 4.717145 4.071595 2.728826 16 H 4.647527 5.913364 6.869349 6.447224 5.116150 17 N 5.714109 6.642579 7.875734 7.883156 6.697002 18 O 6.388812 7.458130 8.613852 8.448764 7.179735 19 O 6.358846 7.104701 8.403000 8.583527 7.488852 20 H 4.657251 5.096401 6.433831 6.866101 5.991190 21 H 2.723426 2.734251 4.063897 4.719017 4.157879 6 7 8 9 10 6 H 0.000000 7 H 2.750029 0.000000 8 H 4.337320 4.038615 0.000000 9 C 3.019075 4.713038 3.037268 0.000000 10 C 4.394912 5.783902 3.044657 1.406656 0.000000 11 C 5.385780 7.078838 4.379054 2.433353 1.385547 12 C 5.334725 7.459217 5.397170 2.794980 2.396570 13 C 4.303150 6.700108 5.423466 2.438103 2.791028 14 C 2.979755 5.314303 4.404680 1.406570 2.409714 15 H 2.294533 4.895217 4.868787 2.156204 3.395309 16 H 4.759263 7.339150 6.444193 3.426946 3.872500 17 N 6.698390 8.910130 6.761538 4.257712 3.729537 18 O 6.998753 9.425196 7.706314 4.962872 4.715057 19 O 7.620516 9.640485 7.042056 4.929022 4.077353 20 H 6.413484 7.942290 4.850482 3.422385 2.160143 21 H 4.889691 5.772559 2.384444 2.160331 1.085266 11 12 13 14 15 11 C 0.000000 12 C 1.393209 0.000000 13 C 2.426943 1.391808 0.000000 14 C 2.783740 2.392166 1.386685 0.000000 15 H 3.868533 3.373870 2.136337 1.084938 0.000000 16 H 3.397538 2.139627 1.081793 2.163174 2.486665 17 N 2.460385 1.462773 2.469925 3.733910 4.603544 18 O 3.574033 2.319306 2.729728 4.115151 4.766945 19 O 2.692541 2.296328 3.557574 4.688287 5.647749 20 H 1.082396 2.140364 3.397221 3.865822 4.950550 21 H 2.135302 3.377466 3.876261 3.398026 4.299276 16 17 18 19 20 16 H 0.000000 17 N 2.667034 0.000000 18 O 2.401187 1.249689 0.000000 19 O 3.885178 1.231310 2.210664 0.000000 20 H 4.273393 2.649455 3.888937 2.358282 0.000000 21 H 4.957647 4.594010 5.669104 4.723071 2.481606 21 21 H 0.000000 Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.148585 0.006710 -0.004007 2 6 0 2.990080 -1.065983 -0.123436 3 8 0 4.279366 -0.692160 -0.090687 4 6 0 4.290432 0.648679 0.072602 5 6 0 3.031881 1.140501 0.140116 6 1 0 2.762447 2.175751 0.290067 7 1 0 5.278181 1.076143 0.133197 8 1 0 2.848447 -2.127366 -0.246712 9 6 0 0.692186 -0.003582 0.008395 10 6 0 -0.036262 -1.205492 0.067197 11 6 0 -1.421796 -1.207518 0.061530 12 6 0 -2.102767 0.006457 0.001734 13 6 0 -1.417635 1.216310 -0.061340 14 6 0 -0.031039 1.200697 -0.062981 15 1 0 0.507350 2.140091 -0.132010 16 1 0 -1.979267 2.139235 -0.116619 17 7 0 -3.565517 -0.001638 -0.000232 18 8 0 -4.145052 1.104087 -0.057099 19 8 0 -4.112318 -1.103565 0.053530 20 1 0 -1.988979 -2.128191 0.108926 21 1 0 0.492490 -2.151769 0.119956 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7924491 0.3025236 0.2732851 Standard basis: 6-31G(d) (6D, 7F) There are 224 symmetry adapted cartesian basis functions of A symmetry. There are 224 symmetry adapted basis functions of A symmetry. 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 797.9177340351 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 224 RedAO= T EigKep= 3.82D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608481/Gau-15054.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.000226 0.000145 -0.001927 Ang= -0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.580341524 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 2.0090 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 0.004459912 0.003440736 0.000486556 2 6 -0.011649265 -0.000010277 0.007171818 3 8 0.002289406 0.001313358 0.007113709 4 6 0.013543743 -0.000355494 -0.003218168 5 6 -0.000804908 -0.001628593 -0.002979378 6 1 -0.000342910 -0.000411140 -0.000131881 7 1 0.001649251 -0.000679838 -0.003383581 8 1 -0.003686740 -0.000654676 -0.001116356 9 6 -0.003554335 -0.002472060 -0.003429172 10 6 -0.000118371 0.000490003 0.001978072 11 6 -0.001649986 0.000991444 0.001456252 12 6 0.000622085 -0.000317564 -0.000593234 13 6 -0.001117674 -0.000498131 -0.001406991 14 6 0.002779829 -0.000081659 -0.000848346 15 1 -0.000274470 0.000060596 -0.000764196 16 1 0.000644561 -0.000248241 -0.000895031 17 7 0.006645279 -0.004316057 -0.012850404 18 8 -0.006085429 0.006204404 0.020634547 19 8 -0.002902054 -0.001570524 -0.008032046 20 1 0.000068008 0.000100055 0.000740579 21 1 -0.000515934 0.000643659 0.000067250 ------------------------------------------------------------------- Cartesian Forces: Max 0.020634547 RMS 0.004670175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021796209 RMS 0.003517586 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.22D-02 DEPred=-1.95D-02 R= 6.28D-01 TightC=F SS= 1.41D+00 RLast= 3.89D-01 DXNew= 8.4853D-01 1.1682D+00 Trust test= 6.28D-01 RLast= 3.89D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00235 0.01153 0.01249 Eigenvalues --- 0.01335 0.01505 0.01666 0.01688 0.01748 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01767 0.13145 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16005 0.16041 Eigenvalues --- 0.22000 0.22770 0.23021 0.23548 0.24076 Eigenvalues --- 0.24533 0.24986 0.24997 0.25061 0.25362 Eigenvalues --- 0.28395 0.31632 0.34801 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34923 0.37054 Eigenvalues --- 0.37491 0.38268 0.38735 0.41443 0.41698 Eigenvalues --- 0.41789 0.41789 0.41790 0.41790 0.48131 Eigenvalues --- 0.78723 0.96086 RFO step: Lambda=-4.79272130D-03 EMin= 2.29998198D-03 Quartic linear search produced a step of -0.21157. Iteration 1 RMS(Cart)= 0.11340875 RMS(Int)= 0.02443251 Iteration 2 RMS(Cart)= 0.06729993 RMS(Int)= 0.00164572 Iteration 3 RMS(Cart)= 0.00234194 RMS(Int)= 0.00017662 Iteration 4 RMS(Cart)= 0.00000265 RMS(Int)= 0.00017662 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58627 0.00434 0.00015 0.01114 0.01126 2.59753 R2 2.72963 0.00390 -0.00237 0.00338 0.00101 2.73065 R3 2.75236 0.00670 0.00395 0.02210 0.02605 2.77842 R4 2.53750 0.01200 0.00115 0.02851 0.02964 2.56714 R5 2.03687 0.00136 0.00054 0.00274 0.00328 2.04014 R6 2.55263 0.01276 0.00079 0.02935 0.03015 2.58278 R7 2.55665 0.00428 0.00055 0.01115 0.01172 2.56838 R8 2.03709 0.00119 0.00049 0.00281 0.00331 2.04040 R9 2.04127 0.00006 0.00051 0.00025 0.00077 2.04204 R10 2.65820 0.00308 0.00009 0.00646 0.00657 2.66476 R11 2.65803 0.00203 0.00039 0.00358 0.00398 2.66201 R12 2.61830 0.00170 0.00102 0.00316 0.00419 2.62249 R13 2.05086 0.00024 0.00027 -0.00008 0.00019 2.05104 R14 2.63278 0.00275 0.00088 0.00470 0.00556 2.63835 R15 2.04543 0.00028 0.00033 0.00081 0.00114 2.04657 R16 2.63014 0.00237 0.00119 0.00344 0.00462 2.63475 R17 2.76424 0.00213 -0.00485 0.01046 0.00561 2.76985 R18 2.62045 0.00200 0.00105 0.00360 0.00464 2.62509 R19 2.04429 0.00092 0.00005 0.00272 0.00278 2.04707 R20 2.05023 0.00009 0.00022 -0.00002 0.00020 2.05044 R21 2.36157 -0.02180 -0.04059 0.01922 -0.02137 2.34020 R22 2.32684 -0.00203 -0.00605 0.00377 -0.00228 2.32456 A1 1.82134 0.00346 0.00237 0.01000 0.01157 1.83291 A2 2.22689 -0.00170 -0.00685 -0.00363 -0.01096 2.21594 A3 2.23466 -0.00175 0.00453 -0.00501 -0.00095 2.23371 A4 1.94984 -0.00414 -0.00338 -0.01177 -0.01537 1.93447 A5 2.34759 -0.00158 -0.01721 -0.01420 -0.03132 2.31627 A6 1.98569 0.00572 0.02060 0.02606 0.04676 2.03244 A7 1.86205 0.00167 0.00265 0.00554 0.00791 1.86997 A8 1.93827 -0.00406 -0.00238 -0.01147 -0.01411 1.92416 A9 1.99097 0.00573 0.02015 0.02723 0.04734 2.03831 A10 2.35382 -0.00166 -0.01776 -0.01537 -0.03316 2.32066 A11 1.85306 0.00309 0.00077 0.00886 0.00946 1.86252 A12 2.23139 -0.00191 0.00639 -0.00582 0.00066 2.23205 A13 2.19859 -0.00119 -0.00712 -0.00312 -0.01015 2.18844 A14 2.12260 -0.00112 -0.00161 -0.00211 -0.00391 2.11868 A15 2.10327 0.00093 -0.00054 0.00148 0.00075 2.10402 A16 2.05716 0.00020 0.00218 0.00119 0.00322 2.06037 A17 2.11640 0.00042 -0.00123 0.00133 0.00011 2.11651 A18 2.08834 0.00040 0.00007 0.00422 0.00426 2.09260 A19 2.07845 -0.00082 0.00115 -0.00558 -0.00445 2.07400 A20 2.08022 -0.00066 0.00030 -0.00325 -0.00295 2.07727 A21 2.12359 -0.00038 -0.00182 -0.00208 -0.00390 2.11969 A22 2.07935 0.00104 0.00152 0.00533 0.00685 2.08620 A23 2.11621 0.00011 -0.00017 0.00211 0.00190 2.11812 A24 2.07602 0.00227 -0.00062 0.00844 0.00782 2.08384 A25 2.09094 -0.00238 0.00079 -0.01051 -0.00973 2.08121 A26 2.07430 0.00058 0.00056 0.00136 0.00189 2.07619 A27 2.08100 0.00038 0.00048 0.00341 0.00388 2.08489 A28 2.12784 -0.00096 -0.00103 -0.00469 -0.00573 2.12211 A29 2.12201 -0.00065 -0.00164 -0.00253 -0.00416 2.11785 A30 2.08220 0.00112 0.00053 0.00591 0.00643 2.08863 A31 2.07892 -0.00048 0.00112 -0.00335 -0.00224 2.07668 A32 2.04755 0.00152 -0.00246 0.00800 0.00553 2.05308 A33 2.03641 0.00907 0.00990 0.02312 0.03301 2.06942 A34 2.19923 -0.01058 -0.00744 -0.03112 -0.03858 2.16065 D1 -0.01978 0.00096 0.00204 0.05383 0.05562 0.03584 D2 3.13549 0.00072 -0.00005 0.04446 0.04454 -3.10316 D3 -3.13699 0.00023 -0.00085 -0.00351 -0.00466 3.14154 D4 0.01827 -0.00000 -0.00294 -0.01288 -0.01573 0.00254 D5 0.01648 -0.00083 -0.00147 -0.04891 -0.05085 -0.03437 D6 -3.10758 -0.00062 -0.00444 -0.04428 -0.04890 3.12671 D7 3.13355 -0.00010 0.00134 0.00881 0.01006 -3.13957 D8 0.00949 0.00011 -0.00162 0.01344 0.01202 0.02151 D9 0.14762 0.00092 0.03091 0.33946 0.37021 0.51783 D10 -2.97387 0.00046 0.02829 0.30559 0.33376 -2.64010 D11 -2.96398 -0.00004 0.02739 0.26872 0.29623 -2.66775 D12 0.19771 -0.00050 0.02477 0.23486 0.25979 0.45750 D13 0.01534 -0.00065 -0.00180 -0.03753 -0.03902 -0.02367 D14 -3.13690 -0.00051 -0.00025 -0.03051 -0.03049 3.11579 D15 -0.00387 -0.00000 0.00075 0.00331 0.00422 0.00035 D16 3.12312 0.00034 0.00241 0.02518 0.02841 -3.13165 D17 -0.00810 0.00057 0.00048 0.02918 0.02954 0.02144 D18 3.11638 0.00035 0.00341 0.02462 0.02778 -3.13902 D19 -3.13089 0.00005 -0.00187 0.00050 -0.00097 -3.13186 D20 -0.00640 -0.00016 0.00106 -0.00406 -0.00273 -0.00913 D21 -3.12715 -0.00027 -0.00208 -0.01793 -0.01998 3.13606 D22 0.01643 -0.00001 -0.00281 -0.00562 -0.00837 0.00805 D23 -0.00514 0.00019 0.00046 0.01508 0.01556 0.01041 D24 3.13843 0.00045 -0.00026 0.02739 0.02717 -3.11759 D25 3.13438 0.00013 0.00102 0.01140 0.01250 -3.13631 D26 0.00471 0.00014 -0.00085 0.00930 0.00851 0.01322 D27 0.01215 -0.00030 -0.00149 -0.02118 -0.02267 -0.01052 D28 -3.11752 -0.00028 -0.00336 -0.02328 -0.02666 3.13900 D29 -0.00451 0.00001 0.00080 -0.00058 0.00024 -0.00427 D30 -3.13900 0.00001 -0.00046 -0.00066 -0.00111 -3.14011 D31 3.13511 -0.00025 0.00152 -0.01280 -0.01123 3.12388 D32 0.00062 -0.00025 0.00026 -0.01288 -0.01258 -0.01196 D33 0.00768 -0.00012 -0.00111 -0.00870 -0.00981 -0.00212 D34 -3.13868 -0.00001 -0.00052 0.00093 0.00046 -3.13821 D35 -3.14083 -0.00012 0.00012 -0.00865 -0.00852 3.13383 D36 -0.00401 -0.00001 0.00071 0.00098 0.00174 -0.00226 D37 -0.00091 0.00001 0.00012 0.00283 0.00293 0.00202 D38 3.13109 0.00017 0.00147 0.01218 0.01366 -3.13843 D39 -3.13770 -0.00011 -0.00047 -0.00692 -0.00737 3.13812 D40 -0.00570 0.00004 0.00088 0.00242 0.00336 -0.00234 D41 -3.13937 -0.00011 -0.00069 -0.00917 -0.00986 3.13396 D42 0.00124 -0.00002 0.00029 0.00005 0.00035 0.00159 D43 -0.00247 0.00000 -0.00011 0.00034 0.00022 -0.00225 D44 3.13813 0.00010 0.00087 0.00957 0.01043 -3.13462 D45 -0.00922 0.00020 0.00121 0.01248 0.01370 0.00447 D46 3.12047 0.00020 0.00308 0.01463 0.01772 3.13819 D47 -3.14095 0.00003 -0.00018 0.00282 0.00267 -3.13828 D48 -0.01125 0.00003 0.00169 0.00497 0.00669 -0.00456 Item Value Threshold Converged? Maximum Force 0.021796 0.000450 NO RMS Force 0.003518 0.000300 NO Maximum Displacement 0.970057 0.001800 NO RMS Displacement 0.177925 0.001200 NO Predicted change in Energy=-1.588582D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104631 -0.000883 0.017908 2 6 0 0.042813 -0.122010 1.379151 3 8 0 1.354606 -0.075642 1.729135 4 6 0 2.075463 0.047458 0.574488 5 6 0 1.242363 0.080134 -0.498872 6 1 0 1.553309 0.169681 -1.529887 7 1 0 3.149809 0.089394 0.673694 8 1 0 -0.665725 -0.244163 2.184499 9 6 0 -1.365292 -0.005345 -0.738676 10 6 0 -2.565632 0.466741 -0.168774 11 6 0 -3.752790 0.467379 -0.887482 12 6 0 -3.749457 -0.005346 -2.201165 13 6 0 -2.580946 -0.472942 -2.801058 14 6 0 -1.400362 -0.467245 -2.069010 15 1 0 -0.491375 -0.834019 -2.534348 16 1 0 -2.613038 -0.830066 -3.823256 17 7 0 -4.997825 -0.004425 -2.969264 18 8 0 -4.955890 -0.423094 -4.133972 19 8 0 -6.019807 0.417753 -2.430308 20 1 0 -4.676053 0.830509 -0.453186 21 1 0 -2.568249 0.850375 0.846528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374552 0.000000 3 O 2.250169 1.358470 0.000000 4 C 2.250539 2.192685 1.366748 0.000000 5 C 1.444997 2.237578 2.236265 1.359126 0.000000 6 H 2.274539 3.290773 3.274278 2.171630 1.080601 7 H 3.321082 3.193085 2.089007 1.079732 2.239050 8 H 2.251250 1.079598 2.077857 3.192380 3.308541 9 C 1.470275 2.545891 3.673266 3.683203 2.620053 10 C 2.511981 3.089771 4.389135 4.718898 3.841778 11 C 3.787884 4.460001 5.764291 6.023472 5.025189 12 C 4.267208 5.216664 6.442334 6.452653 5.274787 13 C 3.781739 4.947870 6.014073 5.774709 4.497071 14 C 2.500328 3.753899 4.708408 4.397085 3.122331 15 H 2.712508 4.013451 4.707449 4.126805 2.825719 16 H 4.661995 5.883871 6.865887 6.487853 5.171471 17 N 5.732936 6.658120 7.901481 7.911527 6.711924 18 O 6.399303 7.447966 8.620853 8.475313 7.203161 19 O 6.415476 7.180438 8.480942 8.642876 7.522203 20 H 4.670229 5.150965 6.477073 6.874027 5.965969 21 H 2.735080 2.836700 4.126172 4.720460 4.113895 6 7 8 9 10 6 H 0.000000 7 H 2.722320 0.000000 8 H 4.346498 4.117292 0.000000 9 C 3.029007 4.731797 3.015192 0.000000 10 C 4.348166 5.789509 3.106916 1.410131 0.000000 11 C 5.353129 7.087032 4.412860 2.438392 1.387763 12 C 5.347951 7.474869 5.366609 2.796983 2.398942 13 C 4.372746 6.725450 5.345671 2.439238 2.795024 14 C 3.069283 5.341940 4.322244 1.408677 2.416833 15 H 2.489395 4.939883 4.758765 2.162145 3.404477 16 H 4.859782 7.367386 6.342589 3.428071 3.878040 17 N 6.709655 8.925462 6.736901 4.262724 3.739024 18 O 7.035787 9.438148 7.639411 4.959328 4.714651 19 O 7.630490 9.686305 7.099350 4.970426 4.128954 20 H 6.356172 7.941236 4.918845 3.426557 2.160345 21 H 4.806030 5.771062 2.570560 2.166156 1.085366 11 12 13 14 15 11 C 0.000000 12 C 1.396153 0.000000 13 C 2.432940 1.394251 0.000000 14 C 2.793466 2.397721 1.389139 0.000000 15 H 3.878484 3.378285 2.137245 1.085044 0.000000 16 H 3.406049 2.145412 1.083262 2.163239 2.482490 17 N 2.471139 1.465742 2.467611 3.737165 4.602767 18 O 3.574925 2.316406 2.723876 4.111909 4.760204 19 O 2.742652 2.320777 3.571632 4.717312 5.669331 20 H 1.083000 2.147711 3.406018 3.876236 4.961191 21 H 2.134622 3.378748 3.880233 3.405942 4.310558 16 17 18 19 20 16 H 0.000000 17 N 2.664243 0.000000 18 O 2.398150 1.238380 0.000000 19 O 3.886313 1.230104 2.177478 0.000000 20 H 4.286130 2.670450 3.898463 2.425913 0.000000 21 H 4.963141 4.603671 5.668150 4.778919 2.476386 21 21 H 0.000000 Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.162073 -0.000605 0.010629 2 6 0 2.997355 -1.020935 -0.377476 3 8 0 4.299299 -0.660775 -0.233713 4 6 0 4.312791 0.625876 0.227098 5 6 0 3.042415 1.084956 0.377473 6 1 0 2.770500 2.071283 0.725209 7 1 0 5.281414 1.074754 0.388653 8 1 0 2.812390 -2.012928 -0.761233 9 6 0 0.691858 -0.009471 0.000924 10 6 0 -0.036649 -1.203855 0.177544 11 6 0 -1.424401 -1.208265 0.174421 12 6 0 -2.105114 -0.002210 -0.002516 13 6 0 -1.419409 1.199794 -0.172605 14 6 0 -0.030329 1.188276 -0.167064 15 1 0 0.503775 2.122987 -0.302590 16 1 0 -1.978709 2.118077 -0.304502 17 7 0 -3.570845 0.003284 -0.002928 18 8 0 -4.141093 1.092099 -0.154210 19 8 0 -4.163145 -1.063117 0.155579 20 1 0 -1.986857 -2.123599 0.311153 21 1 0 0.489383 -2.140582 0.331983 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7898998 0.2986732 0.2723411 Standard basis: 6-31G(d) (6D, 7F) There are 224 symmetry adapted cartesian basis functions of A symmetry. There are 224 symmetry adapted basis functions of A symmetry. 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.2187879926 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 224 RedAO= T EigKep= 4.04D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608481/Gau-15054.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.002408 0.000027 0.000603 Ang= -0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.581532928 A.U. after 16 cycles NFock= 16 Conv=0.99D-08 -V/T= 2.0092 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 -0.000193364 -0.004194455 0.002300479 2 6 0.000844638 0.004986926 -0.004792656 3 8 0.000628812 -0.001755083 0.001156929 4 6 -0.004242438 -0.001170011 -0.002090710 5 6 0.001318244 0.000692963 0.001326130 6 1 -0.001478572 0.001043521 -0.000735306 7 1 -0.000778079 0.000148611 0.001975136 8 1 0.001139704 -0.000060015 0.000638242 9 6 0.000560349 0.001106678 -0.001091820 10 6 0.001340727 -0.001264670 0.000776190 11 6 -0.001538787 -0.001209712 -0.001485445 12 6 0.000099832 0.000322325 0.001722210 13 6 -0.000615410 0.000415359 -0.000662193 14 6 0.000366294 0.000841418 0.000465547 15 1 0.000393989 -0.000588230 0.000366839 16 1 -0.000013639 -0.000058393 0.000235535 17 7 -0.001039966 -0.001878090 -0.010568994 18 8 0.001653800 0.001321723 0.006487968 19 8 0.000812858 0.000633677 0.003941119 20 1 -0.000241605 0.000132868 -0.000143459 21 1 0.000982614 0.000532591 0.000178261 ------------------------------------------------------------------- Cartesian Forces: Max 0.010568994 RMS 0.002230776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006492734 RMS 0.001302688 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.19D-03 DEPred=-1.59D-03 R= 7.50D-01 TightC=F SS= 1.41D+00 RLast= 6.61D-01 DXNew= 1.4270D+00 1.9842D+00 Trust test= 7.50D-01 RLast= 6.61D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00230 0.00264 0.01224 0.01288 Eigenvalues --- 0.01342 0.01521 0.01659 0.01675 0.01756 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.02037 0.11418 0.15822 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16163 Eigenvalues --- 0.21977 0.22853 0.22981 0.23553 0.24011 Eigenvalues --- 0.24249 0.24974 0.25037 0.25364 0.27610 Eigenvalues --- 0.29618 0.31737 0.34800 0.34808 0.34813 Eigenvalues --- 0.34813 0.34813 0.34872 0.34926 0.37028 Eigenvalues --- 0.37317 0.38294 0.38821 0.41145 0.41680 Eigenvalues --- 0.41789 0.41790 0.41790 0.42610 0.52249 Eigenvalues --- 0.76000 0.96595 RFO step: Lambda=-6.04430230D-04 EMin= 1.93046255D-03 Quartic linear search produced a step of -0.28476. Iteration 1 RMS(Cart)= 0.05238358 RMS(Int)= 0.00325960 Iteration 2 RMS(Cart)= 0.00312468 RMS(Int)= 0.00172033 Iteration 3 RMS(Cart)= 0.00001554 RMS(Int)= 0.00172029 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00172029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59753 -0.00316 -0.00321 -0.00088 -0.00411 2.59342 R2 2.73065 -0.00217 -0.00029 -0.00033 -0.00066 2.72999 R3 2.77842 -0.00248 -0.00742 0.00375 -0.00367 2.77475 R4 2.56714 -0.00197 -0.00844 0.00925 0.00083 2.56797 R5 2.04014 -0.00027 -0.00093 0.00079 -0.00014 2.04000 R6 2.58278 -0.00166 -0.00859 0.01062 0.00207 2.58485 R7 2.56838 -0.00143 -0.00334 0.00171 -0.00163 2.56675 R8 2.04040 -0.00059 -0.00094 0.00012 -0.00083 2.03957 R9 2.04204 0.00036 -0.00022 0.00060 0.00038 2.04242 R10 2.66476 -0.00165 -0.00187 0.00031 -0.00156 2.66320 R11 2.66201 -0.00090 -0.00113 0.00016 -0.00098 2.66104 R12 2.62249 0.00075 -0.00119 0.00210 0.00091 2.62340 R13 2.05104 0.00035 -0.00005 0.00068 0.00062 2.05167 R14 2.63835 -0.00132 -0.00158 -0.00010 -0.00168 2.63666 R15 2.04657 0.00019 -0.00033 0.00061 0.00028 2.04686 R16 2.63475 -0.00020 -0.00131 0.00108 -0.00023 2.63452 R17 2.76985 -0.00114 -0.00160 0.00238 0.00078 2.77063 R18 2.62509 0.00025 -0.00132 0.00160 0.00028 2.62537 R19 2.04707 -0.00020 -0.00079 0.00080 0.00001 2.04707 R20 2.05044 0.00037 -0.00006 0.00066 0.00060 2.05104 R21 2.34020 -0.00649 0.00609 -0.01377 -0.00769 2.33251 R22 2.32456 0.00127 0.00065 0.00176 0.00241 2.32697 A1 1.83291 0.00044 -0.00329 0.00548 0.00204 1.83495 A2 2.21594 0.00017 0.00312 0.00002 0.00326 2.21920 A3 2.23371 -0.00058 0.00027 -0.00508 -0.00469 2.22902 A4 1.93447 0.00129 0.00438 -0.00225 0.00174 1.93621 A5 2.31627 0.00066 0.00892 -0.00061 0.00808 2.32435 A6 2.03244 -0.00195 -0.01331 0.00277 -0.01076 2.02169 A7 1.86997 -0.00187 -0.00225 -0.00150 -0.00384 1.86612 A8 1.92416 0.00157 0.00402 -0.00100 0.00293 1.92709 A9 2.03831 -0.00284 -0.01348 -0.00053 -0.01397 2.02434 A10 2.32066 0.00127 0.00944 0.00160 0.01108 2.33174 A11 1.86252 -0.00137 -0.00269 0.00060 -0.00226 1.86027 A12 2.23205 -0.00096 -0.00019 -0.00913 -0.00924 2.22281 A13 2.18844 0.00234 0.00289 0.00859 0.01156 2.20000 A14 2.11868 -0.00171 0.00111 -0.00569 -0.00454 2.11414 A15 2.10402 0.00052 -0.00021 0.00256 0.00238 2.10640 A16 2.06037 0.00120 -0.00092 0.00313 0.00225 2.06263 A17 2.11651 -0.00046 -0.00003 -0.00038 -0.00042 2.11609 A18 2.09260 -0.00067 -0.00121 -0.00137 -0.00259 2.09001 A19 2.07400 0.00113 0.00127 0.00160 0.00286 2.07686 A20 2.07727 -0.00050 0.00084 -0.00291 -0.00208 2.07519 A21 2.11969 0.00047 0.00111 0.00072 0.00182 2.12151 A22 2.08620 0.00003 -0.00195 0.00214 0.00017 2.08638 A23 2.11812 0.00093 -0.00054 0.00341 0.00288 2.12100 A24 2.08384 -0.00148 -0.00223 0.00024 -0.00199 2.08185 A25 2.08121 0.00055 0.00277 -0.00366 -0.00089 2.08032 A26 2.07619 -0.00057 -0.00054 -0.00071 -0.00124 2.07495 A27 2.08489 0.00030 -0.00111 0.00234 0.00122 2.08611 A28 2.12211 0.00028 0.00163 -0.00163 -0.00000 2.12210 A29 2.11785 -0.00058 0.00118 -0.00259 -0.00141 2.11644 A30 2.08863 -0.00012 -0.00183 0.00193 0.00009 2.08871 A31 2.07668 0.00070 0.00064 0.00060 0.00122 2.07790 A32 2.05308 -0.00019 -0.00157 0.00416 -0.00732 2.04576 A33 2.06942 -0.00435 -0.00940 0.00044 -0.01887 2.05054 A34 2.16065 0.00455 0.01099 -0.00244 -0.00171 2.15894 D1 0.03584 -0.00150 -0.01584 -0.03480 -0.05063 -0.01479 D2 -3.10316 -0.00027 -0.01268 0.00935 -0.00330 -3.10646 D3 3.14154 -0.00074 0.00133 -0.02278 -0.02134 3.12020 D4 0.00254 0.00049 0.00448 0.02137 0.02599 0.02853 D5 -0.03437 0.00136 0.01448 0.02723 0.04184 0.00747 D6 3.12671 0.00106 0.01392 0.02369 0.03771 -3.11876 D7 -3.13957 0.00056 -0.00287 0.01490 0.01210 -3.12747 D8 0.02151 0.00026 -0.00342 0.01135 0.00798 0.02949 D9 0.51783 -0.00104 -0.10542 0.00694 -0.09841 0.41942 D10 -2.64010 -0.00067 -0.09504 0.00764 -0.08736 -2.72747 D11 -2.66775 -0.00008 -0.08436 0.02192 -0.06248 -2.73023 D12 0.45750 0.00029 -0.07398 0.02262 -0.05143 0.40607 D13 -0.02367 0.00114 0.01111 0.02911 0.04008 0.01641 D14 3.11579 0.00014 0.00868 -0.00713 0.00177 3.11755 D15 0.00035 -0.00024 -0.00120 -0.01045 -0.01163 -0.01128 D16 -3.13165 -0.00071 -0.00809 -0.01701 -0.02514 3.12640 D17 0.02144 -0.00071 -0.00841 -0.01082 -0.01917 0.00227 D18 -3.13902 -0.00047 -0.00791 -0.00763 -0.01541 3.12875 D19 -3.13186 -0.00017 0.00028 -0.00283 -0.00261 -3.13446 D20 -0.00913 0.00008 0.00078 0.00035 0.00115 -0.00798 D21 3.13606 0.00040 0.00569 0.00797 0.01364 -3.13349 D22 0.00805 0.00053 0.00238 0.02058 0.02293 0.03098 D23 0.01041 0.00005 -0.00443 0.00729 0.00286 0.01327 D24 -3.11759 0.00018 -0.00774 0.01991 0.01215 -3.10544 D25 -3.13631 -0.00018 -0.00356 -0.00341 -0.00702 3.13986 D26 0.01322 0.00005 -0.00242 0.00533 0.00286 0.01608 D27 -0.01052 0.00015 0.00646 -0.00281 0.00365 -0.00688 D28 3.13900 0.00038 0.00759 0.00592 0.01352 -3.13066 D29 -0.00427 -0.00019 -0.00007 -0.00703 -0.00710 -0.01137 D30 -3.14011 0.00006 0.00032 0.00257 0.00289 -3.13721 D31 3.12388 -0.00033 0.00320 -0.01953 -0.01637 3.10751 D32 -0.01196 -0.00008 0.00358 -0.00993 -0.00637 -0.01833 D33 -0.00212 0.00015 0.00279 0.00226 0.00506 0.00294 D34 -3.13821 0.00010 -0.00013 0.00414 0.00399 -3.13422 D35 3.13383 -0.00009 0.00243 -0.00715 -0.00473 3.12910 D36 -0.00226 -0.00015 -0.00050 -0.00528 -0.00579 -0.00805 D37 0.00202 0.00004 -0.00084 0.00207 0.00125 0.00327 D38 -3.13843 -0.00021 -0.00389 -0.00282 -0.00672 3.13803 D39 3.13812 0.00009 0.00210 0.00021 0.00231 3.14043 D40 -0.00234 -0.00016 -0.00096 -0.00468 -0.00566 -0.00800 D41 3.13396 0.00058 0.00281 0.12438 0.12602 -3.02321 D42 0.00159 -0.00052 -0.00010 -0.12650 -0.12544 -0.12385 D43 -0.00225 0.00053 -0.00006 0.12619 0.12496 0.12271 D44 -3.13462 -0.00058 -0.00297 -0.12469 -0.12649 3.02208 D45 0.00447 -0.00019 -0.00390 -0.00175 -0.00566 -0.00118 D46 3.13819 -0.00043 -0.00505 -0.01042 -0.01548 3.12271 D47 -3.13828 0.00005 -0.00076 0.00325 0.00248 -3.13580 D48 -0.00456 -0.00018 -0.00191 -0.00542 -0.00734 -0.01190 Item Value Threshold Converged? Maximum Force 0.006493 0.000450 NO RMS Force 0.001303 0.000300 NO Maximum Displacement 0.229346 0.001800 NO RMS Displacement 0.052689 0.001200 NO Predicted change in Energy=-5.571429D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107161 0.001247 0.015180 2 6 0 0.031125 -0.054472 1.379434 3 8 0 1.342779 -0.073018 1.734199 4 6 0 2.069152 -0.006954 0.577041 5 6 0 1.242182 0.038452 -0.499501 6 1 0 1.547885 0.105077 -1.534024 7 1 0 3.142245 0.002513 0.692182 8 1 0 -0.676840 -0.124438 2.191381 9 6 0 -1.360700 0.011154 -0.749378 10 6 0 -2.565021 0.456315 -0.168364 11 6 0 -3.753344 0.457719 -0.886068 12 6 0 -3.741330 0.020800 -2.211102 13 6 0 -2.568111 -0.417518 -2.823501 14 6 0 -1.388470 -0.419952 -2.089637 15 1 0 -0.476978 -0.777310 -2.558131 16 1 0 -2.596523 -0.752986 -3.853121 17 7 0 -4.989821 0.027580 -2.979762 18 8 0 -4.964295 -0.484834 -4.102396 19 8 0 -6.028183 0.296388 -2.374917 20 1 0 -4.680995 0.802488 -0.445824 21 1 0 -2.566304 0.825993 0.852455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372376 0.000000 3 O 2.250082 1.358911 0.000000 4 C 2.247686 2.190809 1.367844 0.000000 5 C 1.444648 2.237340 2.238741 1.358265 0.000000 6 H 2.269359 3.288503 3.279492 2.177353 1.080801 7 H 3.319183 3.186633 2.080765 1.079294 2.243132 8 H 2.253038 1.079522 2.071357 3.187533 3.309082 9 C 1.468334 2.544273 3.672062 3.677445 2.614991 10 C 2.506361 3.065380 4.378452 4.716545 3.844353 11 C 3.783552 4.440388 5.754820 6.021467 5.027972 12 C 4.261913 5.208554 6.436022 6.444860 5.269277 13 C 3.780178 4.955047 6.015511 5.765107 4.486337 14 C 2.499883 3.766069 4.711879 4.385987 3.107892 15 H 2.713825 4.035478 4.715045 4.111633 2.803379 16 H 4.661496 5.896786 6.870124 6.476992 5.158371 17 N 5.728066 6.649754 7.895149 7.904501 6.707434 18 O 6.386114 7.428990 8.603175 8.461375 7.195487 19 O 6.392039 7.136768 8.447033 8.623972 7.512783 20 H 4.666312 5.125429 6.465668 6.875022 5.972491 21 H 2.725549 2.792770 4.106900 4.717744 4.117350 6 7 8 9 10 6 H 0.000000 7 H 2.740163 0.000000 8 H 4.345195 4.104769 0.000000 9 C 3.014027 4.728074 3.022269 0.000000 10 C 4.347918 5.789590 3.077481 1.409303 0.000000 11 C 5.352311 7.088529 4.390270 2.437796 1.388242 12 C 5.333042 7.470810 5.366009 2.793588 2.397115 13 C 4.344800 6.718975 5.367666 2.437947 2.795237 14 C 3.034228 5.333326 4.349811 1.408161 2.417314 15 H 2.434640 4.926605 4.798338 2.161996 3.404812 16 H 4.826034 7.359621 6.373088 3.427009 3.878252 17 N 6.696101 8.922685 6.735401 4.259742 3.737303 18 O 7.025170 9.430879 7.623895 4.947184 4.703072 19 O 7.624992 9.674203 7.047342 4.950669 4.109494 20 H 6.361565 7.945949 4.883369 3.426764 2.161982 21 H 4.810567 5.769865 2.503221 2.164097 1.085695 11 12 13 14 15 11 C 0.000000 12 C 1.395263 0.000000 13 C 2.434022 1.394130 0.000000 14 C 2.794909 2.396867 1.389286 0.000000 15 H 3.880163 3.378373 2.138390 1.085361 0.000000 16 H 3.406970 2.146056 1.083265 2.163372 2.483961 17 N 2.469301 1.466156 2.467226 3.736621 4.603409 18 O 3.563645 2.308311 2.716946 4.103892 4.754609 19 O 2.723525 2.309216 3.561318 4.703346 5.657055 20 H 1.083151 2.147140 3.406764 3.877783 4.962999 21 H 2.137090 3.378521 3.880590 3.405228 4.309056 16 17 18 19 20 16 H 0.000000 17 N 2.664566 0.000000 18 O 2.395910 1.234312 0.000000 19 O 3.881052 1.231378 2.174017 0.000000 20 H 4.286513 2.667714 3.886897 2.406751 0.000000 21 H 4.963520 4.603997 5.658549 4.762458 2.481531 21 21 H 0.000000 Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.157703 -0.000040 0.010145 2 6 0 2.984690 -1.046718 -0.312310 3 8 0 4.289642 -0.674414 -0.240709 4 6 0 4.309034 0.634362 0.156440 5 6 0 3.043153 1.097849 0.322597 6 1 0 2.766871 2.092710 0.642051 7 1 0 5.285704 1.077981 0.275583 8 1 0 2.801620 -2.059315 -0.638652 9 6 0 0.689428 -0.001489 0.023243 10 6 0 -0.036613 -1.198792 0.182824 11 6 0 -1.424841 -1.204080 0.186012 12 6 0 -2.104091 0.006055 0.041266 13 6 0 -1.420917 1.211996 -0.108991 14 6 0 -0.031711 1.199771 -0.117647 15 1 0 0.502808 2.134750 -0.252224 16 1 0 -1.980971 2.132307 -0.222263 17 7 0 -3.570192 0.011313 0.052823 18 8 0 -4.132879 1.079022 -0.205836 19 8 0 -4.142437 -1.079012 0.057118 20 1 0 -1.987874 -2.120740 0.312278 21 1 0 0.493570 -2.135134 0.327407 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7856645 0.3002230 0.2730001 Standard basis: 6-31G(d) (6D, 7F) There are 224 symmetry adapted cartesian basis functions of A symmetry. There are 224 symmetry adapted basis functions of A symmetry. 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.1308311330 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 224 RedAO= T EigKep= 4.03D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608481/Gau-15054.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.001506 -0.000066 0.000002 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.578588925 A.U. after 15 cycles NFock= 15 Conv=0.26D-08 -V/T= 2.0092 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 -0.000362804 0.001242340 0.000646345 2 6 0.001511909 -0.001438507 -0.001701649 3 8 -0.000179178 0.001588560 -0.001102730 4 6 -0.002375107 -0.000208404 -0.000055894 5 6 0.000736024 -0.001654972 0.001274258 6 1 -0.000435695 0.000246382 -0.000152899 7 1 -0.000275766 0.000053290 0.000595032 8 1 0.000401623 -0.000284312 0.000035325 9 6 0.000366041 0.001032131 -0.000167256 10 6 0.000246862 -0.000749160 0.000268202 11 6 -0.000028767 0.001160261 -0.001011091 12 6 0.003186386 0.008430219 -0.001618691 13 6 -0.000109504 0.001196643 -0.000362480 14 6 0.000208930 -0.000385547 0.000607789 15 1 0.000111366 -0.000211940 0.000214704 16 1 0.000001722 0.000232289 0.000183915 17 7 -0.005296824 -0.035981103 0.009323805 18 8 0.002565661 0.012202391 -0.005272015 19 8 -0.000605459 0.013711865 -0.001707341 20 1 0.000034547 -0.000017715 -0.000123038 21 1 0.000298033 -0.000164712 0.000125709 ------------------------------------------------------------------- Cartesian Forces: Max 0.035981103 RMS 0.005490928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013946193 RMS 0.002799289 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 6 5 DE= 2.94D-03 DEPred=-5.57D-04 R=-5.28D+00 Trust test=-5.28D+00 RLast= 3.17D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00165 0.00230 0.00946 0.01243 0.01325 Eigenvalues --- 0.01380 0.01542 0.01671 0.01702 0.01758 Eigenvalues --- 0.01763 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01810 0.09696 0.11054 0.15783 Eigenvalues --- 0.15993 0.15995 0.15998 0.16001 0.16009 Eigenvalues --- 0.21967 0.22458 0.22962 0.23532 0.23670 Eigenvalues --- 0.24169 0.24859 0.25007 0.25043 0.25586 Eigenvalues --- 0.28511 0.31795 0.34783 0.34805 0.34811 Eigenvalues --- 0.34813 0.34813 0.34813 0.34934 0.37119 Eigenvalues --- 0.37462 0.38293 0.38667 0.40921 0.41558 Eigenvalues --- 0.41713 0.41789 0.41790 0.41793 0.50511 Eigenvalues --- 0.76445 0.97724 RFO step: Lambda=-2.40257145D-03 EMin= 1.64999731D-03 Quartic linear search produced a step of -0.86127. Iteration 1 RMS(Cart)= 0.06673527 RMS(Int)= 0.00424558 Iteration 2 RMS(Cart)= 0.00462186 RMS(Int)= 0.00103835 Iteration 3 RMS(Cart)= 0.00002093 RMS(Int)= 0.00103820 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59342 -0.00148 0.00354 -0.01442 -0.01098 2.58244 R2 2.72999 -0.00092 0.00057 -0.00401 -0.00360 2.72639 R3 2.77475 -0.00107 0.00316 -0.01485 -0.01169 2.76306 R4 2.56797 -0.00165 -0.00072 -0.00274 -0.00341 2.56456 R5 2.04000 -0.00022 0.00012 -0.00084 -0.00071 2.03929 R6 2.58485 -0.00190 -0.00178 0.00062 -0.00100 2.58385 R7 2.56675 -0.00123 0.00140 -0.00594 -0.00450 2.56225 R8 2.03957 -0.00021 0.00071 -0.00298 -0.00227 2.03730 R9 2.04242 0.00004 -0.00033 0.00146 0.00114 2.04355 R10 2.66320 -0.00060 0.00135 -0.00617 -0.00481 2.65838 R11 2.66104 -0.00060 0.00084 -0.00357 -0.00272 2.65832 R12 2.62340 0.00025 -0.00078 0.00337 0.00259 2.62598 R13 2.05167 0.00006 -0.00054 0.00214 0.00161 2.05327 R14 2.63666 -0.00045 0.00145 -0.00557 -0.00414 2.63253 R15 2.04686 -0.00009 -0.00025 0.00090 0.00065 2.04751 R16 2.63452 -0.00020 0.00020 -0.00058 -0.00040 2.63413 R17 2.77063 0.00157 -0.00067 0.00208 0.00141 2.77204 R18 2.62537 0.00027 -0.00024 0.00128 0.00105 2.62642 R19 2.04707 -0.00025 -0.00001 -0.00053 -0.00053 2.04654 R20 2.05104 0.00007 -0.00052 0.00207 0.00155 2.05259 R21 2.33251 -0.00022 0.00662 -0.02278 -0.01616 2.31635 R22 2.32697 0.00267 -0.00207 0.00782 0.00575 2.33272 A1 1.83495 -0.00031 -0.00175 0.00366 0.00049 1.83543 A2 2.21920 0.00015 -0.00281 0.00861 0.00562 2.22482 A3 2.22902 0.00016 0.00404 -0.01168 -0.00778 2.22124 A4 1.93621 0.00050 -0.00150 0.00633 0.00352 1.93973 A5 2.32435 0.00010 -0.00696 0.02298 0.01560 2.33995 A6 2.02169 -0.00058 0.00927 -0.03408 -0.02508 1.99660 A7 1.86612 -0.00031 0.00331 -0.01359 -0.01087 1.85526 A8 1.92709 0.00049 -0.00252 0.01093 0.00784 1.93493 A9 2.02434 -0.00087 0.01203 -0.04425 -0.03215 1.99219 A10 2.33174 0.00039 -0.00955 0.03312 0.02360 2.35534 A11 1.86027 -0.00036 0.00195 -0.00952 -0.00827 1.85200 A12 2.22281 -0.00029 0.00796 -0.02532 -0.01703 2.20578 A13 2.20000 0.00064 -0.00996 0.03500 0.02538 2.22537 A14 2.11414 -0.00022 0.00391 -0.01419 -0.01042 2.10373 A15 2.10640 -0.00007 -0.00205 0.00680 0.00461 2.11101 A16 2.06263 0.00029 -0.00194 0.00757 0.00557 2.06820 A17 2.11609 -0.00012 0.00036 -0.00216 -0.00178 2.11431 A18 2.09001 -0.00028 0.00223 -0.00931 -0.00711 2.08291 A19 2.07686 0.00040 -0.00247 0.01106 0.00856 2.08542 A20 2.07519 0.00001 0.00179 -0.00531 -0.00354 2.07166 A21 2.12151 0.00009 -0.00156 0.00560 0.00401 2.12553 A22 2.08638 -0.00010 -0.00015 -0.00062 -0.00080 2.08558 A23 2.12100 -0.00002 -0.00248 0.00795 0.00547 2.12647 A24 2.08185 -0.00047 0.00171 -0.00837 -0.00665 2.07520 A25 2.08032 0.00049 0.00076 0.00043 0.00119 2.08152 A26 2.07495 -0.00001 0.00107 -0.00380 -0.00277 2.07218 A27 2.08611 -0.00003 -0.00105 0.00305 0.00194 2.08805 A28 2.12210 0.00004 0.00000 0.00059 0.00055 2.12265 A29 2.11644 -0.00016 0.00122 -0.00435 -0.00313 2.11331 A30 2.08871 -0.00012 -0.00007 -0.00125 -0.00138 2.08734 A31 2.07790 0.00029 -0.00105 0.00519 0.00408 2.08198 A32 2.04576 0.00322 0.00631 0.01144 0.01187 2.05763 A33 2.05054 0.00193 0.01626 -0.02825 -0.01787 2.03267 A34 2.15894 0.00133 0.00147 0.03644 0.03203 2.19097 D1 -0.01479 0.00088 0.04361 -0.14703 -0.10371 -0.11850 D2 -3.10646 0.00024 0.00285 -0.01974 -0.01666 -3.12312 D3 3.12020 0.00065 0.01838 -0.05598 -0.03765 3.08255 D4 0.02853 0.00001 -0.02238 0.07131 0.04940 0.07793 D5 0.00747 -0.00067 -0.03603 0.12405 0.08780 0.09527 D6 -3.11876 -0.00013 -0.03248 0.11239 0.07995 -3.03881 D7 -3.12747 -0.00043 -0.01042 0.03221 0.02185 -3.10562 D8 0.02949 0.00010 -0.00687 0.02055 0.01400 0.04349 D9 0.41942 -0.00000 0.08476 -0.24345 -0.15863 0.26079 D10 -2.72747 0.00017 0.07524 -0.20414 -0.12892 -2.85638 D11 -2.73023 -0.00029 0.05381 -0.13227 -0.07844 -2.80867 D12 0.40607 -0.00012 0.04430 -0.09296 -0.04873 0.35734 D13 0.01641 -0.00076 -0.03452 0.11333 0.07870 0.09510 D14 3.11755 -0.00023 -0.00152 0.01178 0.01120 3.12876 D15 -0.01128 0.00031 0.01001 -0.02890 -0.01866 -0.02994 D16 3.12640 0.00017 0.02165 -0.07203 -0.04941 3.07698 D17 0.00227 0.00023 0.01651 -0.06013 -0.04353 -0.04126 D18 3.12875 -0.00031 0.01327 -0.04934 -0.03605 3.09270 D19 -3.13446 0.00040 0.00224 -0.00633 -0.00368 -3.13814 D20 -0.00798 -0.00013 -0.00099 0.00445 0.00380 -0.00418 D21 -3.13349 0.00010 -0.01175 0.04193 0.03011 -3.10338 D22 0.03098 0.00008 -0.01975 0.06304 0.04319 0.07418 D23 0.01327 -0.00006 -0.00246 0.00358 0.00112 0.01439 D24 -3.10544 -0.00008 -0.01047 0.02469 0.01420 -3.09124 D25 3.13986 -0.00010 0.00604 -0.02245 -0.01653 3.12333 D26 0.01608 -0.00005 -0.00246 0.00452 0.00193 0.01801 D27 -0.00688 0.00006 -0.00314 0.01565 0.01254 0.00566 D28 -3.13066 0.00011 -0.01165 0.04263 0.03101 -3.09965 D29 -0.01137 0.00029 0.00612 -0.01699 -0.01088 -0.02225 D30 -3.13721 -0.00007 -0.00249 0.00730 0.00485 -3.13237 D31 3.10751 0.00030 0.01410 -0.03820 -0.02418 3.08333 D32 -0.01833 -0.00006 0.00549 -0.01391 -0.00845 -0.02679 D33 0.00294 -0.00053 -0.00436 0.01191 0.00756 0.01049 D34 -3.13422 -0.00036 -0.00344 0.00815 0.00472 -3.12950 D35 3.12910 -0.00018 0.00407 -0.01183 -0.00776 3.12134 D36 -0.00805 -0.00000 0.00499 -0.01559 -0.01060 -0.01865 D37 0.00327 0.00053 -0.00107 0.00673 0.00567 0.00894 D38 3.13803 0.00022 0.00579 -0.01944 -0.01367 3.12436 D39 3.14043 0.00036 -0.00199 0.01046 0.00850 -3.13426 D40 -0.00800 0.00005 0.00488 -0.01571 -0.01084 -0.01883 D41 -3.02321 -0.01395 -0.10853 -0.04296 -0.15132 3.10865 D42 -0.12385 0.01377 0.10803 0.04582 0.15367 0.02982 D43 0.12271 -0.01378 -0.10763 -0.04665 -0.15410 -0.03138 D44 3.02208 0.01394 0.10894 0.04213 0.15089 -3.11021 D45 -0.00118 -0.00030 0.00487 -0.02072 -0.01585 -0.01704 D46 3.12271 -0.00035 0.01333 -0.04759 -0.03432 3.08839 D47 -3.13580 0.00002 -0.00214 0.00600 0.00388 -3.13192 D48 -0.01190 -0.00003 0.00632 -0.02087 -0.01458 -0.02649 Item Value Threshold Converged? Maximum Force 0.013946 0.000450 NO RMS Force 0.002799 0.000300 NO Maximum Displacement 0.376077 0.001800 NO RMS Displacement 0.066868 0.001200 NO Predicted change in Energy=-1.689891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110875 0.001826 0.008969 2 6 0 0.026457 0.065046 1.367147 3 8 0 1.328762 -0.044131 1.732964 4 6 0 2.053289 -0.056622 0.573456 5 6 0 1.236429 0.003933 -0.507052 6 1 0 1.524455 0.052244 -1.548271 7 1 0 3.121063 -0.077008 0.720873 8 1 0 -0.669018 0.074573 2.192239 9 6 0 -1.353862 0.013275 -0.760918 10 6 0 -2.563468 0.405905 -0.159536 11 6 0 -3.759541 0.378555 -0.866414 12 6 0 -3.739090 -0.021928 -2.200524 13 6 0 -2.558646 -0.404878 -2.835281 14 6 0 -1.374841 -0.394206 -2.107167 15 1 0 -0.458388 -0.738243 -2.577853 16 1 0 -2.586290 -0.725292 -3.869411 17 7 0 -4.996796 -0.037740 -2.955327 18 8 0 -4.952215 -0.359261 -4.137326 19 8 0 -6.004596 0.343666 -2.353113 20 1 0 -4.695694 0.686594 -0.416203 21 1 0 -2.555843 0.767938 0.864893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366567 0.000000 3 O 2.246515 1.357107 0.000000 4 C 2.237335 2.180091 1.367317 0.000000 5 C 1.442744 2.231678 2.242433 1.355885 0.000000 6 H 2.258726 3.277777 3.288478 2.189347 1.081402 7 H 3.310354 3.164559 2.058579 1.078095 2.250821 8 H 2.254659 1.079145 2.053327 3.169957 3.304828 9 C 1.462147 2.537050 3.663225 3.659798 2.602719 10 C 2.491362 3.025666 4.351269 4.697409 3.836869 11 C 3.771071 4.406911 5.729420 6.004298 5.022867 12 C 4.248101 5.187985 6.415290 6.422446 5.255882 13 C 3.774486 4.956207 6.009238 5.745495 4.471059 14 C 2.496494 3.774309 4.709419 4.364834 3.088303 15 H 2.712953 4.055043 4.717927 4.087037 2.776949 16 H 4.658134 5.905305 6.868640 6.458473 5.142996 17 N 5.714965 6.627776 7.873550 7.883930 6.696930 18 O 6.384412 7.434140 8.602923 8.447493 7.184018 19 O 6.358634 7.091655 8.403842 8.582223 7.480361 20 H 4.655130 5.085801 6.437930 6.861528 5.971964 21 H 2.701370 2.722974 4.062408 4.691368 4.104541 6 7 8 9 10 6 H 0.000000 7 H 2.777567 0.000000 8 H 4.336270 4.068490 0.000000 9 C 2.984318 4.714744 3.032145 0.000000 10 C 4.331832 5.772539 3.038020 1.406756 0.000000 11 C 5.337791 7.075996 4.358795 2.435538 1.389610 12 C 5.304322 7.456493 5.360132 2.786219 2.393901 13 C 4.305470 6.709159 5.392265 2.435023 2.795891 14 C 2.986235 5.320863 4.382104 1.406722 2.417908 15 H 2.369932 4.912361 4.843430 2.160534 3.404217 16 H 4.784400 7.352881 6.407754 3.424484 3.878570 17 N 6.671927 8.911544 6.726047 4.253116 3.732875 18 O 6.987117 9.426536 7.654893 4.948440 4.702596 19 O 7.577553 9.638673 7.014345 4.926821 4.081302 20 H 6.354072 7.935850 4.836595 3.426372 2.165884 21 H 4.794205 5.741248 2.408881 2.158132 1.086545 11 12 13 14 15 11 C 0.000000 12 C 1.393073 0.000000 13 C 2.435641 1.393920 0.000000 14 C 2.797037 2.395198 1.389841 0.000000 15 H 3.882508 3.379125 2.142075 1.086183 0.000000 16 H 3.407783 2.146823 1.082984 2.163962 2.489228 17 N 2.463261 1.466902 2.468557 3.736977 4.607639 18 O 3.558891 2.310123 2.725175 4.113438 4.771799 19 O 2.692910 2.299883 3.559126 4.694632 5.655215 20 H 1.083495 2.144970 3.407378 3.880148 4.965647 21 H 2.144279 3.379459 3.881596 3.402717 4.303533 16 17 18 19 20 16 H 0.000000 17 N 2.668111 0.000000 18 O 2.409016 1.225759 0.000000 19 O 3.889299 1.234420 2.187471 0.000000 20 H 4.285750 2.657531 3.873806 2.362720 0.000000 21 H 4.964302 4.604503 5.659980 4.735976 2.495353 21 21 H 0.000000 Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.151015 0.004459 0.009822 2 6 0 2.975360 -1.067633 -0.186593 3 8 0 4.277663 -0.686397 -0.206779 4 6 0 4.292628 0.644920 0.104550 5 6 0 3.032713 1.113617 0.281641 6 1 0 2.736603 2.111597 0.574533 7 1 0 5.281033 1.067658 0.186014 8 1 0 2.811102 -2.106152 -0.429598 9 6 0 0.688955 0.011532 0.024062 10 6 0 -0.030544 -1.192165 0.135412 11 6 0 -1.419767 -1.204442 0.104971 12 6 0 -2.097030 0.007306 -0.011799 13 6 0 -1.419799 1.221643 -0.110574 14 6 0 -0.030005 1.214046 -0.102138 15 1 0 0.507263 2.149524 -0.228698 16 1 0 -1.981920 2.141281 -0.216126 17 7 0 -3.563818 0.000870 -0.028904 18 8 0 -4.141253 1.079967 -0.096757 19 8 0 -4.110588 -1.098766 0.096148 20 1 0 -1.984531 -2.124386 0.198278 21 1 0 0.509454 -2.123730 0.280905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7849071 0.3024620 0.2739836 Standard basis: 6-31G(d) (6D, 7F) There are 224 symmetry adapted cartesian basis functions of A symmetry. There are 224 symmetry adapted basis functions of A symmetry. 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 797.6369737133 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 224 RedAO= T EigKep= 4.02D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/608481/Gau-15054.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.002140 -0.000095 -0.000555 Ang= 0.25 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000944 -0.000026 -0.000559 Ang= 0.13 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.579851236 A.U. after 15 cycles NFock= 15 Conv=0.21D-08 -V/T= 2.0091 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 0.000273913 0.012554469 -0.003939398 2 6 -0.001366053 -0.012832047 0.008123172 3 8 -0.000163940 0.007491953 -0.004822550 4 6 0.004740042 0.001836176 0.003270177 5 6 -0.000082740 -0.006813104 0.000297482 6 1 0.001512861 -0.001558953 0.001100472 7 1 0.001271123 -0.000392784 -0.002592289 8 1 -0.001715591 -0.000737659 -0.001072505 9 6 -0.001243318 -0.000469902 0.000814509 10 6 -0.002635135 0.001676554 -0.000901582 11 6 0.002176279 0.002071139 0.002294096 12 6 0.000244634 -0.003166341 -0.001744150 13 6 0.000037463 -0.001448726 0.001387902 14 6 0.000234950 -0.001044512 -0.000375941 15 1 -0.000470693 0.001017721 -0.000293960 16 1 -0.000055412 0.000386033 -0.000164029 17 7 0.003427271 0.012159537 0.008960654 18 8 -0.003143434 -0.004438646 -0.005183631 19 8 -0.002497436 -0.004681148 -0.004758332 20 1 0.000608462 -0.000560626 0.000028350 21 1 -0.001153246 -0.001049133 -0.000428446 ------------------------------------------------------------------- Cartesian Forces: Max 0.012832047 RMS 0.003953960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007305408 RMS 0.002187008 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 6 7 5 DE= 1.68D-03 DEPred=-1.69D-03 R=-9.95D-01 Trust test=-9.95D-01 RLast= 5.18D-01 DXMaxT set to 3.57D-01 ITU= -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69914. Iteration 1 RMS(Cart)= 0.07132656 RMS(Int)= 0.00235467 Iteration 2 RMS(Cart)= 0.00315984 RMS(Int)= 0.00016898 Iteration 3 RMS(Cart)= 0.00001178 RMS(Int)= 0.00016887 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58244 0.00369 0.01055 0.00000 0.01061 2.59305 R2 2.72639 0.00357 0.00298 0.00000 0.00306 2.72945 R3 2.76306 0.00400 0.01074 0.00000 0.01074 2.77380 R4 2.56456 0.00192 0.00180 0.00000 0.00176 2.56632 R5 2.03929 0.00028 0.00060 0.00000 0.00060 2.03989 R6 2.58385 0.00034 -0.00075 0.00000 -0.00084 2.58301 R7 2.56225 0.00047 0.00428 0.00000 0.00427 2.56652 R8 2.03730 0.00091 0.00216 0.00000 0.00216 2.03947 R9 2.04355 -0.00073 -0.00106 0.00000 -0.00106 2.04250 R10 2.65838 0.00256 0.00446 0.00000 0.00445 2.66284 R11 2.65832 0.00056 0.00258 0.00000 0.00258 2.66090 R12 2.62598 -0.00108 -0.00244 0.00000 -0.00244 2.62354 R13 2.05327 -0.00076 -0.00156 0.00000 -0.00156 2.05171 R14 2.63253 0.00185 0.00407 0.00000 0.00408 2.63660 R15 2.04751 -0.00067 -0.00065 0.00000 -0.00065 2.04686 R16 2.63413 -0.00022 0.00044 0.00000 0.00044 2.63457 R17 2.77204 0.00237 -0.00153 0.00000 -0.00153 2.77051 R18 2.62642 -0.00003 -0.00093 0.00000 -0.00093 2.62549 R19 2.04654 0.00004 0.00037 0.00000 0.00037 2.04691 R20 2.05259 -0.00059 -0.00151 0.00000 -0.00151 2.05108 R21 2.31635 0.00605 0.01667 0.00000 0.01667 2.33302 R22 2.33272 -0.00173 -0.00570 0.00000 -0.00570 2.32701 A1 1.83543 -0.00115 -0.00176 0.00000 -0.00098 1.83445 A2 2.22482 0.00038 -0.00621 0.00000 -0.00614 2.21868 A3 2.22124 0.00092 0.00872 0.00000 0.00879 2.23003 A4 1.93973 -0.00189 -0.00367 0.00000 -0.00285 1.93687 A5 2.33995 -0.00085 -0.01656 0.00000 -0.01626 2.32369 A6 1.99660 0.00318 0.02506 0.00000 0.02532 2.02193 A7 1.85526 0.00379 0.01028 0.00000 0.01062 1.86587 A8 1.93493 -0.00265 -0.00753 0.00000 -0.00720 1.92773 A9 1.99219 0.00416 0.03225 0.00000 0.03220 2.02439 A10 2.35534 -0.00148 -0.02425 0.00000 -0.02429 2.33105 A11 1.85200 0.00264 0.00736 0.00000 0.00777 1.85977 A12 2.20578 0.00051 0.01836 0.00000 0.01817 2.22395 A13 2.22537 -0.00317 -0.02583 0.00000 -0.02603 2.19935 A14 2.10373 0.00321 0.01045 0.00000 0.01052 2.11424 A15 2.11101 -0.00158 -0.00489 0.00000 -0.00483 2.10618 A16 2.06820 -0.00163 -0.00547 0.00000 -0.00544 2.06275 A17 2.11431 0.00065 0.00154 0.00000 0.00154 2.11585 A18 2.08291 0.00071 0.00678 0.00000 0.00680 2.08971 A19 2.08542 -0.00135 -0.00798 0.00000 -0.00796 2.07746 A20 2.07166 0.00069 0.00393 0.00000 0.00394 2.07560 A21 2.12553 -0.00056 -0.00408 0.00000 -0.00405 2.12147 A22 2.08558 -0.00012 0.00044 0.00000 0.00046 2.08604 A23 2.12647 -0.00145 -0.00584 0.00000 -0.00584 2.12063 A24 2.07520 0.00264 0.00604 0.00000 0.00604 2.08124 A25 2.08152 -0.00119 -0.00021 0.00000 -0.00021 2.08130 A26 2.07218 0.00111 0.00281 0.00000 0.00282 2.07500 A27 2.08805 -0.00067 -0.00221 0.00000 -0.00219 2.08587 A28 2.12265 -0.00043 -0.00038 0.00000 -0.00035 2.12230 A29 2.11331 0.00064 0.00318 0.00000 0.00318 2.11649 A30 2.08734 0.00000 0.00090 0.00000 0.00093 2.08827 A31 2.08198 -0.00063 -0.00370 0.00000 -0.00367 2.07831 A32 2.05763 -0.00003 -0.00318 0.00000 -0.00308 2.05455 A33 2.03267 0.00731 0.02569 0.00000 0.02579 2.05846 A34 2.19097 -0.00681 -0.02120 0.00000 -0.02110 2.16987 D1 -0.11850 0.00598 0.10791 0.00000 0.10808 -0.01043 D2 -3.12312 0.00147 0.01396 0.00000 0.01381 -3.10931 D3 3.08255 0.00343 0.04124 0.00000 0.04123 3.12378 D4 0.07793 -0.00108 -0.05271 0.00000 -0.05303 0.02489 D5 0.09527 -0.00474 -0.09064 0.00000 -0.09058 0.00469 D6 -3.03881 -0.00271 -0.08227 0.00000 -0.08232 -3.12112 D7 -3.10562 -0.00222 -0.02374 0.00000 -0.02383 -3.12945 D8 0.04349 -0.00019 -0.01537 0.00000 -0.01557 0.02792 D9 0.26079 0.00197 0.17971 0.00000 0.17967 0.44047 D10 -2.85638 0.00164 0.15121 0.00000 0.15121 -2.70517 D11 -2.80867 -0.00105 0.09852 0.00000 0.09852 -2.71015 D12 0.35734 -0.00139 0.07002 0.00000 0.07006 0.42740 D13 0.09510 -0.00439 -0.08304 0.00000 -0.08298 0.01213 D14 3.12876 -0.00109 -0.00907 0.00000 -0.00966 3.11910 D15 -0.02994 0.00107 0.02117 0.00000 0.02104 -0.00889 D16 3.07698 0.00165 0.05212 0.00000 0.05161 3.12859 D17 -0.04126 0.00226 0.04384 0.00000 0.04380 0.00254 D18 3.09270 0.00022 0.03598 0.00000 0.03594 3.12864 D19 -3.13814 0.00137 0.00439 0.00000 0.00419 -3.13396 D20 -0.00418 -0.00067 -0.00346 0.00000 -0.00368 -0.00785 D21 -3.10338 -0.00051 -0.03059 0.00000 -0.03055 -3.13393 D22 0.07418 -0.00073 -0.04623 0.00000 -0.04618 0.02800 D23 0.01439 -0.00019 -0.00278 0.00000 -0.00278 0.01161 D24 -3.09124 -0.00040 -0.01842 0.00000 -0.01841 -3.10965 D25 3.12333 0.00017 0.01647 0.00000 0.01653 3.13985 D26 0.01801 -0.00017 -0.00335 0.00000 -0.00329 0.01472 D27 0.00566 -0.00022 -0.01132 0.00000 -0.01133 -0.00567 D28 -3.09965 -0.00056 -0.03113 0.00000 -0.03115 -3.13080 D29 -0.02225 0.00035 0.01257 0.00000 0.01258 -0.00968 D30 -3.13237 -0.00017 -0.00541 0.00000 -0.00543 -3.13780 D31 3.08333 0.00060 0.02835 0.00000 0.02839 3.11172 D32 -0.02679 0.00009 0.01037 0.00000 0.01038 -0.01640 D33 0.01049 -0.00012 -0.00882 0.00000 -0.00882 0.00167 D34 -3.12950 -0.00015 -0.00609 0.00000 -0.00609 -3.13560 D35 3.12134 0.00037 0.00873 0.00000 0.00873 3.13007 D36 -0.01865 0.00034 0.01146 0.00000 0.01146 -0.00720 D37 0.00894 -0.00028 -0.00483 0.00000 -0.00484 0.00410 D38 3.12436 0.00034 0.01425 0.00000 0.01426 3.13863 D39 -3.13426 -0.00024 -0.00755 0.00000 -0.00757 3.14136 D40 -0.01883 0.00038 0.01153 0.00000 0.01154 -0.00729 D41 3.10865 0.00367 0.01769 0.00000 0.01769 3.12635 D42 0.02982 -0.00370 -0.01974 0.00000 -0.01974 0.01009 D43 -0.03138 0.00364 0.02037 0.00000 0.02037 -0.01102 D44 -3.11021 -0.00373 -0.01706 0.00000 -0.01706 -3.12728 D45 -0.01704 0.00045 0.01504 0.00000 0.01504 -0.00199 D46 3.08839 0.00080 0.03482 0.00000 0.03484 3.12324 D47 -3.13192 -0.00018 -0.00445 0.00000 -0.00445 -3.13637 D48 -0.02649 0.00017 0.01533 0.00000 0.01535 -0.01114 Item Value Threshold Converged? Maximum Force 0.007305 0.000450 NO RMS Force 0.002187 0.000300 NO Maximum Displacement 0.421892 0.001800 NO RMS Displacement 0.071247 0.001200 NO Predicted change in Energy=-3.860751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106294 -0.000304 0.014823 2 6 0 0.035867 -0.065659 1.378056 3 8 0 1.347350 -0.065800 1.730595 4 6 0 2.070056 0.016652 0.573343 5 6 0 1.241266 0.057450 -0.501828 6 1 0 1.545427 0.134330 -1.536137 7 1 0 3.143093 0.039881 0.686525 8 1 0 -0.669900 -0.148683 2.190606 9 6 0 -1.361606 -0.000170 -0.745910 10 6 0 -2.565035 0.448123 -0.165916 11 6 0 -3.755152 0.440638 -0.880755 12 6 0 -3.746444 -0.010362 -2.201054 13 6 0 -2.573983 -0.452681 -2.812083 14 6 0 -1.392360 -0.445620 -2.081324 15 1 0 -0.481105 -0.805478 -2.548421 16 1 0 -2.604733 -0.798650 -3.838064 17 7 0 -4.997794 -0.014163 -2.964946 18 8 0 -4.954634 -0.403424 -4.135761 19 8 0 -6.015861 0.395956 -2.406651 20 1 0 -4.682470 0.787253 -0.441265 21 1 0 -2.564397 0.824955 0.852311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372182 0.000000 3 O 2.249721 1.358039 0.000000 4 C 2.246939 2.189124 1.366871 0.000000 5 C 1.444362 2.236539 2.238338 1.358142 0.000000 6 H 2.269755 3.288052 3.278845 2.176922 1.080842 7 H 3.318330 3.184997 2.079891 1.079239 2.242640 8 H 2.252487 1.079462 2.070694 3.185943 3.308209 9 C 1.467829 2.543315 3.670943 3.676550 2.614926 10 C 2.505824 3.067981 4.378084 4.713463 3.841014 11 C 3.782942 4.441890 5.754228 6.018904 5.025396 12 C 4.261561 5.207587 6.434879 6.444352 5.269650 13 C 3.779621 4.951603 6.013523 5.766150 4.489281 14 C 2.499221 3.761850 4.709671 4.387400 3.111893 15 H 2.712750 4.028872 4.711724 4.114575 2.810649 16 H 4.660933 5.892194 6.867750 6.479111 5.162857 17 N 5.727651 6.648463 7.893770 7.904109 6.708051 18 O 6.395018 7.444552 8.616445 8.467490 7.197711 19 O 6.398714 7.152657 8.458539 8.625908 7.510581 20 H 4.665795 5.128361 6.465555 6.871671 5.968830 21 H 2.724832 2.798388 4.106896 4.712678 4.111670 6 7 8 9 10 6 H 0.000000 7 H 2.738920 0.000000 8 H 4.344695 4.103258 0.000000 9 C 3.015525 4.727133 3.020536 0.000000 10 C 4.344176 5.785848 3.082354 1.409113 0.000000 11 C 5.349718 7.085390 4.393101 2.437530 1.388319 12 C 5.335442 7.470365 5.363854 2.793743 2.397441 13 C 4.352259 6.720702 5.361422 2.437970 2.795305 14 C 3.043709 5.335451 4.342754 1.408085 2.417174 15 H 2.452506 4.930954 4.788048 2.161678 3.404499 16 H 4.836646 7.362916 6.364817 3.427003 3.878233 17 N 6.699050 8.922454 6.732642 4.259833 3.737191 18 O 7.021254 9.435260 7.645048 4.956163 4.711156 19 O 7.615728 9.673725 7.071825 4.957526 4.114829 20 H 6.357023 7.941656 4.889114 3.426511 2.162026 21 H 4.803363 5.763616 2.515577 2.163758 1.085721 11 12 13 14 15 11 C 0.000000 12 C 1.395230 0.000000 13 C 2.433764 1.394154 0.000000 14 C 2.794567 2.396976 1.389349 0.000000 15 H 3.879858 3.378655 2.138720 1.085386 0.000000 16 H 3.406607 2.145857 1.083178 2.163472 2.484557 17 N 2.468776 1.466091 2.467898 3.737124 4.604362 18 O 3.570191 2.314587 2.724343 4.112455 4.763797 19 O 2.727849 2.314653 3.568064 4.710716 5.665428 20 H 1.083149 2.146903 3.406455 3.877447 4.962698 21 H 2.137548 3.379057 3.880752 3.405033 4.308527 16 17 18 19 20 16 H 0.000000 17 N 2.665425 0.000000 18 O 2.401428 1.234583 0.000000 19 O 3.887392 1.231402 2.180604 0.000000 20 H 4.286061 2.666582 3.891155 2.407029 0.000000 21 H 4.963601 4.604019 5.665952 4.766285 2.482134 21 21 H 0.000000 Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.158737 0.001365 0.010188 2 6 0 2.990225 -1.038941 -0.320378 3 8 0 4.293383 -0.668860 -0.225032 4 6 0 4.307448 0.633203 0.190623 5 6 0 3.039896 1.094692 0.348387 6 1 0 2.760717 2.085184 0.678847 7 1 0 5.282360 1.075288 0.327973 8 1 0 2.811078 -2.047062 -0.662191 9 6 0 0.690916 -0.002574 0.007599 10 6 0 -0.034791 -1.200115 0.165225 11 6 0 -1.423047 -1.207261 0.154055 12 6 0 -2.102795 0.000710 -0.005370 13 6 0 -1.419696 1.206836 -0.154704 14 6 0 -0.030399 1.196626 -0.148377 15 1 0 0.504601 2.131545 -0.281662 16 1 0 -1.979948 2.125490 -0.279078 17 7 0 -3.568876 0.002351 -0.010601 18 8 0 -4.141424 1.088811 -0.137052 19 8 0 -4.147609 -1.074304 0.138505 20 1 0 -1.986122 -2.124181 0.278214 21 1 0 0.495681 -2.135143 0.317250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7885768 0.2998039 0.2727625 Standard basis: 6-31G(d) (6D, 7F) There are 224 symmetry adapted cartesian basis functions of A symmetry. There are 224 symmetry adapted basis functions of A symmetry. 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 795.9171797057 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 224 RedAO= T EigKep= 4.03D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/608481/Gau-15054.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000905 -0.000037 -0.000160 Ang= 0.11 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001267 0.000059 0.000395 Ang= -0.15 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.581913808 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0092 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 -0.000132500 0.000922934 0.000835003 2 6 0.000702064 -0.000718776 -0.001470968 3 8 -0.000034201 0.001112194 -0.000625221 4 6 -0.001623098 -0.000125422 -0.000429023 5 6 0.000839529 -0.001620056 0.001009774 6 1 -0.000566804 0.000277541 -0.000178199 7 1 -0.000215521 0.000069286 0.000592196 8 1 0.000332964 -0.000326820 0.000069691 9 6 0.000062416 0.000653485 -0.000352775 10 6 0.000147901 -0.000370543 0.000233524 11 6 -0.000399307 -0.000256169 -0.000376487 12 6 0.000062597 -0.000735979 0.000695236 13 6 -0.000424103 -0.000114293 -0.000010244 14 6 0.000336389 0.000265934 0.000214047 15 1 0.000145926 -0.000111296 0.000166761 16 1 -0.000020254 0.000072613 0.000113952 17 7 0.000301235 0.002546322 -0.004989325 18 8 0.000179191 -0.000501663 0.003239907 19 8 -0.000035901 -0.001077934 0.001363806 20 1 -0.000004848 -0.000076233 -0.000090961 21 1 0.000346324 0.000114875 -0.000010694 ------------------------------------------------------------------- Cartesian Forces: Max 0.004989325 RMS 0.000997566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002908045 RMS 0.000545214 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 6 7 5 8 ITU= 0 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.00230 0.01233 0.01293 0.01333 Eigenvalues --- 0.01512 0.01577 0.01697 0.01706 0.01762 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01780 0.03794 0.10508 0.11443 0.15057 Eigenvalues --- 0.15995 0.15999 0.16000 0.16008 0.16085 Eigenvalues --- 0.21896 0.22700 0.23022 0.23208 0.23874 Eigenvalues --- 0.24144 0.24999 0.25070 0.25323 0.26685 Eigenvalues --- 0.28971 0.31867 0.34777 0.34805 0.34813 Eigenvalues --- 0.34813 0.34819 0.34820 0.34924 0.36965 Eigenvalues --- 0.37390 0.38300 0.38787 0.40988 0.41607 Eigenvalues --- 0.41790 0.41790 0.41844 0.42254 0.54570 Eigenvalues --- 0.70671 0.94288 RFO step: Lambda=-2.54247001D-04 EMin= 2.04812581D-03 Quartic linear search produced a step of -0.00015. Iteration 1 RMS(Cart)= 0.03948686 RMS(Int)= 0.00063149 Iteration 2 RMS(Cart)= 0.00085579 RMS(Int)= 0.00003116 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00003116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59305 -0.00127 0.00000 -0.00323 -0.00326 2.58979 R2 2.72945 -0.00065 0.00000 -0.00143 -0.00142 2.72803 R3 2.77380 -0.00070 0.00000 -0.00207 -0.00207 2.77172 R4 2.56632 -0.00099 0.00000 -0.00059 -0.00061 2.56571 R5 2.03989 -0.00014 0.00000 -0.00022 -0.00022 2.03966 R6 2.58301 -0.00118 -0.00000 -0.00059 -0.00057 2.58244 R7 2.56652 -0.00096 0.00000 -0.00166 -0.00163 2.56488 R8 2.03947 -0.00015 0.00000 -0.00047 -0.00047 2.03900 R9 2.04250 0.00003 -0.00000 0.00027 0.00027 2.04276 R10 2.66284 -0.00039 0.00000 -0.00101 -0.00101 2.66183 R11 2.66090 -0.00048 0.00000 -0.00106 -0.00106 2.65984 R12 2.62354 0.00017 -0.00000 0.00104 0.00104 2.62459 R13 2.05171 0.00003 -0.00000 0.00033 0.00033 2.05205 R14 2.63660 -0.00039 0.00000 -0.00094 -0.00095 2.63566 R15 2.04686 -0.00006 -0.00000 0.00002 0.00002 2.04687 R16 2.63457 -0.00020 0.00000 -0.00011 -0.00011 2.63446 R17 2.77051 -0.00018 -0.00000 0.00146 0.00146 2.77197 R18 2.62549 0.00015 -0.00000 0.00081 0.00081 2.62630 R19 2.04691 -0.00013 0.00000 -0.00021 -0.00021 2.04671 R20 2.05108 0.00009 -0.00000 0.00045 0.00045 2.05153 R21 2.33302 -0.00291 0.00000 -0.00557 -0.00557 2.32746 R22 2.32701 0.00029 -0.00000 0.00168 0.00168 2.32869 A1 1.83445 -0.00008 -0.00000 0.00082 0.00076 1.83521 A2 2.21868 0.00016 -0.00000 0.00087 0.00089 2.21956 A3 2.23003 -0.00009 0.00000 -0.00175 -0.00173 2.22829 A4 1.93687 0.00025 -0.00000 0.00091 0.00082 1.93770 A5 2.32369 0.00019 -0.00000 0.00256 0.00259 2.32628 A6 2.02193 -0.00042 0.00000 -0.00317 -0.00314 2.01879 A7 1.86587 -0.00019 0.00000 -0.00170 -0.00176 1.86411 A8 1.92773 0.00027 -0.00000 0.00134 0.00133 1.92906 A9 2.02439 -0.00075 0.00000 -0.00623 -0.00625 2.01815 A10 2.33105 0.00048 -0.00000 0.00485 0.00483 2.33588 A11 1.85977 -0.00024 0.00000 -0.00110 -0.00118 1.85858 A12 2.22395 -0.00049 0.00000 -0.00582 -0.00590 2.21806 A13 2.19935 0.00072 -0.00000 0.00659 0.00651 2.20586 A14 2.11424 -0.00023 0.00000 -0.00241 -0.00244 2.11181 A15 2.10618 -0.00015 -0.00000 0.00034 0.00031 2.10649 A16 2.06275 0.00038 -0.00000 0.00212 0.00210 2.06486 A17 2.11585 -0.00015 0.00000 -0.00070 -0.00070 2.11515 A18 2.08971 -0.00025 0.00000 -0.00229 -0.00230 2.08741 A19 2.07746 0.00040 -0.00000 0.00291 0.00290 2.08036 A20 2.07560 -0.00016 0.00000 -0.00107 -0.00107 2.07453 A21 2.12147 0.00018 -0.00000 0.00114 0.00114 2.12261 A22 2.08604 -0.00002 0.00000 -0.00009 -0.00009 2.08594 A23 2.12063 0.00023 -0.00000 0.00149 0.00149 2.12212 A24 2.08124 -0.00031 0.00000 -0.00139 -0.00139 2.07986 A25 2.08130 0.00008 -0.00000 -0.00010 -0.00010 2.08121 A26 2.07500 -0.00008 0.00000 -0.00038 -0.00038 2.07461 A27 2.08587 0.00001 -0.00000 0.00048 0.00048 2.08635 A28 2.12230 0.00007 -0.00000 -0.00012 -0.00012 2.12218 A29 2.11649 -0.00023 0.00000 -0.00145 -0.00145 2.11504 A30 2.08827 -0.00008 0.00000 -0.00046 -0.00046 2.08781 A31 2.07831 0.00031 -0.00000 0.00183 0.00182 2.08013 A32 2.05455 -0.00012 -0.00000 0.00142 0.00133 2.05588 A33 2.05846 -0.00098 0.00000 -0.00544 -0.00552 2.05294 A34 2.16987 0.00116 -0.00000 0.00458 0.00449 2.17436 D1 -0.01043 0.00066 0.00001 0.02415 0.02415 0.01372 D2 -3.10931 0.00026 0.00000 0.01498 0.01499 -3.09432 D3 3.12378 0.00047 0.00000 0.01618 0.01615 3.13993 D4 0.02489 0.00007 -0.00000 0.00701 0.00699 0.03189 D5 0.00469 -0.00053 -0.00001 -0.01785 -0.01784 -0.01315 D6 -3.12112 -0.00006 -0.00001 0.00453 0.00444 -3.11668 D7 -3.12945 -0.00033 -0.00000 -0.00983 -0.00981 -3.13926 D8 0.02792 0.00014 -0.00000 0.01256 0.01248 0.04040 D9 0.44047 -0.00010 0.00001 -0.07326 -0.07323 0.36724 D10 -2.70517 0.00005 0.00001 -0.06110 -0.06109 -2.76626 D11 -2.71015 -0.00034 0.00001 -0.08297 -0.08297 -2.79312 D12 0.42740 -0.00020 0.00000 -0.07082 -0.07083 0.35657 D13 0.01213 -0.00054 -0.00001 -0.02116 -0.02114 -0.00901 D14 3.11910 -0.00021 -0.00000 -0.01359 -0.01360 3.10549 D15 -0.00889 0.00018 0.00000 0.00898 0.00895 0.00006 D16 3.12859 0.00008 0.00000 0.00014 0.00013 3.12872 D17 0.00254 0.00022 0.00000 0.00570 0.00570 0.00824 D18 3.12864 -0.00026 0.00000 -0.01642 -0.01653 3.11211 D19 -3.13396 0.00035 0.00000 0.01671 0.01676 -3.11720 D20 -0.00785 -0.00013 -0.00000 -0.00541 -0.00547 -0.01332 D21 -3.13393 0.00012 -0.00000 0.01067 0.01066 -3.12327 D22 0.02800 0.00016 -0.00000 0.01520 0.01518 0.04318 D23 0.01161 -0.00001 -0.00000 -0.00119 -0.00119 0.01042 D24 -3.10965 0.00002 -0.00000 0.00334 0.00333 -3.10632 D25 3.13985 -0.00010 0.00000 -0.00780 -0.00781 3.13204 D26 0.01472 -0.00003 -0.00000 -0.00196 -0.00198 0.01274 D27 -0.00567 0.00004 -0.00000 0.00399 0.00400 -0.00167 D28 -3.13080 0.00010 -0.00000 0.00983 0.00983 -3.12097 D29 -0.00968 -0.00004 0.00000 -0.00192 -0.00192 -0.01160 D30 -3.13780 -0.00000 -0.00000 0.00059 0.00059 -3.13721 D31 3.11172 -0.00008 0.00000 -0.00647 -0.00648 3.10524 D32 -0.01640 -0.00004 0.00000 -0.00396 -0.00397 -0.02037 D33 0.00167 0.00007 -0.00000 0.00240 0.00240 0.00407 D34 -3.13560 0.00003 -0.00000 0.00040 0.00040 -3.13520 D35 3.13007 0.00004 0.00000 -0.00005 -0.00005 3.13002 D36 -0.00720 -0.00001 0.00000 -0.00205 -0.00205 -0.00925 D37 0.00410 -0.00005 -0.00000 0.00032 0.00033 0.00442 D38 3.13863 -0.00005 0.00000 -0.00315 -0.00315 3.13548 D39 3.14136 -0.00001 -0.00000 0.00232 0.00232 -3.13950 D40 -0.00729 -0.00000 0.00000 -0.00115 -0.00115 -0.00845 D41 3.12635 0.00148 0.00000 0.00905 0.00905 3.13540 D42 0.01009 -0.00145 -0.00000 -0.01433 -0.01433 -0.00424 D43 -0.01102 0.00143 0.00000 0.00709 0.00710 -0.00392 D44 -3.12728 -0.00150 -0.00000 -0.01629 -0.01629 3.13962 D45 -0.00199 -0.00001 0.00000 -0.00358 -0.00358 -0.00557 D46 3.12324 -0.00008 0.00000 -0.00941 -0.00941 3.11383 D47 -3.13637 -0.00001 -0.00000 -0.00004 -0.00003 -3.13640 D48 -0.01114 -0.00008 0.00000 -0.00586 -0.00586 -0.01700 Item Value Threshold Converged? Maximum Force 0.002908 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.192301 0.001800 NO RMS Displacement 0.039479 0.001200 NO Predicted change in Energy=-1.304085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106682 0.005428 0.012699 2 6 0 0.031477 -0.015780 1.376009 3 8 0 1.341464 -0.016987 1.732831 4 6 0 2.066496 -0.007880 0.574491 5 6 0 1.241549 -0.000896 -0.503292 6 1 0 1.542510 0.032569 -1.540996 7 1 0 3.138658 0.004889 0.695031 8 1 0 -0.675080 -0.057503 2.190882 9 6 0 -1.358791 0.011366 -0.751169 10 6 0 -2.567139 0.429323 -0.160149 11 6 0 -3.758910 0.416131 -0.873221 12 6 0 -3.743794 -0.007681 -2.201915 13 6 0 -2.566077 -0.420124 -2.823502 14 6 0 -1.383419 -0.410939 -2.093623 15 1 0 -0.468042 -0.755703 -2.564581 16 1 0 -2.593489 -0.748217 -3.855318 17 7 0 -4.997276 -0.016593 -2.963745 18 8 0 -4.953695 -0.389200 -4.136858 19 8 0 -6.020624 0.351823 -2.384459 20 1 0 -4.691270 0.739762 -0.426903 21 1 0 -2.566574 0.790457 0.863936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370457 0.000000 3 O 2.248663 1.357715 0.000000 4 C 2.244658 2.187189 1.366567 0.000000 5 C 1.443611 2.235233 2.238413 1.357278 0.000000 6 H 2.265952 3.285495 3.280369 2.179790 1.080984 7 H 3.316295 3.180996 2.075431 1.078993 2.243889 8 H 2.252003 1.079344 2.068309 3.182989 3.306849 9 C 1.466734 2.541352 3.669120 3.672919 2.612157 10 C 2.502681 3.051344 4.365746 4.711837 3.848238 11 C 3.780516 4.428613 5.743946 6.017558 5.031436 12 C 4.258318 5.201373 6.429787 6.439557 5.266784 13 C 3.778063 4.954460 6.015943 5.759951 4.478520 14 C 2.498001 3.767814 4.714015 4.379863 3.096408 15 H 2.711507 4.040452 4.720992 4.103279 2.782328 16 H 4.659801 5.898617 6.873570 6.471998 5.148017 17 N 5.725174 6.642426 7.889072 7.900384 6.706490 18 O 6.392816 7.441981 8.615151 8.463173 7.192679 19 O 6.390702 7.134716 8.443248 8.618949 7.510150 20 H 4.663791 5.111328 6.452209 6.872347 5.979360 21 H 2.718813 2.768051 4.084079 4.710250 4.122785 6 7 8 9 10 6 H 0.000000 7 H 2.747412 0.000000 8 H 4.341974 4.097080 0.000000 9 C 3.006963 4.724255 3.021236 0.000000 10 C 4.353546 5.785118 3.056833 1.408580 0.000000 11 C 5.357060 7.085547 4.372992 2.437068 1.388872 12 C 5.327612 7.467302 5.358745 2.791642 2.396727 13 C 4.327845 6.716005 5.371351 2.436860 2.795534 14 C 3.010507 5.329042 4.357022 1.407526 2.417758 15 H 2.389858 4.920555 4.810901 2.161085 3.404671 16 H 4.803353 7.357333 6.380745 3.425957 3.878346 17 N 6.692939 8.920792 6.727052 4.258503 3.736919 18 O 7.008357 9.433379 7.645709 4.954460 4.709548 19 O 7.616715 9.669337 7.048130 4.951387 4.108543 20 H 6.371918 7.943963 4.859857 3.426532 2.163207 21 H 4.821065 5.761538 2.461213 2.162010 1.085895 11 12 13 14 15 11 C 0.000000 12 C 1.394730 0.000000 13 C 2.434290 1.394094 0.000000 14 C 2.795779 2.397022 1.389780 0.000000 15 H 3.881198 3.379588 2.140422 1.085623 0.000000 16 H 3.406877 2.146005 1.083070 2.163700 2.486681 17 N 2.468014 1.466861 2.468447 3.737992 4.606471 18 O 3.567547 2.313746 2.725175 4.113655 4.767333 19 O 2.720906 2.312254 3.566869 4.708510 5.664823 20 H 1.083159 2.146404 3.406680 3.878653 4.964044 21 H 2.139977 3.379692 3.881071 3.404462 4.306875 16 17 18 19 20 16 H 0.000000 17 N 2.666152 0.000000 18 O 2.403900 1.231636 0.000000 19 O 3.888286 1.232292 2.181365 0.000000 20 H 4.285883 2.664823 3.886796 2.397854 0.000000 21 H 4.963829 4.605517 5.665499 4.761821 2.486598 21 21 H 0.000000 Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.157173 0.002930 0.010105 2 6 0 2.984761 -1.051533 -0.275123 3 8 0 4.289020 -0.684922 -0.186284 4 6 0 4.305144 0.638824 0.152749 5 6 0 3.039757 1.113163 0.279254 6 1 0 2.756607 2.116806 0.563951 7 1 0 5.283359 1.077631 0.274274 8 1 0 2.805598 -2.073526 -0.572468 9 6 0 0.690457 0.001626 0.017269 10 6 0 -0.033262 -1.199555 0.149529 11 6 0 -1.422034 -1.207829 0.135169 12 6 0 -2.101135 0.002947 0.000574 13 6 0 -1.419476 1.212641 -0.123843 14 6 0 -0.029739 1.203355 -0.117988 15 1 0 0.506390 2.139351 -0.240684 16 1 0 -1.980268 2.132857 -0.232266 17 7 0 -3.567975 0.002850 -0.007265 18 8 0 -4.141740 1.086748 -0.120786 19 8 0 -4.139886 -1.083160 0.102480 20 1 0 -1.985510 -2.126888 0.240331 21 1 0 0.500613 -2.134917 0.288255 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7885012 0.3006456 0.2728223 Standard basis: 6-31G(d) (6D, 7F) There are 224 symmetry adapted cartesian basis functions of A symmetry. There are 224 symmetry adapted basis functions of A symmetry. 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.3765679491 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 224 RedAO= T EigKep= 4.01D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608481/Gau-15054.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001003 -0.000030 -0.000039 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.581980621 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0092 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 -0.000619495 -0.000828383 -0.000626554 2 6 0.000558294 0.001082088 0.000734430 3 8 -0.000317099 -0.001151049 -0.001012899 4 6 -0.000119718 0.000540629 0.000251614 5 6 0.000486685 0.000780663 0.000426621 6 1 0.000163507 -0.000090363 0.000251697 7 1 0.000070803 -0.000142462 -0.000038812 8 1 0.000139087 0.000123329 0.000008333 9 6 0.000242085 -0.000741543 0.000350512 10 6 -0.000529876 0.000395881 -0.000403227 11 6 0.000521190 0.000430627 0.000393983 12 6 0.000056887 -0.000254446 -0.000342867 13 6 0.000040908 -0.000150622 0.000274898 14 6 -0.000246854 -0.000117244 -0.000088404 15 1 -0.000235424 0.000190254 -0.000069401 16 1 -0.000052975 0.000096347 0.000002735 17 7 -0.000048123 0.000602420 0.000608616 18 8 -0.000054240 -0.000164171 -0.000094732 19 8 0.000057536 -0.000300259 -0.000450938 20 1 0.000094381 -0.000140273 -0.000047400 21 1 -0.000207559 -0.000161423 -0.000128205 ------------------------------------------------------------------- Cartesian Forces: Max 0.001151049 RMS 0.000419786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000648083 RMS 0.000242406 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 6 7 5 8 9 DE= -6.68D-05 DEPred=-1.30D-04 R= 5.12D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 6.0000D-01 4.8105D-01 Trust test= 5.12D-01 RLast= 1.60D-01 DXMaxT set to 4.81D-01 ITU= 1 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00236 0.01261 0.01299 0.01361 Eigenvalues --- 0.01517 0.01600 0.01693 0.01745 0.01762 Eigenvalues --- 0.01764 0.01765 0.01765 0.01766 0.01785 Eigenvalues --- 0.01882 0.04450 0.09994 0.11378 0.15144 Eigenvalues --- 0.15995 0.15999 0.16003 0.16008 0.16128 Eigenvalues --- 0.21892 0.22919 0.23038 0.23433 0.23884 Eigenvalues --- 0.24131 0.24974 0.25081 0.25379 0.26761 Eigenvalues --- 0.29293 0.31936 0.34804 0.34811 0.34813 Eigenvalues --- 0.34814 0.34820 0.34892 0.34937 0.37347 Eigenvalues --- 0.38045 0.38306 0.38865 0.40986 0.41650 Eigenvalues --- 0.41790 0.41793 0.41933 0.42485 0.54791 Eigenvalues --- 0.67085 0.89314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-6.78921322D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56442 0.43558 Iteration 1 RMS(Cart)= 0.01850325 RMS(Int)= 0.00014054 Iteration 2 RMS(Cart)= 0.00018307 RMS(Int)= 0.00001184 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58979 0.00047 0.00142 -0.00079 0.00064 2.59043 R2 2.72803 0.00057 0.00062 0.00062 0.00124 2.72927 R3 2.77172 0.00030 0.00090 -0.00041 0.00049 2.77222 R4 2.56571 -0.00046 0.00027 -0.00123 -0.00096 2.56475 R5 2.03966 -0.00009 0.00010 -0.00027 -0.00018 2.03949 R6 2.58244 -0.00065 0.00025 -0.00163 -0.00139 2.58105 R7 2.56488 -0.00038 0.00071 -0.00159 -0.00089 2.56399 R8 2.03900 0.00006 0.00020 -0.00009 0.00012 2.03912 R9 2.04276 -0.00020 -0.00012 -0.00030 -0.00042 2.04235 R10 2.66183 0.00034 0.00044 0.00014 0.00058 2.66241 R11 2.65984 0.00011 0.00046 -0.00032 0.00014 2.65998 R12 2.62459 -0.00048 -0.00045 -0.00028 -0.00073 2.62386 R13 2.05205 -0.00017 -0.00014 -0.00018 -0.00033 2.05172 R14 2.63566 0.00007 0.00041 -0.00029 0.00012 2.63578 R15 2.04687 -0.00014 -0.00001 -0.00032 -0.00032 2.04655 R16 2.63446 -0.00033 0.00005 -0.00058 -0.00053 2.63392 R17 2.77197 0.00000 -0.00063 0.00105 0.00042 2.77239 R18 2.62630 -0.00023 -0.00035 0.00003 -0.00032 2.62598 R19 2.04671 -0.00003 0.00009 -0.00019 -0.00010 2.04660 R20 2.05153 -0.00023 -0.00020 -0.00023 -0.00042 2.05111 R21 2.32746 0.00014 0.00243 -0.00261 -0.00018 2.32727 R22 2.32869 -0.00035 -0.00073 0.00069 -0.00004 2.32865 A1 1.83521 -0.00057 -0.00033 -0.00104 -0.00136 1.83385 A2 2.21956 0.00024 -0.00039 0.00121 0.00082 2.22038 A3 2.22829 0.00033 0.00075 -0.00015 0.00060 2.22890 A4 1.93770 -0.00004 -0.00036 0.00027 -0.00009 1.93761 A5 2.32628 0.00013 -0.00113 0.00199 0.00084 2.32712 A6 2.01879 -0.00010 0.00137 -0.00242 -0.00107 2.01772 A7 1.86411 0.00050 0.00077 0.00057 0.00134 1.86546 A8 1.92906 -0.00017 -0.00058 -0.00027 -0.00087 1.92820 A9 2.01815 0.00013 0.00272 -0.00271 0.00001 2.01816 A10 2.33588 0.00004 -0.00210 0.00303 0.00093 2.33681 A11 1.85858 0.00029 0.00051 0.00048 0.00101 1.85960 A12 2.21806 0.00009 0.00257 -0.00245 0.00015 2.21820 A13 2.20586 -0.00037 -0.00283 0.00179 -0.00101 2.20484 A14 2.11181 0.00031 0.00106 -0.00011 0.00095 2.11276 A15 2.10649 0.00011 -0.00014 0.00034 0.00021 2.10670 A16 2.06486 -0.00042 -0.00092 -0.00021 -0.00113 2.06373 A17 2.11515 0.00017 0.00030 0.00026 0.00057 2.11572 A18 2.08741 0.00011 0.00100 -0.00061 0.00039 2.08780 A19 2.08036 -0.00028 -0.00127 0.00034 -0.00092 2.07944 A20 2.07453 0.00009 0.00047 -0.00021 0.00025 2.07478 A21 2.12261 -0.00002 -0.00049 0.00056 0.00007 2.12267 A22 2.08594 -0.00007 0.00004 -0.00031 -0.00027 2.08567 A23 2.12212 -0.00013 -0.00065 0.00010 -0.00055 2.12157 A24 2.07986 0.00032 0.00061 0.00034 0.00094 2.08080 A25 2.08121 -0.00019 0.00004 -0.00043 -0.00039 2.08082 A26 2.07461 0.00012 0.00017 0.00020 0.00036 2.07498 A27 2.08635 -0.00013 -0.00021 -0.00028 -0.00049 2.08585 A28 2.12218 0.00001 0.00005 0.00011 0.00016 2.12234 A29 2.11504 0.00017 0.00063 -0.00012 0.00051 2.11555 A30 2.08781 0.00006 0.00020 0.00007 0.00027 2.08808 A31 2.08013 -0.00023 -0.00079 0.00005 -0.00074 2.07939 A32 2.05588 -0.00025 -0.00058 0.00004 -0.00051 2.05537 A33 2.05294 0.00058 0.00241 -0.00095 0.00149 2.05443 A34 2.17436 -0.00033 -0.00196 0.00093 -0.00099 2.17338 D1 0.01372 -0.00057 -0.01052 -0.00259 -0.01309 0.00063 D2 -3.09432 -0.00010 -0.00653 0.00417 -0.00236 -3.09668 D3 3.13993 -0.00039 -0.00704 -0.00101 -0.00803 3.13190 D4 0.03189 0.00007 -0.00305 0.00574 0.00271 0.03459 D5 -0.01315 0.00036 0.00777 -0.00141 0.00636 -0.00679 D6 -3.11668 0.00012 -0.00193 0.00387 0.00196 -3.11472 D7 -3.13926 0.00018 0.00427 -0.00301 0.00126 -3.13800 D8 0.04040 -0.00006 -0.00543 0.00227 -0.00313 0.03726 D9 0.36724 0.00012 0.03190 0.00151 0.03341 0.40064 D10 -2.76626 -0.00006 0.02661 -0.00108 0.02553 -2.74074 D11 -2.79312 0.00033 0.03614 0.00343 0.03957 -2.75355 D12 0.35657 0.00015 0.03085 0.00083 0.03169 0.38826 D13 -0.00901 0.00055 0.00921 0.00555 0.01475 0.00574 D14 3.10549 0.00018 0.00592 0.00018 0.00613 3.11162 D15 0.00006 -0.00031 -0.00390 -0.00649 -0.01038 -0.01032 D16 3.12872 -0.00011 -0.00006 -0.00296 -0.00302 3.12570 D17 0.00824 -0.00004 -0.00248 0.00490 0.00241 0.01065 D18 3.11211 0.00022 0.00720 -0.00045 0.00679 3.11890 D19 -3.11720 -0.00028 -0.00730 0.00055 -0.00677 -3.12397 D20 -0.01332 -0.00002 0.00238 -0.00480 -0.00239 -0.01572 D21 -3.12327 -0.00016 -0.00464 -0.00198 -0.00662 -3.12989 D22 0.04318 -0.00019 -0.00661 -0.00155 -0.00816 0.03502 D23 0.01042 0.00001 0.00052 0.00056 0.00108 0.01150 D24 -3.10632 -0.00002 -0.00145 0.00099 -0.00046 -3.10678 D25 3.13204 0.00010 0.00340 0.00084 0.00425 3.13629 D26 0.01274 0.00004 0.00086 0.00098 0.00185 0.01459 D27 -0.00167 -0.00007 -0.00174 -0.00169 -0.00343 -0.00509 D28 -3.12097 -0.00014 -0.00428 -0.00155 -0.00583 -3.12680 D29 -0.01160 0.00004 0.00084 0.00087 0.00170 -0.00990 D30 -3.13721 -0.00005 -0.00026 -0.00211 -0.00237 -3.13958 D31 3.10524 0.00008 0.00282 0.00043 0.00325 3.10849 D32 -0.02037 -0.00002 0.00173 -0.00255 -0.00082 -0.02119 D33 0.00407 -0.00005 -0.00104 -0.00124 -0.00228 0.00178 D34 -3.13520 -0.00003 -0.00017 -0.00130 -0.00148 -3.13668 D35 3.13002 0.00005 0.00002 0.00168 0.00170 3.13172 D36 -0.00925 0.00006 0.00089 0.00162 0.00251 -0.00674 D37 0.00442 -0.00001 -0.00014 0.00015 0.00001 0.00443 D38 3.13548 0.00009 0.00137 0.00245 0.00382 3.13929 D39 -3.13950 -0.00002 -0.00101 0.00021 -0.00080 -3.14030 D40 -0.00845 0.00007 0.00050 0.00251 0.00301 -0.00543 D41 3.13540 0.00013 -0.00394 0.00371 -0.00023 3.13517 D42 -0.00424 -0.00015 0.00624 -0.00959 -0.00335 -0.00759 D43 -0.00392 0.00015 -0.00309 0.00365 0.00056 -0.00336 D44 3.13962 -0.00014 0.00709 -0.00965 -0.00256 3.13706 D45 -0.00557 0.00007 0.00156 0.00134 0.00290 -0.00267 D46 3.11383 0.00014 0.00410 0.00120 0.00530 3.11913 D47 -3.13640 -0.00003 0.00002 -0.00100 -0.00099 -3.13739 D48 -0.01700 0.00004 0.00255 -0.00114 0.00141 -0.01559 Item Value Threshold Converged? Maximum Force 0.000648 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.087541 0.001800 NO RMS Displacement 0.018506 0.001200 NO Predicted change in Energy=-3.412813D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107094 0.000832 0.014044 2 6 0 0.033846 -0.038575 1.377004 3 8 0 1.344074 -0.040989 1.730997 4 6 0 2.067752 0.005165 0.573560 5 6 0 1.241463 0.023494 -0.502468 6 1 0 1.541520 0.078893 -1.539264 7 1 0 3.139904 0.024605 0.693856 8 1 0 -0.669858 -0.101770 2.192839 9 6 0 -1.360204 0.004351 -0.748696 10 6 0 -2.566003 0.438457 -0.163409 11 6 0 -3.756613 0.430297 -0.877742 12 6 0 -3.744479 -0.006799 -2.202223 13 6 0 -2.569771 -0.434659 -2.818431 14 6 0 -1.387598 -0.427701 -2.088067 15 1 0 -0.474392 -0.779881 -2.557236 16 1 0 -2.598787 -0.769371 -3.848019 17 7 0 -4.997067 -0.012668 -2.965979 18 8 0 -4.954313 -0.397277 -4.135141 19 8 0 -6.019677 0.366577 -2.392456 20 1 0 -4.686774 0.764250 -0.434869 21 1 0 -2.564637 0.807011 0.857845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370794 0.000000 3 O 2.248459 1.357209 0.000000 4 C 2.245670 2.187283 1.365833 0.000000 5 C 1.444266 2.234861 2.236750 1.356807 0.000000 6 H 2.266448 3.285042 3.278409 2.178620 1.080764 7 H 3.317485 3.180924 2.074842 1.079055 2.243941 8 H 2.252639 1.079250 2.067103 3.182453 3.306587 9 C 1.466993 2.542404 3.669340 3.674131 2.613363 10 C 2.503844 3.059353 4.371195 4.711958 3.844990 11 C 3.781363 4.435233 5.748446 6.017494 5.028626 12 C 4.259397 5.204576 6.431544 6.441051 5.267798 13 C 3.778538 4.953522 6.014189 5.762436 4.483202 14 C 2.498439 3.765453 4.711351 4.383044 3.103169 15 H 2.712177 4.035602 4.716113 4.108610 2.794932 16 H 4.660180 5.896243 6.870380 6.475095 5.154500 17 N 5.726478 6.646221 7.891290 7.901919 6.707418 18 O 6.392946 7.442724 8.614418 8.464232 7.194512 19 O 6.394033 7.142697 8.449486 8.621739 7.510920 20 H 4.664526 5.119733 6.458368 6.871445 5.974720 21 H 2.720559 2.781484 4.093839 4.709862 4.117128 6 7 8 9 10 6 H 0.000000 7 H 2.746745 0.000000 8 H 4.341823 4.095999 0.000000 9 C 3.008414 4.725710 3.023321 0.000000 10 C 4.346724 5.784768 3.072314 1.408886 0.000000 11 C 5.350823 7.084945 4.386299 2.437388 1.388485 12 C 5.328099 7.468801 5.364596 2.792424 2.396627 13 C 4.336210 6.719187 5.369667 2.437127 2.794904 14 C 3.022838 5.333099 4.352877 1.407598 2.417266 15 H 2.416125 4.927467 4.802214 2.161134 3.404349 16 H 4.815811 7.361494 6.376396 3.426155 3.877664 17 N 6.693057 8.922224 6.733950 4.259508 3.737377 18 O 7.011502 9.434699 7.647693 4.954486 4.709260 19 O 7.614617 9.671618 7.061505 4.954175 4.111166 20 H 6.362472 7.942165 4.877546 3.426661 2.162754 21 H 4.810074 5.760281 2.489634 2.162382 1.085723 11 12 13 14 15 11 C 0.000000 12 C 1.394794 0.000000 13 C 2.433725 1.393813 0.000000 14 C 2.795224 2.396890 1.389610 0.000000 15 H 3.880490 3.378929 2.139630 1.085401 0.000000 16 H 3.406216 2.145407 1.083017 2.163596 2.485817 17 N 2.468943 1.467084 2.468119 3.737814 4.605462 18 O 3.567914 2.313513 2.724181 4.112530 4.765067 19 O 2.723946 2.313466 3.567252 4.709532 5.664955 20 H 1.082987 2.146154 3.405944 3.877935 4.963159 21 H 2.138921 3.379102 3.880307 3.404164 4.306986 16 17 18 19 20 16 H 0.000000 17 N 2.665022 0.000000 18 O 2.401957 1.231540 0.000000 19 O 3.887356 1.232269 2.180693 0.000000 20 H 4.285006 2.665784 3.887510 2.401442 0.000000 21 H 4.962994 4.605456 5.664872 4.764005 2.485238 21 21 H 0.000000 Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.157650 0.001887 0.008380 2 6 0 2.987587 -1.045955 -0.295443 3 8 0 4.290534 -0.676894 -0.205228 4 6 0 4.305792 0.635708 0.172055 5 6 0 3.040105 1.105022 0.308830 6 1 0 2.756493 2.101567 0.616258 7 1 0 5.283803 1.072744 0.301875 8 1 0 2.811533 -2.061455 -0.615670 9 6 0 0.690662 -0.000136 0.011495 10 6 0 -0.034104 -1.199408 0.157854 11 6 0 -1.422529 -1.207110 0.147502 12 6 0 -2.101740 0.002245 0.000589 13 6 0 -1.419619 1.209900 -0.137224 14 6 0 -0.030050 1.200360 -0.132442 15 1 0 0.505361 2.135777 -0.260606 16 1 0 -1.980431 2.129346 -0.251392 17 7 0 -3.568812 0.003614 -0.005123 18 8 0 -4.141016 1.087030 -0.129552 19 8 0 -4.143300 -1.080051 0.113710 20 1 0 -1.986106 -2.124874 0.261307 21 1 0 0.498763 -2.134159 0.303071 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7899929 0.3002882 0.2728185 Standard basis: 6-31G(d) (6D, 7F) There are 224 symmetry adapted cartesian basis functions of A symmetry. There are 224 symmetry adapted basis functions of A symmetry. 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2766137504 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 224 RedAO= T EigKep= 4.01D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608481/Gau-15054.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000450 0.000016 0.000012 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -665.582010544 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0092 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 -0.000077423 -0.000009063 -0.000212727 2 6 0.000212354 -0.000344695 0.000293485 3 8 -0.000120506 0.000531205 -0.000141197 4 6 0.000023231 -0.000380842 0.000347497 5 6 -0.000074274 0.000208784 -0.000203445 6 1 0.000043382 0.000032517 -0.000012664 7 1 0.000025865 -0.000066207 -0.000114890 8 1 -0.000082831 -0.000018608 -0.000039361 9 6 0.000049360 0.000122009 0.000025518 10 6 -0.000085225 0.000041057 -0.000032065 11 6 0.000063827 -0.000073179 0.000073834 12 6 -0.000076954 -0.000013674 -0.000161753 13 6 0.000015636 0.000056665 0.000012808 14 6 -0.000028015 -0.000073603 0.000027253 15 1 -0.000001151 -0.000005341 0.000002375 16 1 -0.000011671 -0.000013985 -0.000002599 17 7 -0.000285086 0.000172103 0.000618640 18 8 0.000087211 -0.000095791 -0.000322604 19 8 0.000336782 -0.000076085 -0.000157184 20 1 -0.000005879 0.000029088 -0.000003162 21 1 -0.000008634 -0.000022357 0.000002241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618640 RMS 0.000171401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376116 RMS 0.000078681 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 6 7 5 8 9 10 DE= -2.99D-05 DEPred=-3.41D-05 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 7.38D-02 DXNew= 8.0902D-01 2.2132D-01 Trust test= 8.77D-01 RLast= 7.38D-02 DXMaxT set to 4.81D-01 ITU= 1 1 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00219 0.00230 0.01245 0.01301 0.01355 Eigenvalues --- 0.01564 0.01629 0.01710 0.01747 0.01762 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01785 Eigenvalues --- 0.02134 0.04863 0.10952 0.11175 0.15006 Eigenvalues --- 0.15993 0.15999 0.16000 0.16007 0.16136 Eigenvalues --- 0.21876 0.22917 0.23010 0.23365 0.23899 Eigenvalues --- 0.24162 0.24965 0.25067 0.25353 0.26938 Eigenvalues --- 0.29393 0.32036 0.34806 0.34810 0.34812 Eigenvalues --- 0.34815 0.34822 0.34883 0.34937 0.37220 Eigenvalues --- 0.37403 0.38303 0.38882 0.41178 0.41656 Eigenvalues --- 0.41772 0.41790 0.41873 0.42712 0.55761 Eigenvalues --- 0.68614 0.87601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-8.33961233D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.54528 0.19808 0.25664 Iteration 1 RMS(Cart)= 0.00254957 RMS(Int)= 0.00000741 Iteration 2 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000642 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59043 0.00018 0.00055 -0.00015 0.00040 2.59083 R2 2.72927 0.00001 -0.00020 0.00028 0.00008 2.72934 R3 2.77222 -0.00009 0.00031 -0.00036 -0.00006 2.77216 R4 2.56475 -0.00012 0.00059 -0.00081 -0.00021 2.56454 R5 2.03949 0.00003 0.00014 -0.00009 0.00005 2.03954 R6 2.58105 -0.00005 0.00078 -0.00091 -0.00014 2.58091 R7 2.56399 0.00016 0.00082 -0.00054 0.00028 2.56428 R8 2.03912 0.00001 0.00007 -0.00002 0.00005 2.03916 R9 2.04235 0.00003 0.00012 -0.00009 0.00003 2.04238 R10 2.66241 0.00002 -0.00000 0.00009 0.00008 2.66249 R11 2.65998 -0.00002 0.00021 -0.00018 0.00003 2.66000 R12 2.62386 -0.00009 0.00006 -0.00023 -0.00016 2.62369 R13 2.05172 -0.00001 0.00006 -0.00009 -0.00003 2.05169 R14 2.63578 0.00002 0.00019 -0.00011 0.00008 2.63586 R15 2.04655 0.00001 0.00014 -0.00013 0.00001 2.04656 R16 2.63392 -0.00004 0.00027 -0.00033 -0.00006 2.63387 R17 2.77239 -0.00019 -0.00057 0.00011 -0.00045 2.77193 R18 2.62598 -0.00004 -0.00006 0.00000 -0.00006 2.62592 R19 2.04660 0.00001 0.00010 -0.00008 0.00001 2.04662 R20 2.05111 -0.00000 0.00008 -0.00011 -0.00003 2.05108 R21 2.32727 0.00034 0.00151 -0.00108 0.00044 2.32771 R22 2.32865 -0.00038 -0.00041 0.00003 -0.00038 2.32827 A1 1.83385 0.00000 0.00042 -0.00046 -0.00003 1.83382 A2 2.22038 -0.00004 -0.00060 0.00038 -0.00022 2.22016 A3 2.22890 0.00004 0.00017 0.00009 0.00026 2.22915 A4 1.93761 -0.00001 -0.00017 0.00009 -0.00007 1.93754 A5 2.32712 -0.00008 -0.00105 0.00053 -0.00052 2.32660 A6 2.01772 0.00010 0.00129 -0.00063 0.00067 2.01838 A7 1.86546 0.00005 -0.00016 0.00036 0.00021 1.86566 A8 1.92820 0.00003 0.00005 -0.00005 0.00000 1.92820 A9 2.01816 0.00010 0.00160 -0.00082 0.00078 2.01894 A10 2.33681 -0.00013 -0.00166 0.00085 -0.00081 2.33600 A11 1.85960 -0.00007 -0.00016 0.00010 -0.00005 1.85955 A12 2.21820 0.00008 0.00145 -0.00094 0.00052 2.21872 A13 2.20484 -0.00000 -0.00121 0.00084 -0.00035 2.20449 A14 2.11276 0.00003 0.00019 -0.00006 0.00014 2.11289 A15 2.10670 -0.00005 -0.00018 0.00006 -0.00011 2.10659 A16 2.06373 0.00002 -0.00003 0.00000 -0.00002 2.06370 A17 2.11572 -0.00002 -0.00008 0.00005 -0.00003 2.11569 A18 2.08780 0.00001 0.00041 -0.00029 0.00012 2.08792 A19 2.07944 0.00001 -0.00033 0.00025 -0.00008 2.07936 A20 2.07478 0.00000 0.00016 -0.00011 0.00005 2.07483 A21 2.12267 -0.00000 -0.00032 0.00027 -0.00005 2.12263 A22 2.08567 -0.00000 0.00015 -0.00016 -0.00001 2.08566 A23 2.12157 0.00002 -0.00013 0.00012 -0.00001 2.12155 A24 2.08080 -0.00003 -0.00007 0.00006 -0.00001 2.08079 A25 2.08082 0.00000 0.00020 -0.00018 0.00002 2.08084 A26 2.07498 -0.00002 -0.00007 0.00005 -0.00001 2.07496 A27 2.08585 -0.00000 0.00010 -0.00015 -0.00005 2.08580 A28 2.12234 0.00002 -0.00004 0.00010 0.00006 2.12240 A29 2.11555 -0.00001 0.00014 -0.00011 0.00003 2.11558 A30 2.08808 0.00000 -0.00000 0.00004 0.00004 2.08812 A31 2.07939 0.00000 -0.00013 0.00007 -0.00006 2.07933 A32 2.05537 -0.00009 -0.00011 -0.00023 -0.00031 2.05506 A33 2.05443 0.00000 0.00074 -0.00051 0.00025 2.05469 A34 2.17338 0.00008 -0.00070 0.00074 0.00006 2.17343 D1 0.00063 0.00009 -0.00024 0.00119 0.00095 0.00158 D2 -3.09668 -0.00003 -0.00277 0.00131 -0.00147 -3.09815 D3 3.13190 0.00009 -0.00049 0.00239 0.00190 3.13380 D4 0.03459 -0.00003 -0.00302 0.00251 -0.00052 0.03407 D5 -0.00679 0.00005 0.00169 0.00193 0.00362 -0.00318 D6 -3.11472 -0.00001 -0.00203 0.00197 -0.00005 -3.11477 D7 -3.13800 0.00005 0.00195 0.00072 0.00266 -3.13534 D8 0.03726 -0.00001 -0.00178 0.00076 -0.00101 0.03626 D9 0.40064 -0.00000 0.00360 0.00028 0.00388 0.40453 D10 -2.74074 0.00003 0.00407 0.00043 0.00450 -2.73623 D11 -2.75355 -0.00000 0.00330 0.00175 0.00505 -2.74850 D12 0.38826 0.00003 0.00377 0.00189 0.00566 0.39392 D13 0.00574 -0.00019 -0.00128 -0.00383 -0.00512 0.00062 D14 3.11162 -0.00010 0.00070 -0.00390 -0.00320 3.10842 D15 -0.01032 0.00022 0.00242 0.00512 0.00755 -0.00277 D16 3.12570 0.00011 0.00134 0.00277 0.00411 3.12981 D17 0.01065 -0.00016 -0.00256 -0.00438 -0.00694 0.00371 D18 3.11890 -0.00010 0.00115 -0.00446 -0.00329 3.11562 D19 -3.12397 -0.00004 -0.00122 -0.00142 -0.00265 -3.12662 D20 -0.01572 0.00002 0.00249 -0.00150 0.00100 -0.01472 D21 -3.12989 0.00002 0.00027 -0.00000 0.00027 -3.12961 D22 0.03502 0.00001 -0.00019 -0.00011 -0.00030 0.03472 D23 0.01150 -0.00001 -0.00019 -0.00014 -0.00033 0.01117 D24 -3.10678 -0.00002 -0.00065 -0.00025 -0.00090 -3.10768 D25 3.13629 -0.00000 0.00007 0.00006 0.00014 3.13643 D26 0.01459 -0.00001 -0.00033 -0.00012 -0.00045 0.01414 D27 -0.00509 0.00002 0.00053 0.00021 0.00074 -0.00436 D28 -3.12680 0.00001 0.00013 0.00002 0.00015 -3.12665 D29 -0.00990 -0.00001 -0.00028 0.00003 -0.00025 -0.01015 D30 -3.13958 0.00001 0.00093 -0.00067 0.00025 -3.13932 D31 3.10849 0.00000 0.00018 0.00014 0.00032 3.10881 D32 -0.02119 0.00002 0.00139 -0.00057 0.00082 -0.02037 D33 0.00178 0.00001 0.00042 0.00003 0.00045 0.00223 D34 -3.13668 0.00001 0.00057 -0.00016 0.00041 -3.13626 D35 3.13172 -0.00000 -0.00076 0.00072 -0.00004 3.13168 D36 -0.00674 -0.00001 -0.00062 0.00053 -0.00008 -0.00682 D37 0.00443 0.00000 -0.00009 0.00003 -0.00005 0.00438 D38 3.13929 -0.00001 -0.00093 0.00062 -0.00030 3.13899 D39 -3.14030 0.00000 -0.00023 0.00022 -0.00001 -3.14031 D40 -0.00543 -0.00001 -0.00107 0.00081 -0.00026 -0.00570 D41 3.13517 -0.00002 -0.00222 0.00384 0.00162 3.13679 D42 -0.00759 0.00004 0.00520 -0.00365 0.00155 -0.00604 D43 -0.00336 -0.00003 -0.00208 0.00366 0.00158 -0.00178 D44 3.13706 0.00004 0.00534 -0.00383 0.00151 3.13858 D45 -0.00267 -0.00002 -0.00040 -0.00015 -0.00055 -0.00322 D46 3.11913 -0.00001 0.00000 0.00003 0.00003 3.11916 D47 -3.13739 -0.00001 0.00046 -0.00075 -0.00030 -3.13768 D48 -0.01559 0.00000 0.00086 -0.00057 0.00029 -0.01530 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.015273 0.001800 NO RMS Displacement 0.002550 0.001200 NO Predicted change in Energy=-4.009683D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107045 0.001004 0.013822 2 6 0 0.033842 -0.041589 1.376907 3 8 0 1.343932 -0.040572 1.730983 4 6 0 2.067816 0.004405 0.573715 5 6 0 1.241571 0.028234 -0.502428 6 1 0 1.542196 0.086976 -1.538894 7 1 0 3.140095 0.022288 0.693339 8 1 0 -0.670311 -0.107434 2.192181 9 6 0 -1.360227 0.004584 -0.748742 10 6 0 -2.565835 0.439835 -0.163809 11 6 0 -3.756418 0.431358 -0.878015 12 6 0 -3.744552 -0.006922 -2.202151 13 6 0 -2.570144 -0.436142 -2.817916 14 6 0 -1.388022 -0.429308 -2.087525 15 1 0 -0.475073 -0.782518 -2.556383 16 1 0 -2.599454 -0.772000 -3.847131 17 7 0 -4.996931 -0.012612 -2.965789 18 8 0 -4.954358 -0.400064 -4.134261 19 8 0 -6.018985 0.369295 -2.393473 20 1 0 -4.686359 0.766399 -0.435482 21 1 0 -2.564449 0.809029 0.857199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371008 0.000000 3 O 2.248489 1.357096 0.000000 4 C 2.245777 2.187301 1.365760 0.000000 5 C 1.444306 2.235036 2.236814 1.356957 0.000000 6 H 2.266785 3.285355 3.278364 2.178579 1.080781 7 H 3.317546 3.181219 2.075296 1.079079 2.243722 8 H 2.252614 1.079276 2.067450 3.182653 3.306753 9 C 1.466964 2.542429 3.669271 3.674285 2.613538 10 C 2.503951 3.060047 4.371190 4.712140 3.844531 11 C 3.781336 4.435585 5.748318 6.017600 5.028266 12 C 4.259349 5.204528 6.431434 6.441210 5.267990 13 C 3.778452 4.953076 6.014063 5.762631 4.484005 14 C 2.498345 3.764879 4.711230 4.383277 3.104293 15 H 2.712067 4.034693 4.716012 4.108898 2.796947 16 H 4.660107 5.895618 6.870271 6.475345 5.155665 17 N 5.726190 6.645940 7.890944 7.901837 6.707363 18 O 6.392487 7.442017 8.613871 8.464016 7.194663 19 O 6.393883 7.142920 8.449360 8.621700 7.510529 20 H 4.664528 5.120341 6.458265 6.871535 5.974087 21 H 2.720850 2.782941 4.093991 4.710166 4.116311 6 7 8 9 10 6 H 0.000000 7 H 2.745966 0.000000 8 H 4.342108 4.096650 0.000000 9 C 3.009184 4.725760 3.022840 0.000000 10 C 4.346411 5.785039 3.072979 1.408929 0.000000 11 C 5.350764 7.085081 4.386394 2.437330 1.388399 12 C 5.329018 7.468807 5.363880 2.792407 2.396624 13 C 4.338306 6.719070 5.368285 2.437133 2.794932 14 C 3.025513 5.333009 4.351389 1.407612 2.417299 15 H 2.420884 4.927255 4.800283 2.161155 3.404386 16 H 4.818617 7.361330 6.374678 3.426190 3.877697 17 N 6.693739 8.921974 6.733000 4.259250 3.737115 18 O 7.012728 9.434207 7.646081 4.954115 4.709031 19 O 7.614557 9.671482 7.061431 4.954007 4.111037 20 H 6.361921 7.942375 4.878200 3.426609 2.162654 21 H 4.809070 5.760871 2.491955 2.162482 1.085708 11 12 13 14 15 11 C 0.000000 12 C 1.394835 0.000000 13 C 2.433725 1.393784 0.000000 14 C 2.795167 2.396828 1.389579 0.000000 15 H 3.880417 3.378835 2.139556 1.085386 0.000000 16 H 3.406212 2.145356 1.083024 2.163612 2.485786 17 N 2.468761 1.466843 2.467902 3.737540 4.605168 18 O 3.567837 2.313275 2.723700 4.112023 4.764448 19 O 2.723908 2.313264 3.566986 4.709266 5.664643 20 H 1.082995 2.146193 3.405946 3.877884 4.963093 21 H 2.138783 3.379059 3.880329 3.404241 4.307094 16 17 18 19 20 16 H 0.000000 17 N 2.664832 0.000000 18 O 2.401323 1.231771 0.000000 19 O 3.887013 1.232068 2.180754 0.000000 20 H 4.284996 2.665665 3.887600 2.401524 0.000000 21 H 4.963023 4.605138 5.664649 4.763828 2.485023 21 21 H 0.000000 Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.157544 0.002074 0.008467 2 6 0 2.987497 -1.044964 -0.299030 3 8 0 4.290370 -0.676915 -0.205384 4 6 0 4.305897 0.635750 0.171402 5 6 0 3.040190 1.103763 0.313820 6 1 0 2.757242 2.099350 0.625000 7 1 0 5.283669 1.073726 0.300052 8 1 0 2.810762 -2.059419 -0.622268 9 6 0 0.690586 -0.000155 0.011646 10 6 0 -0.034188 -1.199395 0.158641 11 6 0 -1.422525 -1.207113 0.148003 12 6 0 -2.101797 0.002178 0.000463 13 6 0 -1.419713 1.209721 -0.138221 14 6 0 -0.030174 1.200168 -0.133625 15 1 0 0.505169 2.135516 -0.262436 16 1 0 -1.980591 2.129042 -0.253136 17 7 0 -3.568630 0.003506 -0.005022 18 8 0 -4.140639 1.087013 -0.131813 19 8 0 -4.143260 -1.079591 0.116194 20 1 0 -1.986082 -2.124810 0.262523 21 1 0 0.498577 -2.134157 0.304047 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7898437 0.3002837 0.2728465 Standard basis: 6-31G(d) (6D, 7F) There are 224 symmetry adapted cartesian basis functions of A symmetry. There are 224 symmetry adapted basis functions of A symmetry. 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.2801815677 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 224 RedAO= T EigKep= 4.02D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608481/Gau-15054.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 -0.000002 0.000007 Ang= -0.01 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) = -665.582011477 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0092 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 0.000012024 0.000216416 -0.000012037 2 6 0.000107282 0.000045407 0.000015574 3 8 -0.000022234 -0.000336773 -0.000064209 4 6 -0.000067391 0.000401903 0.000165462 5 6 -0.000040872 -0.000352635 -0.000084422 6 1 -0.000007999 -0.000049605 -0.000025638 7 1 -0.000004322 0.000045200 -0.000024745 8 1 -0.000027569 0.000009005 -0.000015593 9 6 -0.000002776 0.000052081 0.000002045 10 6 -0.000009790 -0.000016879 0.000009362 11 6 0.000002522 -0.000040734 -0.000001907 12 6 -0.000019354 0.000012992 -0.000048505 13 6 0.000008372 0.000026305 -0.000004693 14 6 0.000000867 0.000008170 0.000017256 15 1 0.000025486 -0.000014255 0.000016163 16 1 -0.000005969 -0.000011434 0.000007075 17 7 -0.000151298 0.000005022 0.000231471 18 8 0.000027054 -0.000007784 -0.000120272 19 8 0.000157873 -0.000014128 -0.000063310 20 1 -0.000006842 0.000017656 -0.000004619 21 1 0.000024935 0.000004068 0.000005542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401903 RMS 0.000101158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201043 RMS 0.000048147 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 6 7 5 8 9 10 11 DE= -9.32D-07 DEPred=-4.01D-06 R= 2.33D-01 Trust test= 2.33D-01 RLast= 1.78D-02 DXMaxT set to 4.81D-01 ITU= 0 1 1 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00224 0.00230 0.01277 0.01301 0.01372 Eigenvalues --- 0.01531 0.01660 0.01720 0.01760 0.01763 Eigenvalues --- 0.01765 0.01765 0.01765 0.01782 0.01871 Eigenvalues --- 0.04824 0.05092 0.10494 0.11266 0.15021 Eigenvalues --- 0.15975 0.16000 0.16002 0.16009 0.16160 Eigenvalues --- 0.21848 0.22973 0.23000 0.23309 0.23773 Eigenvalues --- 0.24153 0.25016 0.25088 0.25318 0.26882 Eigenvalues --- 0.29393 0.31877 0.34798 0.34808 0.34812 Eigenvalues --- 0.34815 0.34821 0.34890 0.34949 0.36471 Eigenvalues --- 0.37466 0.38304 0.38934 0.41073 0.41638 Eigenvalues --- 0.41770 0.41790 0.41898 0.42741 0.55627 Eigenvalues --- 0.68127 0.86387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-3.18599703D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.48961 0.37395 0.07338 0.06306 Iteration 1 RMS(Cart)= 0.00120333 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59083 -0.00001 -0.00009 0.00018 0.00009 2.59092 R2 2.72934 -0.00006 -0.00012 0.00003 -0.00009 2.72926 R3 2.77216 -0.00007 0.00009 -0.00023 -0.00013 2.77203 R4 2.56454 -0.00007 0.00028 -0.00043 -0.00015 2.56439 R5 2.03954 0.00001 0.00001 0.00001 0.00002 2.03956 R6 2.58091 -0.00006 0.00030 -0.00040 -0.00011 2.58081 R7 2.56428 0.00006 0.00008 0.00010 0.00018 2.56445 R8 2.03916 -0.00001 -0.00001 0.00001 0.00000 2.03917 R9 2.04238 0.00002 0.00002 0.00002 0.00005 2.04242 R10 2.66249 -0.00003 -0.00006 0.00002 -0.00003 2.66246 R11 2.66000 -0.00004 0.00003 -0.00006 -0.00002 2.65998 R12 2.62369 -0.00001 0.00012 -0.00015 -0.00003 2.62366 R13 2.05169 0.00001 0.00004 -0.00003 0.00001 2.05170 R14 2.63586 0.00000 0.00000 0.00002 0.00003 2.63588 R15 2.04656 0.00001 0.00004 -0.00001 0.00003 2.04659 R16 2.63387 0.00000 0.00011 -0.00010 0.00001 2.63388 R17 2.77193 -0.00005 0.00008 -0.00034 -0.00025 2.77168 R18 2.62592 -0.00000 0.00002 -0.00003 -0.00001 2.62591 R19 2.04662 -0.00000 0.00002 -0.00002 0.00000 2.04662 R20 2.05108 0.00002 0.00004 -0.00002 0.00003 2.05111 R21 2.32771 0.00012 0.00015 0.00009 0.00024 2.32795 R22 2.32827 -0.00016 0.00009 -0.00032 -0.00022 2.32805 A1 1.83382 0.00002 0.00015 -0.00010 0.00006 1.83388 A2 2.22016 -0.00001 -0.00006 -0.00009 -0.00015 2.22001 A3 2.22915 -0.00001 -0.00010 0.00018 0.00008 2.22923 A4 1.93754 0.00002 -0.00000 0.00002 0.00002 1.93756 A5 2.32660 -0.00004 -0.00001 -0.00031 -0.00033 2.32627 A6 2.01838 0.00002 0.00000 0.00030 0.00031 2.01869 A7 1.86566 -0.00002 -0.00018 0.00014 -0.00004 1.86563 A8 1.92820 0.00004 0.00003 0.00007 0.00011 1.92830 A9 2.01894 0.00001 -0.00001 0.00033 0.00032 2.01926 A10 2.33600 -0.00004 -0.00002 -0.00039 -0.00041 2.33559 A11 1.85955 -0.00006 -0.00004 -0.00013 -0.00017 1.85938 A12 2.21872 0.00001 0.00009 0.00013 0.00022 2.21894 A13 2.20449 0.00004 -0.00009 -0.00002 -0.00011 2.20438 A14 2.11289 0.00001 -0.00004 0.00009 0.00005 2.11294 A15 2.10659 -0.00005 0.00001 -0.00013 -0.00012 2.10647 A16 2.06370 0.00004 0.00003 0.00004 0.00007 2.06377 A17 2.11569 -0.00002 -0.00002 -0.00005 -0.00007 2.11562 A18 2.08792 -0.00001 0.00003 -0.00004 -0.00001 2.08791 A19 2.07936 0.00004 -0.00002 0.00010 0.00008 2.07944 A20 2.07483 -0.00000 0.00001 0.00003 0.00003 2.07486 A21 2.12263 0.00000 -0.00006 0.00003 -0.00002 2.12260 A22 2.08566 -0.00000 0.00005 -0.00006 -0.00002 2.08565 A23 2.12155 0.00001 -0.00001 0.00001 0.00000 2.12156 A24 2.08079 -0.00004 -0.00004 -0.00007 -0.00011 2.08068 A25 2.08084 0.00003 0.00005 0.00006 0.00011 2.08095 A26 2.07496 -0.00001 -0.00002 -0.00002 -0.00003 2.07493 A27 2.08580 0.00000 0.00006 -0.00007 -0.00001 2.08579 A28 2.12240 0.00001 -0.00005 0.00009 0.00004 2.12244 A29 2.11558 -0.00001 0.00001 -0.00001 -0.00001 2.11557 A30 2.08812 -0.00002 -0.00003 -0.00004 -0.00007 2.08805 A31 2.07933 0.00003 0.00001 0.00006 0.00007 2.07940 A32 2.05506 -0.00000 0.00015 -0.00026 -0.00011 2.05495 A33 2.05469 -0.00003 0.00001 -0.00003 -0.00001 2.05468 A34 2.17343 0.00004 -0.00018 0.00029 0.00012 2.17355 D1 0.00158 0.00004 -0.00022 0.00083 0.00061 0.00219 D2 -3.09815 0.00005 0.00013 0.00060 0.00072 -3.09743 D3 3.13380 -0.00001 -0.00089 0.00024 -0.00065 3.13315 D4 0.03407 -0.00000 -0.00055 0.00001 -0.00054 0.03354 D5 -0.00318 -0.00014 -0.00159 -0.00110 -0.00269 -0.00587 D6 -3.11477 -0.00004 -0.00052 -0.00041 -0.00093 -3.11570 D7 -3.13534 -0.00009 -0.00091 -0.00051 -0.00142 -3.13676 D8 0.03626 0.00001 0.00015 0.00018 0.00034 0.03660 D9 0.40453 0.00002 -0.00192 0.00023 -0.00169 0.40283 D10 -2.73623 0.00003 -0.00193 0.00100 -0.00093 -2.73717 D11 -2.74850 -0.00004 -0.00274 -0.00049 -0.00323 -2.75173 D12 0.39392 -0.00003 -0.00275 0.00027 -0.00247 0.39145 D13 0.00062 0.00008 0.00193 -0.00024 0.00169 0.00231 D14 3.10842 0.00007 0.00165 -0.00007 0.00158 3.11001 D15 -0.00277 -0.00018 -0.00300 -0.00050 -0.00350 -0.00628 D16 3.12981 -0.00007 -0.00169 0.00051 -0.00118 3.12863 D17 0.00371 0.00020 0.00285 0.00100 0.00386 0.00757 D18 3.11562 0.00010 0.00179 0.00033 0.00212 3.11774 D19 -3.12662 0.00006 0.00122 -0.00027 0.00095 -3.12567 D20 -0.01472 -0.00005 0.00016 -0.00094 -0.00078 -0.01550 D21 -3.12961 0.00001 0.00009 0.00043 0.00052 -3.12909 D22 0.03472 0.00001 0.00031 0.00009 0.00040 0.03512 D23 0.01117 -0.00000 0.00010 -0.00032 -0.00022 0.01095 D24 -3.10768 -0.00000 0.00031 -0.00066 -0.00034 -3.10802 D25 3.13643 -0.00001 -0.00016 -0.00008 -0.00024 3.13619 D26 0.01414 -0.00000 0.00010 -0.00035 -0.00025 0.01389 D27 -0.00436 0.00001 -0.00016 0.00066 0.00050 -0.00385 D28 -3.12665 0.00001 0.00010 0.00040 0.00050 -3.12615 D29 -0.01015 -0.00000 0.00002 -0.00020 -0.00018 -0.01033 D30 -3.13932 0.00001 0.00016 0.00018 0.00034 -3.13899 D31 3.10881 -0.00000 -0.00020 0.00014 -0.00006 3.10875 D32 -0.02037 0.00001 -0.00006 0.00052 0.00046 -0.01991 D33 0.00223 0.00000 -0.00007 0.00039 0.00032 0.00256 D34 -3.13626 0.00000 -0.00003 0.00029 0.00026 -3.13601 D35 3.13168 -0.00001 -0.00021 0.00002 -0.00019 3.13149 D36 -0.00682 -0.00001 -0.00017 -0.00008 -0.00025 -0.00707 D37 0.00438 0.00000 0.00001 -0.00005 -0.00005 0.00433 D38 3.13899 -0.00001 -0.00017 -0.00030 -0.00047 3.13852 D39 -3.14031 0.00000 -0.00003 0.00005 0.00002 -3.14029 D40 -0.00570 -0.00001 -0.00020 -0.00020 -0.00040 -0.00610 D41 3.13679 -0.00004 -0.00137 0.00145 0.00008 3.13687 D42 -0.00604 0.00003 0.00057 0.00007 0.00064 -0.00540 D43 -0.00178 -0.00004 -0.00133 0.00135 0.00001 -0.00176 D44 3.13858 0.00003 0.00060 -0.00003 0.00058 3.13915 D45 -0.00322 -0.00001 0.00011 -0.00049 -0.00037 -0.00360 D46 3.11916 -0.00001 -0.00015 -0.00022 -0.00037 3.11880 D47 -3.13768 0.00000 0.00029 -0.00023 0.00005 -3.13763 D48 -0.01530 -0.00000 0.00003 0.00003 0.00006 -0.01523 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.007915 0.001800 NO RMS Displacement 0.001203 0.001200 NO Predicted change in Energy=-1.590157D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107013 0.001467 0.013614 2 6 0 0.033699 -0.040492 1.376786 3 8 0 1.343674 -0.040735 1.730989 4 6 0 2.067646 0.004965 0.573871 5 6 0 1.241615 0.026036 -0.502611 6 1 0 1.542595 0.082787 -1.539110 7 1 0 3.139945 0.023159 0.693280 8 1 0 -0.670877 -0.105169 2.191804 9 6 0 -1.360157 0.005239 -0.748876 10 6 0 -2.565946 0.439432 -0.163572 11 6 0 -3.756566 0.430490 -0.877680 12 6 0 -3.744521 -0.006960 -2.202104 13 6 0 -2.569926 -0.435279 -2.818156 14 6 0 -1.387816 -0.428308 -2.087759 15 1 0 -0.474712 -0.781126 -2.556646 16 1 0 -2.599189 -0.770915 -3.847445 17 7 0 -4.996884 -0.012748 -2.965509 18 8 0 -4.954160 -0.399568 -4.134321 19 8 0 -6.018814 0.368926 -2.393072 20 1 0 -4.686638 0.765007 -0.434990 21 1 0 -2.564663 0.808037 0.857654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371057 0.000000 3 O 2.248477 1.357017 0.000000 4 C 2.245672 2.187163 1.365704 0.000000 5 C 1.444260 2.235088 2.236927 1.357050 0.000000 6 H 2.266885 3.285485 3.278471 2.178628 1.080805 7 H 3.317401 3.181194 2.075455 1.079080 2.243618 8 H 2.252515 1.079289 2.067587 3.182663 3.306767 9 C 1.466893 2.542314 3.669133 3.674165 2.613483 10 C 2.503909 3.059605 4.370932 4.711981 3.844914 11 C 3.781230 4.435149 5.748013 6.017435 5.028525 12 C 4.259218 5.204279 6.431180 6.441076 5.267913 13 C 3.778308 4.953005 6.013871 5.762529 4.483570 14 C 2.498186 3.764861 4.711060 4.383174 3.103712 15 H 2.711805 4.034712 4.715773 4.108729 2.795773 16 H 4.659967 5.895608 6.870098 6.475289 5.155077 17 N 5.725925 6.645529 7.890535 7.901589 6.707178 18 O 6.392264 7.441772 8.613555 8.463834 7.194309 19 O 6.393478 7.142294 8.448782 8.621256 7.510342 20 H 4.664462 5.119857 6.457968 6.871377 5.974515 21 H 2.720846 2.782262 4.093681 4.709963 4.116989 6 7 8 9 10 6 H 0.000000 7 H 2.745659 0.000000 8 H 4.342177 4.096877 0.000000 9 C 3.009393 4.725574 3.022398 0.000000 10 C 4.347345 5.784866 3.071754 1.408912 0.000000 11 C 5.351587 7.084892 4.385218 2.437254 1.388382 12 C 5.329278 7.468602 5.363148 2.792349 2.396647 13 C 4.337877 6.718852 5.367966 2.437113 2.794987 14 C 3.024821 5.332787 4.351216 1.407600 2.417325 15 H 2.418936 4.926929 4.800330 2.161114 3.404383 16 H 4.817841 7.361140 6.374490 3.426185 3.877753 17 N 6.693917 8.921659 6.732069 4.259058 3.736947 18 O 7.012533 9.433926 7.645459 4.953986 4.708964 19 O 7.614856 9.670987 7.060190 4.953659 4.110710 20 H 6.363006 7.942212 4.876842 3.426551 2.162638 21 H 4.810409 5.760695 2.490045 2.162466 1.085714 11 12 13 14 15 11 C 0.000000 12 C 1.394850 0.000000 13 C 2.433746 1.393790 0.000000 14 C 2.795140 2.396804 1.389573 0.000000 15 H 3.880400 3.378858 2.139607 1.085400 0.000000 16 H 3.406229 2.145358 1.083025 2.163630 2.485894 17 N 2.468578 1.466709 2.467868 3.737447 4.605172 18 O 3.567764 2.313187 2.723626 4.111940 4.764462 19 O 2.723595 2.313043 3.566829 4.709028 5.664489 20 H 1.083010 2.146208 3.405971 3.877870 4.963091 21 H 2.138822 3.379113 3.880393 3.404259 4.307061 16 17 18 19 20 16 H 0.000000 17 N 2.664877 0.000000 18 O 2.401268 1.231900 0.000000 19 O 3.886936 1.231950 2.180830 0.000000 20 H 4.285014 2.665461 3.887526 2.401179 0.000000 21 H 4.963088 4.604993 5.664612 4.763528 2.485067 21 21 H 0.000000 Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.157440 0.002149 0.008921 2 6 0 2.987275 -1.045264 -0.297834 3 8 0 4.290120 -0.677073 -0.205510 4 6 0 4.305818 0.635396 0.171748 5 6 0 3.040123 1.104509 0.311514 6 1 0 2.757473 2.100841 0.620656 7 1 0 5.283500 1.073493 0.300677 8 1 0 2.810033 -2.060055 -0.619777 9 6 0 0.690553 -0.000151 0.012277 10 6 0 -0.034199 -1.199498 0.158337 11 6 0 -1.422515 -1.207187 0.147224 12 6 0 -2.101769 0.002217 0.000378 13 6 0 -1.419659 1.209840 -0.137542 14 6 0 -0.030128 1.200227 -0.132814 15 1 0 0.505345 2.135553 -0.261369 16 1 0 -1.980524 2.129181 -0.252367 17 7 0 -3.568467 0.003401 -0.005248 18 8 0 -4.140511 1.087099 -0.131511 19 8 0 -4.142942 -1.079650 0.115905 20 1 0 -1.986114 -2.124926 0.261333 21 1 0 0.498581 -2.134333 0.303262 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7897465 0.3003189 0.2728615 Standard basis: 6-31G(d) (6D, 7F) There are 224 symmetry adapted cartesian basis functions of A symmetry. There are 224 symmetry adapted basis functions of A symmetry. 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.3003400635 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 224 RedAO= T EigKep= 4.01D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608481/Gau-15054.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 -0.000001 0.000004 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) = -665.582013012 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0092 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 0.000000357 0.000016865 0.000016004 2 6 0.000032214 -0.000011453 -0.000042579 3 8 0.000005865 0.000024792 -0.000027376 4 6 -0.000054437 -0.000014417 0.000010402 5 6 0.000020849 -0.000026561 0.000025247 6 1 -0.000018845 0.000010679 -0.000001675 7 1 -0.000007520 0.000002495 0.000011743 8 1 0.000007507 -0.000002718 -0.000002096 9 6 -0.000000175 -0.000023904 0.000009216 10 6 -0.000009615 -0.000004970 -0.000000157 11 6 0.000009649 0.000013851 -0.000002879 12 6 0.000013400 -0.000002498 -0.000000751 13 6 0.000003992 -0.000008900 0.000008467 14 6 -0.000001010 0.000025191 -0.000002913 15 1 0.000007815 -0.000001811 0.000006840 16 1 -0.000002870 -0.000000734 0.000005218 17 7 -0.000022835 -0.000003133 0.000011101 18 8 -0.000016051 0.000010889 0.000007346 19 8 0.000017668 -0.000008909 -0.000025341 20 1 -0.000000404 -0.000002292 -0.000004591 21 1 0.000014444 0.000007539 -0.000001223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054437 RMS 0.000015605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048004 RMS 0.000011010 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 6 7 5 8 9 10 11 12 DE= -1.54D-06 DEPred=-1.59D-06 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 8.74D-03 DXNew= 8.0902D-01 2.6210D-02 Trust test= 9.65D-01 RLast= 8.74D-03 DXMaxT set to 4.81D-01 ITU= 1 0 1 1 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00224 0.00232 0.01290 0.01301 0.01388 Eigenvalues --- 0.01555 0.01669 0.01737 0.01760 0.01763 Eigenvalues --- 0.01765 0.01765 0.01773 0.01791 0.01876 Eigenvalues --- 0.04676 0.05247 0.11059 0.11336 0.14863 Eigenvalues --- 0.15957 0.16000 0.16001 0.16005 0.16152 Eigenvalues --- 0.21835 0.22887 0.23002 0.23355 0.23957 Eigenvalues --- 0.24142 0.24942 0.25079 0.25374 0.26869 Eigenvalues --- 0.29332 0.32197 0.34804 0.34808 0.34812 Eigenvalues --- 0.34814 0.34826 0.34889 0.34951 0.36188 Eigenvalues --- 0.37457 0.38304 0.38870 0.40971 0.41611 Eigenvalues --- 0.41766 0.41790 0.41955 0.42999 0.54991 Eigenvalues --- 0.68357 0.85393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-8.33109224D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.66506 0.17307 0.15278 0.00053 0.00855 Iteration 1 RMS(Cart)= 0.00042524 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59092 -0.00004 -0.00007 0.00001 -0.00007 2.59086 R2 2.72926 -0.00003 0.00002 -0.00006 -0.00004 2.72922 R3 2.77203 -0.00002 0.00007 -0.00011 -0.00004 2.77198 R4 2.56439 -0.00003 0.00010 -0.00013 -0.00004 2.56435 R5 2.03956 -0.00001 -0.00001 0.00000 -0.00001 2.03955 R6 2.58081 -0.00005 0.00008 -0.00014 -0.00006 2.58074 R7 2.56445 -0.00002 -0.00008 0.00006 -0.00002 2.56443 R8 2.03917 -0.00001 -0.00001 -0.00001 -0.00001 2.03915 R9 2.04242 -0.00000 -0.00002 0.00002 -0.00000 2.04242 R10 2.66246 -0.00001 0.00000 -0.00002 -0.00002 2.66244 R11 2.65998 -0.00001 0.00001 -0.00004 -0.00003 2.65995 R12 2.62366 -0.00000 0.00003 -0.00003 0.00001 2.62367 R13 2.05170 0.00000 0.00000 0.00001 0.00001 2.05171 R14 2.63588 0.00000 -0.00002 0.00003 0.00001 2.63590 R15 2.04659 -0.00000 -0.00001 0.00001 -0.00000 2.04659 R16 2.63388 0.00000 0.00001 -0.00000 0.00001 2.63389 R17 2.77168 0.00002 0.00014 -0.00006 0.00008 2.77176 R18 2.62591 -0.00000 0.00001 0.00000 0.00001 2.62592 R19 2.04662 -0.00000 0.00000 -0.00001 -0.00001 2.04661 R20 2.05111 0.00000 -0.00000 0.00002 0.00001 2.05112 R21 2.32795 -0.00001 -0.00010 0.00007 -0.00003 2.32792 R22 2.32805 -0.00003 0.00012 -0.00014 -0.00002 2.32803 A1 1.83388 -0.00001 -0.00001 0.00001 -0.00000 1.83388 A2 2.22001 0.00001 0.00007 -0.00005 0.00002 2.22004 A3 2.22923 -0.00000 -0.00006 0.00004 -0.00002 2.22921 A4 1.93756 0.00001 -0.00000 0.00003 0.00003 1.93759 A5 2.32627 -0.00000 0.00016 -0.00017 -0.00000 2.32627 A6 2.01869 -0.00001 -0.00017 0.00015 -0.00002 2.01867 A7 1.86563 -0.00001 -0.00002 -0.00002 -0.00004 1.86559 A8 1.92830 0.00001 -0.00004 0.00007 0.00003 1.92834 A9 2.01926 -0.00002 -0.00018 0.00010 -0.00009 2.01918 A10 2.33559 0.00001 0.00022 -0.00017 0.00005 2.33564 A11 1.85938 -0.00001 0.00007 -0.00009 -0.00003 1.85935 A12 2.21894 -0.00002 -0.00011 -0.00003 -0.00014 2.21881 A13 2.20438 0.00002 0.00005 0.00010 0.00015 2.20453 A14 2.11294 0.00000 -0.00003 0.00000 -0.00002 2.11292 A15 2.10647 -0.00001 0.00005 -0.00007 -0.00001 2.10646 A16 2.06377 0.00001 -0.00003 0.00006 0.00003 2.06381 A17 2.11562 -0.00000 0.00003 -0.00005 -0.00002 2.11560 A18 2.08791 -0.00001 -0.00000 -0.00008 -0.00008 2.08783 A19 2.07944 0.00001 -0.00003 0.00012 0.00009 2.07953 A20 2.07486 0.00000 -0.00001 0.00002 0.00000 2.07487 A21 2.12260 0.00000 0.00001 0.00002 0.00002 2.12263 A22 2.08565 -0.00001 0.00001 -0.00004 -0.00003 2.08562 A23 2.12156 -0.00001 -0.00001 -0.00000 -0.00001 2.12155 A24 2.08068 -0.00001 0.00004 -0.00007 -0.00003 2.08065 A25 2.08095 0.00001 -0.00004 0.00007 0.00003 2.08098 A26 2.07493 0.00000 0.00001 -0.00001 0.00000 2.07493 A27 2.08579 -0.00000 0.00001 -0.00002 -0.00001 2.08579 A28 2.12244 0.00000 -0.00002 0.00003 0.00001 2.12245 A29 2.11557 -0.00000 0.00000 -0.00002 -0.00002 2.11556 A30 2.08805 -0.00001 0.00002 -0.00006 -0.00005 2.08800 A31 2.07940 0.00001 -0.00002 0.00008 0.00006 2.07946 A32 2.05495 0.00002 0.00008 -0.00002 0.00006 2.05501 A33 2.05468 0.00001 -0.00001 0.00000 -0.00000 2.05468 A34 2.17355 -0.00002 -0.00008 0.00002 -0.00006 2.17349 D1 0.00219 0.00001 -0.00045 0.00064 0.00019 0.00238 D2 -3.09743 0.00000 -0.00011 0.00025 0.00014 -3.09729 D3 3.13315 0.00001 -0.00016 0.00037 0.00022 3.13337 D4 0.03354 0.00000 0.00018 -0.00002 0.00016 0.03370 D5 -0.00587 -0.00001 0.00041 -0.00055 -0.00014 -0.00601 D6 -3.11570 0.00000 0.00026 0.00004 0.00031 -3.11539 D7 -3.13676 -0.00000 0.00012 -0.00028 -0.00016 -3.13692 D8 0.03660 0.00000 -0.00003 0.00031 0.00028 0.03688 D9 0.40283 0.00001 0.00026 0.00044 0.00070 0.40354 D10 -2.73717 -0.00000 -0.00013 0.00045 0.00032 -2.73684 D11 -2.75173 0.00000 0.00062 0.00012 0.00074 -2.75100 D12 0.39145 -0.00000 0.00023 0.00013 0.00036 0.39181 D13 0.00231 -0.00001 0.00031 -0.00048 -0.00017 0.00214 D14 3.11001 -0.00000 0.00005 -0.00017 -0.00012 3.10988 D15 -0.00628 0.00001 -0.00003 0.00010 0.00007 -0.00620 D16 3.12863 -0.00000 -0.00024 0.00011 -0.00014 3.12849 D17 0.00757 -0.00000 -0.00024 0.00028 0.00004 0.00761 D18 3.11774 -0.00001 -0.00010 -0.00031 -0.00041 3.11734 D19 -3.12567 0.00001 0.00003 0.00028 0.00030 -3.12537 D20 -0.01550 -0.00000 0.00017 -0.00031 -0.00014 -0.01564 D21 -3.12909 -0.00000 -0.00025 0.00007 -0.00018 -3.12927 D22 0.03512 0.00000 -0.00014 0.00018 0.00004 0.03517 D23 0.01095 0.00000 0.00013 0.00006 0.00019 0.01114 D24 -3.10802 0.00001 0.00024 0.00018 0.00041 -3.10761 D25 3.13619 -0.00000 0.00009 -0.00009 -0.00001 3.13619 D26 0.01389 0.00000 0.00016 0.00011 0.00026 0.01415 D27 -0.00385 -0.00001 -0.00029 -0.00008 -0.00038 -0.00423 D28 -3.12615 -0.00000 -0.00022 0.00011 -0.00011 -3.12626 D29 -0.01033 0.00000 0.00010 -0.00002 0.00008 -0.01025 D30 -3.13899 -0.00000 -0.00014 0.00013 -0.00001 -3.13900 D31 3.10875 -0.00000 -0.00001 -0.00014 -0.00014 3.10861 D32 -0.01991 -0.00000 -0.00025 0.00001 -0.00023 -0.02014 D33 0.00256 -0.00000 -0.00018 -0.00000 -0.00018 0.00237 D34 -3.13601 -0.00000 -0.00014 0.00005 -0.00010 -3.13610 D35 3.13149 -0.00000 0.00005 -0.00015 -0.00009 3.13140 D36 -0.00707 0.00000 0.00009 -0.00010 -0.00001 -0.00708 D37 0.00433 -0.00000 0.00002 -0.00002 0.00000 0.00433 D38 3.13852 0.00000 0.00020 -0.00014 0.00006 3.13858 D39 -3.14029 -0.00000 -0.00002 -0.00007 -0.00008 -3.14038 D40 -0.00610 0.00000 0.00016 -0.00018 -0.00002 -0.00612 D41 3.13687 -0.00001 -0.00036 -0.00044 -0.00080 3.13607 D42 -0.00540 0.00000 -0.00031 -0.00043 -0.00074 -0.00614 D43 -0.00176 -0.00001 -0.00033 -0.00039 -0.00072 -0.00248 D44 3.13915 0.00000 -0.00028 -0.00038 -0.00066 3.13849 D45 -0.00360 0.00001 0.00022 0.00006 0.00028 -0.00332 D46 3.11880 0.00000 0.00015 -0.00014 0.00001 3.11881 D47 -3.13763 0.00000 0.00004 0.00018 0.00022 -3.13741 D48 -0.01523 -0.00000 -0.00003 -0.00002 -0.00005 -0.01528 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001920 0.001800 NO RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-4.084909D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107042 0.001227 0.013645 2 6 0 0.033717 -0.041050 1.376767 3 8 0 1.343671 -0.040876 1.730973 4 6 0 2.067576 0.005205 0.573866 5 6 0 1.241547 0.026203 -0.502605 6 1 0 1.542344 0.083546 -1.539123 7 1 0 3.139852 0.023890 0.693340 8 1 0 -0.670816 -0.106184 2.191780 9 6 0 -1.360173 0.004970 -0.748822 10 6 0 -2.565853 0.439596 -0.163634 11 6 0 -3.756449 0.430830 -0.877794 12 6 0 -3.744487 -0.006974 -2.202108 13 6 0 -2.569951 -0.435612 -2.818063 14 6 0 -1.387824 -0.428608 -2.087681 15 1 0 -0.474735 -0.781649 -2.556443 16 1 0 -2.599269 -0.771460 -3.847276 17 7 0 -4.996900 -0.012680 -2.965512 18 8 0 -4.954203 -0.398978 -4.134482 19 8 0 -6.018871 0.368610 -2.392914 20 1 0 -4.686465 0.765663 -0.435228 21 1 0 -2.564377 0.808576 0.857460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371022 0.000000 3 O 2.248456 1.356998 0.000000 4 C 2.245623 2.187093 1.365671 0.000000 5 C 1.444240 2.235043 2.236918 1.357039 0.000000 6 H 2.266790 3.285407 3.278487 2.178699 1.080804 7 H 3.317351 3.181096 2.075366 1.079074 2.243625 8 H 2.252477 1.079284 2.067551 3.182585 3.306716 9 C 1.466870 2.542277 3.669094 3.674093 2.613430 10 C 2.503867 3.059676 4.370900 4.711822 3.844748 11 C 3.781190 4.435208 5.747991 6.017287 5.028365 12 C 4.259183 5.204261 6.431145 6.440982 5.267821 13 C 3.778270 4.952915 6.013816 5.762478 4.483540 14 C 2.498146 3.764755 4.711000 4.383129 3.103693 15 H 2.711724 4.034495 4.715642 4.108688 2.795800 16 H 4.659931 5.895485 6.870036 6.475272 5.155091 17 N 5.725931 6.645547 7.890539 7.901540 6.707133 18 O 6.392347 7.441863 8.613653 8.463881 7.194347 19 O 6.393451 7.142278 8.448737 8.621164 7.510271 20 H 4.664437 5.119983 6.457978 6.871218 5.974334 21 H 2.720723 2.782379 4.093584 4.709651 4.116666 6 7 8 9 10 6 H 0.000000 7 H 2.745812 0.000000 8 H 4.342087 4.096759 0.000000 9 C 3.009211 4.725506 3.022368 0.000000 10 C 4.346956 5.784660 3.071973 1.408904 0.000000 11 C 5.351184 7.084704 4.385408 2.437239 1.388387 12 C 5.329008 7.468513 5.363166 2.792336 2.396660 13 C 4.337763 6.718850 5.367846 2.437096 2.794995 14 C 3.024749 5.332793 4.351074 1.407586 2.417330 15 H 2.419114 4.926989 4.800034 2.161079 3.404372 16 H 4.817839 7.361202 6.374302 3.426168 3.877756 17 N 6.693695 8.921618 6.732118 4.259086 3.736986 18 O 7.012406 9.434003 7.645569 4.954082 4.709040 19 O 7.614604 9.670884 7.060208 4.953660 4.110725 20 H 6.362541 7.941986 4.877164 3.426546 2.162656 21 H 4.809827 5.760286 2.490536 2.162414 1.085718 11 12 13 14 15 11 C 0.000000 12 C 1.394856 0.000000 13 C 2.433751 1.393795 0.000000 14 C 2.795146 2.396816 1.389579 0.000000 15 H 3.880414 3.378898 2.139654 1.085407 0.000000 16 H 3.406228 2.145353 1.083021 2.163636 2.485961 17 N 2.468600 1.466751 2.467933 3.737514 4.605283 18 O 3.567802 2.313255 2.723777 4.112096 4.764691 19 O 2.723603 2.313070 3.566871 4.709067 5.664563 20 H 1.083009 2.146196 3.405965 3.877875 4.963104 21 H 2.138886 3.379162 3.880400 3.404226 4.306989 16 17 18 19 20 16 H 0.000000 17 N 2.664936 0.000000 18 O 2.401446 1.231884 0.000000 19 O 3.886978 1.231939 2.180772 0.000000 20 H 4.284998 2.665431 3.887486 2.401144 0.000000 21 H 4.963092 4.605079 5.664710 4.763616 2.485185 21 21 H 0.000000 Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.157436 0.002165 0.008750 2 6 0 2.987291 -1.045117 -0.298241 3 8 0 4.290119 -0.677038 -0.205504 4 6 0 4.305757 0.635310 0.172065 5 6 0 3.040066 1.104438 0.311714 6 1 0 2.757244 2.100561 0.621369 7 1 0 5.283451 1.073227 0.301457 8 1 0 2.810089 -2.059783 -0.620589 9 6 0 0.690572 -0.000140 0.012044 10 6 0 -0.034151 -1.199435 0.158592 11 6 0 -1.422474 -1.207113 0.147635 12 6 0 -2.101738 0.002238 0.000355 13 6 0 -1.419625 1.209824 -0.137933 14 6 0 -0.030087 1.200223 -0.133140 15 1 0 0.505441 2.135489 -0.261963 16 1 0 -1.980496 2.129122 -0.253033 17 7 0 -3.568478 0.003377 -0.005229 18 8 0 -4.140625 1.087059 -0.131007 19 8 0 -4.142907 -1.079730 0.115542 20 1 0 -1.986092 -2.124794 0.262106 21 1 0 0.498723 -2.134150 0.303977 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7898199 0.3003177 0.2728644 Standard basis: 6-31G(d) (6D, 7F) There are 224 symmetry adapted cartesian basis functions of A symmetry. There are 224 symmetry adapted basis functions of A symmetry. 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.3032592562 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 224 RedAO= T EigKep= 4.02D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608481/Gau-15054.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000007 0.000000 -0.000003 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) = -665.582013049 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0092 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 0.000000377 -0.000000505 0.000006191 2 6 0.000004808 0.000002824 -0.000004392 3 8 0.000002156 0.000002525 -0.000021239 4 6 -0.000014896 -0.000001321 0.000005729 5 6 0.000013088 -0.000002642 0.000010353 6 1 -0.000005449 -0.000000411 0.000000963 7 1 -0.000000514 -0.000002201 0.000002690 8 1 0.000001273 -0.000000276 -0.000000760 9 6 0.000000048 0.000007800 -0.000002373 10 6 -0.000009341 0.000001415 -0.000002146 11 6 0.000004428 -0.000001060 -0.000000236 12 6 0.000008553 -0.000000971 -0.000003286 13 6 0.000001023 0.000001572 0.000004153 14 6 -0.000009467 -0.000007549 -0.000002060 15 1 0.000000961 -0.000000910 0.000003432 16 1 -0.000002053 0.000000763 -0.000000087 17 7 -0.000018026 0.000007607 0.000018127 18 8 0.000007122 -0.000004500 -0.000004738 19 8 0.000011558 -0.000002028 -0.000006493 20 1 -0.000000008 -0.000000240 -0.000002273 21 1 0.000004360 0.000000108 -0.000001554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021239 RMS 0.000006431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018658 RMS 0.000003798 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 6 7 5 8 9 10 11 12 13 DE= -3.67D-08 DEPred=-4.08D-08 R= 8.98D-01 Trust test= 8.98D-01 RLast= 2.22D-03 DXMaxT set to 4.81D-01 ITU= 0 1 0 1 1 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00218 0.00253 0.01297 0.01312 0.01448 Eigenvalues --- 0.01507 0.01672 0.01729 0.01761 0.01764 Eigenvalues --- 0.01765 0.01765 0.01780 0.01867 0.02067 Eigenvalues --- 0.04728 0.05236 0.10916 0.11323 0.14286 Eigenvalues --- 0.15813 0.15997 0.16000 0.16005 0.16044 Eigenvalues --- 0.21729 0.22901 0.23016 0.23324 0.24074 Eigenvalues --- 0.24230 0.24868 0.25196 0.26097 0.27104 Eigenvalues --- 0.29595 0.32922 0.34789 0.34805 0.34810 Eigenvalues --- 0.34812 0.34830 0.34892 0.34951 0.35820 Eigenvalues --- 0.37485 0.38299 0.39121 0.41147 0.41611 Eigenvalues --- 0.41660 0.41796 0.41857 0.43195 0.52357 Eigenvalues --- 0.67840 0.85631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-4.35197617D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.82955 0.24532 -0.01755 -0.03782 -0.01227 RFO-DIIS coefs: -0.00722 Iteration 1 RMS(Cart)= 0.00016936 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59086 -0.00001 0.00003 -0.00006 -0.00003 2.59083 R2 2.72922 -0.00000 0.00002 -0.00002 0.00000 2.72922 R3 2.77198 0.00000 -0.00001 0.00001 -0.00000 2.77198 R4 2.56435 -0.00001 -0.00004 0.00002 -0.00002 2.56433 R5 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R6 2.58074 -0.00002 -0.00004 -0.00002 -0.00005 2.58069 R7 2.56443 -0.00001 0.00000 -0.00003 -0.00002 2.56441 R8 2.03915 -0.00000 0.00000 -0.00000 -0.00000 2.03915 R9 2.04242 -0.00000 -0.00000 -0.00001 -0.00001 2.04242 R10 2.66244 -0.00000 0.00001 -0.00001 -0.00000 2.66244 R11 2.65995 -0.00000 -0.00000 -0.00001 -0.00001 2.65995 R12 2.62367 -0.00001 -0.00002 0.00001 -0.00001 2.62366 R13 2.05171 -0.00000 -0.00001 0.00000 -0.00000 2.05171 R14 2.63590 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R15 2.04659 -0.00000 -0.00000 -0.00000 -0.00000 2.04659 R16 2.63389 -0.00001 -0.00001 0.00000 -0.00001 2.63388 R17 2.77176 -0.00000 -0.00004 0.00004 0.00000 2.77176 R18 2.62592 -0.00001 -0.00001 -0.00001 -0.00001 2.62591 R19 2.04661 -0.00000 -0.00000 0.00000 -0.00000 2.04661 R20 2.05112 -0.00000 -0.00001 0.00001 0.00000 2.05112 R21 2.32792 0.00001 0.00000 0.00000 0.00001 2.32793 R22 2.32803 -0.00001 -0.00002 0.00000 -0.00002 2.32801 A1 1.83388 -0.00000 -0.00002 0.00001 -0.00001 1.83387 A2 2.22004 0.00000 -0.00001 0.00001 0.00000 2.22004 A3 2.22921 0.00000 0.00002 -0.00002 0.00000 2.22921 A4 1.93759 -0.00000 -0.00000 -0.00000 -0.00001 1.93758 A5 2.32627 0.00000 -0.00002 0.00002 0.00000 2.32627 A6 2.01867 0.00000 0.00002 -0.00002 0.00000 2.01867 A7 1.86559 0.00001 0.00003 -0.00001 0.00002 1.86561 A8 1.92834 -0.00000 -0.00001 -0.00000 -0.00001 1.92833 A9 2.01918 -0.00000 0.00004 -0.00006 -0.00002 2.01916 A10 2.33564 0.00000 -0.00003 0.00006 0.00003 2.33567 A11 1.85935 0.00000 0.00000 0.00000 0.00000 1.85935 A12 2.21881 -0.00001 0.00003 -0.00009 -0.00006 2.21875 A13 2.20453 0.00001 -0.00003 0.00008 0.00006 2.20459 A14 2.11292 0.00000 0.00002 -0.00001 0.00000 2.11292 A15 2.10646 -0.00000 -0.00001 -0.00000 -0.00001 2.10645 A16 2.06381 0.00000 -0.00001 0.00002 0.00001 2.06382 A17 2.11560 -0.00000 0.00000 -0.00001 -0.00001 2.11559 A18 2.08783 -0.00000 0.00001 -0.00005 -0.00004 2.08779 A19 2.07953 0.00001 -0.00001 0.00006 0.00005 2.07958 A20 2.07487 -0.00000 0.00000 -0.00000 -0.00000 2.07487 A21 2.12263 0.00000 0.00000 0.00002 0.00002 2.12265 A22 2.08562 -0.00000 -0.00000 -0.00001 -0.00002 2.08560 A23 2.12155 0.00000 0.00000 0.00001 0.00001 2.12156 A24 2.08065 -0.00000 0.00000 -0.00001 -0.00001 2.08064 A25 2.08098 -0.00000 -0.00000 -0.00000 -0.00001 2.08098 A26 2.07493 -0.00000 0.00000 -0.00001 -0.00001 2.07492 A27 2.08579 -0.00000 -0.00001 -0.00000 -0.00001 2.08577 A28 2.12245 0.00000 0.00001 0.00001 0.00002 2.12246 A29 2.11556 0.00000 0.00000 -0.00000 -0.00000 2.11556 A30 2.08800 -0.00000 0.00001 -0.00003 -0.00003 2.08798 A31 2.07946 0.00000 -0.00001 0.00004 0.00003 2.07949 A32 2.05501 -0.00001 -0.00004 0.00000 -0.00003 2.05498 A33 2.05468 0.00001 0.00000 0.00002 0.00003 2.05471 A34 2.17349 0.00001 0.00004 -0.00003 0.00001 2.17350 D1 0.00238 -0.00000 -0.00001 0.00002 0.00001 0.00239 D2 -3.09729 0.00000 0.00001 0.00011 0.00012 -3.09717 D3 3.13337 -0.00000 -0.00002 -0.00004 -0.00005 3.13332 D4 0.03370 0.00000 0.00001 0.00005 0.00005 0.03375 D5 -0.00601 0.00000 0.00002 -0.00003 -0.00001 -0.00602 D6 -3.11539 0.00000 -0.00005 0.00010 0.00005 -3.11534 D7 -3.13692 0.00000 0.00003 0.00003 0.00006 -3.13686 D8 0.03688 0.00000 -0.00005 0.00017 0.00012 0.03700 D9 0.40354 -0.00000 0.00010 0.00009 0.00018 0.40372 D10 -2.73684 0.00000 0.00019 0.00011 0.00030 -2.73655 D11 -2.75100 -0.00000 0.00009 0.00001 0.00010 -2.75090 D12 0.39181 0.00000 0.00019 0.00003 0.00022 0.39202 D13 0.00214 -0.00000 -0.00000 -0.00001 -0.00001 0.00213 D14 3.10988 -0.00000 -0.00002 -0.00007 -0.00009 3.10979 D15 -0.00620 0.00000 0.00002 -0.00002 0.00000 -0.00620 D16 3.12849 0.00000 0.00011 -0.00010 0.00001 3.12851 D17 0.00761 -0.00000 -0.00003 0.00003 0.00000 0.00762 D18 3.11734 -0.00000 0.00005 -0.00011 -0.00006 3.11728 D19 -3.12537 -0.00000 -0.00014 0.00013 -0.00001 -3.12538 D20 -0.01564 -0.00000 -0.00006 -0.00001 -0.00007 -0.01571 D21 -3.12927 0.00000 0.00003 0.00004 0.00008 -3.12919 D22 0.03517 0.00000 -0.00004 0.00011 0.00007 0.03524 D23 0.01114 -0.00000 -0.00006 0.00002 -0.00003 0.01111 D24 -3.10761 -0.00000 -0.00013 0.00009 -0.00004 -3.10765 D25 3.13619 -0.00000 0.00002 -0.00004 -0.00003 3.13616 D26 0.01415 -0.00000 -0.00007 -0.00000 -0.00007 0.01408 D27 -0.00423 0.00000 0.00011 -0.00002 0.00008 -0.00415 D28 -3.12626 0.00000 0.00002 0.00002 0.00004 -3.12622 D29 -0.01025 -0.00000 -0.00002 0.00000 -0.00002 -0.01027 D30 -3.13900 -0.00000 -0.00000 -0.00004 -0.00004 -3.13904 D31 3.10861 -0.00000 0.00005 -0.00007 -0.00002 3.10859 D32 -0.02014 -0.00000 0.00008 -0.00011 -0.00004 -0.02018 D33 0.00237 0.00000 0.00005 -0.00003 0.00003 0.00240 D34 -3.13610 0.00000 0.00003 -0.00005 -0.00001 -3.13612 D35 3.13140 0.00000 0.00003 0.00002 0.00005 3.13145 D36 -0.00708 0.00000 0.00001 -0.00000 0.00001 -0.00707 D37 0.00433 0.00000 -0.00000 0.00003 0.00002 0.00435 D38 3.13858 0.00000 -0.00001 0.00003 0.00002 3.13860 D39 -3.14038 0.00000 0.00002 0.00004 0.00006 -3.14032 D40 -0.00612 0.00000 0.00001 0.00005 0.00005 -0.00607 D41 3.13607 0.00000 0.00030 0.00007 0.00037 3.13644 D42 -0.00614 0.00000 0.00009 0.00028 0.00037 -0.00577 D43 -0.00248 0.00000 0.00028 0.00005 0.00033 -0.00215 D44 3.13849 0.00000 0.00007 0.00026 0.00033 3.13883 D45 -0.00332 -0.00000 -0.00008 0.00000 -0.00008 -0.00339 D46 3.11881 -0.00000 0.00001 -0.00004 -0.00004 3.11877 D47 -3.13741 -0.00000 -0.00007 -0.00000 -0.00007 -3.13748 D48 -0.01528 -0.00000 0.00001 -0.00004 -0.00003 -0.01531 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000909 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-3.942120D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.371 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4442 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4669 -DE/DX = 0.0 ! ! R4 R(2,3) 1.357 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0793 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3657 -DE/DX = 0.0 ! ! R7 R(4,5) 1.357 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0791 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0808 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4089 -DE/DX = 0.0 ! ! R11 R(9,14) 1.4076 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3884 -DE/DX = 0.0 ! ! R13 R(10,21) 1.0857 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3949 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3938 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4668 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3896 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0854 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2319 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2319 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.0737 -DE/DX = 0.0 ! ! A2 A(2,1,9) 127.1988 -DE/DX = 0.0 ! ! A3 A(5,1,9) 127.7244 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.0155 -DE/DX = 0.0 ! ! A5 A(1,2,8) 133.2854 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.6611 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.8904 -DE/DX = 0.0 ! ! A8 A(3,4,5) 110.4856 -DE/DX = 0.0 ! ! A9 A(3,4,7) 115.6904 -DE/DX = 0.0 ! ! A10 A(5,4,7) 133.8224 -DE/DX = 0.0 ! ! A11 A(1,5,4) 106.533 -DE/DX = 0.0 ! ! A12 A(1,5,6) 127.1283 -DE/DX = 0.0 ! ! A13 A(4,5,6) 126.3105 -DE/DX = 0.0 ! ! A14 A(1,9,10) 121.0614 -DE/DX = 0.0 ! ! A15 A(1,9,14) 120.6911 -DE/DX = 0.0 ! ! A16 A(10,9,14) 118.2475 -DE/DX = 0.0 ! ! A17 A(9,10,11) 121.2149 -DE/DX = 0.0 ! ! A18 A(9,10,21) 119.6238 -DE/DX = 0.0 ! ! A19 A(11,10,21) 119.1486 -DE/DX = 0.0 ! ! A20 A(10,11,12) 118.8811 -DE/DX = 0.0 ! ! A21 A(10,11,20) 121.6176 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.4972 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.5558 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.2125 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.2314 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.8848 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.5067 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.6072 -DE/DX = 0.0 ! ! A29 A(9,14,13) 121.2126 -DE/DX = 0.0 ! ! A30 A(9,14,15) 119.6337 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.1444 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.7437 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.7245 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.5318 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.1364 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) -177.4617 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 179.5288 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 1.9308 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.3441 -DE/DX = 0.0 ! ! D6 D(2,1,5,6) -178.4987 -DE/DX = 0.0 ! ! D7 D(9,1,5,4) -179.7323 -DE/DX = 0.0 ! ! D8 D(9,1,5,6) 2.1131 -DE/DX = 0.0 ! ! D9 D(2,1,9,10) 23.121 -DE/DX = 0.0 ! ! D10 D(2,1,9,14) -156.8096 -DE/DX = 0.0 ! ! D11 D(5,1,9,10) -157.6207 -DE/DX = 0.0 ! ! D12 D(5,1,9,14) 22.4488 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.1228 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 178.1832 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.3554 -DE/DX = 0.0 ! ! D16 D(2,3,4,7) 179.2493 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.436 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) 178.6103 -DE/DX = 0.0 ! ! D19 D(7,4,5,1) -179.0703 -DE/DX = 0.0 ! ! D20 D(7,4,5,6) -0.8961 -DE/DX = 0.0 ! ! D21 D(1,9,10,11) -179.2939 -DE/DX = 0.0 ! ! D22 D(1,9,10,21) 2.0148 -DE/DX = 0.0 ! ! D23 D(14,9,10,11) 0.6383 -DE/DX = 0.0 ! ! D24 D(14,9,10,21) -178.053 -DE/DX = 0.0 ! ! D25 D(1,9,14,13) 179.6902 -DE/DX = 0.0 ! ! D26 D(1,9,14,15) 0.8108 -DE/DX = 0.0 ! ! D27 D(10,9,14,13) -0.2423 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -179.1217 -DE/DX = 0.0 ! ! D29 D(9,10,11,12) -0.5872 -DE/DX = 0.0 ! ! D30 D(9,10,11,20) -179.8513 -DE/DX = 0.0 ! ! D31 D(21,10,11,12) 178.1102 -DE/DX = 0.0 ! ! D32 D(21,10,11,20) -1.1539 -DE/DX = 0.0 ! ! D33 D(10,11,12,13) 0.136 -DE/DX = 0.0 ! ! D34 D(10,11,12,17) -179.6855 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) 179.4161 -DE/DX = 0.0 ! ! D36 D(20,11,12,17) -0.4055 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 0.2482 -DE/DX = 0.0 ! ! D38 D(11,12,13,16) 179.8276 -DE/DX = 0.0 ! ! D39 D(17,12,13,14) -179.9303 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) -0.3508 -DE/DX = 0.0 ! ! D41 D(11,12,17,18) 179.6837 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) -0.3517 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) -0.1421 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) 179.8225 -DE/DX = 0.0 ! ! D45 D(12,13,14,9) -0.19 -DE/DX = 0.0 ! ! D46 D(12,13,14,15) 178.6947 -DE/DX = 0.0 ! ! D47 D(16,13,14,9) -179.7603 -DE/DX = 0.0 ! ! D48 D(16,13,14,15) -0.8755 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107042 0.001227 0.013645 2 6 0 0.033717 -0.041050 1.376767 3 8 0 1.343671 -0.040876 1.730973 4 6 0 2.067576 0.005205 0.573866 5 6 0 1.241547 0.026203 -0.502605 6 1 0 1.542344 0.083546 -1.539123 7 1 0 3.139852 0.023890 0.693340 8 1 0 -0.670816 -0.106184 2.191780 9 6 0 -1.360173 0.004970 -0.748822 10 6 0 -2.565853 0.439596 -0.163634 11 6 0 -3.756449 0.430830 -0.877794 12 6 0 -3.744487 -0.006974 -2.202108 13 6 0 -2.569951 -0.435612 -2.818063 14 6 0 -1.387824 -0.428608 -2.087681 15 1 0 -0.474735 -0.781649 -2.556443 16 1 0 -2.599269 -0.771460 -3.847276 17 7 0 -4.996900 -0.012680 -2.965512 18 8 0 -4.954203 -0.398978 -4.134482 19 8 0 -6.018871 0.368610 -2.392914 20 1 0 -4.686465 0.765663 -0.435228 21 1 0 -2.564377 0.808576 0.857460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371022 0.000000 3 O 2.248456 1.356998 0.000000 4 C 2.245623 2.187093 1.365671 0.000000 5 C 1.444240 2.235043 2.236918 1.357039 0.000000 6 H 2.266790 3.285407 3.278487 2.178699 1.080804 7 H 3.317351 3.181096 2.075366 1.079074 2.243625 8 H 2.252477 1.079284 2.067551 3.182585 3.306716 9 C 1.466870 2.542277 3.669094 3.674093 2.613430 10 C 2.503867 3.059676 4.370900 4.711822 3.844748 11 C 3.781190 4.435208 5.747991 6.017287 5.028365 12 C 4.259183 5.204261 6.431145 6.440982 5.267821 13 C 3.778270 4.952915 6.013816 5.762478 4.483540 14 C 2.498146 3.764755 4.711000 4.383129 3.103693 15 H 2.711724 4.034495 4.715642 4.108688 2.795800 16 H 4.659931 5.895485 6.870036 6.475272 5.155091 17 N 5.725931 6.645547 7.890539 7.901540 6.707133 18 O 6.392347 7.441863 8.613653 8.463881 7.194347 19 O 6.393451 7.142278 8.448737 8.621164 7.510271 20 H 4.664437 5.119983 6.457978 6.871218 5.974334 21 H 2.720723 2.782379 4.093584 4.709651 4.116666 6 7 8 9 10 6 H 0.000000 7 H 2.745812 0.000000 8 H 4.342087 4.096759 0.000000 9 C 3.009211 4.725506 3.022368 0.000000 10 C 4.346956 5.784660 3.071973 1.408904 0.000000 11 C 5.351184 7.084704 4.385408 2.437239 1.388387 12 C 5.329008 7.468513 5.363166 2.792336 2.396660 13 C 4.337763 6.718850 5.367846 2.437096 2.794995 14 C 3.024749 5.332793 4.351074 1.407586 2.417330 15 H 2.419114 4.926989 4.800034 2.161079 3.404372 16 H 4.817839 7.361202 6.374302 3.426168 3.877756 17 N 6.693695 8.921618 6.732118 4.259086 3.736986 18 O 7.012406 9.434003 7.645569 4.954082 4.709040 19 O 7.614604 9.670884 7.060208 4.953660 4.110725 20 H 6.362541 7.941986 4.877164 3.426546 2.162656 21 H 4.809827 5.760286 2.490536 2.162414 1.085718 11 12 13 14 15 11 C 0.000000 12 C 1.394856 0.000000 13 C 2.433751 1.393795 0.000000 14 C 2.795146 2.396816 1.389579 0.000000 15 H 3.880414 3.378898 2.139654 1.085407 0.000000 16 H 3.406228 2.145353 1.083021 2.163636 2.485961 17 N 2.468600 1.466751 2.467933 3.737514 4.605283 18 O 3.567802 2.313255 2.723777 4.112096 4.764691 19 O 2.723603 2.313070 3.566871 4.709067 5.664563 20 H 1.083009 2.146196 3.405965 3.877875 4.963104 21 H 2.138886 3.379162 3.880400 3.404226 4.306989 16 17 18 19 20 16 H 0.000000 17 N 2.664936 0.000000 18 O 2.401446 1.231884 0.000000 19 O 3.886978 1.231939 2.180772 0.000000 20 H 4.284998 2.665431 3.887486 2.401144 0.000000 21 H 4.963092 4.605079 5.664710 4.763616 2.485185 21 21 H 0.000000 Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.157436 0.002165 0.008750 2 6 0 2.987291 -1.045117 -0.298241 3 8 0 4.290119 -0.677038 -0.205504 4 6 0 4.305757 0.635310 0.172065 5 6 0 3.040066 1.104438 0.311714 6 1 0 2.757244 2.100561 0.621369 7 1 0 5.283451 1.073227 0.301457 8 1 0 2.810089 -2.059783 -0.620589 9 6 0 0.690572 -0.000140 0.012044 10 6 0 -0.034151 -1.199435 0.158592 11 6 0 -1.422474 -1.207113 0.147635 12 6 0 -2.101738 0.002238 0.000355 13 6 0 -1.419625 1.209824 -0.137933 14 6 0 -0.030087 1.200223 -0.133140 15 1 0 0.505441 2.135489 -0.261963 16 1 0 -1.980496 2.129122 -0.253033 17 7 0 -3.568478 0.003377 -0.005229 18 8 0 -4.140625 1.087059 -0.131007 19 8 0 -4.142907 -1.079730 0.115542 20 1 0 -1.986092 -2.124794 0.262106 21 1 0 0.498723 -2.134150 0.303977 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7898199 0.3003177 0.2728644 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23480 -19.17692 -19.17690 -14.56853 -10.25635 Alpha occ. eigenvalues -- -10.25361 -10.25135 -10.23365 -10.22069 -10.22064 Alpha occ. eigenvalues -- -10.21684 -10.21632 -10.21536 -10.20516 -1.21975 Alpha occ. eigenvalues -- -1.12800 -1.04668 -0.89447 -0.83928 -0.79579 Alpha occ. eigenvalues -- -0.77579 -0.76296 -0.70535 -0.64099 -0.61982 Alpha occ. eigenvalues -- -0.59402 -0.58317 -0.56648 -0.54580 -0.52791 Alpha occ. eigenvalues -- -0.50928 -0.48522 -0.47544 -0.46594 -0.46155 Alpha occ. eigenvalues -- -0.45551 -0.44790 -0.42274 -0.40069 -0.39128 Alpha occ. eigenvalues -- -0.38548 -0.36698 -0.31990 -0.30623 -0.30426 Alpha occ. eigenvalues -- -0.28722 -0.27873 -0.26920 -0.23679 Alpha virt. eigenvalues -- -0.08938 -0.02789 -0.01867 0.00996 0.07371 Alpha virt. eigenvalues -- 0.07899 0.10210 0.10757 0.13225 0.14475 Alpha virt. eigenvalues -- 0.15298 0.15634 0.17362 0.18083 0.20052 Alpha virt. eigenvalues -- 0.20674 0.24882 0.26882 0.27103 0.27807 Alpha virt. eigenvalues -- 0.31017 0.32284 0.36157 0.38349 0.40365 Alpha virt. eigenvalues -- 0.43952 0.47832 0.48858 0.49321 0.51339 Alpha virt. eigenvalues -- 0.52185 0.52825 0.54389 0.54483 0.55324 Alpha virt. eigenvalues -- 0.55914 0.56117 0.56830 0.58312 0.59093 Alpha virt. eigenvalues -- 0.59889 0.60674 0.61722 0.64036 0.64622 Alpha virt. eigenvalues -- 0.66274 0.67347 0.70666 0.73267 0.74051 Alpha virt. eigenvalues -- 0.76864 0.77156 0.78695 0.79921 0.81176 Alpha virt. eigenvalues -- 0.81959 0.83119 0.83529 0.85207 0.86943 Alpha virt. eigenvalues -- 0.90401 0.91727 0.93162 0.94437 0.95059 Alpha virt. eigenvalues -- 0.95839 0.97640 0.98729 0.99719 1.00071 Alpha virt. eigenvalues -- 1.00983 1.01645 1.03343 1.09744 1.10688 Alpha virt. eigenvalues -- 1.11935 1.15476 1.16384 1.16982 1.20764 Alpha virt. eigenvalues -- 1.22088 1.26787 1.28057 1.33357 1.34598 Alpha virt. eigenvalues -- 1.35036 1.36349 1.39083 1.41660 1.42353 Alpha virt. eigenvalues -- 1.42958 1.45039 1.45652 1.47102 1.48356 Alpha virt. eigenvalues -- 1.50248 1.51950 1.54573 1.55207 1.60885 Alpha virt. eigenvalues -- 1.68666 1.69349 1.71189 1.74020 1.77165 Alpha virt. eigenvalues -- 1.78155 1.79681 1.81049 1.81434 1.82920 Alpha virt. eigenvalues -- 1.87170 1.88298 1.92088 1.93675 1.95087 Alpha virt. eigenvalues -- 1.95664 2.02553 2.03057 2.04726 2.06967 Alpha virt. eigenvalues -- 2.09759 2.10959 2.12193 2.13175 2.13857 Alpha virt. eigenvalues -- 2.17030 2.17622 2.19345 2.22751 2.24638 Alpha virt. eigenvalues -- 2.26067 2.27474 2.28502 2.31419 2.37295 Alpha virt. eigenvalues -- 2.39708 2.45115 2.48069 2.51846 2.53753 Alpha virt. eigenvalues -- 2.56323 2.58916 2.59920 2.62986 2.63923 Alpha virt. eigenvalues -- 2.69340 2.70995 2.72766 2.75927 2.77310 Alpha virt. eigenvalues -- 2.79762 2.86156 2.89556 2.90971 2.91448 Alpha virt. eigenvalues -- 2.99894 3.04269 3.10265 3.14083 3.23587 Alpha virt. eigenvalues -- 3.42766 3.72661 3.91186 3.94710 3.97610 Alpha virt. eigenvalues -- 4.06232 4.09226 4.10690 4.13349 4.20076 Alpha virt. eigenvalues -- 4.27813 4.30292 4.34985 4.53195 4.73962 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.849314 0.532962 -0.036781 -0.025472 0.483704 -0.028873 2 C 0.532962 4.998115 0.300946 -0.126394 -0.084133 0.007817 3 O -0.036781 0.300946 7.936841 0.318719 -0.058560 0.002959 4 C -0.025472 -0.126394 0.318719 4.849626 0.557598 -0.040088 5 C 0.483704 -0.084133 -0.058560 0.557598 5.027204 0.355720 6 H -0.028873 0.007817 0.002959 -0.040088 0.355720 0.553572 7 H 0.001355 0.006340 -0.037985 0.374321 -0.039130 -0.000038 8 H -0.037224 0.368656 -0.037533 0.004991 0.004883 -0.000105 9 C 0.353465 -0.047768 0.004204 0.008711 -0.044791 -0.006981 10 C -0.047152 -0.015581 0.000006 -0.000156 0.006430 -0.000121 11 C 0.006337 0.000136 -0.000001 0.000003 -0.000168 0.000001 12 C 0.000442 0.000020 0.000000 0.000000 0.000006 0.000000 13 C 0.006048 -0.000179 0.000000 -0.000002 0.000256 0.000013 14 C -0.045060 0.006776 -0.000067 0.000131 -0.013242 0.002687 15 H -0.011446 0.000004 -0.000004 -0.000027 0.005725 0.002395 16 H -0.000121 0.000001 -0.000000 -0.000000 -0.000004 -0.000001 17 N -0.000001 -0.000000 0.000000 0.000000 -0.000000 -0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H -0.000121 -0.000006 -0.000000 -0.000000 0.000001 0.000000 21 H -0.011492 0.006487 -0.000039 -0.000007 -0.000072 -0.000002 7 8 9 10 11 12 1 C 0.001355 -0.037224 0.353465 -0.047152 0.006337 0.000442 2 C 0.006340 0.368656 -0.047768 -0.015581 0.000136 0.000020 3 O -0.037985 -0.037533 0.004204 0.000006 -0.000001 0.000000 4 C 0.374321 0.004991 0.008711 -0.000156 0.000003 0.000000 5 C -0.039130 0.004883 -0.044791 0.006430 -0.000168 0.000006 6 H -0.000038 -0.000105 -0.006981 -0.000121 0.000001 0.000000 7 H 0.527275 -0.000143 -0.000131 0.000001 -0.000000 -0.000000 8 H -0.000143 0.527845 -0.003032 0.002469 -0.000022 0.000001 9 C -0.000131 -0.003032 4.702546 0.511397 -0.018334 -0.029911 10 C 0.000001 0.002469 0.511397 5.072126 0.458171 -0.021815 11 C -0.000000 -0.000022 -0.018334 0.458171 5.064754 0.493528 12 C -0.000000 0.000001 -0.029911 -0.021815 0.493528 4.874552 13 C 0.000000 0.000003 -0.016962 -0.043201 -0.087386 0.494837 14 C -0.000001 -0.000116 0.505606 -0.060582 -0.042496 -0.021713 15 H 0.000001 0.000001 -0.036967 0.006131 0.000375 0.003215 16 H 0.000000 0.000000 0.002764 0.000173 0.005961 -0.026597 17 N -0.000000 -0.000000 -0.000013 0.004208 -0.040744 0.174929 18 O 0.000000 0.000000 -0.000007 -0.000033 0.007162 -0.098929 19 O -0.000000 0.000000 -0.000007 0.001180 0.001977 -0.098925 20 H 0.000000 -0.000000 0.002759 -0.034580 0.345258 -0.026525 21 H 0.000000 0.001930 -0.037141 0.352649 -0.039770 0.003201 13 14 15 16 17 18 1 C 0.006048 -0.045060 -0.011446 -0.000121 -0.000001 0.000000 2 C -0.000179 0.006776 0.000004 0.000001 -0.000000 0.000000 3 O 0.000000 -0.000067 -0.000004 -0.000000 0.000000 0.000000 4 C -0.000002 0.000131 -0.000027 -0.000000 0.000000 0.000000 5 C 0.000256 -0.013242 0.005725 -0.000004 -0.000000 0.000000 6 H 0.000013 0.002687 0.002395 -0.000001 -0.000000 0.000000 7 H 0.000000 -0.000001 0.000001 0.000000 -0.000000 0.000000 8 H 0.000003 -0.000116 0.000001 0.000000 -0.000000 0.000000 9 C -0.016962 0.505606 -0.036967 0.002764 -0.000013 -0.000007 10 C -0.043201 -0.060582 0.006131 0.000173 0.004208 -0.000033 11 C -0.087386 -0.042496 0.000375 0.005961 -0.040744 0.007162 12 C 0.494837 -0.021713 0.003215 -0.026597 0.174929 -0.098929 13 C 5.061690 0.459421 -0.040777 0.345572 -0.040734 0.001956 14 C 0.459421 5.069962 0.354388 -0.034885 0.004149 0.001181 15 H -0.040777 0.354388 0.575325 -0.004556 -0.000074 -0.000001 16 H 0.345572 -0.034885 -0.004556 0.522186 -0.012077 0.018018 17 N -0.040734 0.004149 -0.000074 -0.012077 5.954985 0.295871 18 O 0.001956 0.001181 -0.000001 0.018018 0.295871 8.277325 19 O 0.007177 -0.000032 0.000001 0.000162 0.295858 -0.104090 20 H 0.005971 0.000172 0.000014 -0.000142 -0.012057 0.000161 21 H 0.000373 0.006204 -0.000157 0.000015 -0.000074 0.000001 19 20 21 1 C 0.000000 -0.000121 -0.011492 2 C 0.000000 -0.000006 0.006487 3 O 0.000000 -0.000000 -0.000039 4 C 0.000000 -0.000000 -0.000007 5 C 0.000000 0.000001 -0.000072 6 H 0.000000 0.000000 -0.000002 7 H -0.000000 0.000000 0.000000 8 H 0.000000 -0.000000 0.001930 9 C -0.000007 0.002759 -0.037141 10 C 0.001180 -0.034580 0.352649 11 C 0.001977 0.345258 -0.039770 12 C -0.098925 -0.026525 0.003201 13 C 0.007177 0.005971 0.000373 14 C -0.000032 0.000172 0.006204 15 H 0.000001 0.000014 -0.000157 16 H 0.000162 -0.000142 0.000015 17 N 0.295858 -0.012057 -0.000074 18 O -0.104090 0.000161 0.000001 19 O 8.277302 0.018006 -0.000000 20 H 0.018006 0.522135 -0.004621 21 H -0.000000 -0.004621 0.578272 Mulliken charges: 1 1 C 0.010116 2 C 0.045803 3 O -0.392705 4 C 0.078048 5 C -0.201425 6 H 0.151043 7 H 0.168134 8 H 0.167396 9 C 0.150595 10 C -0.191720 11 C -0.154743 12 C 0.279682 13 C -0.154076 14 C -0.192481 15 H 0.146432 16 H 0.183531 17 N 0.375776 18 O -0.398616 19 O -0.398608 20 H 0.183575 21 H 0.144243 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010116 2 C 0.213199 3 O -0.392705 4 C 0.246182 5 C -0.050381 9 C 0.150595 10 C -0.047477 11 C 0.028832 12 C 0.279682 13 C 0.029456 14 C -0.046049 17 N 0.375776 18 O -0.398616 19 O -0.398608 Electronic spatial extent (au): = 3645.6808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1288 Y= 0.3720 Z= 0.1266 Tot= 5.1438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.1599 YY= -71.0164 ZZ= -79.9298 XY= 3.1606 XZ= 0.8537 YZ= 1.0780 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.7912 YY= 11.3523 ZZ= 2.4389 XY= 3.1606 XZ= 0.8537 YZ= 1.0780 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 120.5331 YYY= -4.1684 ZZZ= -1.6822 XYY= 11.2621 XXY= 19.7229 XXZ= 6.0041 XZZ= -13.6908 YZZ= -1.7123 YYZ= -0.1803 XYZ= 3.6962 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4277.3981 YYYY= -485.5149 ZZZZ= -93.4676 XXXY= 111.9015 XXXZ= 31.1432 YYYX= -15.0608 YYYZ= 2.9165 ZZZX= -5.9172 ZZZY= 0.1814 XXYY= -751.9575 XXZZ= -670.7659 YYZZ= -107.4977 XXYZ= 20.5420 YYXZ= -0.3331 ZZXY= -6.8093 N-N= 7.963032592562D+02 E-N=-3.143383899906D+03 KE= 6.595414533936D+02 B after Tr= -0.035359 0.007376 0.017423 Rot= 1.000000 0.000101 0.000686 -0.000588 Ang= 0.10 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,4,B6,5,A5,1,D4,0 H,2,B7,1,A6,5,D5,0 C,1,B8,2,A7,3,D6,0 C,9,B9,1,A8,2,D7,0 C,10,B10,9,A9,1,D8,0 C,11,B11,10,A10,9,D9,0 C,12,B12,11,A11,10,D10,0 C,9,B13,10,A12,11,D11,0 H,14,B14,9,A13,10,D12,0 H,13,B15,14,A14,9,D13,0 N,12,B16,13,A15,14,D14,0 O,17,B17,12,A16,13,D15,0 O,17,B18,12,A17,13,D16,0 H,11,B19,12,A18,13,D17,0 H,10,B20,9,A19,14,D18,0 Variables: B1=1.37102243 B2=1.3569978 B3=1.36567113 B4=1.35703925 B5=1.08080352 B6=1.07907356 B7=1.07928444 B8=1.46686974 B9=1.40890378 B10=1.38838737 B11=1.39485603 B12=1.39379517 B13=1.4075859 B14=1.08540692 B15=1.08302057 B16=1.46675054 B17=1.23188444 B18=1.23193933 B19=1.08300866 B20=1.08571755 A1=111.01551378 A2=106.89043197 A3=110.48564476 A4=126.31051733 A5=133.82238338 A6=133.28542405 A7=127.19878666 A8=121.06140609 A9=121.21494654 A10=118.88114945 A11=121.55584648 A12=118.24748243 A13=119.63374233 A14=121.60715882 A15=119.23144917 A16=117.74367485 A17=117.72453933 A18=119.49724719 A19=119.62376309 D1=0.12282474 D2=-0.35543856 D3=178.61025879 D4=-179.07026086 D5=-177.4616543 D6=179.52883647 D7=23.12099544 D8=-179.29389919 D9=-0.58718072 D10=0.13603042 D11=0.63830577 D12=-179.12165798 D13=-179.76028147 D14=-179.93030474 D15=-0.14210479 D16=179.82249153 D17=179.41606221 D18=-178.05296707 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C10H7N1O3\BESSELMAN\22-Apr-2 021\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C10H7O3N\\0,1\C,- 0.1070416422,0.0012271444,0.0136451351\C,0.0337165168,-0.0410498738,1. 376767396\O,1.3436713121,-0.0408762652,1.7309727383\C,2.0675759205,0.0 052050688,0.5738658861\C,1.2415467825,0.0262034301,-0.5026054179\H,1.5 423440313,0.0835463535,-1.5391231716\H,3.1398523021,0.0238897634,0.693 3397185\H,-0.6708161185,-0.1061844666,2.1917803798\C,-1.3601725521,0.0 049696025,-0.7488217433\C,-2.5658529467,0.4395963568,-0.1636344055\C,- 3.7564491102,0.430829612,-0.8777936328\C,-3.7444866954,-0.0069735737,- 2.2021080273\C,-2.5699511832,-0.4356119439,-2.8180629387\C,-1.38782441 92,-0.4286081971,-2.0876808643\H,-0.4747349555,-0.7816494949,-2.556442 6985\H,-2.5992693995,-0.7714597497,-3.8472763503\N,-4.9968999146,-0.01 26803713,-2.9655120599\O,-4.9542033493,-0.3989779531,-4.1344818871\O,- 6.0188706471,0.3686099485,-2.3929144522\H,-4.686465371,0.7656628938,-0 .4352281725\H,-2.5643768861,0.8085756101,0.8574604644\\Version=ES64L-G 16RevC.01\State=1-A\HF=-665.582013\RMSD=3.438e-09\RMSF=6.431e-06\Dipol e=1.8030075,0.0126101,0.9189737\Quadrupole=-3.0270025,1.828358,1.19864 44,-0.4123458,-9.4170566,0.7574355\PG=C01 [X(C10H7N1O3)]\\@ The archive entry for this job was punched. Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 1 hours 7 minutes 46.5 seconds. Elapsed time: 0 days 0 hours 5 minutes 42.3 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 22 12:12:38 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=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-13362/608481/Gau-15054.chk" -------- C10H7O3N -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1070416422,0.0012271444,0.0136451351 C,0,0.0337165168,-0.0410498738,1.376767396 O,0,1.3436713121,-0.0408762652,1.7309727383 C,0,2.0675759205,0.0052050688,0.5738658861 C,0,1.2415467825,0.0262034301,-0.5026054179 H,0,1.5423440313,0.0835463535,-1.5391231716 H,0,3.1398523021,0.0238897634,0.6933397185 H,0,-0.6708161185,-0.1061844666,2.1917803798 C,0,-1.3601725521,0.0049696025,-0.7488217433 C,0,-2.5658529467,0.4395963568,-0.1636344055 C,0,-3.7564491102,0.430829612,-0.8777936328 C,0,-3.7444866954,-0.0069735737,-2.2021080273 C,0,-2.5699511832,-0.4356119439,-2.8180629387 C,0,-1.3878244192,-0.4286081971,-2.0876808643 H,0,-0.4747349555,-0.7816494949,-2.5564426985 H,0,-2.5992693995,-0.7714597497,-3.8472763503 N,0,-4.9968999146,-0.0126803713,-2.9655120599 O,0,-4.9542033493,-0.3989779531,-4.1344818871 O,0,-6.0188706471,0.3686099485,-2.3929144522 H,0,-4.686465371,0.7656628938,-0.4352281725 H,0,-2.5643768861,0.8085756101,0.8574604644 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.371 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4442 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4669 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.357 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0793 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3657 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.357 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.0791 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.0808 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4089 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.4076 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3884 calculate D2E/DX2 analytically ! ! R13 R(10,21) 1.0857 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.3949 calculate D2E/DX2 analytically ! ! R15 R(11,20) 1.083 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3938 calculate D2E/DX2 analytically ! ! R17 R(12,17) 1.4668 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.3896 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.083 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0854 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.2319 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.2319 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 105.0737 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 127.1988 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 127.7244 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.0155 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 133.2854 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.6611 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 106.8904 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 110.4856 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 115.6904 calculate D2E/DX2 analytically ! ! A10 A(5,4,7) 133.8224 calculate D2E/DX2 analytically ! ! A11 A(1,5,4) 106.533 calculate D2E/DX2 analytically ! ! A12 A(1,5,6) 127.1283 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 126.3105 calculate D2E/DX2 analytically ! ! A14 A(1,9,10) 121.0614 calculate D2E/DX2 analytically ! ! A15 A(1,9,14) 120.6911 calculate D2E/DX2 analytically ! ! A16 A(10,9,14) 118.2475 calculate D2E/DX2 analytically ! ! A17 A(9,10,11) 121.2149 calculate D2E/DX2 analytically ! ! A18 A(9,10,21) 119.6238 calculate D2E/DX2 analytically ! ! A19 A(11,10,21) 119.1486 calculate D2E/DX2 analytically ! ! A20 A(10,11,12) 118.8811 calculate D2E/DX2 analytically ! ! A21 A(10,11,20) 121.6176 calculate D2E/DX2 analytically ! ! A22 A(12,11,20) 119.4972 calculate D2E/DX2 analytically ! ! A23 A(11,12,13) 121.5558 calculate D2E/DX2 analytically ! ! A24 A(11,12,17) 119.2125 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 119.2314 calculate D2E/DX2 analytically ! ! A26 A(12,13,14) 118.8848 calculate D2E/DX2 analytically ! ! A27 A(12,13,16) 119.5067 calculate D2E/DX2 analytically ! ! A28 A(14,13,16) 121.6072 calculate D2E/DX2 analytically ! ! A29 A(9,14,13) 121.2126 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 119.6337 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 119.1444 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 117.7437 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 117.7245 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 124.5318 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.1364 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,8) -177.4617 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 179.5288 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 1.9308 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) -0.3441 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,6) -178.4987 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,4) -179.7323 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,6) 2.1131 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,10) 23.121 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,14) -156.8096 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,10) -157.6207 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,14) 22.4488 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.1228 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 178.1832 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.3554 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,7) 179.2493 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) 0.436 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,6) 178.6103 calculate D2E/DX2 analytically ! ! D19 D(7,4,5,1) -179.0703 calculate D2E/DX2 analytically ! ! D20 D(7,4,5,6) -0.8961 calculate D2E/DX2 analytically ! ! D21 D(1,9,10,11) -179.2939 calculate D2E/DX2 analytically ! ! D22 D(1,9,10,21) 2.0148 calculate D2E/DX2 analytically ! ! D23 D(14,9,10,11) 0.6383 calculate D2E/DX2 analytically ! ! D24 D(14,9,10,21) -178.053 calculate D2E/DX2 analytically ! ! D25 D(1,9,14,13) 179.6902 calculate D2E/DX2 analytically ! ! D26 D(1,9,14,15) 0.8108 calculate D2E/DX2 analytically ! ! D27 D(10,9,14,13) -0.2423 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) -179.1217 calculate D2E/DX2 analytically ! ! D29 D(9,10,11,12) -0.5872 calculate D2E/DX2 analytically ! ! D30 D(9,10,11,20) -179.8513 calculate D2E/DX2 analytically ! ! D31 D(21,10,11,12) 178.1102 calculate D2E/DX2 analytically ! ! D32 D(21,10,11,20) -1.1539 calculate D2E/DX2 analytically ! ! D33 D(10,11,12,13) 0.136 calculate D2E/DX2 analytically ! ! D34 D(10,11,12,17) -179.6855 calculate D2E/DX2 analytically ! ! D35 D(20,11,12,13) 179.4161 calculate D2E/DX2 analytically ! ! D36 D(20,11,12,17) -0.4055 calculate D2E/DX2 analytically ! ! D37 D(11,12,13,14) 0.2482 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,16) 179.8276 calculate D2E/DX2 analytically ! ! D39 D(17,12,13,14) -179.9303 calculate D2E/DX2 analytically ! ! D40 D(17,12,13,16) -0.3508 calculate D2E/DX2 analytically ! ! D41 D(11,12,17,18) 179.6837 calculate D2E/DX2 analytically ! ! D42 D(11,12,17,19) -0.3517 calculate D2E/DX2 analytically ! ! D43 D(13,12,17,18) -0.1421 calculate D2E/DX2 analytically ! ! D44 D(13,12,17,19) 179.8225 calculate D2E/DX2 analytically ! ! D45 D(12,13,14,9) -0.19 calculate D2E/DX2 analytically ! ! D46 D(12,13,14,15) 178.6947 calculate D2E/DX2 analytically ! ! D47 D(16,13,14,9) -179.7603 calculate D2E/DX2 analytically ! ! D48 D(16,13,14,15) -0.8755 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 -0.107042 0.001227 0.013645 2 6 0 0.033717 -0.041050 1.376767 3 8 0 1.343671 -0.040876 1.730973 4 6 0 2.067576 0.005205 0.573866 5 6 0 1.241547 0.026203 -0.502605 6 1 0 1.542344 0.083546 -1.539123 7 1 0 3.139852 0.023890 0.693340 8 1 0 -0.670816 -0.106184 2.191780 9 6 0 -1.360173 0.004970 -0.748822 10 6 0 -2.565853 0.439596 -0.163634 11 6 0 -3.756449 0.430830 -0.877794 12 6 0 -3.744487 -0.006974 -2.202108 13 6 0 -2.569951 -0.435612 -2.818063 14 6 0 -1.387824 -0.428608 -2.087681 15 1 0 -0.474735 -0.781649 -2.556443 16 1 0 -2.599269 -0.771460 -3.847276 17 7 0 -4.996900 -0.012680 -2.965512 18 8 0 -4.954203 -0.398978 -4.134482 19 8 0 -6.018871 0.368610 -2.392914 20 1 0 -4.686465 0.765663 -0.435228 21 1 0 -2.564377 0.808576 0.857460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371022 0.000000 3 O 2.248456 1.356998 0.000000 4 C 2.245623 2.187093 1.365671 0.000000 5 C 1.444240 2.235043 2.236918 1.357039 0.000000 6 H 2.266790 3.285407 3.278487 2.178699 1.080804 7 H 3.317351 3.181096 2.075366 1.079074 2.243625 8 H 2.252477 1.079284 2.067551 3.182585 3.306716 9 C 1.466870 2.542277 3.669094 3.674093 2.613430 10 C 2.503867 3.059676 4.370900 4.711822 3.844748 11 C 3.781190 4.435208 5.747991 6.017287 5.028365 12 C 4.259183 5.204261 6.431145 6.440982 5.267821 13 C 3.778270 4.952915 6.013816 5.762478 4.483540 14 C 2.498146 3.764755 4.711000 4.383129 3.103693 15 H 2.711724 4.034495 4.715642 4.108688 2.795800 16 H 4.659931 5.895485 6.870036 6.475272 5.155091 17 N 5.725931 6.645547 7.890539 7.901540 6.707133 18 O 6.392347 7.441863 8.613653 8.463881 7.194347 19 O 6.393451 7.142278 8.448737 8.621164 7.510271 20 H 4.664437 5.119983 6.457978 6.871218 5.974334 21 H 2.720723 2.782379 4.093584 4.709651 4.116666 6 7 8 9 10 6 H 0.000000 7 H 2.745812 0.000000 8 H 4.342087 4.096759 0.000000 9 C 3.009211 4.725506 3.022368 0.000000 10 C 4.346956 5.784660 3.071973 1.408904 0.000000 11 C 5.351184 7.084704 4.385408 2.437239 1.388387 12 C 5.329008 7.468513 5.363166 2.792336 2.396660 13 C 4.337763 6.718850 5.367846 2.437096 2.794995 14 C 3.024749 5.332793 4.351074 1.407586 2.417330 15 H 2.419114 4.926989 4.800034 2.161079 3.404372 16 H 4.817839 7.361202 6.374302 3.426168 3.877756 17 N 6.693695 8.921618 6.732118 4.259086 3.736986 18 O 7.012406 9.434003 7.645569 4.954082 4.709040 19 O 7.614604 9.670884 7.060208 4.953660 4.110725 20 H 6.362541 7.941986 4.877164 3.426546 2.162656 21 H 4.809827 5.760286 2.490536 2.162414 1.085718 11 12 13 14 15 11 C 0.000000 12 C 1.394856 0.000000 13 C 2.433751 1.393795 0.000000 14 C 2.795146 2.396816 1.389579 0.000000 15 H 3.880414 3.378898 2.139654 1.085407 0.000000 16 H 3.406228 2.145353 1.083021 2.163636 2.485961 17 N 2.468600 1.466751 2.467933 3.737514 4.605283 18 O 3.567802 2.313255 2.723777 4.112096 4.764691 19 O 2.723603 2.313070 3.566871 4.709067 5.664563 20 H 1.083009 2.146196 3.405965 3.877875 4.963104 21 H 2.138886 3.379162 3.880400 3.404226 4.306989 16 17 18 19 20 16 H 0.000000 17 N 2.664936 0.000000 18 O 2.401446 1.231884 0.000000 19 O 3.886978 1.231939 2.180772 0.000000 20 H 4.284998 2.665431 3.887486 2.401144 0.000000 21 H 4.963092 4.605079 5.664710 4.763616 2.485185 21 21 H 0.000000 Stoichiometry C10H7NO3 Framework group C1[X(C10H7NO3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.157436 0.002165 0.008750 2 6 0 2.987291 -1.045117 -0.298241 3 8 0 4.290119 -0.677038 -0.205504 4 6 0 4.305757 0.635310 0.172065 5 6 0 3.040066 1.104438 0.311714 6 1 0 2.757244 2.100561 0.621369 7 1 0 5.283451 1.073227 0.301457 8 1 0 2.810089 -2.059783 -0.620589 9 6 0 0.690572 -0.000140 0.012044 10 6 0 -0.034151 -1.199435 0.158592 11 6 0 -1.422474 -1.207113 0.147635 12 6 0 -2.101738 0.002238 0.000355 13 6 0 -1.419625 1.209824 -0.137933 14 6 0 -0.030087 1.200223 -0.133140 15 1 0 0.505441 2.135489 -0.261963 16 1 0 -1.980496 2.129122 -0.253033 17 7 0 -3.568478 0.003377 -0.005229 18 8 0 -4.140625 1.087059 -0.131007 19 8 0 -4.142907 -1.079730 0.115542 20 1 0 -1.986092 -2.124794 0.262106 21 1 0 0.498723 -2.134150 0.303977 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7898199 0.3003177 0.2728644 Standard basis: 6-31G(d) (6D, 7F) There are 224 symmetry adapted cartesian basis functions of A symmetry. There are 224 symmetry adapted basis functions of A symmetry. 224 basis functions, 420 primitive gaussians, 224 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 796.3032592562 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 224 RedAO= T EigKep= 4.02D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Initial guess from the checkpoint file: "/scratch/webmo-13362/608481/Gau-15054.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) = -665.582013049 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 224 NBasis= 224 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 224 NOA= 49 NOB= 49 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.11148085D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 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=330178715. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.30D-14 1.52D-09 XBig12= 3.25D+02 1.24D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.30D-14 1.52D-09 XBig12= 8.51D+01 3.33D+00. 63 vectors produced by pass 2 Test12= 1.30D-14 1.52D-09 XBig12= 6.46D-01 1.64D-01. 63 vectors produced by pass 3 Test12= 1.30D-14 1.52D-09 XBig12= 3.51D-03 1.64D-02. 63 vectors produced by pass 4 Test12= 1.30D-14 1.52D-09 XBig12= 1.04D-05 4.82D-04. 59 vectors produced by pass 5 Test12= 1.30D-14 1.52D-09 XBig12= 1.09D-08 1.59D-05. 12 vectors produced by pass 6 Test12= 1.30D-14 1.52D-09 XBig12= 9.31D-12 3.14D-07. 2 vectors produced by pass 7 Test12= 1.30D-14 1.52D-09 XBig12= 6.93D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 388 with 66 vectors. Isotropic polarizability for W= 0.000000 123.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23480 -19.17692 -19.17690 -14.56853 -10.25635 Alpha occ. eigenvalues -- -10.25361 -10.25135 -10.23365 -10.22069 -10.22063 Alpha occ. eigenvalues -- -10.21684 -10.21632 -10.21536 -10.20516 -1.21975 Alpha occ. eigenvalues -- -1.12800 -1.04668 -0.89447 -0.83928 -0.79579 Alpha occ. eigenvalues -- -0.77579 -0.76296 -0.70535 -0.64099 -0.61982 Alpha occ. eigenvalues -- -0.59402 -0.58317 -0.56648 -0.54580 -0.52791 Alpha occ. eigenvalues -- -0.50928 -0.48522 -0.47544 -0.46594 -0.46155 Alpha occ. eigenvalues -- -0.45551 -0.44790 -0.42274 -0.40069 -0.39128 Alpha occ. eigenvalues -- -0.38548 -0.36698 -0.31990 -0.30623 -0.30426 Alpha occ. eigenvalues -- -0.28722 -0.27873 -0.26920 -0.23679 Alpha virt. eigenvalues -- -0.08938 -0.02789 -0.01867 0.00996 0.07371 Alpha virt. eigenvalues -- 0.07899 0.10210 0.10757 0.13225 0.14475 Alpha virt. eigenvalues -- 0.15298 0.15634 0.17362 0.18083 0.20052 Alpha virt. eigenvalues -- 0.20674 0.24882 0.26882 0.27103 0.27807 Alpha virt. eigenvalues -- 0.31017 0.32284 0.36157 0.38349 0.40365 Alpha virt. eigenvalues -- 0.43952 0.47832 0.48858 0.49321 0.51339 Alpha virt. eigenvalues -- 0.52185 0.52825 0.54389 0.54483 0.55324 Alpha virt. eigenvalues -- 0.55914 0.56117 0.56830 0.58312 0.59093 Alpha virt. eigenvalues -- 0.59889 0.60674 0.61722 0.64036 0.64622 Alpha virt. eigenvalues -- 0.66274 0.67347 0.70666 0.73267 0.74051 Alpha virt. eigenvalues -- 0.76864 0.77156 0.78695 0.79921 0.81176 Alpha virt. eigenvalues -- 0.81959 0.83119 0.83529 0.85207 0.86943 Alpha virt. eigenvalues -- 0.90401 0.91727 0.93162 0.94437 0.95059 Alpha virt. eigenvalues -- 0.95839 0.97640 0.98729 0.99719 1.00071 Alpha virt. eigenvalues -- 1.00983 1.01645 1.03343 1.09744 1.10688 Alpha virt. eigenvalues -- 1.11935 1.15476 1.16384 1.16982 1.20764 Alpha virt. eigenvalues -- 1.22088 1.26787 1.28057 1.33357 1.34598 Alpha virt. eigenvalues -- 1.35036 1.36349 1.39083 1.41660 1.42353 Alpha virt. eigenvalues -- 1.42958 1.45039 1.45652 1.47102 1.48356 Alpha virt. eigenvalues -- 1.50248 1.51950 1.54573 1.55207 1.60885 Alpha virt. eigenvalues -- 1.68666 1.69349 1.71189 1.74020 1.77165 Alpha virt. eigenvalues -- 1.78155 1.79681 1.81049 1.81434 1.82920 Alpha virt. eigenvalues -- 1.87170 1.88298 1.92088 1.93675 1.95087 Alpha virt. eigenvalues -- 1.95664 2.02553 2.03057 2.04726 2.06967 Alpha virt. eigenvalues -- 2.09759 2.10959 2.12193 2.13175 2.13857 Alpha virt. eigenvalues -- 2.17030 2.17622 2.19345 2.22751 2.24638 Alpha virt. eigenvalues -- 2.26067 2.27474 2.28502 2.31419 2.37295 Alpha virt. eigenvalues -- 2.39708 2.45115 2.48069 2.51846 2.53753 Alpha virt. eigenvalues -- 2.56323 2.58916 2.59920 2.62986 2.63923 Alpha virt. eigenvalues -- 2.69340 2.70995 2.72766 2.75927 2.77310 Alpha virt. eigenvalues -- 2.79762 2.86156 2.89556 2.90971 2.91448 Alpha virt. eigenvalues -- 2.99894 3.04269 3.10265 3.14083 3.23587 Alpha virt. eigenvalues -- 3.42766 3.72661 3.91186 3.94710 3.97610 Alpha virt. eigenvalues -- 4.06232 4.09226 4.10690 4.13349 4.20076 Alpha virt. eigenvalues -- 4.27813 4.30292 4.34985 4.53195 4.73962 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.849313 0.532962 -0.036781 -0.025472 0.483704 -0.028873 2 C 0.532962 4.998115 0.300946 -0.126394 -0.084133 0.007817 3 O -0.036781 0.300946 7.936841 0.318719 -0.058560 0.002959 4 C -0.025472 -0.126394 0.318719 4.849626 0.557598 -0.040088 5 C 0.483704 -0.084133 -0.058560 0.557598 5.027203 0.355720 6 H -0.028873 0.007817 0.002959 -0.040088 0.355720 0.553572 7 H 0.001355 0.006340 -0.037985 0.374321 -0.039130 -0.000038 8 H -0.037224 0.368656 -0.037533 0.004991 0.004883 -0.000105 9 C 0.353465 -0.047768 0.004204 0.008711 -0.044791 -0.006981 10 C -0.047152 -0.015581 0.000006 -0.000156 0.006430 -0.000121 11 C 0.006337 0.000136 -0.000001 0.000003 -0.000168 0.000001 12 C 0.000442 0.000020 0.000000 0.000000 0.000006 0.000000 13 C 0.006048 -0.000179 0.000000 -0.000002 0.000256 0.000013 14 C -0.045060 0.006776 -0.000067 0.000131 -0.013242 0.002687 15 H -0.011446 0.000004 -0.000004 -0.000027 0.005725 0.002395 16 H -0.000121 0.000001 -0.000000 -0.000000 -0.000004 -0.000001 17 N -0.000001 -0.000000 0.000000 0.000000 -0.000000 -0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H -0.000121 -0.000006 -0.000000 -0.000000 0.000001 0.000000 21 H -0.011492 0.006487 -0.000039 -0.000007 -0.000072 -0.000002 7 8 9 10 11 12 1 C 0.001355 -0.037224 0.353465 -0.047152 0.006337 0.000442 2 C 0.006340 0.368656 -0.047768 -0.015581 0.000136 0.000020 3 O -0.037985 -0.037533 0.004204 0.000006 -0.000001 0.000000 4 C 0.374321 0.004991 0.008711 -0.000156 0.000003 0.000000 5 C -0.039130 0.004883 -0.044791 0.006430 -0.000168 0.000006 6 H -0.000038 -0.000105 -0.006981 -0.000121 0.000001 0.000000 7 H 0.527275 -0.000143 -0.000131 0.000001 -0.000000 -0.000000 8 H -0.000143 0.527846 -0.003032 0.002469 -0.000022 0.000001 9 C -0.000131 -0.003032 4.702546 0.511397 -0.018334 -0.029911 10 C 0.000001 0.002469 0.511397 5.072126 0.458171 -0.021815 11 C -0.000000 -0.000022 -0.018334 0.458171 5.064754 0.493528 12 C -0.000000 0.000001 -0.029911 -0.021815 0.493528 4.874552 13 C 0.000000 0.000003 -0.016962 -0.043201 -0.087386 0.494837 14 C -0.000001 -0.000116 0.505606 -0.060582 -0.042496 -0.021713 15 H 0.000001 0.000001 -0.036967 0.006131 0.000375 0.003215 16 H 0.000000 0.000000 0.002764 0.000173 0.005961 -0.026597 17 N -0.000000 -0.000000 -0.000013 0.004208 -0.040744 0.174929 18 O 0.000000 0.000000 -0.000007 -0.000033 0.007162 -0.098928 19 O -0.000000 0.000000 -0.000007 0.001180 0.001977 -0.098925 20 H 0.000000 -0.000000 0.002759 -0.034580 0.345258 -0.026525 21 H 0.000000 0.001930 -0.037141 0.352649 -0.039770 0.003201 13 14 15 16 17 18 1 C 0.006048 -0.045060 -0.011446 -0.000121 -0.000001 0.000000 2 C -0.000179 0.006776 0.000004 0.000001 -0.000000 0.000000 3 O 0.000000 -0.000067 -0.000004 -0.000000 0.000000 0.000000 4 C -0.000002 0.000131 -0.000027 -0.000000 0.000000 0.000000 5 C 0.000256 -0.013242 0.005725 -0.000004 -0.000000 0.000000 6 H 0.000013 0.002687 0.002395 -0.000001 -0.000000 0.000000 7 H 0.000000 -0.000001 0.000001 0.000000 -0.000000 0.000000 8 H 0.000003 -0.000116 0.000001 0.000000 -0.000000 0.000000 9 C -0.016962 0.505606 -0.036967 0.002764 -0.000013 -0.000007 10 C -0.043201 -0.060582 0.006131 0.000173 0.004208 -0.000033 11 C -0.087386 -0.042496 0.000375 0.005961 -0.040744 0.007162 12 C 0.494837 -0.021713 0.003215 -0.026597 0.174929 -0.098928 13 C 5.061690 0.459421 -0.040777 0.345572 -0.040734 0.001956 14 C 0.459421 5.069963 0.354388 -0.034885 0.004149 0.001181 15 H -0.040777 0.354388 0.575325 -0.004556 -0.000074 -0.000001 16 H 0.345572 -0.034885 -0.004556 0.522186 -0.012077 0.018018 17 N -0.040734 0.004149 -0.000074 -0.012077 5.954986 0.295871 18 O 0.001956 0.001181 -0.000001 0.018018 0.295871 8.277325 19 O 0.007177 -0.000032 0.000001 0.000162 0.295858 -0.104090 20 H 0.005971 0.000172 0.000014 -0.000142 -0.012057 0.000161 21 H 0.000373 0.006204 -0.000157 0.000015 -0.000074 0.000001 19 20 21 1 C 0.000000 -0.000121 -0.011492 2 C 0.000000 -0.000006 0.006487 3 O 0.000000 -0.000000 -0.000039 4 C 0.000000 -0.000000 -0.000007 5 C 0.000000 0.000001 -0.000072 6 H 0.000000 0.000000 -0.000002 7 H -0.000000 0.000000 0.000000 8 H 0.000000 -0.000000 0.001930 9 C -0.000007 0.002759 -0.037141 10 C 0.001180 -0.034580 0.352649 11 C 0.001977 0.345258 -0.039770 12 C -0.098925 -0.026525 0.003201 13 C 0.007177 0.005971 0.000373 14 C -0.000032 0.000172 0.006204 15 H 0.000001 0.000014 -0.000157 16 H 0.000162 -0.000142 0.000015 17 N 0.295858 -0.012057 -0.000074 18 O -0.104090 0.000161 0.000001 19 O 8.277301 0.018006 -0.000000 20 H 0.018006 0.522135 -0.004621 21 H -0.000000 -0.004621 0.578272 Mulliken charges: 1 1 C 0.010116 2 C 0.045802 3 O -0.392705 4 C 0.078048 5 C -0.201424 6 H 0.151043 7 H 0.168134 8 H 0.167396 9 C 0.150595 10 C -0.191720 11 C -0.154742 12 C 0.279682 13 C -0.154076 14 C -0.192482 15 H 0.146432 16 H 0.183531 17 N 0.375776 18 O -0.398616 19 O -0.398608 20 H 0.183575 21 H 0.144243 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010116 2 C 0.213199 3 O -0.392705 4 C 0.246181 5 C -0.050381 9 C 0.150595 10 C -0.047477 11 C 0.028832 12 C 0.279682 13 C 0.029456 14 C -0.046050 17 N 0.375776 18 O -0.398616 19 O -0.398608 APT charges: 1 1 C -0.131073 2 C 0.296416 3 O -0.591718 4 C 0.116861 5 C -0.056922 6 H 0.077531 7 H 0.075307 8 H 0.080884 9 C 0.387445 10 C -0.186014 11 C 0.088261 12 C -0.279114 13 C 0.091927 14 C -0.186846 15 H 0.037316 16 H 0.089031 17 N 1.340614 18 O -0.687759 19 O -0.685017 20 H 0.088659 21 H 0.034211 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.131073 2 C 0.377300 3 O -0.591718 4 C 0.192169 5 C 0.020609 9 C 0.387445 10 C -0.151803 11 C 0.176919 12 C -0.279114 13 C 0.180958 14 C -0.149530 17 N 1.340614 18 O -0.687759 19 O -0.685017 Electronic spatial extent (au): = 3645.6809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1288 Y= 0.3720 Z= 0.1266 Tot= 5.1438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.1600 YY= -71.0164 ZZ= -79.9298 XY= 3.1607 XZ= 0.8537 YZ= 1.0780 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.7913 YY= 11.3523 ZZ= 2.4389 XY= 3.1607 XZ= 0.8537 YZ= 1.0780 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 120.5330 YYY= -4.1684 ZZZ= -1.6822 XYY= 11.2621 XXY= 19.7229 XXZ= 6.0041 XZZ= -13.6908 YZZ= -1.7123 YYZ= -0.1803 XYZ= 3.6962 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4277.3990 YYYY= -485.5149 ZZZZ= -93.4676 XXXY= 111.9017 XXXZ= 31.1433 YYYX= -15.0608 YYYZ= 2.9165 ZZZX= -5.9172 ZZZY= 0.1814 XXYY= -751.9575 XXZZ= -670.7659 YYZZ= -107.4977 XXYZ= 20.5419 YYXZ= -0.3331 ZZXY= -6.8093 N-N= 7.963032592562D+02 E-N=-3.143383901365D+03 KE= 6.595414549399D+02 Exact polarizability: 207.626 -0.312 118.933 -0.162 0.418 44.133 Approx polarizability: 311.335 -11.833 237.991 -3.181 -1.676 70.518 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 -0.0010 -0.0009 0.8254 1.8392 4.1269 Low frequencies --- 45.6425 61.2352 70.4304 Diagonal vibrational polarizability: 20.7014139 6.8538333 18.6023638 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 -- 45.6425 61.2352 70.4302 Red. masses -- 4.8904 8.0083 5.7599 Frc consts -- 0.0060 0.0177 0.0168 IR Inten -- 0.2876 1.2424 0.1200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 -0.00 -0.01 -0.12 -0.00 0.00 -0.00 2 6 -0.01 0.07 -0.24 0.06 0.00 0.01 -0.00 0.02 -0.09 3 8 -0.01 0.04 -0.17 0.04 0.02 0.23 -0.00 0.02 -0.04 4 6 -0.00 -0.05 0.15 -0.03 0.01 0.25 -0.00 -0.02 0.07 5 6 0.00 -0.07 0.26 -0.06 -0.00 0.04 -0.00 -0.03 0.10 6 1 -0.00 -0.15 0.51 -0.13 -0.01 0.02 -0.01 -0.06 0.19 7 1 0.00 -0.08 0.25 -0.06 0.02 0.43 -0.00 -0.03 0.13 8 1 -0.02 0.15 -0.49 0.13 0.00 -0.03 -0.01 0.06 -0.19 9 6 -0.00 0.00 0.01 -0.00 -0.03 -0.25 -0.00 0.00 -0.01 10 6 0.00 0.01 0.08 -0.00 -0.03 -0.28 0.00 0.03 0.19 11 6 0.00 0.01 0.08 -0.00 -0.02 -0.19 0.00 0.02 0.18 12 6 0.00 -0.00 0.00 -0.00 -0.01 -0.11 0.00 -0.00 -0.01 13 6 0.00 -0.01 -0.07 -0.00 -0.02 -0.17 0.00 -0.02 -0.21 14 6 0.00 -0.01 -0.05 -0.00 -0.03 -0.25 0.00 -0.02 -0.23 15 1 0.01 -0.02 -0.11 -0.00 -0.03 -0.26 0.01 -0.05 -0.40 16 1 0.00 -0.02 -0.14 -0.00 -0.01 -0.13 -0.00 -0.04 -0.35 17 7 0.00 -0.00 -0.01 -0.00 0.02 0.13 0.00 -0.00 0.01 18 8 0.00 -0.03 -0.22 -0.00 0.03 0.20 0.00 0.03 0.31 19 8 0.00 0.02 0.20 -0.00 0.04 0.28 0.00 -0.03 -0.28 20 1 -0.00 0.02 0.15 -0.00 -0.02 -0.16 0.00 0.04 0.33 21 1 0.01 0.02 0.14 -0.00 -0.04 -0.31 0.01 0.06 0.37 4 5 6 A A A Frequencies -- 111.4035 183.8390 251.8056 Red. masses -- 6.5408 6.8213 6.8175 Frc consts -- 0.0478 0.1358 0.2547 IR Inten -- 1.2612 2.7317 1.1268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.14 0.05 -0.00 0.02 0.32 -0.00 0.19 -0.04 2 6 0.15 -0.01 0.02 -0.07 0.01 0.17 -0.11 0.11 -0.03 3 8 0.10 0.22 -0.06 -0.05 0.00 -0.15 -0.08 -0.05 0.03 4 6 -0.10 0.22 -0.06 0.04 0.01 -0.17 0.06 -0.06 0.04 5 6 -0.16 0.00 0.01 0.07 0.01 0.15 0.11 0.11 -0.03 6 1 -0.31 -0.05 0.03 0.15 0.02 0.19 0.22 0.15 -0.06 7 1 -0.16 0.38 -0.12 0.07 0.00 -0.41 0.11 -0.18 0.08 8 1 0.31 -0.04 0.03 -0.16 0.02 0.17 -0.22 0.14 -0.05 9 6 -0.00 -0.22 0.04 0.00 0.03 0.20 -0.00 0.09 0.00 10 6 -0.06 -0.19 0.03 -0.00 0.00 0.01 0.12 0.00 0.02 11 6 -0.07 -0.10 0.02 0.00 -0.02 -0.25 0.10 -0.19 0.00 12 6 -0.00 -0.06 0.01 0.00 -0.03 -0.29 0.00 -0.24 -0.01 13 6 0.07 -0.10 0.00 0.01 -0.02 -0.24 -0.10 -0.19 0.01 14 6 0.06 -0.19 0.02 0.01 0.01 0.01 -0.11 0.00 0.01 15 1 0.11 -0.22 0.01 0.02 0.01 0.09 -0.23 0.07 0.03 16 1 0.13 -0.07 -0.01 0.01 -0.03 -0.31 -0.21 -0.26 0.02 17 7 -0.00 0.09 -0.01 0.00 -0.01 -0.03 0.01 -0.03 -0.00 18 8 0.12 0.16 -0.01 -0.01 0.00 0.14 0.28 0.12 -0.00 19 8 -0.13 0.16 -0.02 0.02 0.00 0.14 -0.26 0.12 -0.00 20 1 -0.13 -0.07 0.01 -0.00 -0.03 -0.32 0.21 -0.26 0.01 21 1 -0.11 -0.22 0.02 -0.01 0.01 0.08 0.23 0.07 0.04 7 8 9 A A A Frequencies -- 267.7404 338.8353 421.0339 Red. masses -- 10.0164 5.7412 3.0810 Frc consts -- 0.4230 0.3884 0.3218 IR Inten -- 0.0032 0.5544 0.0619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.01 -0.01 0.00 0.01 0.21 0.00 -0.01 0.00 2 6 -0.26 -0.02 0.00 -0.04 -0.01 0.18 0.00 -0.01 0.00 3 8 -0.28 0.00 0.01 -0.04 0.01 -0.09 0.00 0.00 -0.00 4 6 -0.30 0.01 0.00 0.03 0.01 -0.11 -0.00 0.00 -0.00 5 6 -0.29 0.01 -0.01 0.05 -0.01 0.18 -0.00 -0.01 0.00 6 1 -0.32 -0.00 -0.01 0.10 -0.01 0.23 -0.02 -0.01 0.01 7 1 -0.30 0.00 0.01 0.05 0.02 -0.31 -0.00 0.01 -0.00 8 1 -0.28 -0.01 -0.01 -0.10 -0.00 0.20 0.01 -0.00 -0.01 9 6 -0.09 -0.00 -0.01 -0.00 0.02 -0.13 0.00 0.00 -0.00 10 6 0.03 -0.05 0.00 0.01 -0.01 -0.26 0.00 0.03 0.21 11 6 0.07 -0.04 -0.00 0.02 -0.01 0.06 0.01 -0.02 -0.22 12 6 0.19 0.01 0.00 -0.00 0.02 0.32 0.00 -0.00 0.00 13 6 0.08 0.05 0.01 -0.02 -0.01 0.05 -0.00 0.03 0.22 14 6 0.04 0.05 -0.00 -0.01 -0.01 -0.25 0.00 -0.02 -0.21 15 1 0.12 0.00 -0.01 -0.03 -0.02 -0.42 0.00 -0.05 -0.43 16 1 0.01 0.01 0.02 -0.04 -0.03 0.02 -0.01 0.06 0.46 17 7 0.28 0.00 0.00 0.00 0.00 0.11 -0.00 -0.00 0.00 18 8 0.30 0.01 -0.00 0.03 -0.01 -0.08 -0.00 -0.00 -0.01 19 8 0.32 -0.02 0.00 -0.02 -0.01 -0.08 -0.01 0.00 0.01 20 1 0.00 0.01 -0.02 0.04 -0.02 0.03 0.01 -0.06 -0.45 21 1 0.10 -0.01 0.01 0.03 -0.03 -0.43 0.01 0.07 0.44 10 11 12 A A A Frequencies -- 430.9015 499.0051 514.0353 Red. masses -- 5.0013 7.5150 3.3403 Frc consts -- 0.5471 1.1025 0.5200 IR Inten -- 0.9159 8.7790 4.0512 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.20 -0.00 -0.01 -0.00 -0.00 0.00 -0.04 -0.00 2 6 0.11 -0.18 0.05 0.11 0.03 0.01 0.03 -0.01 -0.10 3 8 0.08 0.03 -0.03 0.15 0.00 -0.01 0.03 -0.00 0.03 4 6 -0.08 0.03 -0.04 0.15 -0.00 -0.01 -0.01 -0.01 0.05 5 6 -0.13 -0.18 0.06 0.13 -0.04 0.01 -0.02 -0.01 -0.11 6 1 -0.31 -0.24 0.09 0.19 -0.01 0.00 -0.07 -0.01 -0.15 7 1 -0.14 0.18 -0.11 0.14 0.03 -0.03 -0.03 -0.00 0.15 8 1 0.28 -0.22 0.07 0.16 0.01 0.05 0.07 -0.00 -0.13 9 6 0.00 0.19 -0.05 -0.18 -0.00 -0.03 -0.01 0.04 0.27 10 6 0.06 0.20 -0.00 -0.27 -0.00 0.01 -0.02 0.03 0.01 11 6 0.08 0.04 0.02 -0.25 -0.02 0.01 -0.01 0.01 -0.13 12 6 0.00 -0.04 -0.05 -0.11 -0.00 -0.02 -0.01 0.04 0.22 13 6 -0.08 0.03 -0.00 -0.25 0.03 0.01 -0.01 0.02 -0.13 14 6 -0.06 0.21 0.02 -0.26 0.01 -0.01 -0.01 0.03 0.01 15 1 -0.17 0.28 0.08 -0.28 0.03 0.03 -0.00 -0.02 -0.31 16 1 -0.18 -0.02 0.04 -0.32 -0.01 0.07 -0.00 -0.03 -0.51 17 7 -0.00 -0.08 -0.01 0.13 -0.01 -0.01 0.00 -0.03 0.09 18 8 0.12 -0.02 0.01 0.25 0.05 -0.00 0.06 -0.02 -0.03 19 8 -0.13 -0.02 0.01 0.24 -0.06 0.01 -0.04 -0.02 -0.03 20 1 0.18 -0.02 0.09 -0.32 0.02 0.02 -0.02 -0.03 -0.51 21 1 0.17 0.27 0.04 -0.29 -0.01 0.03 -0.02 -0.03 -0.31 13 14 15 A A A Frequencies -- 540.3568 617.7168 642.5961 Red. masses -- 6.3826 3.8656 5.6052 Frc consts -- 1.0980 0.8691 1.3637 IR Inten -- 1.4464 13.8835 0.4123 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 -0.00 -0.02 0.05 0.00 0.05 -0.18 2 6 0.03 -0.05 -0.00 -0.00 0.06 -0.22 0.01 -0.02 0.05 3 8 0.03 0.00 -0.00 0.01 -0.08 0.28 0.00 -0.01 0.00 4 6 -0.02 0.00 -0.00 -0.00 0.07 -0.25 -0.01 0.01 -0.06 5 6 -0.04 -0.06 -0.00 -0.00 -0.04 0.14 -0.01 -0.04 0.12 6 1 -0.10 -0.07 0.00 -0.00 -0.01 0.04 -0.03 -0.09 0.25 7 1 -0.04 0.05 -0.00 -0.00 0.19 -0.65 -0.01 0.05 -0.17 8 1 0.09 -0.06 0.00 -0.00 0.16 -0.53 0.02 -0.13 0.37 9 6 -0.00 0.11 0.05 -0.00 0.00 -0.00 -0.00 -0.10 0.02 10 6 0.09 0.04 0.01 -0.00 0.00 -0.00 0.23 -0.17 0.06 11 6 0.08 -0.21 -0.01 -0.00 -0.01 0.00 0.23 0.16 -0.05 12 6 -0.00 -0.16 0.07 0.00 -0.00 0.00 0.00 0.10 0.02 13 6 -0.10 -0.21 -0.01 0.00 0.00 -0.00 -0.23 0.16 -0.05 14 6 -0.10 0.04 0.01 0.00 0.01 -0.00 -0.23 -0.17 0.06 15 1 -0.26 0.12 -0.08 0.01 0.01 0.01 -0.14 -0.24 -0.00 16 1 -0.28 -0.33 -0.10 -0.00 -0.00 -0.00 -0.13 0.21 -0.15 17 7 0.00 0.23 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 18 8 -0.27 0.12 -0.02 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 19 8 0.28 0.12 -0.02 -0.00 0.00 -0.00 0.00 0.02 -0.01 20 1 0.26 -0.33 -0.10 -0.01 -0.00 0.02 0.13 0.21 -0.15 21 1 0.25 0.11 -0.07 0.01 0.02 0.03 0.14 -0.24 -0.01 16 17 18 A A A Frequencies -- 657.0327 706.9977 726.6545 Red. masses -- 3.0714 3.4166 7.4042 Frc consts -- 0.7812 1.0062 2.3035 IR Inten -- 0.8345 10.8240 0.4239 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.28 -0.00 -0.01 0.05 -0.12 -0.00 -0.00 2 6 0.01 0.00 -0.06 0.00 -0.01 0.05 0.03 0.05 0.04 3 8 0.02 -0.00 -0.01 0.00 0.00 -0.01 0.09 0.01 -0.00 4 6 -0.01 -0.02 0.07 -0.00 0.00 -0.01 0.08 -0.00 -0.02 5 6 -0.02 0.02 -0.16 0.00 0.01 -0.02 0.04 -0.06 -0.03 6 1 -0.03 0.10 -0.40 0.03 0.03 -0.03 0.15 -0.06 0.09 7 1 -0.02 -0.04 0.23 -0.00 -0.03 0.12 0.05 0.02 0.16 8 1 0.01 0.19 -0.65 -0.03 0.12 -0.35 0.10 0.08 -0.08 9 6 0.00 -0.02 0.02 0.00 -0.03 -0.21 -0.25 0.00 0.00 10 6 0.09 -0.05 -0.07 0.00 0.01 0.10 0.00 -0.26 0.03 11 6 0.09 0.06 0.05 0.00 -0.01 -0.15 -0.00 -0.25 0.04 12 6 -0.00 0.02 -0.06 -0.00 0.01 0.07 0.29 0.00 0.00 13 6 -0.10 0.06 0.05 -0.00 -0.01 -0.15 -0.01 0.25 -0.03 14 6 -0.09 -0.05 -0.06 -0.00 0.01 0.10 -0.00 0.26 -0.03 15 1 -0.09 -0.04 0.04 -0.00 0.07 0.56 0.25 0.12 -0.02 16 1 -0.08 0.09 0.20 0.00 0.01 0.03 -0.32 0.08 -0.01 17 7 -0.00 0.01 -0.02 -0.00 0.03 0.26 0.11 -0.00 -0.01 18 8 -0.00 0.01 0.00 0.00 -0.01 -0.08 -0.12 -0.15 0.02 19 8 0.01 0.01 0.00 0.00 -0.01 -0.08 -0.12 0.16 -0.02 20 1 0.08 0.09 0.19 -0.01 0.01 0.04 -0.31 -0.08 -0.00 21 1 0.08 -0.04 0.03 0.00 0.08 0.56 0.25 -0.13 -0.01 19 20 21 A A A Frequencies -- 732.3080 762.1820 796.0800 Red. masses -- 1.3912 3.7704 1.6255 Frc consts -- 0.4396 1.2905 0.6070 IR Inten -- 2.5952 43.7630 34.3431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.00 0.01 -0.04 0.00 -0.03 0.12 2 6 -0.00 -0.03 0.10 0.00 0.01 -0.05 0.00 0.05 -0.14 3 8 0.00 -0.01 0.02 0.00 -0.01 0.03 0.00 -0.01 0.03 4 6 -0.00 0.03 -0.13 -0.00 0.02 -0.06 -0.00 0.02 -0.07 5 6 -0.00 0.01 -0.03 -0.00 -0.01 -0.02 -0.00 0.01 -0.02 6 1 0.00 -0.15 0.49 -0.02 -0.13 0.35 0.01 -0.04 0.15 7 1 -0.00 -0.19 0.64 -0.01 -0.09 0.35 -0.01 -0.15 0.53 8 1 -0.01 0.15 -0.47 0.02 -0.13 0.36 0.00 -0.23 0.72 9 6 0.01 0.00 0.00 0.00 0.03 0.21 -0.00 -0.01 -0.06 10 6 -0.00 0.01 0.00 -0.00 -0.01 -0.09 0.01 0.01 0.01 11 6 -0.00 0.01 0.01 -0.00 0.00 0.04 0.01 0.00 -0.02 12 6 -0.01 0.00 0.02 -0.00 -0.03 -0.23 0.00 0.01 0.06 13 6 0.00 -0.01 0.01 0.00 0.00 0.04 -0.01 -0.00 -0.02 14 6 0.00 -0.01 0.01 0.00 -0.01 -0.09 -0.00 0.00 0.01 15 1 -0.00 -0.02 -0.08 0.01 -0.01 -0.07 -0.00 0.02 0.15 16 1 0.02 -0.01 -0.07 -0.01 0.04 0.41 -0.01 -0.00 -0.01 17 7 -0.01 -0.01 -0.05 -0.00 0.03 0.29 0.00 -0.01 -0.05 18 8 0.01 0.01 0.01 0.00 -0.01 -0.09 -0.00 0.00 0.01 19 8 0.01 -0.01 0.02 0.00 -0.01 -0.09 -0.00 0.00 0.01 20 1 0.01 -0.00 -0.06 0.00 0.05 0.41 0.02 -0.00 -0.03 21 1 -0.01 -0.00 -0.06 -0.01 -0.01 -0.07 -0.00 0.02 0.11 22 23 24 A A A Frequencies -- 848.1036 851.0281 863.5543 Red. masses -- 1.2987 1.2727 9.9683 Frc consts -- 0.5504 0.5431 4.3797 IR Inten -- 3.7961 2.4429 64.8681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.02 -0.00 -0.00 0.02 0.10 -0.01 0.00 2 6 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.08 -0.02 3 8 0.01 -0.00 0.01 0.00 -0.00 0.01 -0.06 0.01 0.01 4 6 0.00 -0.02 0.05 -0.00 -0.02 0.05 -0.02 0.01 0.01 5 6 -0.00 0.03 -0.10 -0.00 0.03 -0.09 0.00 0.08 -0.00 6 1 -0.01 -0.18 0.57 0.01 -0.17 0.56 -0.10 -0.00 0.17 7 1 0.00 0.10 -0.32 -0.00 0.09 -0.32 0.03 -0.07 -0.10 8 1 -0.01 -0.01 0.04 0.01 0.00 -0.01 -0.01 -0.07 -0.05 9 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.13 -0.00 -0.00 10 6 0.00 -0.01 -0.06 0.00 0.01 0.05 -0.11 0.21 -0.03 11 6 0.00 -0.01 -0.06 0.00 0.01 0.04 -0.06 0.13 -0.02 12 6 -0.00 0.00 0.02 -0.00 0.00 0.01 0.04 -0.00 -0.00 13 6 -0.00 0.01 0.04 -0.00 -0.01 -0.06 -0.06 -0.12 0.03 14 6 0.00 0.01 0.05 -0.00 -0.01 -0.06 -0.12 -0.21 0.03 15 1 0.01 -0.04 -0.29 0.01 0.06 0.43 -0.31 -0.11 -0.05 16 1 -0.00 -0.03 -0.28 -0.00 0.04 0.36 -0.06 -0.14 -0.06 17 7 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.38 0.00 0.00 18 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.08 -0.39 0.04 19 8 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.08 0.39 -0.05 20 1 0.00 0.04 0.35 0.01 -0.04 -0.31 -0.05 0.14 0.04 21 1 0.01 0.07 0.45 0.00 -0.05 -0.32 -0.31 0.11 0.03 25 26 27 A A A Frequencies -- 876.8047 890.3904 940.9427 Red. masses -- 1.8158 5.8731 6.2084 Frc consts -- 0.8225 2.7433 3.2386 IR Inten -- 25.9294 24.0489 13.7883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.07 -0.01 0.14 0.03 0.28 -0.02 -0.01 2 6 0.00 -0.01 0.02 0.09 0.16 0.05 0.06 -0.29 -0.08 3 8 0.01 -0.00 -0.00 0.32 -0.25 -0.08 -0.07 -0.04 -0.01 4 6 -0.01 0.00 -0.01 -0.27 -0.14 -0.03 -0.15 0.00 0.00 5 6 -0.01 -0.02 0.03 -0.19 0.11 0.04 0.00 0.37 0.11 6 1 0.00 0.03 -0.12 0.16 0.22 0.05 -0.01 0.38 0.10 7 1 -0.02 0.01 0.05 -0.48 0.28 0.04 -0.00 -0.31 -0.09 8 1 -0.01 0.01 -0.05 -0.40 0.23 0.10 0.08 -0.30 -0.10 9 6 0.00 0.02 0.13 -0.00 0.00 0.00 0.15 -0.00 0.01 10 6 -0.00 -0.01 -0.10 -0.01 0.02 0.00 -0.01 -0.09 0.01 11 6 -0.01 -0.01 -0.06 -0.00 0.02 0.01 -0.10 -0.16 0.02 12 6 -0.00 0.01 0.11 -0.00 -0.00 -0.01 0.03 -0.00 0.00 13 6 0.01 -0.01 -0.06 0.01 -0.02 0.01 -0.10 0.16 -0.02 14 6 0.00 -0.02 -0.10 0.00 -0.01 0.01 -0.01 0.10 -0.01 15 1 -0.01 0.08 0.56 -0.01 -0.01 -0.05 -0.04 0.14 -0.00 16 1 0.01 0.05 0.39 0.03 -0.02 -0.03 -0.25 0.09 0.02 17 7 0.00 -0.01 -0.08 0.01 0.00 0.01 -0.02 -0.00 -0.00 18 8 -0.00 -0.00 0.02 -0.00 -0.02 0.00 0.00 0.04 -0.00 19 8 -0.00 0.01 0.02 -0.00 0.02 -0.00 0.00 -0.04 0.00 20 1 -0.01 0.05 0.37 0.01 0.00 -0.04 -0.23 -0.09 0.00 21 1 -0.01 0.08 0.54 -0.02 0.01 -0.05 -0.03 -0.12 0.01 28 29 30 A A A Frequencies -- 979.3870 990.7942 1033.2646 Red. masses -- 1.3328 1.3097 2.9772 Frc consts -- 0.7532 0.7575 1.8727 IR Inten -- 0.1771 0.7006 0.1943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 2 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 3 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.04 0.01 6 1 0.03 0.01 0.01 -0.02 -0.00 -0.01 0.07 0.05 0.02 7 1 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.03 -0.01 8 1 0.02 0.00 -0.01 0.00 0.01 -0.01 0.06 -0.04 -0.01 9 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.00 0.00 10 6 -0.00 0.01 0.08 -0.00 0.01 0.06 0.03 -0.20 0.02 11 6 0.00 -0.01 -0.09 0.00 -0.01 -0.09 0.03 0.21 -0.02 12 6 0.00 -0.00 0.00 0.00 0.00 0.04 -0.06 -0.00 -0.00 13 6 0.00 0.01 0.09 -0.00 -0.01 -0.09 0.03 -0.21 0.03 14 6 0.00 -0.01 -0.08 0.00 0.01 0.07 0.03 0.20 -0.03 15 1 -0.00 0.06 0.44 0.01 -0.06 -0.41 -0.24 0.36 -0.04 16 1 0.01 -0.06 -0.51 -0.01 0.06 0.57 -0.27 -0.39 0.04 17 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.01 0.00 0.00 18 8 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 19 8 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.02 -0.00 20 1 0.01 0.06 0.53 0.01 0.07 0.55 -0.25 0.38 -0.05 21 1 -0.00 -0.07 -0.46 -0.01 -0.07 -0.40 -0.24 -0.35 0.05 31 32 33 A A A Frequencies -- 1048.4531 1095.1979 1132.3375 Red. masses -- 1.6938 4.6786 2.0799 Frc consts -- 1.0970 3.3064 1.5713 IR Inten -- 11.7412 34.6166 19.8028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.01 -0.11 -0.11 -0.03 -0.03 -0.00 0.00 2 6 0.04 -0.04 -0.01 -0.19 -0.22 -0.06 0.09 0.03 0.01 3 8 -0.01 0.10 0.03 0.13 -0.11 -0.03 -0.01 -0.05 -0.01 4 6 -0.09 -0.12 -0.04 0.10 0.25 0.07 0.04 -0.02 -0.01 5 6 0.04 0.05 0.01 0.08 0.17 0.05 -0.05 0.09 0.03 6 1 0.77 0.24 0.07 0.20 0.22 0.07 -0.46 -0.01 -0.00 7 1 -0.11 -0.09 -0.02 0.00 0.49 0.14 0.29 -0.54 -0.15 8 1 0.45 -0.10 -0.04 -0.35 -0.22 -0.06 0.28 -0.00 -0.01 9 6 -0.08 -0.01 0.00 -0.19 -0.01 0.00 -0.11 0.01 0.00 10 6 -0.00 0.04 -0.01 -0.03 0.06 -0.01 -0.02 0.06 -0.01 11 6 0.03 0.02 -0.00 0.09 0.06 -0.01 0.02 0.05 -0.01 12 6 0.00 -0.00 0.00 0.04 -0.01 0.00 0.18 0.01 0.00 13 6 0.02 -0.02 -0.00 0.05 -0.05 0.01 0.06 -0.06 0.01 14 6 -0.00 -0.03 0.01 -0.01 -0.04 0.00 -0.06 -0.07 0.01 15 1 0.11 -0.10 -0.03 0.19 -0.16 0.03 -0.10 -0.05 0.02 16 1 0.06 0.00 0.02 0.07 -0.04 0.00 -0.02 -0.12 0.01 17 7 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 0.00 -0.00 18 8 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.04 -0.00 19 8 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.04 0.00 20 1 0.12 -0.02 -0.00 0.25 -0.03 0.01 -0.28 0.23 -0.03 21 1 0.07 0.09 0.01 0.07 0.12 -0.04 0.16 0.17 -0.01 34 35 36 A A A Frequencies -- 1136.6893 1140.3646 1213.9660 Red. masses -- 2.0923 1.3476 3.6601 Frc consts -- 1.5928 1.0325 3.1780 IR Inten -- 53.2885 11.4720 70.1686 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.00 -0.01 -0.02 -0.01 0.03 0.09 0.03 2 6 -0.07 -0.02 -0.00 0.04 0.04 0.01 -0.22 -0.11 -0.03 3 8 0.01 0.05 0.01 -0.02 -0.02 -0.00 0.20 0.20 0.06 4 6 -0.03 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.20 -0.06 5 6 0.03 -0.08 -0.02 -0.02 0.02 0.01 0.00 0.03 0.01 6 1 0.29 -0.02 -0.00 -0.09 0.01 -0.01 -0.65 -0.15 -0.06 7 1 -0.22 0.37 0.10 0.10 -0.18 -0.05 0.07 -0.33 -0.09 8 1 -0.22 0.01 0.01 -0.00 0.05 -0.00 -0.18 -0.13 -0.02 9 6 0.09 -0.00 -0.00 -0.01 -0.06 0.01 -0.04 0.03 -0.01 10 6 -0.04 0.05 -0.01 -0.07 0.04 -0.01 -0.04 -0.02 0.00 11 6 -0.02 0.02 -0.00 0.06 0.04 -0.00 0.03 0.00 -0.00 12 6 0.23 -0.00 0.00 0.01 -0.03 0.00 0.01 0.01 -0.00 13 6 -0.04 -0.01 0.00 -0.06 0.03 -0.00 0.01 -0.01 0.00 14 6 -0.02 -0.05 0.01 0.06 0.03 -0.00 -0.00 -0.01 0.00 15 1 -0.03 -0.05 -0.01 0.38 -0.14 0.04 -0.03 0.00 0.01 16 1 -0.51 -0.30 0.03 -0.49 -0.22 0.02 0.12 0.05 -0.01 17 7 -0.04 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 18 8 -0.02 0.05 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 19 8 -0.02 -0.05 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.36 0.24 -0.03 0.50 -0.22 0.02 0.23 -0.11 0.01 21 1 -0.19 -0.03 0.00 -0.37 -0.13 0.04 -0.25 -0.14 0.01 37 38 39 A A A Frequencies -- 1218.3332 1268.8948 1330.1551 Red. masses -- 1.3155 1.3183 1.5311 Frc consts -- 1.1504 1.2506 1.5961 IR Inten -- 18.9113 6.6988 1.8764 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.12 0.03 0.02 0.02 0.01 2 6 -0.03 -0.01 -0.00 -0.02 -0.03 -0.01 0.05 -0.03 -0.01 3 8 0.02 0.02 0.00 -0.03 -0.06 -0.02 -0.01 -0.00 -0.00 4 6 0.00 -0.02 -0.00 0.01 -0.02 -0.01 -0.01 0.03 0.01 5 6 -0.00 0.01 0.00 0.03 0.00 0.00 -0.03 -0.03 -0.01 6 1 -0.11 -0.02 -0.02 -0.30 -0.08 -0.03 0.12 0.01 -0.00 7 1 0.02 -0.04 -0.01 -0.22 0.45 0.13 0.07 -0.13 -0.04 8 1 -0.02 -0.02 0.01 0.74 -0.15 -0.06 -0.15 0.00 -0.00 9 6 -0.01 0.00 -0.00 -0.01 0.04 -0.01 -0.03 0.16 -0.02 10 6 0.07 0.01 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.00 11 6 -0.05 0.01 -0.00 0.01 -0.00 0.00 0.07 -0.03 0.00 12 6 -0.09 0.00 -0.00 0.00 0.02 -0.00 0.00 -0.04 0.01 13 6 -0.05 -0.01 0.00 -0.00 -0.01 0.00 -0.06 -0.04 0.01 14 6 0.07 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 15 1 0.51 -0.26 0.05 0.11 -0.08 0.01 0.49 -0.29 0.04 16 1 -0.36 -0.19 0.02 -0.03 -0.02 0.00 0.36 0.21 -0.02 17 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 18 8 0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 19 8 0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 -0.35 0.19 -0.02 0.05 -0.03 -0.00 -0.31 0.20 -0.03 21 1 0.49 0.24 -0.04 -0.10 -0.06 0.02 -0.43 -0.25 0.04 40 41 42 A A A Frequencies -- 1347.9646 1364.9287 1393.1886 Red. masses -- 2.6626 3.7122 13.3186 Frc consts -- 2.8505 4.0747 15.2310 IR Inten -- 0.1469 4.9617 525.3451 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.04 0.01 0.01 0.04 0.02 0.00 0.07 0.02 2 6 0.14 -0.03 -0.01 0.04 -0.04 -0.01 0.01 -0.05 -0.02 3 8 -0.10 0.03 0.01 0.00 -0.00 -0.00 0.02 0.01 0.00 4 6 -0.05 -0.06 -0.02 -0.01 0.06 0.02 0.01 0.01 0.00 5 6 0.07 -0.02 -0.01 -0.05 -0.05 -0.02 -0.04 -0.04 -0.01 6 1 -0.22 -0.11 -0.03 0.24 0.02 0.01 0.06 -0.01 -0.01 7 1 -0.28 0.38 0.11 0.12 -0.22 -0.07 0.06 -0.08 -0.03 8 1 -0.55 0.08 0.03 -0.14 -0.02 0.00 -0.08 -0.04 -0.01 9 6 -0.20 -0.02 0.00 -0.01 0.21 -0.02 -0.00 -0.02 0.00 10 6 -0.05 -0.02 0.00 -0.14 -0.15 0.02 0.02 -0.00 0.00 11 6 0.02 0.06 -0.01 0.06 -0.07 0.01 -0.01 0.01 -0.00 12 6 0.02 0.00 -0.00 0.00 0.30 -0.03 -0.17 -0.01 0.00 13 6 0.06 -0.04 0.01 -0.05 -0.08 0.01 0.07 0.01 -0.00 14 6 -0.07 0.03 -0.00 0.12 -0.14 0.02 -0.04 0.02 -0.00 15 1 0.17 -0.11 0.02 -0.33 0.10 -0.02 0.15 -0.10 0.01 16 1 0.13 -0.01 0.00 -0.32 -0.24 0.02 -0.12 -0.10 0.02 17 7 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.70 -0.00 0.00 18 8 0.00 -0.00 0.00 0.02 -0.02 0.00 -0.26 0.33 -0.04 19 8 -0.00 0.00 -0.00 -0.03 -0.02 0.00 -0.26 -0.33 0.04 20 1 0.26 -0.08 0.01 0.35 -0.24 0.03 -0.01 0.02 -0.00 21 1 0.28 0.17 -0.03 0.36 0.12 -0.02 0.12 0.06 -0.01 43 44 45 A A A Frequencies -- 1402.1467 1464.3144 1531.7448 Red. masses -- 4.0252 3.4394 2.4868 Frc consts -- 4.6625 4.3452 3.4376 IR Inten -- 3.6522 3.5951 1.3300 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.26 0.07 -0.07 -0.14 -0.03 0.07 -0.06 -0.02 2 6 0.01 -0.15 -0.04 0.02 0.05 0.01 -0.12 0.08 0.02 3 8 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.04 -0.02 -0.01 4 6 0.05 0.12 0.04 -0.03 -0.04 -0.01 -0.10 0.07 0.02 5 6 -0.20 -0.15 -0.04 0.09 0.06 0.02 0.06 -0.04 -0.01 6 1 0.50 0.03 0.01 -0.19 -0.01 -0.00 0.05 -0.05 -0.02 7 1 0.29 -0.36 -0.11 -0.10 0.08 0.02 0.05 -0.26 -0.07 8 1 0.06 -0.18 -0.05 -0.10 0.08 0.02 0.31 0.03 0.01 9 6 -0.03 -0.05 -0.01 0.02 0.18 -0.01 0.09 0.01 -0.00 10 6 0.11 0.01 0.00 0.19 -0.02 0.00 -0.06 -0.09 0.01 11 6 -0.15 0.05 -0.01 -0.17 -0.04 0.00 -0.10 0.10 -0.01 12 6 0.02 -0.04 0.00 -0.01 0.12 -0.02 0.12 0.00 0.00 13 6 0.15 0.03 -0.00 0.17 -0.01 0.00 -0.08 -0.10 0.01 14 6 -0.13 0.02 -0.00 -0.16 -0.05 0.00 -0.08 0.08 -0.01 15 1 0.12 -0.13 -0.00 0.26 -0.31 0.05 0.41 -0.18 0.03 16 1 -0.17 -0.17 0.02 -0.28 -0.30 0.04 0.36 0.15 -0.02 17 7 -0.05 -0.00 -0.00 -0.00 0.02 -0.00 0.01 0.00 -0.00 18 8 0.02 -0.02 0.00 0.02 -0.02 0.00 -0.01 0.01 -0.00 19 8 0.02 0.02 -0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 20 1 0.26 -0.19 0.03 0.17 -0.26 0.04 0.38 -0.17 0.02 21 1 -0.05 -0.09 -0.00 -0.38 -0.37 0.05 0.37 0.15 -0.02 46 47 48 A A A Frequencies -- 1564.1972 1606.3682 1632.3729 Red. masses -- 3.8486 8.7753 6.1370 Frc consts -- 5.5480 13.3414 9.6348 IR Inten -- 25.0743 93.1078 36.7667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 -0.00 0.17 -0.02 -0.02 0.35 -0.21 -0.06 2 6 0.09 -0.05 -0.02 -0.11 0.06 0.02 -0.22 0.18 0.06 3 8 -0.04 0.03 0.01 0.01 -0.01 -0.00 -0.00 -0.02 -0.01 4 6 0.27 -0.16 -0.05 0.04 -0.00 0.00 0.18 -0.07 -0.02 5 6 -0.22 0.11 0.03 -0.09 -0.01 -0.00 -0.28 0.04 0.01 6 1 0.04 0.22 0.06 0.15 0.06 0.01 0.38 0.25 0.07 7 1 -0.01 0.53 0.15 0.05 0.01 0.00 0.09 0.21 0.07 8 1 -0.30 -0.01 0.01 0.26 0.03 -0.01 0.46 0.13 0.03 9 6 0.14 0.00 0.00 -0.07 -0.26 0.03 -0.12 0.08 -0.00 10 6 -0.01 -0.05 0.01 0.07 0.17 -0.02 -0.01 -0.02 -0.00 11 6 -0.09 0.05 -0.01 0.13 -0.20 0.03 0.04 -0.02 0.00 12 6 0.10 0.04 -0.00 -0.03 0.30 -0.04 -0.05 0.00 -0.00 13 6 -0.10 -0.09 0.01 -0.06 -0.17 0.02 0.09 0.04 -0.00 14 6 -0.03 0.06 -0.01 -0.09 0.15 -0.02 -0.03 -0.04 0.01 15 1 0.27 -0.09 0.02 0.22 -0.02 0.00 -0.08 -0.03 -0.00 16 1 0.27 0.12 -0.01 0.15 -0.06 0.00 -0.12 -0.09 0.01 17 7 0.00 0.02 -0.00 0.00 0.41 -0.05 0.01 -0.18 0.02 18 8 -0.00 -0.00 0.00 0.10 -0.18 0.02 -0.04 0.07 -0.01 19 8 -0.01 -0.02 0.00 -0.10 -0.18 0.02 0.03 0.07 -0.01 20 1 0.24 -0.14 0.02 -0.28 0.03 -0.01 -0.07 0.04 -0.00 21 1 0.21 0.06 -0.01 -0.33 -0.04 0.02 -0.08 -0.05 0.03 49 50 51 A A A Frequencies -- 1657.9705 1664.8161 3206.4844 Red. masses -- 5.7484 9.3048 1.0899 Frc consts -- 9.3101 15.1946 6.6023 IR Inten -- 100.1534 101.8653 7.5464 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.00 -0.00 0.07 -0.08 -0.02 0.00 -0.00 0.00 2 6 -0.01 0.01 0.00 -0.04 0.05 0.01 0.00 0.00 0.00 3 8 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.01 0.01 0.00 0.05 -0.02 -0.01 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.07 0.02 0.01 -0.00 0.00 0.00 6 1 0.03 -0.00 0.00 0.09 0.07 0.03 0.00 -0.00 -0.00 7 1 -0.00 -0.01 -0.00 0.01 0.07 0.02 0.00 0.00 0.00 8 1 0.04 0.01 -0.01 0.06 0.04 0.02 -0.00 -0.03 -0.01 9 6 -0.24 0.00 -0.00 -0.02 0.23 -0.02 0.00 0.00 -0.00 10 6 0.30 0.08 -0.01 -0.09 -0.15 0.02 0.04 -0.07 0.01 11 6 -0.27 0.07 -0.01 -0.05 0.20 -0.03 0.00 0.01 -0.00 12 6 0.13 -0.00 0.00 -0.01 -0.41 0.05 0.00 0.00 -0.00 13 6 -0.27 -0.06 0.01 0.08 0.21 -0.03 0.00 -0.00 0.00 14 6 0.30 -0.08 0.01 0.07 -0.15 0.02 -0.00 -0.00 0.00 15 1 -0.33 0.28 -0.04 -0.29 0.04 -0.01 0.02 0.02 -0.00 16 1 0.20 0.23 -0.03 -0.26 0.05 -0.00 -0.00 0.01 -0.00 17 7 0.04 0.00 -0.00 0.00 0.46 -0.05 -0.00 0.00 0.00 18 8 -0.01 0.02 -0.00 0.07 -0.17 0.02 0.00 -0.00 -0.00 19 8 -0.02 -0.02 0.00 -0.07 -0.17 0.02 0.00 -0.00 0.00 20 1 0.21 -0.23 0.03 0.22 0.08 -0.00 -0.07 -0.13 0.02 21 1 -0.32 -0.28 0.04 0.27 0.05 -0.01 -0.48 0.85 -0.13 52 53 54 A A A Frequencies -- 3210.4191 3251.2521 3251.3608 Red. masses -- 1.0898 1.0923 1.0930 Frc consts -- 6.6178 6.8031 6.8076 IR Inten -- 7.6737 0.1357 1.4070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 1 0.01 -0.04 -0.01 0.00 -0.01 -0.00 -0.00 0.01 0.00 7 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 9 6 -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 0.01 -0.01 0.00 11 6 -0.00 -0.00 0.00 -0.03 -0.04 0.01 -0.04 -0.06 0.01 12 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 0.01 -0.00 0.04 -0.06 0.01 -0.02 0.04 -0.01 14 6 -0.04 -0.07 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.00 15 1 0.49 0.85 -0.12 0.06 0.10 -0.01 -0.05 -0.08 0.01 16 1 0.08 -0.14 0.02 -0.42 0.70 -0.09 0.28 -0.46 0.06 17 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 18 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 0.01 0.02 -0.00 0.28 0.47 -0.06 0.42 0.70 -0.09 21 1 0.01 -0.02 0.00 -0.04 0.06 -0.01 -0.06 0.11 -0.02 55 56 57 A A A Frequencies -- 3271.9156 3298.4072 3308.2387 Red. masses -- 1.0921 1.0967 1.1048 Frc consts -- 6.8887 7.0299 7.1239 IR Inten -- 0.8134 0.0841 0.7392 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.00 0.00 0.00 -0.01 -0.08 -0.03 0.00 0.02 0.01 3 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 0.02 0.01 0.00 -0.02 -0.00 -0.00 -0.08 -0.03 -0.01 5 6 0.02 -0.08 -0.02 0.00 -0.01 -0.00 0.01 -0.03 -0.01 6 1 -0.25 0.87 0.27 -0.02 0.06 0.02 -0.08 0.27 0.08 7 1 -0.27 -0.13 -0.04 0.18 0.08 0.02 0.84 0.37 0.11 8 1 -0.00 -0.00 -0.00 0.16 0.91 0.29 -0.03 -0.20 -0.06 9 6 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 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 12 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 0.02 0.04 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 16 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 1 0.00 -0.00 0.00 -0.01 0.03 -0.00 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 189.04259 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 646.902394 6009.440845 6614.059996 X 0.999992 0.003778 0.000946 Y -0.003781 0.999986 0.003574 Z -0.000932 -0.003578 0.999993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13389 0.01441 0.01310 Rotational constants (GHZ): 2.78982 0.30032 0.27286 Zero-point vibrational energy 404724.1 (Joules/Mol) 96.73138 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.67 88.10 101.33 160.28 264.50 (Kelvin) 362.29 385.22 487.51 605.77 619.97 717.96 739.58 777.45 888.76 924.55 945.32 1017.21 1045.49 1053.63 1096.61 1145.38 1220.23 1224.44 1242.46 1261.53 1281.07 1353.81 1409.12 1425.53 1486.64 1508.49 1575.75 1629.18 1635.44 1640.73 1746.63 1752.91 1825.66 1913.80 1939.42 1963.83 2004.49 2017.38 2106.82 2203.84 2250.53 2311.21 2348.62 2385.45 2395.30 4613.42 4619.08 4677.83 4677.98 4707.56 4745.67 4759.82 Zero-point correction= 0.154151 (Hartree/Particle) Thermal correction to Energy= 0.164854 Thermal correction to Enthalpy= 0.165798 Thermal correction to Gibbs Free Energy= 0.116054 Sum of electronic and zero-point Energies= -665.427862 Sum of electronic and thermal Energies= -665.417159 Sum of electronic and thermal Enthalpies= -665.416215 Sum of electronic and thermal Free Energies= -665.465959 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 103.448 41.041 104.695 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.616 Rotational 0.889 2.981 31.620 Vibrational 101.670 35.080 31.459 Vibration 1 0.595 1.979 4.998 Vibration 2 0.597 1.973 4.417 Vibration 3 0.598 1.968 4.141 Vibration 4 0.607 1.940 3.244 Vibration 5 0.631 1.862 2.289 Vibration 6 0.664 1.760 1.718 Vibration 7 0.673 1.732 1.611 Vibration 8 0.719 1.598 1.218 Vibration 9 0.784 1.425 0.888 Vibration 10 0.792 1.403 0.856 Vibration 11 0.854 1.252 0.661 Vibration 12 0.869 1.219 0.624 Vibration 13 0.895 1.161 0.565 Vibration 14 0.977 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.415731D-53 -53.381188 -122.914727 Total V=0 0.333741D+18 17.523409 40.349140 Vib (Bot) 0.224183D-67 -67.649397 -155.768494 Vib (Bot) 1 0.453100D+01 0.656194 1.510943 Vib (Bot) 2 0.337180D+01 0.527861 1.215446 Vib (Bot) 3 0.292815D+01 0.466594 1.074372 Vib (Bot) 4 0.183791D+01 0.264325 0.608631 Vib (Bot) 5 0.109107D+01 0.037854 0.087162 Vib (Bot) 6 0.774423D+00 -0.111022 -0.255637 Vib (Bot) 7 0.722652D+00 -0.141071 -0.324828 Vib (Bot) 8 0.548412D+00 -0.260893 -0.600729 Vib (Bot) 9 0.416713D+00 -0.380163 -0.875358 Vib (Bot) 10 0.404073D+00 -0.393540 -0.906159 Vib (Bot) 11 0.329652D+00 -0.481945 -1.109719 Vib (Bot) 12 0.315727D+00 -0.500689 -1.152879 Vib (Bot) 13 0.293105D+00 -0.532977 -1.227225 Vib (Bot) 14 0.237314D+00 -0.624677 -1.438372 Vib (V=0) 0.179970D+04 3.255200 7.495374 Vib (V=0) 1 0.505851D+01 0.704022 1.621071 Vib (V=0) 2 0.390867D+01 0.592029 1.363197 Vib (V=0) 3 0.347054D+01 0.540397 1.244309 Vib (V=0) 4 0.240471D+01 0.381063 0.877430 Vib (V=0) 5 0.170018D+01 0.230496 0.530737 Vib (V=0) 6 0.142181D+01 0.152841 0.351930 Vib (V=0) 7 0.137876D+01 0.139490 0.321187 Vib (V=0) 8 0.124213D+01 0.094167 0.216827 Vib (V=0) 9 0.115088D+01 0.061031 0.140530 Vib (V=0) 10 0.114286D+01 0.057995 0.133538 Vib (V=0) 11 0.109889D+01 0.040955 0.094301 Vib (V=0) 12 0.109134D+01 0.037960 0.087406 Vib (V=0) 13 0.107958D+01 0.033254 0.076570 Vib (V=0) 14 0.105346D+01 0.022618 0.052080 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.102163D+09 8.009293 18.442080 Rotational 0.181516D+07 6.258916 14.411687 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000463 -0.000000508 0.000006185 2 6 0.000004663 0.000002831 -0.000004501 3 8 0.000002206 0.000002520 -0.000021148 4 6 -0.000014879 -0.000001318 0.000005561 5 6 0.000013022 -0.000002643 0.000010431 6 1 -0.000005450 -0.000000412 0.000000990 7 1 -0.000000505 -0.000002201 0.000002711 8 1 0.000001280 -0.000000277 -0.000000737 9 6 0.000000081 0.000007810 -0.000002309 10 6 -0.000009354 0.000001408 -0.000002175 11 6 0.000004432 -0.000001063 -0.000000236 12 6 0.000008548 -0.000000959 -0.000003246 13 6 0.000001018 0.000001568 0.000004131 14 6 -0.000009439 -0.000007549 -0.000002047 15 1 0.000000951 -0.000000909 0.000003430 16 1 -0.000002051 0.000000759 -0.000000095 17 7 -0.000018053 0.000007645 0.000018238 18 8 0.000007133 -0.000004521 -0.000004823 19 8 0.000011565 -0.000002039 -0.000006509 20 1 0.000000010 -0.000000246 -0.000002283 21 1 0.000004361 0.000000104 -0.000001564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021148 RMS 0.000006431 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018585 RMS 0.000003799 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 --- 0.00306 0.00400 0.01122 0.01293 0.01478 Eigenvalues --- 0.01651 0.01781 0.01803 0.02032 0.02284 Eigenvalues --- 0.02320 0.02414 0.02477 0.02748 0.02797 Eigenvalues --- 0.04914 0.05250 0.09854 0.10628 0.11002 Eigenvalues --- 0.11358 0.11374 0.11615 0.12039 0.12882 Eigenvalues --- 0.15980 0.17598 0.18500 0.19717 0.20867 Eigenvalues --- 0.21098 0.22770 0.24459 0.24820 0.29618 Eigenvalues --- 0.31766 0.34577 0.34737 0.36347 0.36535 Eigenvalues --- 0.36731 0.37331 0.38075 0.38216 0.38244 Eigenvalues --- 0.38783 0.40599 0.42530 0.42988 0.44791 Eigenvalues --- 0.46042 0.46927 0.47474 0.51964 0.55273 Eigenvalues --- 0.60699 0.77097 Angle between quadratic step and forces= 72.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012873 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59086 -0.00001 0.00000 -0.00002 -0.00002 2.59084 R2 2.72922 -0.00000 0.00000 0.00000 0.00000 2.72922 R3 2.77198 0.00000 0.00000 0.00000 0.00000 2.77199 R4 2.56435 -0.00001 0.00000 -0.00001 -0.00001 2.56434 R5 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R6 2.58074 -0.00002 0.00000 -0.00005 -0.00005 2.58070 R7 2.56443 -0.00001 0.00000 -0.00002 -0.00002 2.56442 R8 2.03915 -0.00000 0.00000 0.00000 0.00000 2.03915 R9 2.04242 -0.00000 0.00000 -0.00001 -0.00001 2.04242 R10 2.66244 -0.00000 0.00000 -0.00000 -0.00000 2.66244 R11 2.65995 -0.00000 0.00000 -0.00000 -0.00000 2.65995 R12 2.62367 -0.00001 0.00000 -0.00001 -0.00001 2.62366 R13 2.05171 -0.00000 0.00000 -0.00000 -0.00000 2.05171 R14 2.63590 -0.00000 0.00000 -0.00001 -0.00001 2.63589 R15 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 R16 2.63389 -0.00001 0.00000 -0.00001 -0.00001 2.63388 R17 2.77176 -0.00000 0.00000 -0.00000 -0.00000 2.77176 R18 2.62592 -0.00001 0.00000 -0.00002 -0.00002 2.62591 R19 2.04661 -0.00000 0.00000 -0.00000 -0.00000 2.04661 R20 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R21 2.32792 0.00001 0.00000 0.00002 0.00002 2.32794 R22 2.32803 -0.00001 0.00000 -0.00003 -0.00003 2.32800 A1 1.83388 -0.00000 0.00000 -0.00000 -0.00000 1.83388 A2 2.22004 0.00000 0.00000 -0.00000 -0.00000 2.22004 A3 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A4 1.93759 -0.00000 0.00000 -0.00001 -0.00001 1.93758 A5 2.32627 0.00000 0.00000 0.00001 0.00001 2.32628 A6 2.01867 0.00000 0.00000 0.00000 0.00000 2.01867 A7 1.86559 0.00001 0.00000 0.00002 0.00002 1.86561 A8 1.92834 -0.00000 0.00000 -0.00000 -0.00000 1.92834 A9 2.01918 -0.00000 0.00000 -0.00002 -0.00002 2.01916 A10 2.33564 0.00000 0.00000 0.00002 0.00002 2.33566 A11 1.85935 0.00000 0.00000 -0.00000 -0.00000 1.85935 A12 2.21881 -0.00001 0.00000 -0.00006 -0.00006 2.21875 A13 2.20453 0.00000 0.00000 0.00006 0.00006 2.20459 A14 2.11292 0.00000 0.00000 0.00000 0.00000 2.11292 A15 2.10646 -0.00000 0.00000 -0.00001 -0.00001 2.10644 A16 2.06381 0.00000 0.00000 0.00001 0.00001 2.06382 A17 2.11560 -0.00000 0.00000 -0.00001 -0.00001 2.11559 A18 2.08783 -0.00000 0.00000 -0.00003 -0.00003 2.08779 A19 2.07953 0.00001 0.00000 0.00005 0.00005 2.07958 A20 2.07487 -0.00000 0.00000 -0.00000 -0.00000 2.07486 A21 2.12263 0.00000 0.00000 0.00002 0.00002 2.12265 A22 2.08562 -0.00000 0.00000 -0.00002 -0.00002 2.08560 A23 2.12155 0.00000 0.00000 0.00002 0.00002 2.12157 A24 2.08065 -0.00000 0.00000 -0.00002 -0.00002 2.08063 A25 2.08098 -0.00000 0.00000 -0.00000 -0.00000 2.08098 A26 2.07493 -0.00000 0.00000 -0.00001 -0.00001 2.07492 A27 2.08579 -0.00000 0.00000 -0.00001 -0.00001 2.08577 A28 2.12245 0.00000 0.00000 0.00003 0.00003 2.12247 A29 2.11556 0.00000 0.00000 -0.00000 -0.00000 2.11556 A30 2.08800 -0.00000 0.00000 -0.00003 -0.00003 2.08797 A31 2.07946 0.00000 0.00000 0.00003 0.00003 2.07949 A32 2.05501 -0.00001 0.00000 -0.00004 -0.00004 2.05498 A33 2.05468 0.00001 0.00000 0.00003 0.00003 2.05471 A34 2.17349 0.00001 0.00000 0.00001 0.00001 2.17350 D1 0.00238 -0.00000 0.00000 -0.00000 -0.00000 0.00238 D2 -3.09729 0.00000 0.00000 0.00009 0.00009 -3.09720 D3 3.13337 -0.00000 0.00000 -0.00006 -0.00006 3.13331 D4 0.03370 0.00000 0.00000 0.00003 0.00003 0.03373 D5 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00600 D6 -3.11539 0.00000 0.00000 0.00004 0.00004 -3.11535 D7 -3.13692 0.00000 0.00000 0.00006 0.00006 -3.13686 D8 0.03688 0.00000 0.00000 0.00009 0.00009 0.03697 D9 0.40354 -0.00000 0.00000 0.00015 0.00015 0.40369 D10 -2.73684 0.00000 0.00000 0.00025 0.00025 -2.73660 D11 -2.75100 -0.00000 0.00000 0.00008 0.00008 -2.75092 D12 0.39181 0.00000 0.00000 0.00018 0.00018 0.39199 D13 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D14 3.10988 -0.00000 0.00000 -0.00007 -0.00007 3.10981 D15 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D16 3.12849 0.00000 0.00000 0.00002 0.00002 3.12851 D17 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D18 3.11734 -0.00000 0.00000 -0.00004 -0.00004 3.11730 D19 -3.12537 -0.00000 0.00000 -0.00003 -0.00003 -3.12539 D20 -0.01564 -0.00000 0.00000 -0.00006 -0.00006 -0.01570 D21 -3.12927 0.00000 0.00000 0.00007 0.00007 -3.12920 D22 0.03517 0.00000 0.00000 0.00005 0.00005 0.03521 D23 0.01114 -0.00000 0.00000 -0.00003 -0.00003 0.01111 D24 -3.10761 -0.00000 0.00000 -0.00005 -0.00005 -3.10766 D25 3.13619 -0.00000 0.00000 -0.00002 -0.00002 3.13616 D26 0.01415 -0.00000 0.00000 -0.00007 -0.00007 0.01409 D27 -0.00423 0.00000 0.00000 0.00007 0.00007 -0.00416 D28 -3.12626 0.00000 0.00000 0.00003 0.00003 -3.12623 D29 -0.01025 -0.00000 0.00000 -0.00002 -0.00002 -0.01027 D30 -3.13900 -0.00000 0.00000 -0.00003 -0.00003 -3.13903 D31 3.10861 -0.00000 0.00000 -0.00000 -0.00000 3.10861 D32 -0.02014 -0.00000 0.00000 -0.00001 -0.00001 -0.02015 D33 0.00237 0.00000 0.00000 0.00003 0.00003 0.00240 D34 -3.13610 0.00000 0.00000 -0.00000 -0.00000 -3.13611 D35 3.13140 0.00000 0.00000 0.00004 0.00004 3.13144 D36 -0.00708 0.00000 0.00000 0.00001 0.00001 -0.00707 D37 0.00433 0.00000 0.00000 0.00001 0.00001 0.00435 D38 3.13858 0.00000 0.00000 0.00001 0.00001 3.13860 D39 -3.14038 0.00000 0.00000 0.00004 0.00004 -3.14033 D40 -0.00612 0.00000 0.00000 0.00004 0.00004 -0.00608 D41 3.13607 0.00000 0.00000 0.00024 0.00024 3.13631 D42 -0.00614 0.00000 0.00000 0.00025 0.00025 -0.00589 D43 -0.00248 0.00000 0.00000 0.00021 0.00021 -0.00227 D44 3.13849 0.00000 0.00000 0.00022 0.00022 3.13871 D45 -0.00332 -0.00000 0.00000 -0.00007 -0.00007 -0.00338 D46 3.11881 -0.00000 0.00000 -0.00002 -0.00002 3.11879 D47 -3.13741 -0.00000 0.00000 -0.00006 -0.00006 -3.13747 D48 -0.01528 -0.00000 0.00000 -0.00002 -0.00002 -0.01530 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000640 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-3.794592D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.371 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4442 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4669 -DE/DX = 0.0 ! ! R4 R(2,3) 1.357 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0793 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3657 -DE/DX = 0.0 ! ! R7 R(4,5) 1.357 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0791 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0808 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4089 -DE/DX = 0.0 ! ! R11 R(9,14) 1.4076 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3884 -DE/DX = 0.0 ! ! R13 R(10,21) 1.0857 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3949 -DE/DX = 0.0 ! ! R15 R(11,20) 1.083 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3938 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4668 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3896 -DE/DX = 0.0 ! ! R19 R(13,16) 1.083 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0854 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2319 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2319 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.0737 -DE/DX = 0.0 ! ! A2 A(2,1,9) 127.1988 -DE/DX = 0.0 ! ! A3 A(5,1,9) 127.7244 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.0155 -DE/DX = 0.0 ! ! A5 A(1,2,8) 133.2854 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.6611 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.8904 -DE/DX = 0.0 ! ! A8 A(3,4,5) 110.4856 -DE/DX = 0.0 ! ! A9 A(3,4,7) 115.6904 -DE/DX = 0.0 ! ! A10 A(5,4,7) 133.8224 -DE/DX = 0.0 ! ! A11 A(1,5,4) 106.533 -DE/DX = 0.0 ! ! A12 A(1,5,6) 127.1283 -DE/DX = 0.0 ! ! A13 A(4,5,6) 126.3105 -DE/DX = 0.0 ! ! A14 A(1,9,10) 121.0614 -DE/DX = 0.0 ! ! A15 A(1,9,14) 120.6911 -DE/DX = 0.0 ! ! A16 A(10,9,14) 118.2475 -DE/DX = 0.0 ! ! A17 A(9,10,11) 121.2149 -DE/DX = 0.0 ! ! A18 A(9,10,21) 119.6238 -DE/DX = 0.0 ! ! A19 A(11,10,21) 119.1486 -DE/DX = 0.0 ! ! A20 A(10,11,12) 118.8811 -DE/DX = 0.0 ! ! A21 A(10,11,20) 121.6176 -DE/DX = 0.0 ! ! A22 A(12,11,20) 119.4972 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.5558 -DE/DX = 0.0 ! ! A24 A(11,12,17) 119.2125 -DE/DX = 0.0 ! ! A25 A(13,12,17) 119.2314 -DE/DX = 0.0 ! ! A26 A(12,13,14) 118.8848 -DE/DX = 0.0 ! ! A27 A(12,13,16) 119.5067 -DE/DX = 0.0 ! ! A28 A(14,13,16) 121.6072 -DE/DX = 0.0 ! ! A29 A(9,14,13) 121.2126 -DE/DX = 0.0 ! ! A30 A(9,14,15) 119.6337 -DE/DX = 0.0 ! ! A31 A(13,14,15) 119.1444 -DE/DX = 0.0 ! ! A32 A(12,17,18) 117.7437 -DE/DX = 0.0 ! ! A33 A(12,17,19) 117.7245 -DE/DX = 0.0 ! ! A34 A(18,17,19) 124.5318 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.1364 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) -177.4617 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 179.5288 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 1.9308 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.3441 -DE/DX = 0.0 ! ! D6 D(2,1,5,6) -178.4987 -DE/DX = 0.0 ! ! D7 D(9,1,5,4) -179.7323 -DE/DX = 0.0 ! ! D8 D(9,1,5,6) 2.1131 -DE/DX = 0.0 ! ! D9 D(2,1,9,10) 23.121 -DE/DX = 0.0 ! ! D10 D(2,1,9,14) -156.8096 -DE/DX = 0.0 ! ! D11 D(5,1,9,10) -157.6207 -DE/DX = 0.0 ! ! D12 D(5,1,9,14) 22.4488 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.1228 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 178.1832 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.3554 -DE/DX = 0.0 ! ! D16 D(2,3,4,7) 179.2493 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.436 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) 178.6103 -DE/DX = 0.0 ! ! D19 D(7,4,5,1) -179.0703 -DE/DX = 0.0 ! ! D20 D(7,4,5,6) -0.8961 -DE/DX = 0.0 ! ! D21 D(1,9,10,11) -179.2939 -DE/DX = 0.0 ! ! D22 D(1,9,10,21) 2.0148 -DE/DX = 0.0 ! ! D23 D(14,9,10,11) 0.6383 -DE/DX = 0.0 ! ! D24 D(14,9,10,21) -178.053 -DE/DX = 0.0 ! ! D25 D(1,9,14,13) 179.6902 -DE/DX = 0.0 ! ! D26 D(1,9,14,15) 0.8108 -DE/DX = 0.0 ! ! D27 D(10,9,14,13) -0.2423 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -179.1217 -DE/DX = 0.0 ! ! D29 D(9,10,11,12) -0.5872 -DE/DX = 0.0 ! ! D30 D(9,10,11,20) -179.8513 -DE/DX = 0.0 ! ! D31 D(21,10,11,12) 178.1102 -DE/DX = 0.0 ! ! D32 D(21,10,11,20) -1.1539 -DE/DX = 0.0 ! ! D33 D(10,11,12,13) 0.136 -DE/DX = 0.0 ! ! D34 D(10,11,12,17) -179.6855 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) 179.4161 -DE/DX = 0.0 ! ! D36 D(20,11,12,17) -0.4055 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 0.2482 -DE/DX = 0.0 ! ! D38 D(11,12,13,16) 179.8276 -DE/DX = 0.0 ! ! D39 D(17,12,13,14) -179.9303 -DE/DX = 0.0 ! ! D40 D(17,12,13,16) -0.3508 -DE/DX = 0.0 ! ! D41 D(11,12,17,18) 179.6837 -DE/DX = 0.0 ! ! D42 D(11,12,17,19) -0.3517 -DE/DX = 0.0 ! ! D43 D(13,12,17,18) -0.1421 -DE/DX = 0.0 ! ! D44 D(13,12,17,19) 179.8225 -DE/DX = 0.0 ! ! D45 D(12,13,14,9) -0.19 -DE/DX = 0.0 ! ! D46 D(12,13,14,15) 178.6947 -DE/DX = 0.0 ! ! D47 D(16,13,14,9) -179.7603 -DE/DX = 0.0 ! ! D48 D(16,13,14,15) -0.8755 -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 0.202373D+01 0.514382D+01 0.171579D+02 x 0.180301D+01 0.458279D+01 0.152865D+02 y 0.126106D-01 0.320528D-01 0.106917D+00 z 0.918973D+00 0.233580D+01 0.779138D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.123564D+03 0.183103D+02 0.203730D+02 aniso 0.141762D+03 0.210070D+02 0.233734D+02 xx 0.182129D+03 0.269887D+02 0.300290D+02 yx -0.908706D+01 -0.134656D+01 -0.149825D+01 yy 0.483849D+02 0.716991D+01 0.797760D+01 zx 0.414706D+02 0.614531D+01 0.683758D+01 zy 0.147501D+02 0.218574D+01 0.243196D+01 zz 0.140178D+03 0.207723D+02 0.231123D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.11484198 0.00293052 -0.16849319 6 -2.28871415 -0.09402634 1.23771399 8 -1.76089584 -0.10732039 3.74712497 6 0.80812660 -0.01183899 3.97350688 6 1.91146335 0.04647680 1.65929828 1 3.91428076 0.16487162 1.27694326 1 1.52704000 0.01432580 5.88154932 1 -4.26502064 -0.22162365 0.75016502 6 0.09343087 0.02802218 -2.93252600 6 -1.92961392 0.85113375 -4.45514742 6 -1.74891678 0.85156705 -7.07258939 6 0.49414195 0.03976918 -8.19402545 6 2.54221663 -0.77143928 -6.75017175 6 2.32695101 -0.77533399 -4.13308859 1 3.90229864 -1.44353547 -3.00220958 1 4.25227780 -1.39375167 -7.68667580 7 0.70467668 0.04701067 -10.95776541 8 2.71219866 -0.66950931 -11.89354623 8 -1.13913283 0.76815649 -12.18252223 1 -3.29455454 1.48579188 -8.25466063 1 -3.65013896 1.53635031 -3.57209536 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.202373D+01 0.514382D+01 0.171579D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.202373D+01 0.514382D+01 0.171579D+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 0.123564D+03 0.183103D+02 0.203730D+02 aniso 0.141762D+03 0.210070D+02 0.233734D+02 xx 0.115403D+03 0.171009D+02 0.190273D+02 yx -0.169658D+02 -0.251408D+01 -0.279729D+01 yy 0.482780D+02 0.715406D+01 0.795996D+01 zx -0.749272D+01 -0.111031D+01 -0.123538D+01 zy -0.241509D+01 -0.357879D+00 -0.398194D+00 zz 0.207011D+03 0.306759D+02 0.341316D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C10H7N1O3\BESSELMAN\22-Apr-2 021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C10H7O3N\\0,1\C,-0.1070416422,0.0012271444,0.0136451351\C,0.033 7165168,-0.0410498738,1.376767396\O,1.3436713121,-0.0408762652,1.73097 27383\C,2.0675759205,0.0052050688,0.5738658861\C,1.2415467825,0.026203 4301,-0.5026054179\H,1.5423440313,0.0835463535,-1.5391231716\H,3.13985 23021,0.0238897634,0.6933397185\H,-0.6708161185,-0.1061844666,2.191780 3798\C,-1.3601725521,0.0049696025,-0.7488217433\C,-2.5658529467,0.4395 963568,-0.1636344055\C,-3.7564491102,0.430829612,-0.8777936328\C,-3.74 44866954,-0.0069735737,-2.2021080273\C,-2.5699511832,-0.4356119439,-2. 8180629387\C,-1.3878244192,-0.4286081971,-2.0876808643\H,-0.4747349555 ,-0.7816494949,-2.5564426985\H,-2.5992693995,-0.7714597497,-3.84727635 03\N,-4.9968999146,-0.0126803713,-2.9655120599\O,-4.9542033493,-0.3989 779531,-4.1344818871\O,-6.0188706471,0.3686099485,-2.3929144522\H,-4.6 86465371,0.7656628938,-0.4352281725\H,-2.5643768861,0.8085756101,0.857 4604644\\Version=ES64L-G16RevC.01\State=1-A\HF=-665.582013\RMSD=2.756e -09\RMSF=6.431e-06\ZeroPoint=0.1541513\Thermal=0.1648542\ETot=-665.417 1588\HTot=-665.4162147\GTot=-665.4659588\Dipole=1.8030064,0.0126106,0. 9189731\DipoleDeriv=-0.0639182,0.002739,-0.096685,0.0417813,-0.0288779 ,0.0477623,-0.356687,0.0042288,-0.3004231,0.4279995,0.0081455,0.362569 5,0.0751983,-0.048774,0.0183045,0.5312798,-0.0245595,0.5100234,-0.9344 9,-0.0040654,-0.5170406,-0.0499934,-0.1376693,-0.0168534,-0.2423998,0. 0304058,-0.7029957,0.1397228,-0.0001281,0.0003525,0.0329189,-0.0495329 ,0.0055079,-0.1809888,-0.0185243,0.2603939,0.0463765,0.008413,-0.00764 6,-0.0651478,-0.1682638,-0.0579812,-0.1245871,-0.0147052,-0.0488787,0. 0970123,-0.0060173,0.0296214,0.0078771,0.1401668,0.0091914,0.0491416,0 .0053749,-0.0045859,-0.0083593,-0.003034,-0.0103525,0.0053321,0.162950 7,0.0067576,-0.0279889,0.0027978,0.0713303,0.028719,-0.0010331,0.03128 46,-0.0166712,0.1555597,0.0038385,0.0469802,0.0094103,0.0583736,0.6758 167,-0.0055751,0.4043705,-0.0375044,0.0844217,-0.0302484,0.4843089,0.0 002158,0.4020955,-0.5188913,0.0214556,-0.1926601,0.0507237,-0.108792,0 .0997233,-0.0343589,0.09507,0.0696406,0.193804,-0.0413519,0.0355116,0. 037597,-0.0536357,0.0479872,0.3088551,-0.0035237,0.1246136,-0.653062,0 .0062063,-0.4305537,0.0043403,0.0500713,-0.0079402,-0.4099102,-0.00899 2,-0.2343501,0.2740795,0.0228783,0.2808544,-0.0511425,-0.0555304,-0.00 08892,0.0009097,0.033655,0.0572322,-0.1133499,-0.0853922,-0.2262505,-0 .1138468,-0.113139,-0.0016061,-0.3886203,0.02265,-0.3340481,-0.0464232 ,0.0486839,0.0487707,0.0543005,0.0927094,-0.0222622,0.0507776,-0.02688 75,0.065662,0.1103892,-0.0007472,-0.0096095,-0.0023848,0.115116,-0.029 672,0.0045762,-0.0283531,0.0415868,2.0728457,-0.1756022,0.5488753,-0.1 687515,0.4175411,0.3005214,0.5301004,0.29541,1.5314543,-0.6532415,0.00 03549,-0.2356523,-0.0213066,-0.3296471,-0.2206354,-0.2953939,-0.206288 5,-1.0803875,-1.2025312,0.1799278,-0.0199183,0.1955559,-0.3284293,-0.0 82162,0.0499532,-0.0959198,-0.5240915,0.0529961,0.025288,0.0328448,0.0 248722,0.1145812,-0.0142621,0.0188769,-0.0120724,0.0983987,0.074505,-0 .0011457,-0.0286871,-0.0037481,0.0891735,-0.055082,-0.0148247,-0.05939 25,-0.0610442\Polar=182.1289178,-9.087064,48.3849276,41.4705987,14.750 0841,140.1781519\Quadrupole=-3.0269975,1.8283664,1.1986311,-0.4123485, -9.4170743,0.7574342\PG=C01 [X(C10H7N1O3)]\NImag=0\\0.66210456,-0.0046 4563,0.14274719,0.10075127,-0.00428769,0.70996770,-0.09721635,0.000357 66,-0.01830987,0.64186526,0.00222155,-0.06385154,0.01501855,0.01645242 ,0.11749782,-0.02349411,0.01002928,-0.39226250,-0.13036265,-0.03518657 ,0.82439344,-0.05123023,0.00202493,-0.06124688,-0.25692664,-0.00039982 ,-0.07541532,0.48235388,-0.00018641,0.01190431,-0.00011305,-0.00039204 ,-0.06151548,0.00297353,0.00391319,0.09418819,-0.01403095,0.00123155,- 0.04658225,-0.03504857,0.00267701,-0.11169764,-0.00022216,-0.01315525, 0.46264318,-0.05619312,-0.00091483,0.00585196,-0.10198254,-0.00203503, 0.02424987,-0.12817976,-0.00262673,0.04792990,0.87208847,0.00220275,0. 01052457,-0.00072796,-0.00276442,0.01478106,0.00110669,-0.00387479,-0. 06267396,0.00627652,0.00921040,0.11609503,-0.05691190,0.00007821,0.022 35686,0.05132505,0.00088275,-0.02109874,0.08783640,0.00566987,-0.21990 293,0.13485700,-0.01318835,0.61081338,-0.22408274,-0.00195118,0.038548 82,0.00113162,-0.00164422,0.06909579,-0.00792473,0.00097714,-0.0190550 0,-0.22996600,0.00076488,-0.16127316,0.57214284,-0.00608191,-0.0591444 7,0.00054298,-0.00058624,0.01165204,0.00257392,-0.00012860,0.01281244, 0.00358390,0.00168479,-0.05797693,0.00606551,0.00686186,0.11407920,0.0 6625936,0.00112097,-0.13025143,0.01176496,0.00163892,-0.03433465,0.025 17303,0.00351844,-0.09083358,-0.17408384,0.00543951,-0.31532149,0.0101 0363,-0.02995200,0.89003310,0.00152266,-0.00121763,0.02503184,-0.00730 379,-0.00009838,0.00101309,-0.00036586,-0.00014952,-0.00618189,0.01209 739,0.00110398,-0.01624650,-0.08078809,-0.00453553,0.08111027,0.073372 26,0.00066676,-0.00138882,0.00003436,0.00026614,0.00270219,0.00030796, -0.00068977,0.00915540,0.00045095,-0.00021456,-0.00266146,-0.00074523, -0.00468592,-0.02806469,0.01794431,0.00545443,0.02276393,-0.00116609,- 0.00004304,-0.00068771,-0.00114246,0.00011803,-0.00099727,-0.00056866, 0.00050601,-0.00282149,0.01168347,0.00060954,-0.01131178,0.07855835,0. 01674321,-0.33535287,-0.08577092,-0.01740201,0.35140804,-0.00021977,-0 .00005466,-0.00197038,0.00227862,-0.00020480,0.00284261,-0.01518695,-0 .00015597,0.00091622,-0.36071300,-0.00571636,-0.04024385,-0.00419460,- 0.00025369,0.00332724,-0.00013279,0.00006129,-0.00048844,0.37890294,0. 00006672,0.00550918,0.00068484,-0.00013604,0.00268689,0.00003127,-0.00 116824,-0.00588818,-0.00060047,-0.00543570,-0.02343596,0.00057760,0.00 064631,0.00147106,-0.00010564,-0.00001098,-0.00244939,-0.00014168,0.00 632265,0.01940802,-0.00245223,0.00018031,-0.00424594,0.00037036,0.0003 5602,-0.00644495,0.03713605,0.00039167,0.00216599,-0.05217614,0.000147 78,-0.06259346,-0.01956517,-0.00074487,0.00920956,0.00073156,-0.000074 78,0.00007395,0.03575068,-0.00040159,0.06003997,0.00920685,0.00060921, -0.00354210,-0.17543185,-0.01256509,0.14432325,-0.02651630,-0.00165551 ,0.02564275,-0.00326888,0.00002959,-0.00546387,-0.00002072,-0.00005120 ,-0.00201421,0.00080641,-0.00005415,0.00000540,-0.00045899,-0.00001955 ,0.00143715,0.19628828,-0.00102861,0.00174277,-0.00143839,-0.01416760, -0.02361435,0.01761929,0.00117448,-0.00572377,-0.00058887,-0.00009730, 0.00270523,0.00073526,-0.00041404,0.00411843,0.00002727,-0.00003755,0. 00133649,0.00002864,0.00000650,0.00184219,0.00000523,0.01319910,0.0196 4963,0.01843617,0.00103009,-0.00523904,0.15604579,0.01640607,-0.244941 18,-0.01061928,-0.00125775,0.01312798,-0.00327617,0.00019510,-0.000725 71,-0.00117338,0.00033142,-0.00493695,0.00126921,0.00002659,0.00002017 ,-0.00031962,0.00008700,0.00069787,-0.16035164,-0.01695517,0.24131214, -0.20955251,0.00391093,-0.05940397,-0.00427960,-0.00239688,-0.01979296 ,0.01074460,0.00023015,0.00176662,-0.00323766,-0.00076019,0.00916175,- 0.02877017,0.00285965,-0.01605703,0.00193950,-0.00027497,-0.00035400,- 0.00006444,-0.00017269,-0.00089985,0.00021670,0.00075799,0.00094981,0. 64410676,0.00380377,-0.06017138,-0.00589433,0.00050954,-0.00231417,-0. 00011206,-0.00068366,0.00841701,0.00061175,-0.00011815,0.00268084,-0.0 0028095,0.00035834,-0.00056120,0.00025064,-0.00009601,-0.00141662,-0.0 0008989,0.00000190,0.00115185,0.00009413,0.00008223,-0.00192891,-0.000 00526,-0.08304355,0.21983698,-0.06508164,-0.00551879,-0.13895517,-0.03 279076,-0.00117730,-0.01768931,0.00189866,0.00084797,-0.00565162,0.005 54006,-0.00008972,-0.00013790,0.00318009,0.00116652,0.01421199,0.00006 229,-0.00022755,-0.00061468,0.00033295,-0.00009515,0.00127296,0.000770 44,0.00045649,0.00079825,0.02541401,0.13673955,0.61947111,-0.03956433, 0.00907413,0.00016253,0.00145182,0.00197325,0.00656497,-0.00318157,-0. 00079170,0.00171785,-0.00195236,-0.00023401,-0.00292491,0.00367669,0.0 0027423,-0.00248258,-0.00042110,0.00024118,0.00027408,-0.00011302,-0.0 0004854,-0.00022369,-0.00018161,0.00003541,0.00010506,-0.24578587,0.04 863619,0.03938351,0.65425118,0.00234626,0.00458929,0.00166701,-0.00045 472,0.00019523,0.00053600,-0.00003182,-0.00015091,-0.00083903,0.000254 90,-0.00000780,0.00036949,-0.00179310,0.00167666,-0.00076332,0.0002086 0,-0.00005518,0.00000967,-0.00003179,-0.00020315,-0.00011716,0.0001461 0,0.00007216,-0.00051754,0.06858896,-0.09086678,-0.03802261,-0.0856154 4,0.20914481,-0.01479794,0.00565010,0.01491815,-0.00188542,0.00028133, 0.00069513,-0.00109747,-0.00055458,-0.00081137,-0.00088502,-0.00027092 ,0.00026562,-0.00212878,-0.00021138,-0.00322917,-0.00001713,0.00002415 ,0.00009863,-0.00013389,0.00005382,-0.00039488,-0.00008974,0.00084507, -0.00045672,0.09197347,-0.04803002,-0.15738303,0.05579152,0.18179961,0 .67989402,0.00184651,0.00171429,0.00647014,-0.00032083,-0.00108513,-0. 00162848,0.00152820,0.00053379,-0.00090849,0.00014117,-0.00015562,0.00 171586,-0.00187695,0.00070985,-0.00098716,0.00023675,-0.00003998,-0.00 006089,0.00000049,-0.00012798,-0.00011852,-0.00004231,-0.00015429,-0.0 0030449,-0.05621146,0.01680525,0.01475423,-0.29510820,0.00129139,-0.13 664660,0.73576120,0.00236268,0.00427294,-0.00377459,-0.00037127,-0.000 14763,-0.00015759,-0.00042781,0.00019444,0.00027386,0.00023705,-0.0000 7163,-0.00065094,0.00074905,0.00047218,0.00081165,0.00001500,-0.000023 94,-0.00002096,0.00003466,-0.00013124,0.00010759,-0.00005888,-0.000379 44,0.00003816,0.00323227,0.00862962,0.01490839,0.02206839,-0.06721025, -0.01609516,-0.11593153,0.21193925,0.00644146,-0.00357905,0.00223009,0 .00001765,-0.00078284,-0.00271811,0.00152818,0.00053489,-0.00037492,0. 00056621,0.00030166,0.00146043,-0.00123357,0.00035414,0.00035723,0.000 12864,-0.00016393,-0.00009530,0.00002324,-0.00008156,0.00009045,0.0000 1380,-0.00048349,0.00023527,-0.02826976,0.02253647,0.05550850,-0.07426 983,-0.02802148,-0.18427274,0.00909210,0.16510114,0.63431784,-0.003832 32,0.00015883,-0.00460004,0.00235519,0.00055111,0.00418693,-0.00430954 ,-0.00044683,-0.00014971,0.00023421,0.00045395,-0.00214595,0.00153035, -0.00075917,-0.00060185,0.00006839,-0.00007967,0.00008748,-0.00007461, 0.00007192,-0.00000240,-0.00005739,-0.00021684,0.00000527,-0.01017760, 0.01002646,0.02913596,0.02137723,-0.01205477,-0.02475349,-0.11587921,0 .00797083,-0.00900397,0.59106745,-0.00013198,-0.00009129,-0.00031574,- 0.00028222,0.00023709,-0.00012294,0.00003745,-0.00014751,0.00022530,-0 .00017870,-0.00005901,-0.00018886,0.00028627,-0.00006363,0.00014136,-0 .00008030,0.00008541,0.00003230,0.00000696,0.00001818,0.00001044,0.000 00019,0.00013964,0.00006618,0.01056436,-0.01348224,-0.01660977,-0.0277 8609,0.00842173,-0.00648166,0.02586051,-0.09117206,-0.07562195,-0.1075 8963,0.21318450,-0.00248676,0.00060075,-0.00370621,0.00046504,0.000981 36,0.00232200,-0.00238412,-0.00062171,0.00045349,-0.00030694,-0.000019 67,-0.00182718,0.00153828,-0.00049994,0.00022846,-0.00013985,0.0001370 5,0.00004758,-0.00002544,0.00011012,0.00001722,0.00001993,0.00025914,0 .00010744,0.02887532,-0.01697546,-0.03882887,-0.07263025,0.00166703,-0 .02894132,0.04449914,-0.08649603,-0.29896307,-0.05820995,0.17931107,0. 64723945,0.00446894,0.00200922,0.00586126,-0.00184757,0.00017774,-0.00 353030,0.00270932,-0.00025719,0.00032989,-0.00035863,-0.00049211,0.001 11254,-0.00111052,0.00048750,0.00077209,0.00004927,0.00032977,-0.00014 053,0.00004933,-0.00000875,0.00001362,0.00003306,0.00037938,0.00016230 ,0.02790108,-0.02776003,-0.07067027,-0.05960229,0.00863701,-0.00503440 ,0.02899931,0.01842698,0.06618213,-0.24872201,0.05505528,0.05916293,0. 66469891,0.00177213,0.00456174,-0.00367956,-0.00100115,0.00050211,-0.0 0015736,0.00026454,-0.00052404,-0.00022799,-0.00020380,0.00019831,0.00 001471,0.00047327,-0.00001570,0.00010561,-0.00001664,-0.00022830,0.000 08346,-0.00000232,-0.00001789,-0.00002315,0.00000033,-0.00008757,-0.00 007637,-0.01418717,0.00845453,0.00338058,0.01088670,-0.00640193,0.0023 4719,0.00453057,0.00110223,-0.02237749,0.07288753,-0.09065930,-0.04654 631,-0.08938470,0.21134843,0.00339120,-0.00357952,-0.00272096,-0.00138 535,-0.00062720,-0.00065739,0.00029096,0.00066542,-0.00017344,-0.00024 114,-0.00015959,0.00025782,0.00015420,0.00052171,0.00013550,-0.0003815 8,-0.00006937,0.00013892,-0.00000901,-0.00003702,-0.00000690,0.0000373 1,0.00000505,0.00005034,-0.02785787,-0.00482682,-0.02760619,-0.0001738 9,0.00154228,-0.00175482,0.02584830,-0.01426604,-0.01830917,0.11275452 ,-0.05723892,-0.16922091,0.04285721,0.18043940,0.70615133,0.00006609,- 0.00920136,-0.03605628,-0.00236944,-0.00056245,0.00364140,-0.00484116, 0.00082639,-0.00208845,0.00087962,0.00040950,-0.00176019,0.00158290,-0 .00037263,-0.00172384,-0.00047787,-0.00056055,0.00000526,-0.00009317,0 .00003610,0.00004499,-0.00004857,-0.00023852,-0.00031936,-0.12445636,0 .02021971,0.02936248,0.03242606,0.00538183,0.02910274,-0.01627926,-0.0 0742836,-0.02789862,-0.05841365,0.01797470,0.01648100,-0.29136425,0.00 123566,-0.13600865,0.72135446,-0.00215874,0.00489080,-0.00101514,0.001 17745,0.00171463,0.00077842,0.00029387,-0.00026213,-0.00042287,0.00060 590,-0.00001082,0.00031841,-0.00028106,-0.00024850,0.00043053,0.000457 73,0.00008487,-0.00039913,0.00002351,-0.00002610,0.00003667,-0.0001063 8,-0.00018204,-0.00012445,0.00102881,-0.09068961,-0.07792488,0.0174102 9,-0.00003184,-0.01428438,-0.00581984,-0.00685288,-0.00788812,0.002914 12,0.00902236,0.01212870,0.02193080,-0.06759035,-0.01568420,-0.1158820 2,0.20601698,-0.01628013,-0.00538814,-0.02658937,0.00180935,-0.0009513 8,0.00679263,-0.00309740,0.00047913,-0.00063081,0.00105908,0.00022342, -0.00208199,0.00326821,-0.00127777,0.00011938,0.00023714,0.00034317,-0 .00012622,-0.00001148,0.00008418,0.00007792,-0.00000231,-0.00045135,-0 .00031193,-0.02421610,-0.06607431,-0.28304486,0.06395343,-0.02077999,- 0.01631801,-0.02257785,-0.00906507,-0.04501247,-0.03180272,0.02137262, 0.05042729,-0.07352900,-0.02797833,-0.18478309,0.01816795,0.15933754,0 .61707351,-0.00012573,-0.00079879,-0.00025729,0.00011330,-0.00010629,0 .00018345,0.00002409,0.00010081,-0.00001649,0.00017056,-0.00001701,-0. 00004583,-0.00045930,-0.00032443,-0.00041949,-0.00072781,-0.00045340,- 0.00084725,0.00000685,-0.00001321,0.00001992,0.00000596,0.00000193,0.0 0000519,0.00372011,-0.00044729,-0.00111145,0.00117121,0.00056933,-0.00 084137,0.00022048,-0.00024996,-0.00056907,-0.00175090,0.00040287,-0.00 452097,-0.01956593,0.00880881,0.01285688,-0.25759168,0.08178890,0.1018 2818,0.27483338,-0.00047222,-0.00271975,0.00089184,0.00032269,-0.00009 731,0.00051636,-0.00041675,0.00018907,0.00029157,-0.00004767,-0.000090 70,-0.00004120,0.00017739,-0.00005553,-0.00051553,-0.00087625,0.000153 24,-0.00003522,-0.00000399,0.00001861,0.00001227,0.00000580,-0.0000028 1,0.00005389,0.00892588,0.00004514,-0.00330842,0.00012048,0.00451899,- 0.00327921,-0.00021795,-0.00024990,0.00012786,0.00087675,0.00648213,-0 .00202994,-0.00141463,0.00275714,0.00016028,0.08223196,-0.06907621,-0. 04714940,-0.08870317,0.06182756,0.00170001,0.00099704,0.00058700,0.000 00129,0.00019022,-0.00006252,-0.00032196,-0.00021696,0.00071643,-0.000 37877,0.00028461,-0.00063501,0.00015027,0.00024598,-0.00000060,-0.0007 4197,-0.00055315,0.00019880,0.00000699,-0.00004558,0.00003148,0.000024 73,-0.00005195,0.00008385,0.02665567,-0.00937051,-0.00861084,-0.001951 80,-0.00309694,-0.00464560,-0.00078034,-0.00006688,-0.00087614,-0.0030 5212,-0.00207792,-0.00063962,-0.01595610,0.00619162,0.01081266,0.10102 177,-0.04671205,-0.11065623,-0.10745745,0.05288198,0.11316670,0.000488 02,-0.00041939,-0.00111473,-0.00023388,-0.00009042,0.00009492,-0.00021 999,0.00007230,-0.00008435,-0.00002737,0.00000045,-0.00009533,0.000105 60,0.00004663,-0.00001462,-0.00004923,-0.00003075,0.00000310,-0.000007 28,-0.00000142,-0.00000939,0.00000010,0.00001045,-0.00001647,-0.004008 99,0.00159862,-0.00234644,-0.00111951,0.00006820,-0.00008216,-0.005117 42,0.00225100,0.00111728,0.00629721,0.00824161,0.02573843,-0.05740028, 0.00180469,-0.00587088,0.00434992,-0.00890577,-0.02598231,0.00088126,- 0.00080812,0.00065890,0.05557799,-0.00009262,0.00000392,0.00000788,0.0 0005916,-0.00021153,0.00007849,-0.00008306,0.00005590,0.00004640,0.000 00702,0.00000683,-0.00007087,-0.00002949,-0.00002944,0.00001521,-0.000 00218,0.00000787,-0.00002473,-0.00000067,0.00000698,0.00000201,0.00001 393,0.00000462,0.00001638,0.00170513,0.00691326,-0.00159356,0.00006599 ,-0.00029507,0.00031646,0.00239856,0.00355644,-0.00147673,-0.00056572, 0.00186407,-0.00948124,0.00273878,-0.06959851,-0.09272945,0.00024786,0 .00389634,0.00096189,-0.00102889,-0.00364364,0.00145860,-0.00317495,0. 06107607,0.00034896,-0.00015016,-0.00038912,-0.00011168,0.00002887,0.0 0002293,-0.00005471,0.00000695,-0.00005826,-0.00001321,-0.00000564,-0. 00000663,0.00003627,0.00002691,-0.00002815,-0.00001889,-0.00000898,0.0 0001176,-0.00000346,-0.00000265,-0.00000441,-0.00000654,0.00000079,-0. 00001671,-0.00254202,-0.00161277,0.00126242,-0.00020670,0.00034384,0.0 0056450,0.00204505,-0.00152241,0.00118222,0.00005030,-0.00477111,-0.00 941139,-0.00382277,-0.09300025,-0.32092359,0.00103839,-0.00425055,-0.0 0841036,0.00029175,0.00149597,0.00039547,0.00727256,0.10205767,0.33854 880,0.00227345,-0.00053531,0.00433509,-0.00197630,-0.00070291,-0.00421 726,0.00491665,0.00055309,0.00056282,0.00004628,-0.00029317,0.00218118 ,-0.00157446,0.00062497,0.00056455,-0.00007697,0.00000953,-0.00013205, 0.00010126,-0.00009766,0.00004943,0.00002047,0.00002956,-0.00011392,-0 .00695909,0.00084435,-0.00229671,0.01098905,0.00131727,0.00402431,-0.0 0431238,-0.00944807,-0.02883466,-0.11992542,0.00553044,-0.00914059,-0. 04349026,0.00300640,-0.01476045,0.00142508,0.00416295,0.01003998,-0.00 013298,-0.00008387,-0.00079843,0.00116752,-0.00113772,-0.00036107,0.71 894900,0.00009757,-0.00094599,0.00024426,0.00012436,-0.00002544,-0.000 03061,-0.00000234,-0.00005030,-0.00010774,0.00008490,-0.00007830,0.000 12692,-0.00009337,0.00001078,-0.00000153,-0.00004608,0.00006692,0.0000 0557,-0.00000483,0.00001592,0.00000634,0.00001495,0.00015522,0.0000502 0,0.00037583,-0.00214604,-0.00098223,0.00082282,0.00609005,-0.00528521 ,-0.01102485,-0.00086579,-0.00019128,0.00568278,-0.08028694,-0.0097125 8,0.00461543,-0.00068216,0.00975184,0.00444547,0.00632127,-0.00303020, 0.00077429,0.00091549,0.00004871,0.00008901,-0.00447296,0.00038954,-0. 12776168,0.31832693,0.00153192,-0.00001084,0.00203953,-0.00144325,-0.0 0034779,-0.00257141,0.00302809,0.00032950,0.00034131,-0.00003472,-0.00 017239,0.00125760,-0.00078773,0.00036841,0.00049675,-0.00005379,-0.000 00496,-0.00005520,0.00007211,-0.00004791,0.00004728,-0.00001971,-0.000 00560,-0.00006252,-0.00146473,-0.00070617,-0.00567593,0.00509709,-0.00 530632,-0.00563696,-0.03471434,0.00108648,-0.02078809,-0.00899656,-0.0 0967350,-0.11075158,-0.00889114,0.00868191,0.01807724,0.00885580,-0.00 344109,0.00377612,0.00153222,-0.00040235,0.00093876,0.00367587,-0.0003 8681,-0.00374609,-0.10162468,0.21260342,0.82180198,0.00014269,0.000023 65,-0.00047510,0.00026410,0.00008519,0.00058944,-0.00095726,-0.0000540 3,-0.00032405,-0.00001835,0.00003014,-0.00024790,0.00014111,-0.0000699 6,-0.00014856,0.00005570,0.00001600,0.00001936,-0.00002756,0.00001063, -0.00002276,0.00000197,-0.00001636,0.00005449,0.00089450,-0.00057099,- 0.00098825,-0.00108553,-0.00081750,-0.00234662,-0.00533269,0.00234682, 0.00168309,0.00583220,-0.00998762,-0.03787241,-0.00666237,0.00094374,- 0.00221949,0.00174389,-0.00080740,-0.00099753,-0.00009064,0.00004281,0 .00008414,-0.00223906,-0.00083944,-0.00390830,-0.12998367,0.00585139,- 0.01466393,0.12991915,-0.00046952,0.00013317,-0.00042719,0.00021955,0. 00008745,0.00046251,-0.00044075,-0.00002159,0.00004991,-0.00004033,0.0 0004562,-0.00025836,0.00017822,-0.00005915,-0.00006521,-0.00000166,-0. 00002540,0.00001554,-0.00000791,0.00000074,-0.00000518,-0.00000117,-0. 00005563,0.00000155,0.00081581,0.00025897,0.00059055,-0.00094232,-0.00 082553,0.00039631,0.00016733,0.00342835,-0.00001796,-0.00579350,0.0139 8995,-0.01532625,0.00447726,0.00030932,-0.00103583,-0.00122786,-0.0004 4500,-0.00025096,-0.00009901,0.00000414,-0.00002869,-0.00058933,0.0003 5061,0.00111471,0.00892644,-0.11996787,-0.13446838,-0.02432871,0.09388 648,-0.00120839,0.00024902,-0.00148216,0.00095420,0.00026662,0.0017151 2,-0.00195867,-0.00020237,-0.00007454,-0.00007782,0.00010069,-0.000899 05,0.00058269,-0.00022481,-0.00030467,0.00000187,-0.00000714,0.0000517 7,-0.00004677,0.00002842,-0.00002746,0.00001554,-0.00002997,0.00008528 ,0.00282142,-0.00036588,0.00144504,-0.00314351,0.00034172,-0.00119729, -0.00474449,0.00130283,0.00445789,-0.02512315,-0.01781869,-0.05213563, 0.00873597,-0.00313459,-0.00292765,-0.00221179,0.00021986,-0.00193140, -0.00034336,0.00007085,-0.00006685,-0.00305777,0.00090598,0.00096471,- 0.00525468,-0.13627491,-0.49916106,-0.01435557,0.19009136,0.60693837,- 0.00085470,0.00009216,-0.00187464,0.00086467,0.00023788,0.00186329,-0. 00216094,-0.00018857,-0.00045452,0.00003309,0.00010537,-0.00082693,0.0 0056603,-0.00028431,-0.00026256,0.00010521,0.00002901,0.00003860,-0.00 004840,0.00004207,-0.00003019,-0.00001315,-0.00001276,0.00003884,0.001 83906,0.00035732,0.00268335,-0.00249964,0.00014935,-0.00010514,-0.0010 7858,0.00240474,0.00581909,-0.06593958,0.01992720,0.01183326,0.0012501 8,-0.00221780,-0.00809348,-0.00340654,-0.00000019,-0.00199175,-0.00081 489,-0.00006126,-0.00040759,0.00108945,-0.00012202,0.00016079,-0.43117 238,0.11677941,0.14928976,0.00794516,0.01899467,0.04827990,0.49705024, 0.00026901,0.00006082,0.00062568,-0.00019342,-0.00006653,-0.00045320,0 .00043733,0.00006720,0.00006084,-0.00003428,-0.00000922,0.00019863,-0. 00017118,0.00009280,0.00000937,0.00000053,-0.00002938,-0.00001125,0.00 000752,-0.00001638,-0.00000143,-0.00000014,-0.00003616,-0.00000388,-0. 00080643,0.00030711,-0.00048541,0.00075274,-0.00038939,0.00098479,-0.0 0115692,0.00025952,-0.00442235,0.01575217,0.01426851,-0.00179690,-0.00 005088,0.00337759,-0.00022966,0.00002303,-0.00083967,0.00101720,-0.000 04120,-0.00042647,0.00018998,-0.00058440,0.00063027,-0.00005215,0.1136 5282,-0.11883900,-0.06881894,0.02848821,0.00869292,-0.03588301,-0.1556 6226,0.09252449,0.00042126,0.00004692,0.00086474,-0.00000877,-0.000064 50,-0.00029159,0.00003433,0.00003406,-0.00013745,-0.00002078,-0.000017 09,0.00019379,-0.00022531,0.00006896,-0.00013679,0.00001920,0.00000310 ,-0.00000592,-0.00001055,-0.00001455,-0.00001940,0.00001586,-0.0000176 8,0.00003444,-0.00166309,0.00034462,0.00023215,0.00120360,0.00087303,0 .00225036,-0.00509947,-0.00241540,-0.00849298,-0.00105948,0.00065994,0 .01929773,-0.00168245,-0.00148268,-0.00201785,-0.00115307,0.00087079,0 .00112263,-0.00025083,0.00015937,-0.00021426,-0.00144177,0.00029632,0. 00047205,0.13990404,-0.06700543,-0.19891646,0.07741802,-0.04147787,-0. 05649951,-0.20277207,0.10797608,0.24100233,-0.00050439,0.00029699,0.00 085472,0.00002083,-0.00004620,0.00010657,-0.00008480,0.00000366,-0.000 10239,-0.00005916,-0.00001544,0.00005818,-0.00009597,-0.00000015,-0.00 023633,-0.00001025,0.00000239,0.00001267,-0.00000919,0.00000013,-0.000 03068,-0.00001488,0.00002118,-0.00003581,-0.00186820,0.00067106,-0.003 65010,-0.01592161,0.00786924,0.01140540,-0.27043284,0.08163976,0.10505 442,0.00432732,0.00048366,0.00105965,0.00115236,0.00029027,-0.00117491 ,0.00007467,-0.00035752,-0.00085031,-0.00007907,-0.00014372,0.00009836 ,0.00039273,0.00003648,-0.00021879,-0.00134604,-0.00034487,0.00094590, 0.00007471,0.00030326,0.00067906,-0.00255315,-0.00076641,-0.00375373,0 .28604837,-0.00002351,0.00009455,0.00023550,-0.00001160,-0.00002084,-0 .00000923,0.00007308,0.00001504,-0.00004306,-0.00000679,0.00000994,0.0 0010159,-0.00003545,-0.00022793,-0.00002489,-0.00001924,0.00000287,0.0 0000143,-0.00000235,0.00003224,-0.00000460,0.00002247,-0.00001687,-0.0 0001198,0.00043193,0.00699681,-0.00232987,-0.00106665,0.00393111,0.000 35393,0.08104928,-0.06950949,-0.04489917,0.00881964,0.00174122,-0.0038 2810,0.00023391,0.00344414,-0.00287057,-0.00039987,-0.00034281,-0.0000 3118,-0.00013791,-0.00079044,0.00028727,0.00060055,0.00068634,-0.00034 529,0.00099896,-0.00438856,0.00086159,-0.00022712,0.00062732,0.0002556 5,-0.00049001,0.00035845,0.00116007,-0.08901817,0.06099758,-0.00053606 ,0.00024458,0.00052298,0.00005074,-0.00003600,0.00011494,-0.00010520,- 0.00000861,-0.00007049,-0.00004081,-0.00001838,0.00000903,-0.00012011, 0.00009087,-0.00018465,0.00000648,-0.00000144,0.00000840,-0.00000823,- 0.00001434,-0.00002523,-0.00002440,0.00003631,-0.00002341,-0.00342269, -0.00226940,-0.00087985,-0.01561340,0.00598414,0.01175691,0.10302776,- 0.04408176,-0.10787212,0.02669003,-0.00942376,-0.00740155,-0.00210910, -0.00274515,-0.00505583,-0.00068335,0.00008657,-0.00060834,0.00010817, 0.00027896,0.00000117,0.00152069,-0.00067096,-0.00027978,0.00496984,0. 00015528,-0.00122687,-0.00092571,0.00048283,0.00147434,-0.00289899,0.0 0101902,0.00125238,-0.11052507,0.04943287,0.10815277,0.00125642,-0.000 53322,0.00098365,-0.00045662,0.00023848,-0.00031450,-0.00019101,-0.000 30603,-0.00019905,0.00026603,0.00001210,-0.00006164,-0.00001288,-0.000 10167,-0.00004305,0.00010022,0.00000721,-0.00001648,0.00000428,0.00004 422,-0.00002275,-0.00052514,0.00076789,-0.00054199,0.00400963,0.008804 95,0.02641760,-0.05880662,0.00397070,-0.00145226,0.00325804,-0.0098233 6,-0.02758783,-0.00400731,0.00166505,-0.00195570,-0.00118765,0.0001089 5,-0.00001388,-0.00456075,0.00252459,0.00097558,0.00019174,0.00054583, 0.00144439,0.00007321,-0.00019616,0.00002408,0.00106119,-0.00048017,-0 .00133416,-0.00061805,-0.00014047,-0.00054468,-0.00020112,0.00008415,0 .00012508,0.00088859,-0.00079115,0.00063941,0.05945780,-0.00051804,-0. 00272202,0.00172074,0.00087176,-0.00019170,-0.00078416,0.00012857,-0.0 0004112,0.00020571,-0.00013110,0.00002834,0.00028581,-0.00037373,0.000 06155,-0.00002566,-0.00005230,-0.00001602,0.00001449,-0.00002567,0.000 00644,0.00002230,0.00038817,0.00026116,0.00064974,-0.00178583,-0.00011 519,-0.00972480,0.00412293,-0.07220220,-0.09856025,0.00065326,0.002759 29,0.00105126,0.00134006,0.00650720,-0.00186109,-0.00013078,-0.0002498 0,0.00026818,0.00284141,0.00465072,-0.00139107,-0.00002641,0.00024125, -0.00055535,-0.00017896,-0.00080837,0.00025671,0.00040361,0.00084677,- 0.00013828,-0.00011944,-0.00041488,0.00010837,-0.00007999,0.00001253,0 .00000196,-0.00092561,-0.00364067,0.00145837,-0.00640191,0.06502670,-0 .00083541,0.00109839,-0.00037519,-0.00031564,0.00032784,-0.00028897,0. 00016613,0.00017284,0.00037240,-0.00020217,-0.00001582,-0.00007265,0.0 0034563,0.00022633,0.00012303,-0.00005906,-0.00001310,0.00001044,-0.00 000093,-0.00006911,0.00003800,-0.00079165,0.00000394,0.00016115,-0.001 67399,-0.00396332,-0.00912414,-0.00063312,-0.09766944,-0.30540141,0.00 111856,-0.00501728,-0.01206480,-0.00340909,-0.00147441,0.00168668,0.00 017611,0.00018476,0.00053396,0.00218180,-0.00206063,0.00111560,-0.0001 4491,-0.00017993,-0.00052465,0.00003447,0.00027105,-0.00015037,0.00090 325,-0.00076037,-0.00018439,-0.00035235,0.00015659,-0.00042524,-0.0002 8901,0.00007660,0.00000962,0.00030319,0.00170804,0.00033520,0.00347818 ,0.10699701,0.32422574\\-0.00000046,0.00000051,-0.00000618,-0.00000466 ,-0.00000283,0.00000450,-0.00000221,-0.00000252,0.00002115,0.00001488, 0.00000132,-0.00000556,-0.00001302,0.00000264,-0.00001043,0.00000545,0 .00000041,-0.00000099,0.00000050,0.00000220,-0.00000271,-0.00000128,0. 00000028,0.00000074,-0.00000008,-0.00000781,0.00000231,0.00000935,-0.0 0000141,0.00000217,-0.00000443,0.00000106,0.00000024,-0.00000855,0.000 00096,0.00000325,-0.00000102,-0.00000157,-0.00000413,0.00000944,0.0000 0755,0.00000205,-0.00000095,0.00000091,-0.00000343,0.00000205,-0.00000 076,0.00000009,0.00001805,-0.00000765,-0.00001824,-0.00000713,0.000004 52,0.00000482,-0.00001157,0.00000204,0.00000651,0.,0.00000025,0.000002 28,-0.00000436,-0.00000010,0.00000156\\\@ The archive entry for this job was punched. MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 38 minutes 9.5 seconds. Elapsed time: 0 days 0 hours 3 minutes 11.5 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 22 12:15:50 2021.