Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/572033/Gau-28453.inp" -scrdir="/scratch/webmo-13362/572033/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28454. 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 10-Feb-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; ---------------------------- C10H10O3N(+1) meta-arenium 2 ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 C 8 B8 3 A7 4 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 9 B12 10 A11 1 D10 0 H 9 B13 10 A12 1 D11 0 H 7 B14 8 A13 3 D12 0 H 6 B15 5 A14 4 D13 0 H 5 B16 6 A15 7 D14 0 N 5 B17 6 A16 7 D15 0 O 18 B18 5 A17 6 D16 0 O 18 B19 5 A18 6 D17 0 H 4 B20 5 A19 6 D18 0 O 2 B21 3 A20 4 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.5122 B2 1.35928 B3 1.55832 B4 1.5459 B5 1.50315 B6 1.34251 B7 1.34477 B8 1.51471 B9 1.52911 B10 1.11691 B11 1.11671 B12 1.116 B13 1.11559 B14 1.10342 B15 1.10446 B16 1.11402 B17 1.52 B18 1.48 B19 1.258 B20 1.09232 B21 1.20915 B22 1.11576 B23 1.11541 A1 122.90601 A2 118.7258 A3 116.98305 A4 109.09312 A5 124.64376 A6 119.74728 A7 121.34075 A8 110.84936 A9 109.52673 A10 110.66311 A11 108.68361 A12 110.04735 A13 118.01387 A14 116.34556 A15 110.07354 A16 109.50246 A17 120. A18 120. A19 119.18704 A20 113.74064 A21 109.59378 A22 107.83347 D1 172.43234 D2 165.25219 D3 21.64511 D4 -11.16292 D5 -23.86708 D6 -168.89142 D7 23.9006 D8 69.7242 D9 -172.03184 D10 176.29556 D11 -66.30645 D12 179.91475 D13 169.87835 D14 109.25982 D15 -130.83435 D16 128.72566 D17 -51.27434 D18 -137.11455 D19 -7.33808 D20 145.68008 D21 -97.16984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5122 estimate D2E/DX2 ! ! R2 R(1,10) 1.5291 estimate D2E/DX2 ! ! R3 R(1,23) 1.1158 estimate D2E/DX2 ! ! R4 R(1,24) 1.1154 estimate D2E/DX2 ! ! R5 R(2,3) 1.3593 estimate D2E/DX2 ! ! R6 R(2,22) 1.2091 estimate D2E/DX2 ! ! R7 R(3,4) 1.5583 estimate D2E/DX2 ! ! R8 R(3,8) 1.3448 estimate D2E/DX2 ! ! R9 R(4,5) 1.5459 estimate D2E/DX2 ! ! R10 R(4,21) 1.0923 estimate D2E/DX2 ! ! R11 R(5,6) 1.5032 estimate D2E/DX2 ! ! R12 R(5,17) 1.114 estimate D2E/DX2 ! ! R13 R(5,18) 1.52 estimate D2E/DX2 ! ! R14 R(6,7) 1.3425 estimate D2E/DX2 ! ! R15 R(6,16) 1.1045 estimate D2E/DX2 ! ! R16 R(7,8) 1.3467 estimate D2E/DX2 ! ! R17 R(7,15) 1.1034 estimate D2E/DX2 ! ! R18 R(8,9) 1.5147 estimate D2E/DX2 ! ! R19 R(9,10) 1.5307 estimate D2E/DX2 ! ! R20 R(9,13) 1.116 estimate D2E/DX2 ! ! R21 R(9,14) 1.1156 estimate D2E/DX2 ! ! R22 R(10,11) 1.1169 estimate D2E/DX2 ! ! R23 R(10,12) 1.1167 estimate D2E/DX2 ! ! R24 R(18,19) 1.48 estimate D2E/DX2 ! ! R25 R(18,20) 1.258 estimate D2E/DX2 ! ! A1 A(2,1,10) 110.8494 estimate D2E/DX2 ! ! A2 A(2,1,23) 109.5938 estimate D2E/DX2 ! ! A3 A(2,1,24) 107.8335 estimate D2E/DX2 ! ! A4 A(10,1,23) 110.1398 estimate D2E/DX2 ! ! A5 A(10,1,24) 110.4949 estimate D2E/DX2 ! ! A6 A(23,1,24) 107.8509 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.906 estimate D2E/DX2 ! ! A8 A(1,2,22) 123.3529 estimate D2E/DX2 ! ! A9 A(3,2,22) 113.7406 estimate D2E/DX2 ! ! A10 A(2,3,4) 118.7258 estimate D2E/DX2 ! ! A11 A(2,3,8) 120.8823 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.7473 estimate D2E/DX2 ! ! A13 A(3,4,5) 116.9831 estimate D2E/DX2 ! ! A14 A(3,4,21) 120.257 estimate D2E/DX2 ! ! A15 A(5,4,21) 119.187 estimate D2E/DX2 ! ! A16 A(4,5,6) 109.0931 estimate D2E/DX2 ! ! A17 A(4,5,17) 109.7052 estimate D2E/DX2 ! ! A18 A(4,5,18) 109.3751 estimate D2E/DX2 ! ! A19 A(6,5,17) 110.0735 estimate D2E/DX2 ! ! A20 A(6,5,18) 109.5025 estimate D2E/DX2 ! ! A21 A(17,5,18) 109.0769 estimate D2E/DX2 ! ! A22 A(5,6,7) 124.6438 estimate D2E/DX2 ! ! A23 A(5,6,16) 116.3456 estimate D2E/DX2 ! ! A24 A(7,6,16) 119.0027 estimate D2E/DX2 ! ! A25 A(6,7,8) 125.432 estimate D2E/DX2 ! ! A26 A(6,7,15) 116.5477 estimate D2E/DX2 ! ! A27 A(8,7,15) 118.0139 estimate D2E/DX2 ! ! A28 A(3,8,7) 119.8371 estimate D2E/DX2 ! ! A29 A(3,8,9) 121.3407 estimate D2E/DX2 ! ! A30 A(7,8,9) 118.8201 estimate D2E/DX2 ! ! A31 A(8,9,10) 111.0672 estimate D2E/DX2 ! ! A32 A(8,9,13) 111.4151 estimate D2E/DX2 ! ! A33 A(8,9,14) 108.1204 estimate D2E/DX2 ! ! A34 A(10,9,13) 108.6836 estimate D2E/DX2 ! ! A35 A(10,9,14) 110.0474 estimate D2E/DX2 ! ! A36 A(13,9,14) 107.4392 estimate D2E/DX2 ! ! A37 A(1,10,9) 108.8856 estimate D2E/DX2 ! ! A38 A(1,10,11) 109.5267 estimate D2E/DX2 ! ! A39 A(1,10,12) 110.6631 estimate D2E/DX2 ! ! A40 A(9,10,11) 109.4634 estimate D2E/DX2 ! ! A41 A(9,10,12) 110.8592 estimate D2E/DX2 ! ! A42 A(11,10,12) 107.4199 estimate D2E/DX2 ! ! A43 A(5,18,19) 120.0 estimate D2E/DX2 ! ! A44 A(5,18,20) 120.0 estimate D2E/DX2 ! ! A45 A(19,18,20) 120.0 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 23.9006 estimate D2E/DX2 ! ! D2 D(10,1,2,22) -156.351 estimate D2E/DX2 ! ! D3 D(23,1,2,3) 145.6801 estimate D2E/DX2 ! ! D4 D(23,1,2,22) -34.5715 estimate D2E/DX2 ! ! D5 D(24,1,2,3) -97.1698 estimate D2E/DX2 ! ! D6 D(24,1,2,22) 82.5786 estimate D2E/DX2 ! ! D7 D(2,1,10,9) -49.9439 estimate D2E/DX2 ! ! D8 D(2,1,10,11) 69.7242 estimate D2E/DX2 ! ! D9 D(2,1,10,12) -172.0318 estimate D2E/DX2 ! ! D10 D(23,1,10,9) -171.4029 estimate D2E/DX2 ! ! D11 D(23,1,10,11) -51.7348 estimate D2E/DX2 ! ! D12 D(23,1,10,12) 66.5091 estimate D2E/DX2 ! ! D13 D(24,1,10,9) 69.5421 estimate D2E/DX2 ! ! D14 D(24,1,10,11) -170.7898 estimate D2E/DX2 ! ! D15 D(24,1,10,12) -52.5459 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 172.4323 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 1.6588 estimate D2E/DX2 ! ! D18 D(22,2,3,4) -7.3381 estimate D2E/DX2 ! ! D19 D(22,2,3,8) -178.1116 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 165.2522 estimate D2E/DX2 ! ! D21 D(2,3,4,21) -36.227 estimate D2E/DX2 ! ! D22 D(8,3,4,5) -23.8671 estimate D2E/DX2 ! ! D23 D(8,3,4,21) 134.6537 estimate D2E/DX2 ! ! D24 D(2,3,8,7) -177.6799 estimate D2E/DX2 ! ! D25 D(2,3,8,9) 1.7888 estimate D2E/DX2 ! ! D26 D(4,3,8,7) 11.6399 estimate D2E/DX2 ! ! D27 D(4,3,8,9) -168.8914 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 21.6451 estimate D2E/DX2 ! ! D29 D(3,4,5,17) -99.0036 estimate D2E/DX2 ! ! D30 D(3,4,5,18) 141.3953 estimate D2E/DX2 ! ! D31 D(21,4,5,6) -137.1145 estimate D2E/DX2 ! ! D32 D(21,4,5,17) 102.2368 estimate D2E/DX2 ! ! D33 D(21,4,5,18) -17.3644 estimate D2E/DX2 ! ! D34 D(4,5,6,7) -11.1629 estimate D2E/DX2 ! ! D35 D(4,5,6,16) 169.8783 estimate D2E/DX2 ! ! D36 D(17,5,6,7) 109.2598 estimate D2E/DX2 ! ! D37 D(17,5,6,16) -69.6989 estimate D2E/DX2 ! ! D38 D(18,5,6,7) -130.8344 estimate D2E/DX2 ! ! D39 D(18,5,6,16) 50.2069 estimate D2E/DX2 ! ! D40 D(4,5,18,19) 9.2275 estimate D2E/DX2 ! ! D41 D(4,5,18,20) -170.7725 estimate D2E/DX2 ! ! D42 D(6,5,18,19) 128.7257 estimate D2E/DX2 ! ! D43 D(6,5,18,20) -51.2743 estimate D2E/DX2 ! ! D44 D(17,5,18,19) -110.7598 estimate D2E/DX2 ! ! D45 D(17,5,18,20) 69.2402 estimate D2E/DX2 ! ! D46 D(5,6,7,8) -0.6499 estimate D2E/DX2 ! ! D47 D(5,6,7,15) -179.7085 estimate D2E/DX2 ! ! D48 D(16,6,7,8) 178.2832 estimate D2E/DX2 ! ! D49 D(16,6,7,15) -0.7754 estimate D2E/DX2 ! ! D50 D(6,7,8,3) 0.8686 estimate D2E/DX2 ! ! D51 D(6,7,8,9) -178.6134 estimate D2E/DX2 ! ! D52 D(15,7,8,3) 179.9147 estimate D2E/DX2 ! ! D53 D(15,7,8,9) 0.4327 estimate D2E/DX2 ! ! D54 D(3,8,9,10) -30.4838 estimate D2E/DX2 ! ! D55 D(3,8,9,13) -151.8043 estimate D2E/DX2 ! ! D56 D(3,8,9,14) 90.3519 estimate D2E/DX2 ! ! D57 D(7,8,9,10) 148.9902 estimate D2E/DX2 ! ! D58 D(7,8,9,13) 27.6696 estimate D2E/DX2 ! ! D59 D(7,8,9,14) -90.1742 estimate D2E/DX2 ! ! D60 D(8,9,10,1) 53.3867 estimate D2E/DX2 ! ! D61 D(8,9,10,11) -66.3208 estimate D2E/DX2 ! ! D62 D(8,9,10,12) 175.3558 estimate D2E/DX2 ! ! D63 D(13,9,10,1) 176.2956 estimate D2E/DX2 ! ! D64 D(13,9,10,11) 56.5881 estimate D2E/DX2 ! ! D65 D(13,9,10,12) -61.7353 estimate D2E/DX2 ! ! D66 D(14,9,10,1) -66.3064 estimate D2E/DX2 ! ! D67 D(14,9,10,11) 173.9861 estimate D2E/DX2 ! ! D68 D(14,9,10,12) 55.6627 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= 144 maximum allowed number of steps= 144. 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 1.512198 3 6 0 1.141201 0.000000 2.250644 4 6 0 1.034076 0.179969 3.794826 5 6 0 2.286426 -0.170989 4.630449 6 6 0 3.500150 -0.112504 3.745624 7 6 0 3.464834 -0.014559 2.407158 8 6 0 2.347427 0.033408 1.657078 9 6 0 2.482179 0.112559 0.150448 10 6 0 1.306445 -0.578953 -0.544228 11 1 0 1.344043 -1.675669 -0.336194 12 1 0 1.365092 -0.446514 -1.651501 13 1 0 3.431413 -0.358870 -0.199083 14 1 0 2.517488 1.189462 -0.138645 15 1 0 4.438546 0.013334 1.888853 16 1 0 4.479592 -0.172523 4.252507 17 1 0 2.176301 -1.192339 5.061438 18 7 0 2.434828 0.832536 5.762402 19 8 0 1.349506 1.799343 6.041254 20 8 0 3.480173 0.841297 6.462216 21 1 0 0.278769 0.844461 4.220422 22 8 0 -1.009991 0.004435 2.176981 23 1 0 -0.868146 -0.592651 -0.374169 24 1 0 -0.132526 1.053508 -0.341594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512198 0.000000 3 C 2.523438 1.359280 0.000000 4 C 3.937309 2.512388 1.558321 0.000000 5 C 5.167015 3.870462 2.646555 1.545904 0.000000 6 C 5.127710 4.153541 2.795043 2.483844 1.503150 7 C 4.218969 3.578581 2.328944 2.805718 2.521139 8 C 2.873575 2.352130 1.344774 2.513233 2.981013 9 C 2.489280 2.833415 2.494336 3.922122 4.493232 10 C 1.529107 2.504171 2.858986 4.413336 5.282432 11 H 2.174246 2.833879 3.088809 4.539250 5.274438 12 H 2.188677 3.474455 3.933985 5.492225 6.355130 13 H 3.455867 3.851216 3.372687 4.689231 4.966959 14 H 2.787793 3.236950 3.002946 4.323399 4.964723 15 H 4.823757 4.454519 3.317160 3.905243 3.490265 16 H 6.179023 5.254122 3.896418 3.493609 2.225493 17 H 5.637030 4.330712 3.223921 2.189112 1.114017 18 N 6.310846 4.968474 3.833931 2.501860 1.520000 19 O 6.446360 5.056793 4.201161 2.787169 2.598153 20 O 7.387802 6.109179 4.890390 3.679092 2.409382 21 H 4.313095 2.850492 2.310180 1.092324 2.286908 22 O 2.399864 1.209147 2.152458 2.612747 4.112985 23 H 1.115757 2.159465 3.358325 4.647139 5.930879 24 H 1.115405 2.136349 3.074404 4.385659 5.663210 6 7 8 9 10 6 C 0.000000 7 C 1.342510 0.000000 8 C 2.389998 1.346670 0.000000 9 C 3.743289 2.464652 1.514713 0.000000 10 C 4.840738 3.699711 2.510851 1.530723 0.000000 11 H 4.873758 3.844869 2.810846 2.174841 1.116906 12 H 5.813691 4.590013 3.484537 2.192594 1.116707 13 H 3.952991 2.629098 2.185004 1.116004 2.164036 14 H 4.212871 2.971235 2.142428 1.115590 2.181379 15 H 2.084232 1.103419 2.104021 2.619021 4.010080 16 H 1.104463 2.111871 3.365233 4.571414 5.765650 17 H 2.156382 3.176899 3.622348 5.090593 5.705820 18 N 2.468887 3.610560 4.183292 5.658147 6.560421 19 O 3.681080 4.579467 4.830671 6.231355 7.001909 20 O 2.879237 4.144421 5.002515 6.431599 7.472112 21 H 3.393893 3.765217 3.392328 4.685658 5.077806 22 O 4.776577 4.480782 3.397557 4.039031 3.620938 23 H 6.023723 5.181185 3.854584 3.463700 2.181273 24 H 5.591178 4.651602 3.344467 2.822086 2.185549 11 12 13 14 15 11 H 0.000000 12 H 1.800361 0.000000 13 H 2.471816 2.527229 0.000000 14 H 3.102414 2.508619 1.798956 0.000000 15 H 4.168874 4.710805 2.347835 3.030591 0.000000 16 H 5.757368 6.680756 4.577123 4.998707 2.371306 17 H 5.482762 6.802783 5.472025 5.729768 4.078811 18 N 6.683844 7.599096 6.160514 5.912409 4.437382 19 O 7.262753 8.013901 6.923441 6.318805 5.474892 20 O 7.557549 8.483185 6.768728 6.679771 4.745488 21 H 5.314942 6.109517 5.560504 4.912469 4.840530 22 O 3.831484 4.527874 5.050123 4.382866 5.456157 23 H 2.463361 2.576875 4.309468 3.833264 5.800815 24 H 3.103014 2.491742 3.836246 2.661249 5.191488 16 17 18 19 20 16 H 0.000000 17 H 2.645665 0.000000 18 N 2.733310 2.158310 0.000000 19 O 4.109174 3.254811 1.480000 0.000000 20 O 2.628589 2.792479 1.258000 2.373774 0.000000 21 H 4.322291 2.908005 2.650742 2.318126 3.908278 22 O 5.871511 4.461481 5.040612 4.870476 6.262999 23 H 7.083850 6.258921 7.113247 7.197032 8.228015 24 H 6.624240 6.290252 6.625625 6.594956 7.706391 21 22 23 24 21 H 0.000000 22 O 2.557772 0.000000 23 H 4.948835 2.623927 0.000000 24 H 4.585287 2.865959 1.803341 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 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 3.224813 0.789870 0.212130 2 6 0 1.805853 1.211111 -0.097468 3 6 0 0.768669 0.333789 -0.144361 4 6 0 -0.678373 0.892151 -0.294910 5 6 0 -1.781017 -0.115356 -0.693564 6 6 0 -1.326768 -1.505057 -0.344496 7 6 0 -0.076710 -1.829939 0.021758 8 6 0 0.956113 -0.971362 0.119954 9 6 0 2.315834 -1.507258 0.517862 10 6 0 3.439118 -0.686980 -0.121269 11 1 0 3.417737 -0.826493 -1.229221 12 1 0 4.438067 -1.031544 0.239854 13 1 0 2.437052 -2.575012 0.216744 14 1 0 2.394626 -1.462438 1.629763 15 1 0 0.111187 -2.894278 0.244041 16 1 0 -2.087734 -2.302224 -0.417253 17 1 0 -1.979765 -0.041453 -1.787215 18 7 0 -3.057379 0.207162 0.066226 19 8 0 -3.154864 1.457453 0.852145 20 8 0 -4.030876 -0.588660 0.027020 21 1 0 -0.962066 1.825532 0.196505 22 8 0 1.485995 2.355452 -0.321550 23 1 0 3.937869 1.422106 -0.368167 24 1 0 3.407450 0.975894 1.296643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4747442 0.4383466 0.3548090 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 860.7976261942 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.91D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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 2 forward-backward iterations EnCoef did 2 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 3 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 9 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -666.976524914 A.U. after 24 cycles NFock= 24 Conv=0.59D-08 -V/T= 2.0097 ********************************************************************** 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.38819 -19.34795 -19.30547 -14.73365 -10.48643 Alpha occ. eigenvalues -- -10.48276 -10.43371 -10.43330 -10.43260 -10.41499 Alpha occ. eigenvalues -- -10.39826 -10.37826 -10.35364 -10.35000 -1.33151 Alpha occ. eigenvalues -- -1.22041 -1.12341 -1.09406 -1.03628 -0.98177 Alpha occ. eigenvalues -- -0.95678 -0.90871 -0.87937 -0.83775 -0.80629 Alpha occ. eigenvalues -- -0.78254 -0.74280 -0.71137 -0.69897 -0.69297 Alpha occ. eigenvalues -- -0.67587 -0.65025 -0.64420 -0.63825 -0.61652 Alpha occ. eigenvalues -- -0.60931 -0.59811 -0.58920 -0.58491 -0.58161 Alpha occ. eigenvalues -- -0.56180 -0.52231 -0.51848 -0.50021 -0.49720 Alpha occ. eigenvalues -- -0.47606 -0.45625 -0.44895 -0.43844 -0.41443 Alpha virt. eigenvalues -- -0.34003 -0.28045 -0.26679 -0.15927 -0.13399 Alpha virt. eigenvalues -- -0.09795 -0.07162 -0.06195 -0.05494 -0.04536 Alpha virt. eigenvalues -- -0.02491 -0.01477 -0.01023 -0.00279 0.00907 Alpha virt. eigenvalues -- 0.02370 0.02768 0.03961 0.05201 0.05404 Alpha virt. eigenvalues -- 0.06136 0.07444 0.09934 0.12475 0.13247 Alpha virt. eigenvalues -- 0.16882 0.20532 0.23485 0.26484 0.29013 Alpha virt. eigenvalues -- 0.31364 0.31622 0.32837 0.34681 0.35420 Alpha virt. eigenvalues -- 0.36188 0.38204 0.39914 0.40654 0.41306 Alpha virt. eigenvalues -- 0.42478 0.43438 0.44619 0.45670 0.47841 Alpha virt. eigenvalues -- 0.49764 0.50014 0.50459 0.52957 0.55257 Alpha virt. eigenvalues -- 0.55463 0.57482 0.58291 0.60580 0.61408 Alpha virt. eigenvalues -- 0.62451 0.63200 0.63793 0.65165 0.66740 Alpha virt. eigenvalues -- 0.67558 0.68064 0.68908 0.69908 0.71014 Alpha virt. eigenvalues -- 0.73251 0.75020 0.75174 0.77173 0.77691 Alpha virt. eigenvalues -- 0.78747 0.80018 0.81371 0.83230 0.84699 Alpha virt. eigenvalues -- 0.86444 0.86634 0.89003 0.90732 0.91113 Alpha virt. eigenvalues -- 0.94535 0.96579 0.98250 1.00843 1.02177 Alpha virt. eigenvalues -- 1.06301 1.08194 1.09449 1.15823 1.16671 Alpha virt. eigenvalues -- 1.19448 1.22076 1.25953 1.26728 1.28753 Alpha virt. eigenvalues -- 1.30453 1.32277 1.33179 1.35576 1.44000 Alpha virt. eigenvalues -- 1.46986 1.49561 1.50434 1.52456 1.52956 Alpha virt. eigenvalues -- 1.54022 1.56732 1.58311 1.59777 1.60149 Alpha virt. eigenvalues -- 1.61805 1.63541 1.65931 1.66418 1.68713 Alpha virt. eigenvalues -- 1.68947 1.70524 1.71861 1.73683 1.74377 Alpha virt. eigenvalues -- 1.75562 1.76948 1.77874 1.80122 1.80577 Alpha virt. eigenvalues -- 1.84907 1.85168 1.87202 1.91309 1.92251 Alpha virt. eigenvalues -- 1.95537 1.97291 2.00225 2.01182 2.02134 Alpha virt. eigenvalues -- 2.06093 2.09182 2.12509 2.12580 2.14600 Alpha virt. eigenvalues -- 2.18056 2.19648 2.23994 2.26934 2.30526 Alpha virt. eigenvalues -- 2.32162 2.33995 2.36437 2.37319 2.39427 Alpha virt. eigenvalues -- 2.41396 2.43275 2.45376 2.50654 2.51867 Alpha virt. eigenvalues -- 2.52607 2.55221 2.60582 2.62648 2.71908 Alpha virt. eigenvalues -- 2.75204 2.80287 2.82982 2.86001 3.09466 Alpha virt. eigenvalues -- 3.15737 3.34841 3.54958 3.65406 3.79169 Alpha virt. eigenvalues -- 3.89172 3.92600 3.98879 4.01843 4.14674 Alpha virt. eigenvalues -- 4.18724 4.25237 4.33473 4.41959 4.54815 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.325532 0.371780 -0.153746 0.007150 0.000022 -0.000041 2 C 0.371780 4.546022 0.250699 -0.034189 0.005863 -0.000560 3 C -0.153746 0.250699 5.382565 0.353341 -0.020562 -0.039232 4 C 0.007150 -0.034189 0.353341 5.224742 0.257842 -0.046332 5 C 0.000022 0.005863 -0.020562 0.257842 5.368530 0.301223 6 C -0.000041 -0.000560 -0.039232 -0.046332 0.301223 5.058225 7 C 0.001191 0.012212 -0.009114 -0.034514 -0.028955 0.525107 8 C -0.014196 -0.018500 0.397034 -0.047681 -0.027657 0.001179 9 C -0.046536 -0.027675 -0.069755 0.005288 -0.000240 0.009503 10 C 0.299615 -0.026938 0.007073 -0.000296 -0.000025 -0.000294 11 H -0.038831 -0.003527 0.001821 -0.000105 0.000001 -0.000007 12 H -0.023789 0.002895 0.000076 0.000007 0.000000 0.000002 13 H 0.004266 0.000365 0.003176 -0.000041 -0.000009 0.000527 14 H -0.002976 -0.000141 -0.000937 -0.000377 0.000020 -0.000444 15 H 0.000021 -0.000089 0.006182 -0.000152 0.004943 -0.042684 16 H 0.000000 0.000005 0.000385 0.003426 -0.041473 0.353339 17 H -0.000001 -0.000287 -0.002042 -0.011612 0.334244 -0.018274 18 N 0.000000 -0.000073 0.001075 -0.023977 0.139261 -0.035829 19 O -0.000000 -0.000063 0.000430 0.006085 -0.061335 0.001726 20 O -0.000000 0.000000 0.000000 0.003754 -0.069677 0.005304 21 H 0.000022 -0.006010 -0.010935 0.332154 -0.036134 0.002864 22 O -0.074458 0.547361 -0.105247 0.011558 0.001247 -0.000018 23 H 0.362964 -0.021530 0.004976 -0.000096 0.000001 -0.000000 24 H 0.358246 -0.025790 0.003462 -0.000245 -0.000002 0.000002 7 8 9 10 11 12 1 C 0.001191 -0.014196 -0.046536 0.299615 -0.038831 -0.023789 2 C 0.012212 -0.018500 -0.027675 -0.026938 -0.003527 0.002895 3 C -0.009114 0.397034 -0.069755 0.007073 0.001821 0.000076 4 C -0.034514 -0.047681 0.005288 -0.000296 -0.000105 0.000007 5 C -0.028955 -0.027657 -0.000240 -0.000025 0.000001 0.000000 6 C 0.525107 0.001179 0.009503 -0.000294 -0.000007 0.000002 7 C 4.987775 0.420029 -0.062524 0.002684 -0.000237 -0.000080 8 C 0.420029 4.811697 0.361268 -0.031959 -0.003922 0.004043 9 C -0.062524 0.361268 5.231287 0.325948 -0.042565 -0.026418 10 C 0.002684 -0.031959 0.325948 5.093550 0.384288 0.374301 11 H -0.000237 -0.003922 -0.042565 0.384288 0.545095 -0.025947 12 H -0.000080 0.004043 -0.026418 0.374301 -0.025947 0.501340 13 H -0.003804 -0.035440 0.373200 -0.033118 -0.002993 -0.001235 14 H -0.001553 -0.023523 0.351607 -0.027644 0.004415 -0.004512 15 H 0.367010 -0.039083 -0.008642 0.000252 0.000002 -0.000005 16 H -0.014119 0.003339 -0.000139 0.000001 0.000000 -0.000000 17 H -0.001403 0.001278 0.000012 0.000001 -0.000001 -0.000000 18 N 0.000596 0.000344 0.000005 -0.000000 0.000000 0.000000 19 O -0.000082 0.000148 0.000000 0.000000 -0.000000 0.000000 20 O 0.000947 -0.000016 -0.000000 0.000000 -0.000000 -0.000000 21 H 0.000089 0.003157 -0.000063 0.000005 -0.000000 0.000000 22 O -0.000269 0.009270 0.000379 0.002662 -0.000010 -0.000040 23 H 0.000001 -0.000133 0.004362 -0.030551 -0.003444 -0.001330 24 H -0.000054 -0.000502 -0.002253 -0.035207 0.004422 -0.004766 13 14 15 16 17 18 1 C 0.004266 -0.002976 0.000021 0.000000 -0.000001 0.000000 2 C 0.000365 -0.000141 -0.000089 0.000005 -0.000287 -0.000073 3 C 0.003176 -0.000937 0.006182 0.000385 -0.002042 0.001075 4 C -0.000041 -0.000377 -0.000152 0.003426 -0.011612 -0.023977 5 C -0.000009 0.000020 0.004943 -0.041473 0.334244 0.139261 6 C 0.000527 -0.000444 -0.042684 0.353339 -0.018274 -0.035829 7 C -0.003804 -0.001553 0.367010 -0.014119 -0.001403 0.000596 8 C -0.035440 -0.023523 -0.039083 0.003339 0.001278 0.000344 9 C 0.373200 0.351607 -0.008642 -0.000139 0.000012 0.000005 10 C -0.033118 -0.027644 0.000252 0.000001 0.000001 -0.000000 11 H -0.002993 0.004415 0.000002 0.000000 -0.000001 0.000000 12 H -0.001235 -0.004512 -0.000005 -0.000000 -0.000000 0.000000 13 H 0.497975 -0.020235 0.004302 -0.000000 0.000001 -0.000000 14 H -0.020235 0.494215 0.000738 0.000000 -0.000001 0.000000 15 H 0.004302 0.000738 0.496265 -0.005411 -0.000102 -0.000051 16 H -0.000000 0.000000 -0.005411 0.443189 -0.000836 -0.003640 17 H 0.000001 -0.000001 -0.000102 -0.000836 0.400336 -0.018677 18 N -0.000000 0.000000 -0.000051 -0.003640 -0.018677 6.162269 19 O -0.000000 -0.000000 -0.000000 0.000076 0.000151 0.227065 20 O 0.000000 -0.000000 0.000002 0.007801 -0.000646 0.242003 21 H 0.000000 0.000003 0.000007 -0.000092 0.000991 -0.000972 22 O 0.000003 -0.000013 0.000001 -0.000000 -0.000022 0.000002 23 H -0.000127 -0.000023 -0.000000 0.000000 0.000000 -0.000000 24 H -0.000036 0.004294 -0.000001 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000000 0.000022 -0.074458 0.362964 0.358246 2 C -0.000063 0.000000 -0.006010 0.547361 -0.021530 -0.025790 3 C 0.000430 0.000000 -0.010935 -0.105247 0.004976 0.003462 4 C 0.006085 0.003754 0.332154 0.011558 -0.000096 -0.000245 5 C -0.061335 -0.069677 -0.036134 0.001247 0.000001 -0.000002 6 C 0.001726 0.005304 0.002864 -0.000018 -0.000000 0.000002 7 C -0.000082 0.000947 0.000089 -0.000269 0.000001 -0.000054 8 C 0.000148 -0.000016 0.003157 0.009270 -0.000133 -0.000502 9 C 0.000000 -0.000000 -0.000063 0.000379 0.004362 -0.002253 10 C 0.000000 0.000000 0.000005 0.002662 -0.030551 -0.035207 11 H -0.000000 -0.000000 -0.000000 -0.000010 -0.003444 0.004422 12 H 0.000000 -0.000000 0.000000 -0.000040 -0.001330 -0.004766 13 H -0.000000 0.000000 0.000000 0.000003 -0.000127 -0.000036 14 H -0.000000 -0.000000 0.000003 -0.000013 -0.000023 0.004294 15 H -0.000000 0.000002 0.000007 0.000001 -0.000000 -0.000001 16 H 0.000076 0.007801 -0.000092 -0.000000 0.000000 0.000000 17 H 0.000151 -0.000646 0.000991 -0.000022 0.000000 0.000000 18 N 0.227065 0.242003 -0.000972 0.000002 -0.000000 -0.000000 19 O 8.136515 -0.057213 0.024609 0.000003 -0.000000 0.000000 20 O -0.057213 8.084888 0.000252 0.000000 0.000000 -0.000000 21 H 0.024609 0.000252 0.377986 0.005034 -0.000003 -0.000005 22 O 0.000003 0.000000 0.005034 8.005730 -0.000110 -0.000481 23 H -0.000000 0.000000 -0.000003 -0.000110 0.477169 -0.016247 24 H 0.000000 -0.000000 -0.000005 -0.000481 -0.016247 0.505253 Mulliken charges: 1 1 C -0.376236 2 C 0.428169 3 C -0.000723 4 C -0.005730 5 C -0.127127 6 C -0.075284 7 C -0.160934 8 C 0.229829 9 C -0.376049 10 C -0.304347 11 H 0.181545 12 H 0.205459 13 H 0.213222 14 H 0.227088 15 H 0.216494 16 H 0.254149 17 H 0.316890 18 N 0.310600 19 O -0.278115 20 O -0.217399 21 H 0.307042 22 O -0.402579 23 H 0.224123 24 H 0.209912 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057799 2 C 0.428169 3 C -0.000723 4 C 0.301311 5 C 0.189762 6 C 0.178865 7 C 0.055560 8 C 0.229829 9 C 0.064262 10 C 0.082658 18 N 0.310600 19 O -0.278115 20 O -0.217399 22 O -0.402579 Electronic spatial extent (au): = 2971.7706 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6057 Y= -5.2537 Z= -1.6269 Tot= 6.5764 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.6106 YY= -71.4726 ZZ= -72.3527 XY= -1.1834 XZ= 9.7289 YZ= -0.7106 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8681 YY= -3.9940 ZZ= -4.8741 XY= -1.1834 XZ= 9.7289 YZ= -0.7106 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 76.1358 YYY= -32.4104 ZZZ= -2.0071 XYY= -8.4946 XXY= -15.3312 XXZ= -12.2726 XZZ= -6.7121 YZZ= 3.3498 YYZ= 4.6393 XYZ= 2.1154 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2559.2076 YYYY= -775.4323 ZZZZ= -147.0008 XXXY= 24.8094 XXXZ= 59.6888 YYYX= -21.0524 YYYZ= 6.4267 ZZZX= 11.8555 ZZZY= -0.5501 XXYY= -563.5112 XXZZ= -448.2374 YYZZ= -162.2319 XXYZ= -15.2845 YYXZ= 9.6929 ZZXY= 2.7512 N-N= 8.607976261942D+02 E-N=-3.258231871728D+03 KE= 6.605842428827D+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 -0.009427200 -0.001279135 -0.013795343 2 6 -0.072140508 0.003628652 -0.038854000 3 6 0.031888539 0.009584992 0.127634381 4 6 0.031757789 -0.002968547 -0.065804997 5 6 -0.030910061 0.025979396 -0.032708404 6 6 0.025966897 -0.005601138 0.026686635 7 6 0.086794212 -0.002482887 0.025287277 8 6 0.000684027 -0.005222263 -0.057188125 9 6 0.005055410 -0.003200313 -0.008037494 10 6 -0.001960985 -0.006006260 -0.008100879 11 1 0.000574816 0.011747603 -0.003772737 12 1 0.000455733 -0.001792771 0.014502331 13 1 -0.006602669 0.009535722 0.009600601 14 1 0.001472449 -0.007739030 0.002138529 15 1 -0.008090800 0.000061741 0.005974345 16 1 -0.011745570 -0.002443570 -0.002937327 17 1 0.001334235 0.006428484 0.001194476 18 7 -0.031919082 0.094606610 0.085570054 19 8 0.093076710 -0.096590054 -0.038908657 20 8 -0.060398448 -0.011199145 -0.050636232 21 1 -0.004989176 -0.013585459 0.001787896 22 8 -0.047821944 -0.002894330 0.009353969 23 1 0.007170368 0.010724498 0.008286684 24 1 -0.000224743 -0.009292798 0.002727018 ------------------------------------------------------------------- Cartesian Forces: Max 0.127634381 RMS 0.035857328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138683728 RMS 0.021933269 Search for a local minimum. Step number 1 out of a maximum of 144 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 0.00327 0.00653 0.00800 Eigenvalues --- 0.00826 0.01257 0.01368 0.01574 0.01745 Eigenvalues --- 0.02115 0.02570 0.02822 0.03436 0.03523 Eigenvalues --- 0.04539 0.05110 0.05176 0.05737 0.05952 Eigenvalues --- 0.06139 0.06654 0.07670 0.07817 0.09100 Eigenvalues --- 0.09161 0.10387 0.11988 0.13933 0.15611 Eigenvalues --- 0.15999 0.16000 0.19157 0.19687 0.20621 Eigenvalues --- 0.22314 0.24083 0.24638 0.25000 0.25000 Eigenvalues --- 0.25000 0.26579 0.27463 0.28263 0.28735 Eigenvalues --- 0.29845 0.30367 0.31017 0.31354 0.31880 Eigenvalues --- 0.31900 0.31973 0.31998 0.32015 0.32034 Eigenvalues --- 0.32178 0.33193 0.33307 0.34545 0.34570 Eigenvalues --- 0.49812 0.51918 0.52996 0.55894 0.80350 Eigenvalues --- 1.00358 RFO step: Lambda=-1.28237094D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.04690747 RMS(Int)= 0.00080885 Iteration 2 RMS(Cart)= 0.00120987 RMS(Int)= 0.00015157 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00015156 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85764 0.00120 0.00000 0.00216 0.00231 2.85995 R2 2.88959 0.01423 0.00000 0.01386 0.01399 2.90358 R3 2.10848 -0.01405 0.00000 -0.01872 -0.01872 2.08975 R4 2.10781 -0.00959 0.00000 -0.01276 -0.01276 2.09505 R5 2.56867 0.10474 0.00000 0.09901 0.09898 2.66764 R6 2.28496 0.04508 0.00000 0.02378 0.02378 2.30874 R7 2.94480 -0.08342 0.00000 -0.12714 -0.12736 2.81744 R8 2.54125 0.05640 0.00000 0.05673 0.05621 2.59747 R9 2.92134 -0.02048 0.00000 -0.03769 -0.03753 2.88381 R10 2.06419 -0.00412 0.00000 -0.00519 -0.00519 2.05900 R11 2.84054 0.00511 0.00000 0.00158 0.00192 2.84246 R12 2.10519 -0.00556 0.00000 -0.00738 -0.00738 2.09781 R13 2.87238 -0.01159 0.00000 -0.01602 -0.01602 2.85636 R14 2.53698 0.00658 0.00000 0.00702 0.00719 2.54417 R15 2.08713 -0.01163 0.00000 -0.01509 -0.01509 2.07204 R16 2.54484 0.08248 0.00000 0.07680 0.07665 2.62149 R17 2.08516 -0.00994 0.00000 -0.01287 -0.01287 2.07229 R18 2.86239 -0.00627 0.00000 -0.00849 -0.00864 2.85375 R19 2.89265 0.01218 0.00000 0.01153 0.01160 2.90425 R20 2.10894 -0.01265 0.00000 -0.01686 -0.01686 2.09208 R21 2.10816 -0.00798 0.00000 -0.01062 -0.01062 2.09754 R22 2.11065 -0.01222 0.00000 -0.01632 -0.01632 2.09433 R23 2.11027 -0.01457 0.00000 -0.01945 -0.01945 2.09082 R24 2.79679 -0.13868 0.00000 -0.17471 -0.17471 2.62209 R25 2.37728 -0.07844 0.00000 -0.05026 -0.05026 2.32701 A1 1.93469 0.00974 0.00000 0.00823 0.00841 1.94310 A2 1.91277 -0.00785 0.00000 -0.01219 -0.01238 1.90039 A3 1.88205 -0.00170 0.00000 -0.00171 -0.00171 1.88034 A4 1.92230 0.00356 0.00000 0.01032 0.01037 1.93267 A5 1.92850 -0.00390 0.00000 -0.00121 -0.00132 1.92718 A6 1.88235 -0.00031 0.00000 -0.00418 -0.00420 1.87816 A7 2.14511 -0.02961 0.00000 -0.03967 -0.03965 2.10547 A8 2.15291 -0.00631 0.00000 -0.01348 -0.01350 2.13942 A9 1.98515 0.03593 0.00000 0.05317 0.05315 2.03830 A10 2.07216 -0.00587 0.00000 -0.01861 -0.01817 2.05399 A11 2.10979 0.00993 0.00000 0.02730 0.02732 2.13711 A12 2.08998 -0.00360 0.00000 -0.00800 -0.00847 2.08152 A13 2.04174 0.01809 0.00000 0.02072 0.02060 2.06234 A14 2.09888 -0.00604 0.00000 -0.00369 -0.00392 2.09496 A15 2.08021 -0.00838 0.00000 -0.00633 -0.00652 2.07369 A16 1.90403 0.02643 0.00000 0.04105 0.04149 1.94552 A17 1.91472 -0.00768 0.00000 -0.01133 -0.01133 1.90338 A18 1.90896 -0.00747 0.00000 -0.00855 -0.00916 1.89980 A19 1.92115 -0.00609 0.00000 -0.01334 -0.01347 1.90767 A20 1.91118 -0.00671 0.00000 0.00079 0.00061 1.91179 A21 1.90375 0.00141 0.00000 -0.00870 -0.00877 1.89498 A22 2.17544 -0.01394 0.00000 -0.03009 -0.02961 2.14584 A23 2.03061 0.00382 0.00000 0.00856 0.00832 2.03893 A24 2.07699 0.01012 0.00000 0.02147 0.02121 2.09820 A25 2.18920 -0.02555 0.00000 -0.03305 -0.03306 2.15614 A26 2.03414 0.01128 0.00000 0.01344 0.01344 2.04758 A27 2.05973 0.01430 0.00000 0.01966 0.01966 2.07939 A28 2.09155 -0.00061 0.00000 0.01162 0.01128 2.10283 A29 2.11780 -0.01440 0.00000 -0.02434 -0.02449 2.09330 A30 2.07380 0.01502 0.00000 0.01275 0.01323 2.08703 A31 1.93849 0.00941 0.00000 0.00820 0.00809 1.94657 A32 1.94456 -0.00981 0.00000 -0.01600 -0.01602 1.92854 A33 1.88706 -0.00080 0.00000 -0.00171 -0.00173 1.88532 A34 1.89689 0.00646 0.00000 0.01717 0.01727 1.91415 A35 1.92069 -0.00514 0.00000 -0.00345 -0.00343 1.91726 A36 1.87517 -0.00061 0.00000 -0.00486 -0.00494 1.87023 A37 1.90041 0.02007 0.00000 0.02624 0.02627 1.92668 A38 1.91160 -0.00323 0.00000 -0.00265 -0.00272 1.90888 A39 1.93144 -0.00721 0.00000 -0.00726 -0.00717 1.92427 A40 1.91050 -0.00481 0.00000 -0.00595 -0.00597 1.90453 A41 1.93486 -0.00801 0.00000 -0.01093 -0.01101 1.92385 A42 1.87483 0.00275 0.00000 -0.00000 -0.00007 1.87476 A43 2.09440 -0.02004 0.00000 -0.03164 -0.03164 2.06276 A44 2.09440 -0.00615 0.00000 -0.00971 -0.00971 2.08469 A45 2.09440 0.02619 0.00000 0.04134 0.04134 2.13574 D1 0.41714 -0.00365 0.00000 -0.00245 -0.00253 0.41461 D2 -2.72884 -0.00203 0.00000 0.00040 0.00033 -2.72851 D3 2.54260 0.00194 0.00000 0.00774 0.00764 2.55024 D4 -0.60339 0.00357 0.00000 0.01058 0.01050 -0.59288 D5 -1.69593 -0.00366 0.00000 -0.00485 -0.00492 -1.70085 D6 1.44127 -0.00204 0.00000 -0.00201 -0.00205 1.43921 D7 -0.87168 -0.00353 0.00000 -0.00500 -0.00513 -0.87681 D8 1.21692 0.00080 0.00000 0.00200 0.00197 1.21888 D9 -3.00252 -0.00218 0.00000 -0.00403 -0.00408 -3.00660 D10 -2.99154 -0.00249 0.00000 -0.00203 -0.00216 -2.99371 D11 -0.90294 0.00184 0.00000 0.00497 0.00493 -0.89801 D12 1.16080 -0.00114 0.00000 -0.00106 -0.00111 1.15969 D13 1.21374 -0.00190 0.00000 -0.00261 -0.00269 1.21105 D14 -2.98084 0.00243 0.00000 0.00439 0.00440 -2.97644 D15 -0.91710 -0.00055 0.00000 -0.00165 -0.00164 -0.91874 D16 3.00951 -0.00060 0.00000 -0.00352 -0.00356 3.00596 D17 0.02895 -0.00349 0.00000 -0.00762 -0.00759 0.02136 D18 -0.12807 -0.00200 0.00000 -0.00598 -0.00612 -0.13419 D19 -3.10863 -0.00490 0.00000 -0.01008 -0.01015 -3.11879 D20 2.88419 -0.00235 0.00000 -0.00090 -0.00084 2.88335 D21 -0.63228 0.00660 0.00000 0.02871 0.02870 -0.60358 D22 -0.41656 0.00179 0.00000 0.00650 0.00649 -0.41007 D23 2.35015 0.01074 0.00000 0.03611 0.03604 2.38619 D24 -3.10110 0.00183 0.00000 0.00170 0.00183 -3.09927 D25 0.03122 0.00243 0.00000 0.00517 0.00524 0.03646 D26 0.20315 -0.00091 0.00000 -0.00151 -0.00145 0.20170 D27 -2.94771 -0.00031 0.00000 0.00196 0.00196 -2.94575 D28 0.37778 0.00608 0.00000 0.00509 0.00492 0.38270 D29 -1.72794 0.00184 0.00000 0.00292 0.00276 -1.72518 D30 2.46781 0.00936 0.00000 0.02568 0.02553 2.49334 D31 -2.39310 -0.00321 0.00000 -0.02469 -0.02474 -2.41784 D32 1.78437 -0.00745 0.00000 -0.02686 -0.02691 1.75746 D33 -0.30307 0.00007 0.00000 -0.00410 -0.00414 -0.30720 D34 -0.19483 0.00250 0.00000 0.00550 0.00534 -0.18949 D35 2.96494 0.00246 0.00000 0.00938 0.00929 2.97422 D36 1.90694 0.00588 0.00000 0.00908 0.00893 1.91588 D37 -1.21648 0.00584 0.00000 0.01297 0.01289 -1.20359 D38 -2.28349 -0.00035 0.00000 -0.00938 -0.00963 -2.29312 D39 0.87628 -0.00039 0.00000 -0.00550 -0.00568 0.87060 D40 0.16105 -0.01269 0.00000 -0.02533 -0.02538 0.13567 D41 -2.98054 -0.01258 0.00000 -0.02484 -0.02489 -3.00543 D42 2.24669 0.01099 0.00000 0.02010 0.02020 2.26689 D43 -0.89491 0.01110 0.00000 0.02059 0.02069 -0.87421 D44 -1.93312 0.00031 0.00000 -0.00110 -0.00115 -1.93427 D45 1.20847 0.00042 0.00000 -0.00060 -0.00066 1.20781 D46 -0.01134 0.00248 0.00000 0.00269 0.00256 -0.00878 D47 -3.13651 -0.00010 0.00000 -0.00082 -0.00081 -3.13732 D48 3.11163 0.00245 0.00000 -0.00143 -0.00167 3.10996 D49 -0.01353 -0.00013 0.00000 -0.00494 -0.00504 -0.01858 D50 0.01516 -0.00220 0.00000 -0.00355 -0.00345 0.01171 D51 -3.11739 -0.00263 0.00000 -0.00673 -0.00665 -3.12405 D52 3.14010 0.00039 0.00000 -0.00005 -0.00008 3.14002 D53 0.00755 -0.00004 0.00000 -0.00323 -0.00329 0.00427 D54 -0.53204 0.00499 0.00000 0.00642 0.00646 -0.52559 D55 -2.64948 -0.00301 0.00000 -0.01015 -0.01004 -2.65953 D56 1.57694 0.00389 0.00000 0.00607 0.00605 1.58299 D57 2.60037 0.00551 0.00000 0.00985 0.00983 2.61020 D58 0.48293 -0.00249 0.00000 -0.00672 -0.00666 0.47626 D59 -1.57384 0.00440 0.00000 0.00950 0.00943 -1.56441 D60 0.93177 0.00445 0.00000 0.00518 0.00510 0.93687 D61 -1.15752 -0.00084 0.00000 -0.00385 -0.00393 -1.16145 D62 3.06054 0.00363 0.00000 0.00650 0.00637 3.06691 D63 3.07694 0.00266 0.00000 0.00209 0.00212 3.07906 D64 0.98765 -0.00264 0.00000 -0.00694 -0.00690 0.98075 D65 -1.07748 0.00183 0.00000 0.00341 0.00340 -1.07409 D66 -1.15727 0.00278 0.00000 0.00432 0.00433 -1.15293 D67 3.03663 -0.00252 0.00000 -0.00471 -0.00469 3.03194 D68 0.97150 0.00196 0.00000 0.00564 0.00561 0.97710 Item Value Threshold Converged? Maximum Force 0.138684 0.000450 NO RMS Force 0.021933 0.000300 NO Maximum Displacement 0.239288 0.001800 NO RMS Displacement 0.046949 0.001200 NO Predicted change in Energy=-6.000048D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028985 0.005514 0.022854 2 6 0 -0.048019 0.004198 1.536152 3 6 0 1.157479 0.004921 2.270690 4 6 0 1.068159 0.182082 3.748356 5 6 0 2.296506 -0.153163 4.589540 6 6 0 3.555410 -0.109264 3.767498 7 6 0 3.549997 -0.019323 2.424201 8 6 0 2.390638 0.031599 1.664130 9 6 0 2.488748 0.109266 0.159183 10 6 0 1.288568 -0.569099 -0.520037 11 1 0 1.325269 -1.658276 -0.318521 12 1 0 1.342565 -0.433233 -1.616749 13 1 0 3.428940 -0.357545 -0.192605 14 1 0 2.527985 1.180848 -0.127527 15 1 0 4.522192 0.001843 1.917310 16 1 0 4.504629 -0.175799 4.312310 17 1 0 2.174660 -1.169094 5.020104 18 7 0 2.398213 0.841258 5.723330 19 8 0 1.347312 1.726867 5.914628 20 8 0 3.399300 0.841399 6.440392 21 1 0 0.299205 0.825433 4.174955 22 8 0 -1.085696 0.004057 2.181018 23 1 0 -0.892407 -0.578450 -0.346463 24 1 0 -0.162845 1.052701 -0.315666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513418 0.000000 3 C 2.541745 1.411656 0.000000 4 C 3.887707 2.484218 1.490926 0.000000 5 C 5.127154 3.852887 2.588327 1.526046 0.000000 6 C 5.184923 4.239868 2.829054 2.504330 1.504167 7 C 4.310012 3.706063 2.397560 2.820190 2.505563 8 C 2.923875 2.442167 1.374521 2.472973 2.932749 9 C 2.523556 2.888299 2.498325 3.860769 4.442284 10 C 1.536508 2.518540 2.852164 4.339588 5.224626 11 H 2.172265 2.844213 3.081945 4.471298 5.224722 12 H 2.182189 3.473594 3.916430 5.407242 6.285417 13 H 3.483602 3.899834 3.370273 4.625544 4.918647 14 H 2.818177 3.284528 3.002088 4.260410 4.907534 15 H 4.929725 4.586078 3.383220 3.913510 3.481166 16 H 6.243874 5.335359 3.924829 3.500778 2.225572 17 H 5.586436 4.295909 3.157886 2.160408 1.110111 18 N 6.251815 4.921095 3.762925 2.470644 1.511522 19 O 6.290489 4.907708 4.034777 2.675262 2.488241 20 O 7.323704 6.052808 4.807481 3.621599 2.372965 21 H 4.244987 2.785367 2.244126 1.089577 2.262464 22 O 2.402979 1.221731 2.244967 2.669706 4.155116 23 H 1.105851 2.143994 3.375181 4.603235 5.891872 24 H 1.108654 2.131144 3.087124 4.334700 5.618145 6 7 8 9 10 6 C 0.000000 7 C 1.346316 0.000000 8 C 2.408463 1.387233 0.000000 9 C 3.769013 2.504614 1.510140 0.000000 10 C 4.871650 3.752979 2.519123 1.536864 0.000000 11 H 4.905967 3.893341 2.814532 2.169353 1.108270 12 H 5.830245 4.623133 3.475442 2.182196 1.106415 13 H 3.969894 2.641349 2.162630 1.107081 2.175582 14 H 4.229801 2.999372 2.132996 1.109968 2.180030 15 H 2.090504 1.096608 2.146743 2.690249 4.089371 16 H 1.096477 2.121500 3.394823 4.625311 5.818016 17 H 2.144465 3.154717 3.570836 5.036011 5.642545 18 N 2.463306 3.598814 4.139168 5.612819 6.496157 19 O 3.585700 4.481527 4.693527 6.086432 6.832264 20 O 2.841213 4.110151 4.948318 6.388952 7.408931 21 H 3.412118 3.787665 3.362812 4.629624 4.996649 22 O 4.906081 4.642127 3.514660 4.107985 3.641611 23 H 6.076832 5.265373 3.897824 3.487240 2.187891 24 H 5.643387 4.737225 3.388586 2.854207 2.186001 11 12 13 14 15 11 H 0.000000 12 H 1.785057 0.000000 13 H 2.476527 2.527227 0.000000 14 H 3.089276 2.495648 1.783986 0.000000 15 H 4.239723 4.773771 2.403352 3.090028 0.000000 16 H 5.809532 6.724483 4.635127 5.045767 2.401643 17 H 5.427861 6.729168 5.422561 5.669671 4.063167 18 N 6.625922 7.524327 6.123547 5.862141 4.438659 19 O 7.093083 7.835031 6.780579 6.180596 5.388332 20 O 7.498858 8.412632 6.740549 6.634152 4.735400 21 H 5.235737 6.018029 5.501841 4.858511 4.858897 22 O 3.850168 4.528875 5.113392 4.446673 5.614085 23 H 2.466757 2.574842 4.329724 3.852550 5.897396 24 H 3.092553 2.483360 3.860681 2.700441 5.295286 16 17 18 19 20 16 H 0.000000 17 H 2.629897 0.000000 18 N 2.731734 2.141499 0.000000 19 O 4.019478 3.141857 1.387548 0.000000 20 O 2.604837 2.749372 1.231403 2.295895 0.000000 21 H 4.325150 2.865266 2.608362 2.222066 3.839668 22 O 5.985523 4.479578 5.038502 4.777809 6.241683 23 H 7.141028 6.209332 7.048840 7.037904 8.154515 24 H 6.686754 6.234640 6.563018 6.446056 7.640539 21 22 23 24 21 H 0.000000 22 O 2.562888 0.000000 23 H 4.882013 2.600930 0.000000 24 H 4.520046 2.860898 1.787138 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 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 3.210562 0.781430 0.209958 2 6 0 1.801531 1.240118 -0.097727 3 6 0 0.736850 0.314164 -0.140580 4 6 0 -0.646330 0.854653 -0.273039 5 6 0 -1.762390 -0.110236 -0.663187 6 6 0 -1.395247 -1.533965 -0.345821 7 6 0 -0.152183 -1.907241 0.011982 8 6 0 0.913388 -1.024920 0.114360 9 6 0 2.277223 -1.544961 0.501705 10 6 0 3.400472 -0.705534 -0.127283 11 1 0 3.380484 -0.838427 -1.227375 12 1 0 4.386735 -1.056539 0.230814 13 1 0 2.388817 -2.603845 0.198488 14 1 0 2.356002 -1.511237 1.608360 15 1 0 0.013807 -2.971284 0.218880 16 1 0 -2.191104 -2.282514 -0.438276 17 1 0 -1.959016 -0.015909 -1.751667 18 7 0 -3.018860 0.267137 0.087527 19 8 0 -3.014883 1.444290 0.822091 20 8 0 -4.003067 -0.470679 0.029928 21 1 0 -0.910697 1.798820 0.202184 22 8 0 1.523549 2.409316 -0.317567 23 1 0 3.922904 1.406264 -0.360179 24 1 0 3.396048 0.960245 1.288260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4419492 0.4495553 0.3591425 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 863.5847703788 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 6.17D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572033/Gau-28454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.002012 -0.001160 0.007043 Ang= -0.85 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) = -667.040518180 A.U. after 16 cycles NFock= 16 Conv=0.90D-08 -V/T= 2.0098 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 -0.001450482 -0.001895941 -0.007447236 2 6 -0.054823883 0.005121512 -0.020030992 3 6 0.012051332 0.007099372 0.093060496 4 6 0.028268491 -0.001107608 -0.055115768 5 6 -0.022221590 0.021863375 -0.030385801 6 6 0.013301229 -0.004984415 0.018331057 7 6 0.044528182 -0.001694378 0.010400177 8 6 0.004685976 -0.007832542 -0.033011315 9 6 0.000903543 -0.003057082 -0.002817250 10 6 -0.002921898 -0.002921886 -0.003585118 11 1 0.000566776 0.006870860 -0.002820336 12 1 0.000894094 -0.001316827 0.008484749 13 1 -0.003232237 0.006494802 0.005535032 14 1 0.001536325 -0.004011228 0.001284469 15 1 -0.006292995 0.000355583 0.001915329 16 1 -0.007062784 -0.002135717 -0.001659513 17 1 0.000857890 0.003793328 0.002091295 18 7 -0.052876715 0.083904628 0.060848076 19 8 0.084798054 -0.080067975 -0.025123236 20 8 -0.028973253 -0.008803739 -0.029339098 21 1 -0.007232695 -0.015215853 0.003209254 22 8 -0.009033656 -0.001884246 0.000075141 23 1 0.004050107 0.006697540 0.004548313 24 1 -0.000319811 -0.005271564 0.001552274 ------------------------------------------------------------------- Cartesian Forces: Max 0.093060496 RMS 0.026959325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118791956 RMS 0.014531028 Search for a local minimum. Step number 2 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.40D-02 DEPred=-6.00D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 5.0454D-01 9.3909D-01 Trust test= 1.07D+00 RLast= 3.13D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.509 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.69797. Iteration 1 RMS(Cart)= 0.07670071 RMS(Int)= 0.00963148 Iteration 2 RMS(Cart)= 0.00973430 RMS(Int)= 0.00069687 Iteration 3 RMS(Cart)= 0.00005027 RMS(Int)= 0.00069596 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85995 0.00057 0.00392 0.00000 0.00456 2.86450 R2 2.90358 0.00590 0.02375 0.00000 0.02431 2.92789 R3 2.08975 -0.00822 -0.03179 0.00000 -0.03179 2.05797 R4 2.09505 -0.00541 -0.02166 0.00000 -0.02166 2.07339 R5 2.66764 0.05682 0.16806 0.00000 0.16787 2.83551 R6 2.30874 0.00771 0.04038 0.00000 0.04038 2.34911 R7 2.81744 -0.06264 -0.21625 0.00000 -0.21715 2.60029 R8 2.59747 0.03142 0.09545 0.00000 0.09307 2.69054 R9 2.88381 -0.01535 -0.06372 0.00000 -0.06289 2.82092 R10 2.05900 -0.00262 -0.00881 0.00000 -0.00881 2.05019 R11 2.84246 0.00126 0.00326 0.00000 0.00486 2.84732 R12 2.09781 -0.00275 -0.01253 0.00000 -0.01253 2.08527 R13 2.85636 0.00172 -0.02720 0.00000 -0.02720 2.82916 R14 2.54417 0.00470 0.01221 0.00000 0.01299 2.55716 R15 2.07204 -0.00681 -0.02562 0.00000 -0.02562 2.04642 R16 2.62149 0.03858 0.13015 0.00000 0.12934 2.75083 R17 2.07229 -0.00646 -0.02185 0.00000 -0.02185 2.05043 R18 2.85375 -0.00572 -0.01467 0.00000 -0.01532 2.83843 R19 2.90425 0.00552 0.01970 0.00000 0.02004 2.92430 R20 2.09208 -0.00724 -0.02863 0.00000 -0.02863 2.06345 R21 2.09754 -0.00415 -0.01804 0.00000 -0.01804 2.07950 R22 2.09433 -0.00725 -0.02771 0.00000 -0.02771 2.06662 R23 2.09082 -0.00853 -0.03302 0.00000 -0.03302 2.05780 R24 2.62209 -0.11879 -0.29665 0.00000 -0.29665 2.32543 R25 2.32701 -0.04064 -0.08534 0.00000 -0.08534 2.24167 A1 1.94310 0.00597 0.01428 0.00000 0.01511 1.95821 A2 1.90039 -0.00441 -0.02102 0.00000 -0.02187 1.87853 A3 1.88034 -0.00137 -0.00291 0.00000 -0.00293 1.87741 A4 1.93267 0.00190 0.01761 0.00000 0.01785 1.95053 A5 1.92718 -0.00205 -0.00224 0.00000 -0.00277 1.92441 A6 1.87816 -0.00037 -0.00713 0.00000 -0.00719 1.87097 A7 2.10547 -0.01453 -0.06732 0.00000 -0.06717 2.03830 A8 2.13942 0.00183 -0.02292 0.00000 -0.02300 2.11641 A9 2.03830 0.01270 0.09025 0.00000 0.09017 2.12847 A10 2.05399 -0.00114 -0.03084 0.00000 -0.02881 2.02518 A11 2.13711 0.00181 0.04639 0.00000 0.04642 2.18353 A12 2.08152 -0.00048 -0.01438 0.00000 -0.01650 2.06502 A13 2.06234 0.01205 0.03498 0.00000 0.03450 2.09684 A14 2.09496 -0.00363 -0.00666 0.00000 -0.00770 2.08726 A15 2.07369 -0.00574 -0.01107 0.00000 -0.01192 2.06176 A16 1.94552 0.01446 0.07045 0.00000 0.07244 2.01797 A17 1.90338 -0.00563 -0.01924 0.00000 -0.01930 1.88408 A18 1.89980 0.00103 -0.01555 0.00000 -0.01829 1.88151 A19 1.90767 -0.00423 -0.02288 0.00000 -0.02344 1.88423 A20 1.91179 -0.00434 0.00103 0.00000 0.00012 1.91190 A21 1.89498 -0.00164 -0.01490 0.00000 -0.01528 1.87970 A22 2.14584 -0.00870 -0.05027 0.00000 -0.04798 2.09785 A23 2.03893 0.00204 0.01413 0.00000 0.01299 2.05192 A24 2.09820 0.00665 0.03602 0.00000 0.03483 2.13303 A25 2.15614 -0.01501 -0.05613 0.00000 -0.05623 2.09991 A26 2.04758 0.00880 0.02282 0.00000 0.02286 2.07044 A27 2.07939 0.00622 0.03338 0.00000 0.03341 2.11280 A28 2.10283 -0.00117 0.01915 0.00000 0.01750 2.12033 A29 2.09330 -0.00615 -0.04159 0.00000 -0.04221 2.05109 A30 2.08703 0.00733 0.02247 0.00000 0.02473 2.11176 A31 1.94657 0.00565 0.01373 0.00000 0.01320 1.95977 A32 1.92854 -0.00580 -0.02721 0.00000 -0.02731 1.90123 A33 1.88532 -0.00096 -0.00295 0.00000 -0.00304 1.88228 A34 1.91415 0.00402 0.02932 0.00000 0.02977 1.94392 A35 1.91726 -0.00242 -0.00582 0.00000 -0.00571 1.91156 A36 1.87023 -0.00087 -0.00839 0.00000 -0.00874 1.86149 A37 1.92668 0.00989 0.04461 0.00000 0.04470 1.97138 A38 1.90888 -0.00125 -0.00462 0.00000 -0.00493 1.90395 A39 1.92427 -0.00315 -0.01217 0.00000 -0.01176 1.91251 A40 1.90453 -0.00235 -0.01013 0.00000 -0.01020 1.89433 A41 1.92385 -0.00443 -0.01870 0.00000 -0.01902 1.90483 A42 1.87476 0.00103 -0.00012 0.00000 -0.00046 1.87430 A43 2.06276 -0.01054 -0.05372 0.00000 -0.05372 2.00904 A44 2.08469 -0.00779 -0.01648 0.00000 -0.01648 2.06820 A45 2.13574 0.01833 0.07020 0.00000 0.07020 2.20594 D1 0.41461 -0.00173 -0.00430 0.00000 -0.00471 0.40990 D2 -2.72851 -0.00097 0.00056 0.00000 0.00020 -2.72831 D3 2.55024 0.00156 0.01297 0.00000 0.01252 2.56276 D4 -0.59288 0.00232 0.01784 0.00000 0.01744 -0.57545 D5 -1.70085 -0.00195 -0.00835 0.00000 -0.00864 -1.70949 D6 1.43921 -0.00119 -0.00349 0.00000 -0.00373 1.43548 D7 -0.87681 -0.00187 -0.00871 0.00000 -0.00929 -0.88611 D8 1.21888 0.00058 0.00334 0.00000 0.00318 1.22207 D9 -3.00660 -0.00079 -0.00693 0.00000 -0.00714 -3.01375 D10 -2.99371 -0.00163 -0.00367 0.00000 -0.00429 -2.99800 D11 -0.89801 0.00082 0.00838 0.00000 0.00818 -0.88983 D12 1.15969 -0.00055 -0.00189 0.00000 -0.00214 1.15755 D13 1.21105 -0.00106 -0.00457 0.00000 -0.00494 1.20610 D14 -2.97644 0.00139 0.00748 0.00000 0.00753 -2.96891 D15 -0.91874 0.00002 -0.00279 0.00000 -0.00279 -0.92154 D16 3.00596 -0.00048 -0.00604 0.00000 -0.00618 2.99978 D17 0.02136 -0.00179 -0.01289 0.00000 -0.01275 0.00862 D18 -0.13419 -0.00119 -0.01039 0.00000 -0.01103 -0.14522 D19 -3.11879 -0.00250 -0.01724 0.00000 -0.01760 -3.13638 D20 2.88335 0.00063 -0.00143 0.00000 -0.00123 2.88212 D21 -0.60358 0.00811 0.04874 0.00000 0.04869 -0.55489 D22 -0.41007 0.00212 0.01102 0.00000 0.01088 -0.39919 D23 2.38619 0.00960 0.06119 0.00000 0.06080 2.44698 D24 -3.09927 0.00050 0.00310 0.00000 0.00363 -3.09564 D25 0.03646 0.00136 0.00890 0.00000 0.00920 0.04567 D26 0.20170 -0.00078 -0.00247 0.00000 -0.00219 0.19951 D27 -2.94575 0.00008 0.00333 0.00000 0.00339 -2.94236 D28 0.38270 0.00149 0.00836 0.00000 0.00765 0.39035 D29 -1.72518 0.00131 0.00468 0.00000 0.00396 -1.72123 D30 2.49334 0.00592 0.04335 0.00000 0.04260 2.53594 D31 -2.41784 -0.00626 -0.04201 0.00000 -0.04222 -2.46007 D32 1.75746 -0.00645 -0.04569 0.00000 -0.04592 1.71154 D33 -0.30720 -0.00183 -0.00702 0.00000 -0.00728 -0.31448 D34 -0.18949 0.00322 0.00906 0.00000 0.00837 -0.18112 D35 2.97422 0.00397 0.01577 0.00000 0.01536 2.98958 D36 1.91588 0.00262 0.01517 0.00000 0.01450 1.93037 D37 -1.20359 0.00337 0.02188 0.00000 0.02148 -1.18211 D38 -2.29312 -0.00449 -0.01635 0.00000 -0.01745 -2.31057 D39 0.87060 -0.00374 -0.00964 0.00000 -0.01046 0.86014 D40 0.13567 -0.00786 -0.04309 0.00000 -0.04326 0.09241 D41 -3.00543 -0.00795 -0.04226 0.00000 -0.04243 -3.04786 D42 2.26689 0.00789 0.03430 0.00000 0.03472 2.30161 D43 -0.87421 0.00780 0.03514 0.00000 0.03556 -0.83865 D44 -1.93427 -0.00075 -0.00195 0.00000 -0.00221 -1.93648 D45 1.20781 -0.00084 -0.00112 0.00000 -0.00137 1.20644 D46 -0.00878 0.00096 0.00435 0.00000 0.00373 -0.00505 D47 -3.13732 -0.00025 -0.00138 0.00000 -0.00134 -3.13866 D48 3.10996 0.00012 -0.00283 0.00000 -0.00393 3.10604 D49 -0.01858 -0.00109 -0.00856 0.00000 -0.00900 -0.02757 D50 0.01171 -0.00117 -0.00586 0.00000 -0.00538 0.00633 D51 -3.12405 -0.00198 -0.01130 0.00000 -0.01092 -3.13497 D52 3.14002 0.00007 -0.00014 0.00000 -0.00028 3.13974 D53 0.00427 -0.00073 -0.00558 0.00000 -0.00583 -0.00156 D54 -0.52559 0.00233 0.01096 0.00000 0.01115 -0.51443 D55 -2.65953 -0.00264 -0.01705 0.00000 -0.01656 -2.67608 D56 1.58299 0.00218 0.01028 0.00000 0.01019 1.59318 D57 2.61020 0.00315 0.01670 0.00000 0.01668 2.62688 D58 0.47626 -0.00182 -0.01131 0.00000 -0.01103 0.46523 D59 -1.56441 0.00300 0.01601 0.00000 0.01572 -1.54869 D60 0.93687 0.00232 0.00865 0.00000 0.00829 0.94516 D61 -1.16145 -0.00076 -0.00667 0.00000 -0.00704 -1.16848 D62 3.06691 0.00199 0.01082 0.00000 0.01021 3.07711 D63 3.07906 0.00160 0.00361 0.00000 0.00377 3.08283 D64 0.98075 -0.00148 -0.01172 0.00000 -0.01156 0.96919 D65 -1.07409 0.00127 0.00577 0.00000 0.00568 -1.06840 D66 -1.15293 0.00149 0.00736 0.00000 0.00744 -1.14549 D67 3.03194 -0.00159 -0.00797 0.00000 -0.00789 3.02405 D68 0.97710 0.00117 0.00952 0.00000 0.00936 0.98646 Item Value Threshold Converged? Maximum Force 0.118792 0.000450 NO RMS Force 0.014531 0.000300 NO Maximum Displacement 0.394481 0.001800 NO RMS Displacement 0.079894 0.001200 NO Predicted change in Energy=-4.950973D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076933 0.014720 0.064869 2 6 0 -0.130162 0.010815 1.579759 3 6 0 1.184743 0.012988 2.302589 4 6 0 1.123847 0.184186 3.666553 5 6 0 2.312969 -0.124439 4.514544 6 6 0 3.642123 -0.103667 3.805191 7 6 0 3.691969 -0.027604 2.455060 8 6 0 2.463329 0.028423 1.676406 9 6 0 2.500775 0.104542 0.176773 10 6 0 1.260243 -0.551609 -0.475311 11 1 0 1.295727 -1.627921 -0.284862 12 1 0 1.307153 -0.410260 -1.554019 13 1 0 3.426206 -0.353577 -0.178215 14 1 0 2.546156 1.167057 -0.105951 15 1 0 4.662725 -0.017135 1.970455 16 1 0 4.535521 -0.179362 4.412498 17 1 0 2.172273 -1.131080 4.944131 18 7 0 2.334223 0.854737 5.646865 19 8 0 1.361402 1.606022 5.705878 20 8 0 3.260007 0.842489 6.388449 21 1 0 0.333127 0.790575 4.095611 22 8 0 -1.214746 0.002451 2.187128 23 1 0 -0.931905 -0.554727 -0.296707 24 1 0 -0.212949 1.051117 -0.268608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515830 0.000000 3 C 2.568894 1.500487 0.000000 4 C 3.800357 2.440758 1.376013 0.000000 5 C 5.052781 3.821013 2.486870 1.492766 0.000000 6 C 5.275926 4.381299 2.882731 2.538463 1.506739 7 C 4.463118 3.921263 2.512186 2.847423 2.480421 8 C 3.008350 2.595350 1.423772 2.403988 2.846226 9 C 2.581698 2.983116 2.501883 3.752444 4.347869 10 C 1.549375 2.544182 2.835701 4.208923 5.117554 11 H 2.169049 2.862765 3.065910 4.350511 5.131231 12 H 2.171888 3.473290 3.881694 5.257502 6.157988 13 H 3.530823 3.983843 3.363468 4.513566 4.828435 14 H 2.870131 3.367668 2.997731 4.149793 4.803261 15 H 5.108485 4.808865 3.493934 3.929495 3.464859 16 H 6.341472 5.461609 3.964395 3.511142 2.225571 17 H 5.493539 4.233689 3.043329 2.112185 1.103479 18 N 6.138239 4.829777 3.635111 2.415841 1.497127 19 O 6.035067 4.668437 3.761827 2.497379 2.306351 20 O 7.197779 5.942089 4.657150 3.522111 2.311569 21 H 4.125164 2.674355 2.131858 1.084913 2.220930 22 O 2.408060 1.243097 2.402288 2.773218 4.228208 23 H 1.089029 2.117488 3.399829 4.525432 5.819149 24 H 1.097190 2.122627 3.105207 4.245478 5.535408 6 7 8 9 10 6 C 0.000000 7 C 1.353190 0.000000 8 C 2.436951 1.455677 0.000000 9 C 3.809389 2.574296 1.502031 0.000000 10 C 4.919014 3.843819 2.532536 1.547471 0.000000 11 H 4.955548 3.976199 2.820167 2.160248 1.093607 12 H 5.853821 4.680437 3.459022 2.164577 1.088940 13 H 3.997073 2.666650 2.124306 1.091930 2.195194 14 H 4.255928 3.049407 2.116635 1.100423 2.178029 15 H 2.101278 1.085043 2.219433 2.811784 4.224253 16 H 1.082918 2.136861 3.438510 4.707671 5.895480 17 H 2.124434 3.118109 3.479538 4.935826 5.526114 18 N 2.453753 3.579053 4.057587 5.523807 6.372777 19 O 3.425980 4.320659 4.465390 5.841543 6.547725 20 O 2.777489 4.051567 4.847757 6.301263 7.283801 21 H 3.439980 3.826570 3.312278 4.530632 4.853280 22 O 5.120407 4.914116 3.713455 4.225759 3.677110 23 H 6.160418 5.406504 3.969994 3.527337 2.199414 24 H 5.726338 4.881638 3.462867 2.908379 2.186722 11 12 13 14 15 11 H 0.000000 12 H 1.758860 0.000000 13 H 2.484807 2.527140 0.000000 14 H 3.067161 2.473854 1.758419 0.000000 15 H 4.360936 4.882246 2.501790 3.192748 0.000000 16 H 5.887255 6.787857 4.726053 5.117304 2.450729 17 H 5.325180 6.594995 5.330599 5.560985 4.035588 18 N 6.513636 7.382941 6.048471 5.765185 4.438250 19 O 6.808206 7.534881 6.536512 5.947579 5.242781 20 O 7.382032 8.274407 6.676770 6.541572 4.714365 21 H 5.095514 5.857392 5.398315 4.763650 4.890204 22 O 3.882179 4.530616 5.221114 4.556193 5.881495 23 H 2.472696 2.571980 4.364359 3.885592 6.060438 24 H 3.074673 2.469537 3.901895 2.766326 5.470536 16 17 18 19 20 16 H 0.000000 17 H 2.602564 0.000000 18 N 2.727404 2.112708 0.000000 19 O 3.864642 2.954573 1.230566 0.000000 20 O 2.564273 2.676601 1.186243 2.157217 0.000000 21 H 4.324501 2.791989 2.532764 2.077321 3.718390 22 O 6.168540 4.511968 5.029051 4.646459 6.195173 23 H 7.225666 6.118373 6.926777 6.779316 8.013467 24 H 6.780472 6.133834 6.443561 6.203304 7.511415 21 22 23 24 21 H 0.000000 22 O 2.580573 0.000000 23 H 4.764725 2.561227 0.000000 24 H 4.405961 2.852006 1.759665 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 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 3.185557 0.757108 0.207624 2 6 0 1.798000 1.285627 -0.097487 3 6 0 0.684475 0.280544 -0.133982 4 6 0 -0.588303 0.792826 -0.238941 5 6 0 -1.726197 -0.097764 -0.613636 6 6 0 -1.518160 -1.566589 -0.349938 7 6 0 -0.293882 -2.029811 -0.006878 8 6 0 0.833174 -1.115262 0.104221 9 6 0 2.200379 -1.614123 0.475684 10 6 0 3.327371 -0.747221 -0.135082 11 1 0 3.310071 -0.869660 -1.221676 12 1 0 4.290312 -1.112785 0.218326 13 1 0 2.291558 -2.658456 0.170125 14 1 0 2.278325 -1.598670 1.573235 15 1 0 -0.172263 -3.092642 0.174554 16 1 0 -2.370286 -2.223445 -0.472953 17 1 0 -1.917296 0.030436 -1.692854 18 7 0 -2.940274 0.376296 0.123028 19 8 0 -2.787486 1.412182 0.769471 20 8 0 -3.938029 -0.259682 0.038234 21 1 0 -0.817156 1.754740 0.207584 22 8 0 1.600385 2.494400 -0.309868 23 1 0 3.899417 1.366086 -0.345127 24 1 0 3.375782 0.923119 1.275370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3875778 0.4699918 0.3667649 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 870.3133854927 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 6.38D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572033/Gau-28454.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999901 -0.003630 -0.001768 0.013493 Ang= -1.61 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) = -667.081175451 A.U. after 16 cycles NFock= 16 Conv=0.92D-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 0.011364970 -0.002569878 0.002788592 2 6 -0.042417350 0.005594141 -0.006097653 3 6 -0.003533415 -0.000625661 0.015097625 4 6 0.019432754 0.005243912 -0.007311637 5 6 -0.001893239 0.007122789 -0.025486308 6 6 -0.008512050 -0.004091094 0.001470100 7 6 -0.011685813 0.000134477 -0.003712999 8 6 0.007388241 -0.010814940 -0.006085557 9 6 -0.005960257 -0.003020214 0.005408686 10 6 -0.004157619 0.002452047 0.005287812 11 1 0.000554133 -0.002011022 -0.001188265 12 1 0.001219116 -0.000161164 -0.002635043 13 1 0.002938624 0.000963315 -0.001932767 14 1 0.001748998 0.002527982 -0.000134358 15 1 -0.002119774 0.000778428 -0.004858257 16 1 0.000928225 -0.001819267 0.001935116 17 1 0.000370751 -0.000681231 0.003984975 18 7 -0.040431801 0.021082126 0.000395963 19 8 0.003555674 0.002191657 0.005429853 20 8 0.039140789 -0.006401998 0.025244630 21 1 -0.010752169 -0.017422608 0.005142511 22 8 0.045522982 0.000211357 -0.010226085 23 1 -0.002062869 -0.000586688 -0.002214640 24 1 -0.000638902 0.001903532 -0.000302295 ------------------------------------------------------------------- Cartesian Forces: Max 0.045522982 RMS 0.012389965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046394690 RMS 0.007904578 Search for a local minimum. Step number 3 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00291 0.00630 0.00702 Eigenvalues --- 0.00784 0.01326 0.01376 0.01608 0.01766 Eigenvalues --- 0.02071 0.02571 0.02821 0.03287 0.03497 Eigenvalues --- 0.04340 0.04382 0.05016 0.05600 0.05952 Eigenvalues --- 0.06375 0.06525 0.08111 0.08359 0.09412 Eigenvalues --- 0.09455 0.10514 0.12301 0.14944 0.15971 Eigenvalues --- 0.16001 0.16846 0.18876 0.19812 0.20671 Eigenvalues --- 0.22310 0.23801 0.24389 0.24785 0.25000 Eigenvalues --- 0.25366 0.27330 0.27618 0.28371 0.28768 Eigenvalues --- 0.29798 0.30145 0.31016 0.31329 0.31884 Eigenvalues --- 0.31917 0.31981 0.32008 0.32026 0.32074 Eigenvalues --- 0.32186 0.33197 0.33302 0.34544 0.39368 Eigenvalues --- 0.43984 0.52147 0.52716 0.55909 0.83453 Eigenvalues --- 1.01771 RFO step: Lambda=-2.87545370D-02 EMin= 2.30007851D-03 Quartic linear search produced a step of -0.10957. Iteration 1 RMS(Cart)= 0.07279633 RMS(Int)= 0.01111140 Iteration 2 RMS(Cart)= 0.01057143 RMS(Int)= 0.00135433 Iteration 3 RMS(Cart)= 0.00021830 RMS(Int)= 0.00133232 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00133232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86450 -0.00106 -0.00050 -0.00130 -0.00189 2.86262 R2 2.92789 -0.00578 -0.00266 -0.01128 -0.01421 2.91369 R3 2.05797 0.00266 0.00348 -0.00003 0.00345 2.06142 R4 2.07339 0.00197 0.00237 0.00043 0.00281 2.07620 R5 2.83551 0.00247 -0.01839 0.03557 0.01736 2.85287 R6 2.34911 -0.04472 -0.00442 -0.03256 -0.03699 2.31212 R7 2.60029 0.00646 0.02379 -0.03301 -0.00835 2.59194 R8 2.69054 -0.00249 -0.01020 0.01507 0.00452 2.69506 R9 2.82092 -0.00138 0.00689 -0.01980 -0.01165 2.80927 R10 2.05019 0.00013 0.00097 -0.00159 -0.00062 2.04957 R11 2.84732 -0.00463 -0.00053 -0.01263 -0.01260 2.83473 R12 2.08527 0.00213 0.00137 0.00282 0.00420 2.08947 R13 2.82916 0.03457 0.00298 0.08756 0.09054 2.91970 R14 2.55716 0.00397 -0.00142 0.00780 0.00560 2.56276 R15 2.04642 0.00198 0.00281 -0.00057 0.00224 2.04865 R16 2.75083 -0.01600 -0.01417 -0.00061 -0.01615 2.73468 R17 2.05043 0.00028 0.00239 -0.00410 -0.00170 2.04873 R18 2.83843 -0.00384 0.00168 -0.01445 -0.01269 2.82574 R19 2.92430 -0.00338 -0.00220 -0.00649 -0.00884 2.91546 R20 2.06345 0.00271 0.00314 0.00082 0.00396 2.06741 R21 2.07950 0.00255 0.00198 0.00275 0.00473 2.08423 R22 2.06662 0.00179 0.00304 -0.00137 0.00166 2.06828 R23 2.05780 0.00264 0.00362 -0.00033 0.00329 2.06109 R24 2.32543 -0.00121 0.03250 -0.07773 -0.04522 2.28021 R25 2.24167 0.04639 0.00935 0.03322 0.04257 2.28424 A1 1.95821 0.00062 -0.00166 0.00679 0.00496 1.96316 A2 1.87853 0.00108 0.00240 0.00271 0.00522 1.88375 A3 1.87741 -0.00105 0.00032 -0.00639 -0.00607 1.87134 A4 1.95053 -0.00100 -0.00196 0.00251 0.00050 1.95103 A5 1.92441 0.00064 0.00030 0.00066 0.00107 1.92548 A6 1.87097 -0.00033 0.00079 -0.00719 -0.00641 1.86456 A7 2.03830 0.00521 0.00736 0.00420 0.01181 2.05010 A8 2.11641 0.01304 0.00252 0.03741 0.03981 2.15622 A9 2.12847 -0.01825 -0.00988 -0.04162 -0.05162 2.07685 A10 2.02518 0.00861 0.00316 0.02099 0.02273 2.04791 A11 2.18353 -0.01121 -0.00509 -0.02750 -0.03293 2.15060 A12 2.06502 0.00244 0.00181 0.00641 0.00998 2.07500 A13 2.09684 0.00185 -0.00378 0.02038 0.01392 2.11076 A14 2.08726 0.00022 0.00084 0.02093 0.01351 2.10077 A15 2.06176 -0.00065 0.00131 0.01404 0.00693 2.06869 A16 2.01797 -0.00713 -0.00794 0.00719 -0.00253 2.01543 A17 1.88408 -0.00216 0.00211 -0.03360 -0.03109 1.85299 A18 1.88151 0.01954 0.00200 0.11797 0.11820 1.99971 A19 1.88423 -0.00003 0.00257 -0.05137 -0.05009 1.83414 A20 1.91190 -0.00355 -0.00001 0.01077 0.00517 1.91707 A21 1.87970 -0.00705 0.00167 -0.05787 -0.05485 1.82485 A22 2.09785 0.00440 0.00526 -0.00004 0.00653 2.10438 A23 2.05192 -0.00328 -0.00142 -0.00846 -0.01075 2.04117 A24 2.13303 -0.00117 -0.00382 0.00770 0.00306 2.13609 A25 2.09991 0.00379 0.00616 -0.00107 0.00461 2.10453 A26 2.07044 0.00358 -0.00250 0.02588 0.02362 2.09405 A27 2.11280 -0.00738 -0.00366 -0.02479 -0.02821 2.08459 A28 2.12033 -0.00402 -0.00192 -0.00739 -0.01000 2.11033 A29 2.05109 0.00659 0.00463 0.01092 0.01604 2.06713 A30 2.11176 -0.00257 -0.00271 -0.00353 -0.00647 2.10529 A31 1.95977 0.00121 -0.00145 0.00828 0.00674 1.96651 A32 1.90123 0.00020 0.00299 -0.00231 0.00064 1.90186 A33 1.88228 -0.00130 0.00033 -0.00887 -0.00853 1.87375 A34 1.94392 -0.00034 -0.00326 0.01309 0.00969 1.95361 A35 1.91156 0.00112 0.00063 0.00284 0.00360 1.91516 A36 1.86149 -0.00104 0.00096 -0.01494 -0.01400 1.84750 A37 1.97138 -0.00300 -0.00490 -0.00614 -0.01115 1.96024 A38 1.90395 0.00150 0.00054 0.01159 0.01218 1.91613 A39 1.91251 0.00143 0.00129 0.00404 0.00528 1.91778 A40 1.89433 0.00087 0.00112 0.00498 0.00614 1.90046 A41 1.90483 0.00029 0.00208 -0.00775 -0.00557 1.89926 A42 1.87430 -0.00102 0.00005 -0.00681 -0.00678 1.86752 A43 2.00904 0.01613 0.00589 0.03878 0.04466 2.05370 A44 2.06820 -0.01658 0.00181 -0.05701 -0.05521 2.01299 A45 2.20594 0.00045 -0.00769 0.01823 0.01053 2.21647 D1 0.40990 0.00088 0.00052 0.00344 0.00405 0.41394 D2 -2.72831 0.00048 -0.00002 0.00488 0.00488 -2.72344 D3 2.56276 0.00077 -0.00137 0.01290 0.01163 2.57439 D4 -0.57545 0.00037 -0.00191 0.01434 0.01246 -0.56299 D5 -1.70949 0.00041 0.00095 0.00270 0.00374 -1.70575 D6 1.43548 0.00001 0.00041 0.00413 0.00457 1.44005 D7 -0.88611 0.00043 0.00102 -0.00220 -0.00105 -0.88716 D8 1.22207 0.00062 -0.00035 0.00820 0.00787 1.22994 D9 -3.01375 0.00107 0.00078 0.00901 0.00987 -3.00387 D10 -2.99800 -0.00069 0.00047 -0.01233 -0.01174 -3.00974 D11 -0.88983 -0.00050 -0.00090 -0.00192 -0.00282 -0.89265 D12 1.15755 -0.00005 0.00023 -0.00111 -0.00082 1.15673 D13 1.20610 -0.00006 0.00054 -0.00536 -0.00473 1.20137 D14 -2.96891 0.00013 -0.00083 0.00505 0.00419 -2.96472 D15 -0.92154 0.00058 0.00031 0.00586 0.00619 -0.91535 D16 2.99978 -0.00054 0.00068 -0.00136 -0.00073 2.99904 D17 0.00862 0.00030 0.00140 -0.00152 -0.00029 0.00832 D18 -0.14522 -0.00007 0.00121 -0.00264 -0.00134 -0.14656 D19 -3.13638 0.00077 0.00193 -0.00281 -0.00089 -3.13728 D20 2.88212 0.00398 0.00013 0.07066 0.07076 2.95288 D21 -0.55489 0.00935 -0.00533 0.28664 0.28223 -0.27267 D22 -0.39919 0.00192 -0.00119 0.06761 0.06638 -0.33282 D23 2.44698 0.00728 -0.00666 0.28359 0.27784 2.72482 D24 -3.09564 -0.00119 -0.00040 -0.02941 -0.02963 -3.12528 D25 0.04567 -0.00009 -0.00101 0.00291 0.00211 0.04778 D26 0.19951 -0.00079 0.00024 -0.03063 -0.03011 0.16941 D27 -2.94236 0.00031 -0.00037 0.00169 0.00164 -2.94072 D28 0.39035 -0.00584 -0.00084 -0.07298 -0.07349 0.31686 D29 -1.72123 0.00056 -0.00043 0.01401 0.01351 -1.70771 D30 2.53594 -0.00019 -0.00467 0.03803 0.03492 2.57087 D31 -2.46007 -0.01126 0.00463 -0.28699 -0.28222 -2.74229 D32 1.71154 -0.00486 0.00503 -0.20000 -0.19522 1.51632 D33 -0.31448 -0.00561 0.00080 -0.17598 -0.17381 -0.48828 D34 -0.18112 0.00497 -0.00092 0.04284 0.04097 -0.14016 D35 2.98958 0.00680 -0.00168 0.07295 0.07011 3.05969 D36 1.93037 -0.00258 -0.00159 -0.03456 -0.03529 1.89509 D37 -1.18211 -0.00075 -0.00235 -0.00446 -0.00615 -1.18825 D38 -2.31057 -0.01294 0.00191 -0.12668 -0.12341 -2.43398 D39 0.86014 -0.01111 0.00115 -0.09658 -0.09427 0.76587 D40 0.09241 0.00063 0.00474 -0.03679 -0.03504 0.05737 D41 -3.04786 0.00040 0.00465 -0.04350 -0.04184 -3.08970 D42 2.30161 0.00266 -0.00380 0.05961 0.05783 2.35944 D43 -0.83865 0.00242 -0.00390 0.05290 0.05102 -0.78763 D44 -1.93648 -0.00326 0.00024 -0.02832 -0.02710 -1.96358 D45 1.20644 -0.00350 0.00015 -0.03503 -0.03390 1.17254 D46 -0.00505 -0.00266 -0.00041 -0.00460 -0.00461 -0.00967 D47 -3.13866 -0.00106 0.00015 -0.00816 -0.00773 3.13680 D48 3.10604 -0.00461 0.00043 -0.03643 -0.03561 3.07043 D49 -0.02757 -0.00301 0.00099 -0.03999 -0.03872 -0.06629 D50 0.00633 0.00060 0.00059 -0.00311 -0.00244 0.00389 D51 -3.13497 -0.00054 0.00120 -0.03655 -0.03488 3.11333 D52 3.13974 -0.00098 0.00003 0.00078 0.00090 3.14064 D53 -0.00156 -0.00212 0.00064 -0.03267 -0.03155 -0.03311 D54 -0.51443 -0.00119 -0.00122 -0.00647 -0.00790 -0.52234 D55 -2.67608 -0.00173 0.00181 -0.02727 -0.02557 -2.70165 D56 1.59318 0.00008 -0.00112 -0.00375 -0.00499 1.58819 D57 2.62688 -0.00010 -0.00183 0.02568 0.02375 2.65063 D58 0.46523 -0.00064 0.00121 0.00489 0.00608 0.47132 D59 -1.54869 0.00117 -0.00172 0.02841 0.02666 -1.52203 D60 0.94516 -0.00006 -0.00091 0.00488 0.00394 0.94910 D61 -1.16848 -0.00062 0.00077 -0.00928 -0.00846 -1.17694 D62 3.07711 -0.00004 -0.00112 0.00034 -0.00071 3.07640 D63 3.08283 0.00082 -0.00041 0.01750 0.01702 3.09985 D64 0.96919 0.00026 0.00127 0.00335 0.00462 0.97380 D65 -1.06840 0.00084 -0.00062 0.01296 0.01236 -1.05604 D66 -1.14549 0.00004 -0.00082 0.00879 0.00790 -1.13760 D67 3.02405 -0.00052 0.00086 -0.00536 -0.00451 3.01955 D68 0.98646 0.00005 -0.00103 0.00425 0.00324 0.98970 Item Value Threshold Converged? Maximum Force 0.046395 0.000450 NO RMS Force 0.007905 0.000300 NO Maximum Displacement 0.457083 0.001800 NO RMS Displacement 0.075388 0.001200 NO Predicted change in Energy=-2.084189D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063398 0.015084 0.022492 2 6 0 -0.138786 0.025603 1.535411 3 6 0 1.164393 0.017143 2.297496 4 6 0 1.101148 0.199648 3.655424 5 6 0 2.293251 -0.029105 4.513647 6 6 0 3.611050 -0.043037 3.797107 7 6 0 3.659692 -0.018334 2.442053 8 6 0 2.441122 0.009884 1.662002 9 6 0 2.493742 0.073484 0.168968 10 6 0 1.262739 -0.574957 -0.497641 11 1 0 1.286375 -1.653377 -0.312291 12 1 0 1.332746 -0.435292 -1.577075 13 1 0 3.429377 -0.378419 -0.173465 14 1 0 2.552378 1.138100 -0.113163 15 1 0 4.617477 -0.024202 1.934138 16 1 0 4.501974 -0.129543 4.408699 17 1 0 2.181626 -1.047026 4.930717 18 7 0 2.379453 0.890665 5.752089 19 8 0 1.465712 1.654051 5.947756 20 8 0 3.371615 0.755019 6.429095 21 1 0 0.199251 0.589329 4.114829 22 8 0 -1.190929 0.036125 2.159826 23 1 0 -0.926623 -0.536139 -0.352952 24 1 0 -0.177559 1.054037 -0.316080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514832 0.000000 3 C 2.585172 1.509675 0.000000 4 C 3.819480 2.462150 1.371596 0.000000 5 C 5.072101 3.845476 2.487526 1.486601 0.000000 6 C 5.268080 4.379640 2.870294 2.525585 1.500073 7 C 4.440359 3.905427 2.499735 2.840058 2.481688 8 C 2.993433 2.583060 1.426164 2.409413 2.855742 9 C 2.561998 2.966423 2.510175 3.756410 4.350512 10 C 1.541858 2.541307 2.858854 4.227774 5.145184 11 H 2.172033 2.874727 3.101048 4.383009 5.190542 12 H 2.170408 3.473528 3.904528 5.275967 6.179356 13 H 3.520330 3.976842 3.375244 4.518319 4.835475 14 H 2.849886 3.346312 2.999054 4.145963 4.778795 15 H 5.056335 4.773206 3.472395 3.921416 3.472163 16 H 6.332642 5.460449 3.951980 3.498772 2.213495 17 H 5.500807 4.250053 3.016799 2.085186 1.105700 18 N 6.289868 4.987006 3.764788 2.550995 1.545040 19 O 6.335072 4.969411 4.011815 2.739157 2.361039 20 O 7.306940 6.066556 4.741983 3.627218 2.333809 21 H 4.140768 2.661852 2.135790 1.084584 2.219539 22 O 2.416602 1.223524 2.359418 2.741746 4.205263 23 H 1.090854 2.121828 3.421015 4.551957 5.857342 24 H 1.098675 2.118300 3.115568 4.258863 5.532120 6 7 8 9 10 6 C 0.000000 7 C 1.356152 0.000000 8 C 2.435201 1.447131 0.000000 9 C 3.798072 2.556323 1.495315 0.000000 10 C 4.923654 3.833669 2.528772 1.542794 0.000000 11 H 4.988433 3.986529 2.828023 2.161341 1.094488 12 H 5.850330 4.662824 3.452289 2.157644 1.090680 13 H 3.988851 2.650216 2.120464 1.094024 2.199554 14 H 4.219725 3.015396 2.106290 1.102925 2.178429 15 H 2.117523 1.084143 2.193568 2.763262 4.179851 16 H 1.084100 2.142313 3.436698 4.695694 5.896034 17 H 2.082383 3.071862 3.445126 4.901757 5.525783 18 N 2.492105 3.663554 4.184303 5.643766 6.515691 19 O 3.479637 4.460983 4.692802 6.078604 6.822963 20 O 2.760722 4.071556 4.913880 6.358014 7.361785 21 H 3.484424 3.891283 3.373144 4.593540 4.874572 22 O 5.074048 4.859130 3.666103 4.188283 3.668247 23 H 6.169005 5.395782 3.962309 3.513252 2.194481 24 H 5.698722 4.845800 3.443916 2.886625 2.181981 11 12 13 14 15 11 H 0.000000 12 H 1.756577 0.000000 13 H 2.497448 2.523730 0.000000 14 H 3.071605 2.471052 1.752881 0.000000 15 H 4.335539 4.825668 2.445208 3.131616 0.000000 16 H 5.911844 6.779895 4.712604 5.084789 2.479495 17 H 5.353342 6.591371 5.296848 5.509352 3.994876 18 N 6.666609 7.521330 6.150213 5.873015 4.519125 19 O 7.082332 7.810641 6.742126 6.179141 5.372084 20 O 7.456197 8.347011 6.699390 6.604471 4.729059 21 H 5.080449 5.893423 5.455247 4.869730 4.965134 22 O 3.886233 4.533828 5.192622 4.515880 5.813102 23 H 2.479361 2.571653 4.362548 3.868336 6.019128 24 H 3.077857 2.467636 3.883588 2.738759 5.405409 16 17 18 19 20 16 H 0.000000 17 H 2.549175 0.000000 18 N 2.711203 2.113868 0.000000 19 O 3.843019 2.973671 1.206634 0.000000 20 O 2.478339 2.628417 1.208769 2.161576 0.000000 21 H 4.372249 2.696877 2.743119 2.469246 3.930289 22 O 6.123236 4.497241 5.136362 4.901412 6.289696 23 H 7.232448 6.151372 7.087837 7.086545 8.132533 24 H 6.754438 6.124467 6.586932 6.503537 7.627806 21 22 23 24 21 H 0.000000 22 O 2.461843 0.000000 23 H 4.742925 2.590636 0.000000 24 H 4.471117 2.862371 1.758157 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 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 3.236331 0.751129 0.215771 2 6 0 1.854018 1.294711 -0.081628 3 6 0 0.714093 0.306405 -0.135868 4 6 0 -0.556109 0.814683 -0.233434 5 6 0 -1.712751 -0.070540 -0.530992 6 6 0 -1.482842 -1.533933 -0.294678 7 6 0 -0.244016 -1.998217 0.003479 8 6 0 0.881273 -1.092206 0.087472 9 6 0 2.240677 -1.597693 0.451438 10 6 0 3.374293 -0.740595 -0.148988 11 1 0 3.368886 -0.857961 -1.237151 12 1 0 4.331314 -1.122804 0.208238 13 1 0 2.320981 -2.647560 0.154422 14 1 0 2.310888 -1.589734 1.552097 15 1 0 -0.089564 -3.057207 0.176826 16 1 0 -2.333251 -2.192819 -0.428646 17 1 0 -1.898284 0.019942 -1.617253 18 7 0 -3.041028 0.364621 0.127387 19 8 0 -3.042697 1.392361 0.759616 20 8 0 -3.977911 -0.375982 -0.059378 21 1 0 -0.746232 1.860464 -0.017753 22 8 0 1.621940 2.479309 -0.281318 23 1 0 3.961411 1.367134 -0.317858 24 1 0 3.420584 0.900232 1.288574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4153813 0.4497845 0.3547991 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 864.7404630162 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.81D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572033/Gau-28454.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999982 -0.001320 0.002946 -0.005147 Ang= -0.70 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) = -667.098780705 A.U. after 15 cycles NFock= 15 Conv=0.69D-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 0.005958533 -0.001053554 0.001947785 2 6 -0.019088108 0.001576214 -0.000315415 3 6 0.001475945 0.004187951 0.007502545 4 6 0.010441645 0.005443256 0.007353475 5 6 0.004697741 0.004144722 -0.018533912 6 6 -0.006351913 -0.002522145 0.004220827 7 6 -0.010930574 -0.001157042 -0.006480821 8 6 0.009011673 -0.002850536 0.000540942 9 6 -0.001818661 -0.003742063 0.003158168 10 6 -0.001751671 0.001736830 0.002128293 11 1 0.000146950 -0.001270411 -0.000385262 12 1 0.000251648 -0.000207883 -0.001642999 13 1 0.001173413 0.000460647 -0.001918495 14 1 0.000546248 0.001547997 0.000424299 15 1 0.000167041 -0.000338330 -0.001872904 16 1 0.000958176 0.001060339 0.000694712 17 1 -0.001716559 -0.000532272 0.004252858 18 7 0.000529382 0.000201594 0.004027881 19 8 -0.015871491 0.006643967 -0.003325965 20 8 0.013372612 -0.005980710 0.004204218 21 1 -0.005520077 -0.008369276 0.001871563 22 8 0.016213275 0.000086301 -0.006537059 23 1 -0.001613532 -0.000206580 -0.001017318 24 1 -0.000281696 0.001140984 -0.000297416 ------------------------------------------------------------------- Cartesian Forces: Max 0.019088108 RMS 0.005803060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017277690 RMS 0.003290598 Search for a local minimum. Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.76D-02 DEPred=-2.08D-02 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 6.51D-01 DXNew= 8.4853D-01 1.9538D+00 Trust test= 8.45D-01 RLast= 6.51D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00342 0.00565 0.00634 Eigenvalues --- 0.00783 0.01286 0.01320 0.01617 0.01722 Eigenvalues --- 0.02056 0.02563 0.02823 0.03283 0.03449 Eigenvalues --- 0.04050 0.04313 0.04999 0.05575 0.05932 Eigenvalues --- 0.06164 0.06806 0.08110 0.08268 0.09497 Eigenvalues --- 0.09518 0.10603 0.12303 0.15770 0.15937 Eigenvalues --- 0.15965 0.18521 0.18746 0.20163 0.20810 Eigenvalues --- 0.21831 0.22453 0.24007 0.24449 0.24876 Eigenvalues --- 0.26277 0.27414 0.27826 0.28341 0.28744 Eigenvalues --- 0.29924 0.30914 0.31129 0.31759 0.31888 Eigenvalues --- 0.31944 0.31985 0.32009 0.32030 0.32134 Eigenvalues --- 0.33139 0.33287 0.33448 0.34711 0.37469 Eigenvalues --- 0.44456 0.51400 0.52465 0.55435 0.76143 Eigenvalues --- 0.95906 RFO step: Lambda=-1.29402028D-02 EMin= 2.29594321D-03 Quartic linear search produced a step of 0.45394. Iteration 1 RMS(Cart)= 0.06329869 RMS(Int)= 0.03235713 Iteration 2 RMS(Cart)= 0.02579751 RMS(Int)= 0.00299638 Iteration 3 RMS(Cart)= 0.00162142 RMS(Int)= 0.00233299 Iteration 4 RMS(Cart)= 0.00000217 RMS(Int)= 0.00233299 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00233299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86262 -0.00066 -0.00086 -0.00192 -0.00281 2.85980 R2 2.91369 -0.00234 -0.00645 -0.00287 -0.00952 2.90416 R3 2.06142 0.00173 0.00157 0.00330 0.00486 2.06628 R4 2.07620 0.00120 0.00127 0.00211 0.00339 2.07958 R5 2.85287 0.00445 0.00788 0.00591 0.01401 2.86689 R6 2.31212 -0.01728 -0.01679 -0.00086 -0.01765 2.29448 R7 2.59194 0.00149 -0.00379 -0.00143 -0.00381 2.58813 R8 2.69506 0.00087 0.00205 0.00491 0.00667 2.70173 R9 2.80927 -0.00793 -0.00529 -0.03251 -0.03576 2.77351 R10 2.04957 0.00238 -0.00028 0.00843 0.00815 2.05772 R11 2.83473 -0.00548 -0.00572 -0.01730 -0.02254 2.81219 R12 2.08947 0.00227 0.00190 0.00586 0.00776 2.09723 R13 2.91970 0.00434 0.04110 -0.03335 0.00775 2.92745 R14 2.56276 0.00300 0.00254 0.00242 0.00349 2.56624 R15 2.04865 0.00109 0.00101 0.00169 0.00270 2.05136 R16 2.73468 -0.01207 -0.00733 -0.01482 -0.02413 2.71055 R17 2.04873 0.00103 -0.00077 0.00369 0.00291 2.05165 R18 2.82574 -0.00168 -0.00576 -0.00018 -0.00591 2.81983 R19 2.91546 -0.00131 -0.00401 -0.00116 -0.00542 2.91004 R20 2.06741 0.00141 0.00180 0.00197 0.00376 2.07117 R21 2.08423 0.00141 0.00215 0.00208 0.00423 2.08845 R22 2.06828 0.00119 0.00076 0.00240 0.00316 2.07144 R23 2.06109 0.00162 0.00149 0.00290 0.00440 2.06548 R24 2.28021 0.01568 -0.02053 0.05990 0.03937 2.31958 R25 2.28424 0.01400 0.01932 -0.00463 0.01469 2.29893 A1 1.96316 0.00140 0.00225 0.00313 0.00526 1.96842 A2 1.88375 -0.00022 0.00237 -0.00316 -0.00076 1.88299 A3 1.87134 -0.00066 -0.00276 0.00134 -0.00141 1.86993 A4 1.95103 -0.00058 0.00023 0.00063 0.00083 1.95186 A5 1.92548 0.00009 0.00048 0.00115 0.00171 1.92718 A6 1.86456 -0.00011 -0.00291 -0.00346 -0.00638 1.85818 A7 2.05010 0.00075 0.00536 -0.00473 0.00105 2.05115 A8 2.15622 0.00269 0.01807 -0.00929 0.00856 2.16478 A9 2.07685 -0.00344 -0.02343 0.01405 -0.00960 2.06725 A10 2.04791 0.00322 0.01032 -0.00104 0.00745 2.05536 A11 2.15060 -0.00445 -0.01495 -0.00140 -0.01723 2.13337 A12 2.07500 0.00134 0.00453 0.00703 0.01374 2.08874 A13 2.11076 -0.00124 0.00632 -0.00379 -0.00649 2.10427 A14 2.10077 0.00008 0.00613 0.00212 -0.00880 2.09196 A15 2.06869 0.00132 0.00315 0.01518 0.00097 2.06966 A16 2.01543 0.00084 -0.00115 0.02720 0.02721 2.04264 A17 1.85299 0.00093 -0.01411 0.00279 -0.01197 1.84103 A18 1.99971 -0.00414 0.05366 -0.07333 -0.02348 1.97623 A19 1.83414 -0.00093 -0.02274 0.01071 -0.01258 1.82157 A20 1.91707 0.00500 0.00235 0.04863 0.04767 1.96474 A21 1.82485 -0.00200 -0.02490 -0.01567 -0.03982 1.78503 A22 2.10438 0.00011 0.00296 -0.01221 -0.00870 2.09568 A23 2.04117 -0.00011 -0.00488 0.00859 0.00327 2.04443 A24 2.13609 -0.00001 0.00139 0.00322 0.00413 2.14022 A25 2.10453 0.00107 0.00209 0.00012 0.00025 2.10477 A26 2.09405 0.00107 0.01072 -0.00194 0.00941 2.10347 A27 2.08459 -0.00214 -0.01281 0.00198 -0.01018 2.07442 A28 2.11033 -0.00152 -0.00454 0.00424 -0.00154 2.10879 A29 2.06713 0.00245 0.00728 0.00058 0.00853 2.07566 A30 2.10529 -0.00094 -0.00294 -0.00538 -0.00845 2.09684 A31 1.96651 0.00099 0.00306 0.00538 0.00834 1.97484 A32 1.90186 0.00084 0.00029 0.01528 0.01536 1.91723 A33 1.87375 -0.00127 -0.00387 -0.01296 -0.01680 1.85695 A34 1.95361 -0.00069 0.00440 0.00053 0.00471 1.95832 A35 1.91516 0.00034 0.00164 -0.00575 -0.00412 1.91104 A36 1.84750 -0.00032 -0.00635 -0.00363 -0.00991 1.83759 A37 1.96024 -0.00107 -0.00506 -0.00422 -0.00959 1.95065 A38 1.91613 0.00057 0.00553 0.00264 0.00828 1.92441 A39 1.91778 0.00031 0.00240 -0.00155 0.00086 1.91865 A40 1.90046 0.00041 0.00279 0.00428 0.00719 1.90765 A41 1.89926 0.00024 -0.00253 0.00061 -0.00184 1.89742 A42 1.86752 -0.00044 -0.00308 -0.00161 -0.00475 1.86277 A43 2.05370 -0.00723 0.02027 -0.06329 -0.04382 2.00988 A44 2.01299 -0.00326 -0.02506 0.01338 -0.01249 2.00051 A45 2.21647 0.01048 0.00478 0.04956 0.05352 2.27000 D1 0.41394 0.00083 0.00184 0.02237 0.02428 0.43822 D2 -2.72344 0.00039 0.00221 0.01336 0.01564 -2.70780 D3 2.57439 0.00086 0.00528 0.02301 0.02831 2.60270 D4 -0.56299 0.00042 0.00565 0.01399 0.01967 -0.54332 D5 -1.70575 0.00030 0.00170 0.01811 0.01985 -1.68590 D6 1.44005 -0.00014 0.00207 0.00910 0.01121 1.45126 D7 -0.88716 -0.00011 -0.00048 -0.01257 -0.01303 -0.90018 D8 1.22994 0.00010 0.00357 -0.00810 -0.00457 1.22537 D9 -3.00387 0.00009 0.00448 -0.00942 -0.00490 -3.00878 D10 -3.00974 -0.00041 -0.00533 -0.01118 -0.01648 -3.02622 D11 -0.89265 -0.00020 -0.00128 -0.00672 -0.00802 -0.90067 D12 1.15673 -0.00021 -0.00037 -0.00803 -0.00835 1.14837 D13 1.20137 0.00004 -0.00215 -0.00801 -0.01014 1.19123 D14 -2.96472 0.00025 0.00190 -0.00355 -0.00168 -2.96641 D15 -0.91535 0.00024 0.00281 -0.00486 -0.00201 -0.91736 D16 2.99904 0.00064 -0.00033 0.02386 0.02356 3.02260 D17 0.00832 -0.00032 -0.00013 -0.01230 -0.01218 -0.00386 D18 -0.14656 0.00107 -0.00061 0.03239 0.03174 -0.11482 D19 -3.13728 0.00011 -0.00041 -0.00376 -0.00399 -3.14127 D20 2.95288 0.00221 0.03212 0.06721 0.09961 3.05249 D21 -0.27267 0.00459 0.12811 0.25850 0.38511 0.11245 D22 -0.33282 0.00259 0.03013 0.10103 0.13164 -0.20118 D23 2.72482 0.00497 0.12612 0.29232 0.41714 -3.14123 D24 -3.12528 -0.00045 -0.01345 -0.02745 -0.04136 3.11655 D25 0.04778 -0.00001 0.00096 -0.00754 -0.00672 0.04106 D26 0.16941 -0.00156 -0.01367 -0.06347 -0.07718 0.09223 D27 -2.94072 -0.00112 0.00074 -0.04356 -0.04254 -2.98326 D28 0.31686 -0.00179 -0.03336 -0.05271 -0.08647 0.23039 D29 -1.70771 -0.00173 0.00613 -0.08295 -0.07767 -1.78538 D30 2.57087 0.00232 0.01585 -0.02662 -0.01101 2.55986 D31 -2.74229 -0.00407 -0.12811 -0.23997 -0.36793 -3.11022 D32 1.51632 -0.00402 -0.08862 -0.27020 -0.35912 1.15720 D33 -0.48828 0.00004 -0.07890 -0.21387 -0.29246 -0.78075 D34 -0.14016 -0.00081 0.01860 -0.03205 -0.01396 -0.15412 D35 3.05969 -0.00061 0.03182 -0.02473 0.00671 3.06639 D36 1.89509 0.00017 -0.01602 -0.00676 -0.02270 1.87238 D37 -1.18825 0.00037 -0.00279 0.00055 -0.00204 -1.19029 D38 -2.43398 -0.00041 -0.05602 0.00177 -0.05470 -2.48868 D39 0.76587 -0.00021 -0.04279 0.00909 -0.03404 0.73183 D40 0.05737 -0.00084 -0.01591 0.03087 0.01341 0.07078 D41 -3.08970 -0.00162 -0.01899 -0.03280 -0.05330 3.14019 D42 2.35944 0.00132 0.02625 0.04943 0.07744 2.43688 D43 -0.78763 0.00055 0.02316 -0.01424 0.01073 -0.77690 D44 -1.96358 0.00141 -0.01230 0.07477 0.06219 -1.90139 D45 1.17254 0.00063 -0.01539 0.01110 -0.00452 1.16802 D46 -0.00967 0.00145 -0.00209 0.06419 0.06221 0.05254 D47 3.13680 0.00056 -0.00351 0.02554 0.02197 -3.12441 D48 3.07043 0.00123 -0.01616 0.05661 0.04030 3.11073 D49 -0.06629 0.00035 -0.01758 0.01796 0.00007 -0.06622 D50 0.00389 -0.00056 -0.00111 -0.01983 -0.02090 -0.01701 D51 3.11333 -0.00095 -0.01584 -0.04006 -0.05565 3.05768 D52 3.14064 0.00033 0.00041 0.01861 0.01873 -3.12382 D53 -0.03311 -0.00007 -0.01432 -0.00163 -0.01602 -0.04913 D54 -0.52234 -0.00008 -0.00359 0.01513 0.01154 -0.51079 D55 -2.70165 -0.00052 -0.01161 -0.00082 -0.01261 -2.71426 D56 1.58819 0.00009 -0.00227 0.00253 0.00018 1.58837 D57 2.65063 0.00037 0.01078 0.03480 0.04581 2.69644 D58 0.47132 -0.00007 0.00276 0.01886 0.02165 0.49297 D59 -1.52203 0.00055 0.01210 0.02220 0.03445 -1.48758 D60 0.94910 -0.00044 0.00179 -0.00718 -0.00545 0.94365 D61 -1.17694 -0.00075 -0.00384 -0.01072 -0.01458 -1.19152 D62 3.07640 -0.00059 -0.00032 -0.01148 -0.01185 3.06455 D63 3.09985 0.00089 0.00772 0.01748 0.02522 3.12507 D64 0.97380 0.00058 0.00210 0.01393 0.01609 0.98990 D65 -1.05604 0.00074 0.00561 0.01317 0.01882 -1.03722 D66 -1.13760 0.00028 0.00358 0.00964 0.01320 -1.12440 D67 3.01955 -0.00003 -0.00205 0.00609 0.00407 3.02362 D68 0.98970 0.00014 0.00147 0.00533 0.00680 0.99650 Item Value Threshold Converged? Maximum Force 0.017278 0.000450 NO RMS Force 0.003291 0.000300 NO Maximum Displacement 0.708716 0.001800 NO RMS Displacement 0.084666 0.001200 NO Predicted change in Energy=-7.930797D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044929 0.074633 0.031925 2 6 0 -0.125958 0.077921 1.543094 3 6 0 1.178894 0.025513 2.315221 4 6 0 1.121449 0.171835 3.675748 5 6 0 2.330148 0.020348 4.494390 6 6 0 3.634735 0.007567 3.778521 7 6 0 3.666099 -0.048074 2.422026 8 6 0 2.449579 -0.030221 1.662324 9 6 0 2.497757 0.016420 0.171644 10 6 0 1.242952 -0.578848 -0.493559 11 1 0 1.218556 -1.660618 -0.318220 12 1 0 1.318412 -0.436980 -1.574690 13 1 0 3.419765 -0.456165 -0.185865 14 1 0 2.590872 1.082531 -0.104249 15 1 0 4.613842 -0.073808 1.893036 16 1 0 4.532948 -0.031968 4.386820 17 1 0 2.255510 -0.989368 4.948897 18 7 0 2.344187 0.941810 5.739602 19 8 0 1.324549 1.603443 5.910658 20 8 0 3.334921 0.835594 6.437556 21 1 0 0.155273 0.214293 4.176149 22 8 0 -1.166117 0.124187 2.167733 23 1 0 -0.939485 -0.423872 -0.351278 24 1 0 -0.106134 1.122567 -0.298398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513343 0.000000 3 C 2.591060 1.517091 0.000000 4 C 3.827183 2.472460 1.369579 0.000000 5 C 5.055445 3.840042 2.464588 1.467677 0.000000 6 C 5.251800 4.375488 2.858798 2.520745 1.488147 7 C 4.415809 3.894624 2.490585 2.845246 2.466605 8 C 2.981906 2.580563 1.429693 2.420462 2.835034 9 C 2.547186 2.961172 2.516824 3.767908 4.325996 10 C 1.536818 2.540318 2.873778 4.238090 5.140104 11 H 2.174877 2.880056 3.127239 4.395350 5.217519 12 H 2.168331 3.474464 3.919792 5.289286 6.169804 13 H 3.511877 3.980791 3.392484 4.537477 4.828987 14 H 2.825216 3.332289 2.994128 4.156555 4.726911 15 H 5.018955 4.755122 3.462221 3.928768 3.462827 16 H 6.319290 5.459328 3.942652 3.490771 2.206045 17 H 5.531793 4.290687 3.020818 2.062861 1.109809 18 N 6.247995 4.945564 3.731473 2.519413 1.549142 19 O 6.226735 4.848382 3.929154 2.661874 2.350156 20 O 7.282483 6.042145 4.722112 3.601058 2.334543 21 H 4.151406 2.651540 2.132250 1.088898 2.206575 22 O 2.412715 1.214184 2.351715 2.740317 4.200950 23 H 1.093427 2.121854 3.435068 4.562813 5.862451 24 H 1.100466 2.117256 3.112206 4.266696 5.488277 6 7 8 9 10 6 C 0.000000 7 C 1.357997 0.000000 8 C 2.425760 1.434359 0.000000 9 C 3.781846 2.536416 1.492188 0.000000 10 C 4.931041 3.828054 2.530765 1.539926 0.000000 11 H 5.040243 4.012446 2.845377 2.165358 1.096159 12 H 5.849772 4.651518 3.453006 2.155483 1.093007 13 H 3.997201 2.651097 2.130374 1.096015 2.201872 14 H 4.161862 2.969250 2.092596 1.105161 2.174541 15 H 2.126106 1.085684 2.176962 2.729313 4.160985 16 H 1.085531 2.147580 3.429768 4.681032 5.911112 17 H 2.065411 3.043168 3.429168 4.887990 5.551047 18 N 2.526690 3.705891 4.192868 5.646423 6.509793 19 O 3.525590 4.514522 4.688592 6.068883 6.766317 20 O 2.801069 4.124928 4.933185 6.374445 7.376811 21 H 3.508205 3.933406 3.412176 4.643538 4.859865 22 O 5.065216 4.841967 3.654112 4.173722 3.657915 23 H 6.177772 5.389234 3.961731 3.504559 2.192554 24 H 5.644342 4.795921 3.421261 2.867883 2.180123 11 12 13 14 15 11 H 0.000000 12 H 1.756695 0.000000 13 H 2.512678 2.518906 0.000000 14 H 3.074720 2.467846 1.749660 0.000000 15 H 4.351504 4.797590 2.427724 3.068986 0.000000 16 H 5.981229 6.785048 4.725312 5.018313 2.495447 17 H 5.410026 6.613658 5.292030 5.471702 3.967149 18 N 6.688564 7.513464 6.182423 5.850748 4.580271 19 O 7.033083 7.758466 6.767533 6.168795 5.456547 20 O 7.506703 8.359536 6.748744 6.588612 4.807839 21 H 4.984498 5.903320 5.489407 5.000779 5.017414 22 O 3.879710 4.526976 5.187152 4.493917 5.789869 23 H 2.487524 2.568075 4.362507 3.846257 5.999911 24 H 3.082421 2.467882 3.864845 2.704282 5.339651 16 17 18 19 20 16 H 0.000000 17 H 2.533628 0.000000 18 N 2.751170 2.088667 0.000000 19 O 3.910303 2.917935 1.227468 0.000000 20 O 2.528527 2.590699 1.216543 2.215583 0.000000 21 H 4.389654 2.541050 2.786577 2.511069 3.950968 22 O 6.117848 4.547792 5.074346 4.732981 6.244745 23 H 7.249185 6.214470 7.053113 6.960439 8.120658 24 H 6.693677 6.129580 6.518757 6.389873 7.569432 21 22 23 24 21 H 0.000000 22 O 2.405810 0.000000 23 H 4.701419 2.587884 0.000000 24 H 4.573278 2.863936 1.757482 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 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 3.200740 0.780226 0.250960 2 6 0 1.816854 1.306234 -0.062701 3 6 0 0.686331 0.298138 -0.147705 4 6 0 -0.588168 0.779225 -0.288959 5 6 0 -1.714893 -0.139737 -0.489144 6 6 0 -1.464095 -1.583731 -0.231147 7 6 0 -0.199901 -2.025049 -0.004854 8 6 0 0.896352 -1.101825 0.052341 9 6 0 2.263466 -1.583082 0.407328 10 6 0 3.384752 -0.690326 -0.155766 11 1 0 3.407035 -0.782185 -1.247842 12 1 0 4.345477 -1.060867 0.210800 13 1 0 2.378551 -2.631045 0.107697 14 1 0 2.315471 -1.588278 1.511253 15 1 0 -0.006667 -3.079261 0.168376 16 1 0 -2.313359 -2.255376 -0.308743 17 1 0 -1.948692 -0.090160 -1.572913 18 7 0 -3.032328 0.359356 0.155149 19 8 0 -2.973273 1.473069 0.667822 20 8 0 -3.983948 -0.383113 0.003042 21 1 0 -0.751570 1.844889 -0.441798 22 8 0 1.560714 2.479121 -0.244279 23 1 0 3.927416 1.432288 -0.241319 24 1 0 3.356058 0.901456 1.333645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4037191 0.4562065 0.3563710 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 865.5772851927 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.46D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572033/Gau-28454.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999982 0.004711 -0.000984 -0.003554 Ang= 0.69 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) = -667.102576823 A.U. after 16 cycles NFock= 16 Conv=0.29D-08 -V/T= 2.0093 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 0.001836098 -0.000509125 -0.000001301 2 6 -0.007570184 -0.002595998 -0.000111517 3 6 0.002545251 0.007307322 0.003670404 4 6 -0.002819690 -0.014744316 -0.001180215 5 6 0.006693927 -0.000656521 -0.006689948 6 6 -0.003977758 -0.000963439 0.005484831 7 6 -0.003983354 -0.000993714 -0.004754604 8 6 0.004292651 0.006063365 -0.001129458 9 6 0.000294338 -0.004189209 0.001143572 10 6 -0.000623670 0.001060177 -0.000539823 11 1 0.000037299 -0.000080398 0.000165829 12 1 -0.000089673 -0.000339805 -0.000236041 13 1 -0.000103133 0.000065894 -0.000575025 14 1 -0.000054852 0.000868052 0.000579739 15 1 0.000072169 -0.001052390 -0.000015317 16 1 0.000721520 0.002815420 -0.000069969 17 1 -0.001856941 0.000056472 0.001859313 18 7 -0.011483466 0.000125160 0.005896892 19 8 0.016956264 -0.004853486 0.001920099 20 8 -0.003917194 0.006442491 -0.000828043 21 1 0.000416017 0.005690926 -0.002367359 22 8 0.002891383 -0.000137777 -0.002056612 23 1 -0.000478008 0.000397204 -0.000082554 24 1 0.000201006 0.000223695 -0.000082895 ------------------------------------------------------------------- Cartesian Forces: Max 0.016956264 RMS 0.004132565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016434509 RMS 0.002269965 Search for a local minimum. Step number 5 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.80D-03 DEPred=-7.93D-03 R= 4.79D-01 Trust test= 4.79D-01 RLast= 8.83D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00249 0.00488 0.00636 0.00753 Eigenvalues --- 0.00817 0.01282 0.01346 0.01591 0.01735 Eigenvalues --- 0.02038 0.02557 0.02817 0.03193 0.03425 Eigenvalues --- 0.03781 0.04274 0.04991 0.05566 0.05920 Eigenvalues --- 0.06201 0.06731 0.08088 0.08197 0.09545 Eigenvalues --- 0.09596 0.10688 0.12312 0.15215 0.15707 Eigenvalues --- 0.15937 0.18024 0.19294 0.19877 0.20709 Eigenvalues --- 0.21533 0.22509 0.24029 0.24486 0.24890 Eigenvalues --- 0.26504 0.27192 0.27761 0.28343 0.28751 Eigenvalues --- 0.29954 0.30945 0.31195 0.31738 0.31887 Eigenvalues --- 0.31940 0.31983 0.32009 0.32030 0.32141 Eigenvalues --- 0.33155 0.33284 0.34166 0.35382 0.40769 Eigenvalues --- 0.45824 0.49800 0.52417 0.55103 0.75767 Eigenvalues --- 0.94780 RFO step: Lambda=-4.78471142D-03 EMin= 2.27475099D-03 Quartic linear search produced a step of -0.27757. Iteration 1 RMS(Cart)= 0.05796407 RMS(Int)= 0.00881856 Iteration 2 RMS(Cart)= 0.01016722 RMS(Int)= 0.00337172 Iteration 3 RMS(Cart)= 0.00023808 RMS(Int)= 0.00336426 Iteration 4 RMS(Cart)= 0.00000334 RMS(Int)= 0.00336426 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00336426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85980 0.00046 0.00078 -0.00234 -0.00154 2.85827 R2 2.90416 -0.00058 0.00264 -0.01281 -0.01019 2.89398 R3 2.06628 0.00024 -0.00135 0.00551 0.00416 2.07044 R4 2.07958 0.00023 -0.00094 0.00405 0.00311 2.08269 R5 2.86689 0.00456 -0.00389 0.01974 0.01589 2.88278 R6 2.29448 -0.00354 0.00490 -0.02582 -0.02092 2.27355 R7 2.58813 -0.00024 0.00106 -0.00204 -0.00088 2.58725 R8 2.70173 0.00119 -0.00185 0.00653 0.00468 2.70640 R9 2.77351 0.00452 0.00993 -0.01785 -0.00783 2.76567 R10 2.05772 -0.00124 -0.00226 0.00374 0.00147 2.05919 R11 2.81219 -0.00378 0.00626 -0.02744 -0.02114 2.79105 R12 2.09723 0.00084 -0.00216 0.00895 0.00679 2.10403 R13 2.92745 0.00665 -0.00215 0.04431 0.04216 2.96961 R14 2.56624 0.00356 -0.00097 0.00892 0.00783 2.57407 R15 2.05136 0.00046 -0.00075 0.00390 0.00315 2.05450 R16 2.71055 -0.00392 0.00670 -0.02850 -0.02190 2.68865 R17 2.05165 0.00010 -0.00081 0.00228 0.00147 2.05312 R18 2.81983 -0.00087 0.00164 -0.00876 -0.00715 2.81268 R19 2.91004 -0.00011 0.00150 -0.00630 -0.00483 2.90521 R20 2.07117 0.00007 -0.00104 0.00439 0.00335 2.07452 R21 2.08845 0.00069 -0.00117 0.00613 0.00496 2.09341 R22 2.07144 0.00010 -0.00088 0.00341 0.00254 2.07398 R23 2.06548 0.00018 -0.00122 0.00501 0.00379 2.06927 R24 2.31958 -0.01643 -0.01093 -0.00853 -0.01945 2.30013 R25 2.29893 -0.00423 -0.00408 0.01958 0.01550 2.31443 A1 1.96842 0.00077 -0.00146 0.00517 0.00354 1.97197 A2 1.88299 -0.00043 0.00021 -0.00115 -0.00086 1.88212 A3 1.86993 -0.00015 0.00039 -0.00078 -0.00036 1.86957 A4 1.95186 -0.00013 -0.00023 0.00017 -0.00004 1.95182 A5 1.92718 -0.00011 -0.00047 0.00272 0.00231 1.92949 A6 1.85818 -0.00001 0.00177 -0.00692 -0.00518 1.85301 A7 2.05115 -0.00065 -0.00029 0.00087 0.00046 2.05161 A8 2.16478 0.00001 -0.00238 0.01752 0.01517 2.17994 A9 2.06725 0.00064 0.00267 -0.01846 -0.01577 2.05148 A10 2.05536 0.00134 -0.00207 0.01729 0.01502 2.07039 A11 2.13337 -0.00138 0.00478 -0.02394 -0.01949 2.11388 A12 2.08874 0.00013 -0.00381 0.01355 0.00887 2.09761 A13 2.10427 0.00067 0.00180 0.00720 0.00407 2.10834 A14 2.09196 -0.00183 0.00244 -0.00140 -0.00326 2.08871 A15 2.06966 0.00182 -0.00027 0.02075 0.01607 2.08573 A16 2.04264 -0.00176 -0.00755 0.01223 0.00388 2.04652 A17 1.84103 -0.00046 0.00332 -0.01629 -0.01254 1.82848 A18 1.97623 0.00461 0.00652 0.02227 0.02939 2.00562 A19 1.82157 0.00203 0.00349 -0.00261 0.00107 1.82264 A20 1.96474 -0.00299 -0.01323 0.01896 0.00489 1.96963 A21 1.78503 -0.00143 0.01105 -0.05118 -0.03991 1.74511 A22 2.09568 0.00073 0.00241 0.00155 0.00330 2.09898 A23 2.04443 0.00004 -0.00091 -0.00063 -0.00136 2.04307 A24 2.14022 -0.00072 -0.00115 0.00068 -0.00026 2.13996 A25 2.10477 0.00121 -0.00007 0.00542 0.00443 2.10920 A26 2.10347 -0.00059 -0.00261 0.01037 0.00801 2.11148 A27 2.07442 -0.00062 0.00283 -0.01724 -0.01415 2.06027 A28 2.10879 -0.00076 0.00043 -0.00842 -0.00857 2.10022 A29 2.07566 0.00074 -0.00237 0.01559 0.01343 2.08909 A30 2.09684 0.00008 0.00235 -0.00723 -0.00439 2.09245 A31 1.97484 0.00085 -0.00231 0.01251 0.00991 1.98475 A32 1.91723 0.00033 -0.00426 0.01709 0.01284 1.93007 A33 1.85695 -0.00098 0.00466 -0.02309 -0.01836 1.83858 A34 1.95832 -0.00048 -0.00131 0.00454 0.00313 1.96145 A35 1.91104 0.00002 0.00114 -0.00420 -0.00294 1.90809 A36 1.83759 0.00018 0.00275 -0.01034 -0.00758 1.83001 A37 1.95065 0.00007 0.00266 -0.01030 -0.00772 1.94293 A38 1.92441 -0.00009 -0.00230 0.00696 0.00465 1.92906 A39 1.91865 0.00004 -0.00024 0.00389 0.00372 1.92237 A40 1.90765 -0.00006 -0.00199 0.00585 0.00387 1.91152 A41 1.89742 0.00007 0.00051 -0.00071 -0.00015 1.89727 A42 1.86277 -0.00005 0.00132 -0.00554 -0.00424 1.85853 A43 2.00988 0.00591 0.01216 0.00378 -0.00562 2.00426 A44 2.00051 0.00342 0.00347 -0.00477 -0.02289 1.97761 A45 2.27000 -0.00898 -0.01486 0.02701 -0.01066 2.25934 D1 0.43822 0.00063 -0.00674 0.04685 0.04020 0.47843 D2 -2.70780 0.00030 -0.00434 0.02949 0.02513 -2.68267 D3 2.60270 0.00068 -0.00786 0.04972 0.04192 2.64462 D4 -0.54332 0.00034 -0.00546 0.03236 0.02685 -0.51647 D5 -1.68590 0.00039 -0.00551 0.04077 0.03535 -1.65055 D6 1.45126 0.00005 -0.00311 0.02341 0.02028 1.47154 D7 -0.90018 -0.00012 0.00362 -0.02009 -0.01643 -0.91661 D8 1.22537 -0.00020 0.00127 -0.01479 -0.01354 1.21183 D9 -3.00878 -0.00029 0.00136 -0.01504 -0.01367 -3.02245 D10 -3.02622 -0.00003 0.00457 -0.02250 -0.01787 -3.04409 D11 -0.90067 -0.00012 0.00223 -0.01720 -0.01498 -0.91565 D12 1.14837 -0.00020 0.00232 -0.01746 -0.01511 1.13326 D13 1.19123 0.00014 0.00281 -0.01572 -0.01288 1.17835 D14 -2.96641 0.00005 0.00047 -0.01042 -0.00998 -2.97639 D15 -0.91736 -0.00003 0.00056 -0.01067 -0.01012 -0.92748 D16 3.02260 0.00052 -0.00654 0.04021 0.03377 3.05637 D17 -0.00386 -0.00044 0.00338 -0.03001 -0.02655 -0.03041 D18 -0.11482 0.00083 -0.00881 0.05648 0.04763 -0.06719 D19 -3.14127 -0.00012 0.00111 -0.01374 -0.01269 3.12922 D20 3.05249 0.00036 -0.02765 0.12475 0.09642 -3.13427 D21 0.11245 -0.00360 -0.10689 -0.03057 -0.13623 -0.02378 D22 -0.20118 0.00118 -0.03654 0.19052 0.15422 -0.04696 D23 -3.14123 -0.00277 -0.11578 0.03520 -0.07843 3.06353 D24 3.11655 0.00071 0.01148 -0.01091 0.00088 3.11743 D25 0.04106 -0.00025 0.00187 -0.00973 -0.00778 0.03328 D26 0.09223 -0.00034 0.02142 -0.08261 -0.06073 0.03150 D27 -2.98326 -0.00129 0.01181 -0.08142 -0.06939 -3.05266 D28 0.23039 -0.00128 0.02400 -0.17052 -0.14648 0.08391 D29 -1.78538 -0.00253 0.02156 -0.16263 -0.14120 -1.92658 D30 2.55986 -0.00270 0.00305 -0.10318 -0.09996 2.45990 D31 -3.11022 0.00222 0.10212 -0.01965 0.08358 -3.02663 D32 1.15720 0.00097 0.09968 -0.01175 0.08886 1.24606 D33 -0.78075 0.00080 0.08118 0.04769 0.13010 -0.65064 D34 -0.15412 0.00041 0.00388 0.04025 0.04433 -0.10978 D35 3.06639 -0.00014 -0.00186 0.01807 0.01610 3.08249 D36 1.87238 0.00031 0.00630 0.02473 0.03154 1.90393 D37 -1.19029 -0.00025 0.00057 0.00255 0.00331 -1.18698 D38 -2.48868 -0.00154 0.01518 -0.02815 -0.01218 -2.50086 D39 0.73183 -0.00210 0.00945 -0.05033 -0.04042 0.69141 D40 0.07078 -0.00105 -0.00372 -0.13775 -0.13952 -0.06874 D41 3.14019 0.00304 0.01479 0.19773 0.20999 -2.93301 D42 2.43688 -0.00203 -0.02149 -0.07678 -0.09620 2.34068 D43 -0.77690 0.00205 -0.00298 0.25870 0.25331 -0.52360 D44 -1.90139 -0.00164 -0.01726 -0.09949 -0.11405 -2.01543 D45 1.16802 0.00244 0.00126 0.23599 0.23546 1.40348 D46 0.05254 0.00070 -0.01727 0.06327 0.04605 0.09859 D47 -3.12441 0.00064 -0.00610 0.01445 0.00811 -3.11630 D48 3.11073 0.00132 -0.01119 0.08666 0.07586 -3.09659 D49 -0.06622 0.00127 -0.00002 0.03783 0.03793 -0.02830 D50 -0.01701 -0.00054 0.00580 -0.04733 -0.04154 -0.05855 D51 3.05768 0.00046 0.01545 -0.04767 -0.03219 3.02549 D52 -3.12382 -0.00048 -0.00520 0.00016 -0.00512 -3.12894 D53 -0.04913 0.00051 0.00445 -0.00018 0.00423 -0.04490 D54 -0.51079 0.00072 -0.00320 0.02903 0.02592 -0.48487 D55 -2.71426 0.00045 0.00350 -0.00011 0.00341 -2.71085 D56 1.58837 0.00059 -0.00005 0.01582 0.01582 1.60419 D57 2.69644 -0.00020 -0.01272 0.03026 0.01746 2.71390 D58 0.49297 -0.00047 -0.00601 0.00112 -0.00505 0.48792 D59 -1.48758 -0.00033 -0.00956 0.01705 0.00736 -1.48022 D60 0.94365 -0.00057 0.00151 -0.01907 -0.01766 0.92599 D61 -1.19152 -0.00046 0.00405 -0.02508 -0.02106 -1.21258 D62 3.06455 -0.00041 0.00329 -0.02128 -0.01804 3.04651 D63 3.12507 0.00017 -0.00700 0.01762 0.01055 3.13562 D64 0.98990 0.00027 -0.00447 0.01162 0.00715 0.99704 D65 -1.03722 0.00032 -0.00522 0.01541 0.01017 -1.02705 D66 -1.12440 0.00012 -0.00366 0.00491 0.00121 -1.12319 D67 3.02362 0.00022 -0.00113 -0.00109 -0.00220 3.02142 D68 0.99650 0.00027 -0.00189 0.00270 0.00083 0.99733 Item Value Threshold Converged? Maximum Force 0.016435 0.000450 NO RMS Force 0.002270 0.000300 NO Maximum Displacement 0.391818 0.001800 NO RMS Displacement 0.061928 0.001200 NO Predicted change in Energy=-3.978660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028627 0.108565 0.029598 2 6 0 -0.133566 0.052223 1.537432 3 6 0 1.166282 -0.013726 2.333171 4 6 0 1.101957 0.036795 3.699839 5 6 0 2.319929 -0.013607 4.509733 6 6 0 3.610471 -0.010215 3.791474 7 6 0 3.639709 -0.090749 2.432030 8 6 0 2.436553 -0.059110 1.673282 9 6 0 2.498118 0.001029 0.187366 10 6 0 1.243616 -0.554199 -0.506505 11 1 0 1.198742 -1.641946 -0.367571 12 1 0 1.333115 -0.382009 -1.584185 13 1 0 3.420716 -0.466958 -0.179975 14 1 0 2.607589 1.075688 -0.058213 15 1 0 4.582932 -0.112710 1.893282 16 1 0 4.513342 0.009475 4.396808 17 1 0 2.285131 -1.006150 5.013038 18 7 0 2.318594 0.929555 5.766677 19 8 0 1.336614 1.641160 5.870821 20 8 0 3.420727 1.042935 6.288644 21 1 0 0.135150 0.144824 4.190768 22 8 0 -1.164611 0.074733 2.157044 23 1 0 -0.932874 -0.348733 -0.387080 24 1 0 -0.061781 1.171871 -0.258394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512531 0.000000 3 C 2.597924 1.525502 0.000000 4 C 3.841099 2.490535 1.369114 0.000000 5 C 5.059867 3.854679 2.463397 1.463531 0.000000 6 C 5.235346 4.370631 2.846176 2.510627 1.476958 7 C 4.389544 3.880509 2.476600 2.839682 2.462645 8 C 2.967647 2.576114 1.432167 2.428432 2.839212 9 C 2.533949 2.958219 2.525566 3.779949 4.326063 10 C 1.531427 2.538121 2.891687 4.250021 5.158812 11 H 2.174504 2.876506 3.153754 4.401292 5.262760 12 H 2.167787 3.476234 3.938165 5.305633 6.184283 13 H 3.503301 3.981451 3.406434 4.547897 4.838452 14 H 2.809390 3.332790 2.997149 4.179615 4.704831 15 H 4.978832 4.732778 3.446274 3.924690 3.460754 16 H 6.301732 5.456337 3.932168 3.481962 2.196438 17 H 5.606313 4.364641 3.068944 2.052347 1.113404 18 N 6.252802 4.966821 3.742534 2.559109 1.571453 19 O 6.191333 4.844007 3.909300 2.709651 2.357482 20 O 7.207409 6.015690 4.673844 3.618138 2.343621 21 H 4.164549 2.668516 2.130501 1.089677 2.213617 22 O 2.411976 1.203112 2.339211 2.742077 4.205350 23 H 1.095630 2.122123 3.452312 4.581712 5.888278 24 H 1.102115 2.117487 3.103222 4.279053 5.460122 6 7 8 9 10 6 C 0.000000 7 C 1.362141 0.000000 8 C 2.422232 1.422773 0.000000 9 C 3.771876 2.519954 1.488406 0.000000 10 C 4.936653 3.819821 2.533710 1.537371 0.000000 11 H 5.077069 4.025208 2.864023 2.166956 1.097501 12 H 5.849982 4.640603 3.454408 2.154610 1.095013 13 H 4.002127 2.648029 2.137633 1.097788 2.203178 14 H 4.123717 2.937202 2.077280 1.107783 2.172077 15 H 2.135256 1.086463 2.158290 2.696208 4.135810 16 H 1.087195 2.152588 3.425690 4.666970 5.920415 17 H 2.059279 3.055232 3.474735 4.934257 5.635102 18 N 2.540382 3.729106 4.212749 5.658895 6.535282 19 O 3.495876 4.486540 4.660485 6.028331 6.745260 20 O 2.716797 4.025751 4.846098 6.257985 7.311956 21 H 3.501618 3.928179 3.416984 4.650970 4.876649 22 O 5.047770 4.815028 3.635977 4.159405 3.645492 23 H 6.181981 5.377960 3.960053 3.496288 2.189427 24 H 5.593227 4.746959 3.389449 2.850027 2.178288 11 12 13 14 15 11 H 0.000000 12 H 1.756601 0.000000 13 H 2.520507 2.517360 0.000000 14 H 3.076700 2.465310 1.748073 0.000000 15 H 4.347731 4.767244 2.403047 3.020365 0.000000 16 H 6.034325 6.785233 4.729457 4.961443 2.507472 17 H 5.525888 6.694718 5.343001 5.491413 3.976305 18 N 6.745048 7.531702 6.207059 5.833884 4.606162 19 O 7.050909 7.724657 6.737935 6.090039 5.425445 20 O 7.513388 8.268617 6.642500 6.398817 4.690996 21 H 5.010212 5.921381 5.502055 5.003328 5.012737 22 O 3.860843 4.521509 5.174969 4.487623 5.756645 23 H 2.493305 2.562981 4.360117 3.830406 5.973264 24 H 3.085191 2.473459 3.849636 2.678593 5.277615 16 17 18 19 20 16 H 0.000000 17 H 2.525105 0.000000 18 N 2.745907 2.077509 0.000000 19 O 3.863510 2.940021 1.217174 0.000000 20 O 2.416793 2.667489 1.224746 2.208161 0.000000 21 H 4.385127 2.573575 2.804767 2.550512 4.000338 22 O 6.104093 4.607139 5.088505 4.743622 6.247628 23 H 7.257766 6.320525 7.076354 6.947775 8.090481 24 H 6.629768 6.167639 6.482775 6.304206 7.416751 21 22 23 24 21 H 0.000000 22 O 2.414606 0.000000 23 H 4.726623 2.589516 0.000000 24 H 4.570410 2.873027 1.757156 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 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 3.185874 0.750311 0.328231 2 6 0 1.830495 1.299838 -0.057408 3 6 0 0.676862 0.309424 -0.181365 4 6 0 -0.579512 0.793642 -0.429419 5 6 0 -1.722140 -0.113120 -0.548204 6 6 0 -1.479461 -1.545520 -0.282233 7 6 0 -0.213026 -1.998990 -0.067904 8 6 0 0.880548 -1.093383 0.022954 9 6 0 2.229149 -1.594864 0.403935 10 6 0 3.382088 -0.708454 -0.094584 11 1 0 3.458268 -0.785663 -1.186712 12 1 0 4.322953 -1.095236 0.310663 13 1 0 2.349336 -2.644318 0.105040 14 1 0 2.233058 -1.612851 1.511566 15 1 0 -0.018578 -3.053728 0.105645 16 1 0 -2.341080 -2.207697 -0.315820 17 1 0 -2.004167 -0.074692 -1.624611 18 7 0 -3.053597 0.411149 0.101279 19 8 0 -2.952631 1.472545 0.688439 20 8 0 -3.919615 -0.449956 0.193556 21 1 0 -0.736900 1.868803 -0.510990 22 8 0 1.589704 2.461908 -0.255126 23 1 0 3.949430 1.406165 -0.104484 24 1 0 3.277941 0.851904 1.421785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3991674 0.4584724 0.3594752 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 866.5230287342 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 4.97D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572033/Gau-28454.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 -0.001905 0.000351 0.002159 Ang= -0.33 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) = -667.098313838 A.U. after 16 cycles NFock= 16 Conv=0.23D-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 -0.002934760 -0.000053991 -0.001543421 2 6 0.009672290 -0.001379122 -0.000453943 3 6 0.002930575 -0.001562103 -0.003759654 4 6 -0.003836038 0.008962308 -0.002355502 5 6 -0.001370865 -0.020701581 0.006699169 6 6 0.002251558 0.001504434 0.002606676 7 6 0.002055601 0.000537898 -0.000582957 8 6 -0.001245280 0.001293440 0.001718141 9 6 0.001159392 0.000539985 -0.001548059 10 6 0.001182073 -0.000227183 -0.001958761 11 1 -0.000026155 0.000758507 0.000587806 12 1 -0.000409199 -0.000223253 0.001006754 13 1 -0.001013569 -0.000113703 0.001118404 14 1 -0.000324541 -0.000328518 -0.000516989 15 1 0.000817579 -0.001033198 0.002139293 16 1 -0.000481220 0.001006802 -0.001615307 17 1 0.000095250 -0.001493333 -0.001078632 18 7 0.021799225 0.033143541 -0.027872297 19 8 -0.000045236 -0.011059507 0.014149477 20 8 -0.017769375 -0.008219927 0.009361548 21 1 0.000992572 -0.001553305 -0.001301113 22 8 -0.014654898 0.000020366 0.004185232 23 1 0.000521604 0.000770973 0.000704070 24 1 0.000633418 -0.000589530 0.000310066 ------------------------------------------------------------------- Cartesian Forces: Max 0.033143541 RMS 0.007586828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014715050 RMS 0.003537862 Search for a local minimum. Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 4.26D-03 DEPred=-3.98D-03 R=-1.07D+00 Trust test=-1.07D+00 RLast= 6.31D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00366 0.00503 0.00638 0.00776 Eigenvalues --- 0.01247 0.01275 0.01427 0.01674 0.01969 Eigenvalues --- 0.02541 0.02811 0.03060 0.03299 0.03452 Eigenvalues --- 0.04236 0.04990 0.05523 0.05674 0.05942 Eigenvalues --- 0.06641 0.06822 0.08070 0.08148 0.09593 Eigenvalues --- 0.09687 0.10797 0.12325 0.15632 0.15813 Eigenvalues --- 0.15980 0.18465 0.19877 0.20200 0.20852 Eigenvalues --- 0.21591 0.22529 0.23897 0.24556 0.24899 Eigenvalues --- 0.25557 0.26877 0.27645 0.28327 0.28817 Eigenvalues --- 0.29422 0.30109 0.31019 0.31725 0.31888 Eigenvalues --- 0.31942 0.31978 0.32004 0.32029 0.32089 Eigenvalues --- 0.32785 0.33179 0.33294 0.34547 0.36642 Eigenvalues --- 0.44541 0.49921 0.52405 0.55067 0.75788 Eigenvalues --- 0.95344 RFO step: Lambda=-6.23450275D-03 EMin= 2.26855625D-03 Quartic linear search produced a step of -0.70300. Iteration 1 RMS(Cart)= 0.04665745 RMS(Int)= 0.00708727 Iteration 2 RMS(Cart)= 0.00642946 RMS(Int)= 0.00269624 Iteration 3 RMS(Cart)= 0.00009174 RMS(Int)= 0.00269490 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00269490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85827 0.00084 0.00108 0.00060 0.00162 2.85989 R2 2.89398 0.00160 0.00716 -0.00829 -0.00125 2.89272 R3 2.07044 -0.00102 -0.00293 0.00261 -0.00032 2.07012 R4 2.08269 -0.00067 -0.00219 0.00218 -0.00001 2.08269 R5 2.88278 0.00255 -0.01117 0.02320 0.01206 2.89484 R6 2.27355 0.01472 0.01471 -0.01493 -0.00022 2.27334 R7 2.58725 -0.00156 0.00062 -0.00087 -0.00024 2.58701 R8 2.70640 0.00024 -0.00329 0.00611 0.00302 2.70942 R9 2.76567 0.00395 0.00551 0.01611 0.02154 2.78722 R10 2.05919 -0.00162 -0.00104 -0.00412 -0.00516 2.05403 R11 2.79105 0.00003 0.01486 -0.02406 -0.00929 2.78176 R12 2.10403 0.00084 -0.00478 0.00765 0.00287 2.10690 R13 2.96961 0.00483 -0.02964 0.05969 0.03005 2.99967 R14 2.57407 0.00016 -0.00550 0.01188 0.00638 2.58045 R15 2.05450 -0.00128 -0.00221 0.00234 0.00013 2.05463 R16 2.68865 0.00450 0.01539 -0.01818 -0.00271 2.68594 R17 2.05312 -0.00033 -0.00103 0.00071 -0.00033 2.05279 R18 2.81268 0.00096 0.00502 -0.00669 -0.00160 2.81108 R19 2.90521 0.00098 0.00339 -0.00262 0.00077 2.90598 R20 2.07452 -0.00118 -0.00236 0.00151 -0.00084 2.07368 R21 2.09341 -0.00024 -0.00348 0.00526 0.00177 2.09518 R22 2.07398 -0.00068 -0.00178 0.00135 -0.00043 2.07355 R23 2.06927 -0.00106 -0.00266 0.00216 -0.00050 2.06877 R24 2.30013 -0.00522 0.01368 -0.06439 -0.05071 2.24941 R25 2.31443 -0.01276 -0.01090 0.00319 -0.00771 2.30673 A1 1.97197 0.00007 -0.00249 0.00356 0.00107 1.97304 A2 1.88212 -0.00056 0.00061 -0.00398 -0.00337 1.87875 A3 1.86957 0.00028 0.00025 0.00158 0.00184 1.87141 A4 1.95182 0.00059 0.00003 0.00038 0.00040 1.95223 A5 1.92949 -0.00048 -0.00162 0.00194 0.00031 1.92980 A6 1.85301 0.00010 0.00364 -0.00399 -0.00035 1.85266 A7 2.05161 -0.00256 -0.00032 -0.00567 -0.00585 2.04576 A8 2.17994 -0.00320 -0.01066 0.00917 -0.00156 2.17839 A9 2.05148 0.00576 0.01109 -0.00385 0.00717 2.05865 A10 2.07039 -0.00235 -0.01056 0.01339 0.00242 2.07280 A11 2.11388 0.00358 0.01370 -0.01475 -0.00097 2.11292 A12 2.09761 -0.00121 -0.00623 0.00516 -0.00028 2.09733 A13 2.10834 0.00052 -0.00286 0.00438 0.00543 2.11376 A14 2.08871 -0.00099 0.00229 -0.02390 -0.01869 2.07002 A15 2.08573 0.00051 -0.01130 0.01193 0.00363 2.08936 A16 2.04652 0.00101 -0.00273 -0.00858 -0.01057 2.03595 A17 1.82848 0.00026 0.00882 -0.00325 0.00534 1.83382 A18 2.00562 -0.00199 -0.02066 0.03872 0.01750 2.02312 A19 1.82264 0.00004 -0.00075 0.02628 0.02548 1.84812 A20 1.96963 -0.00066 -0.00344 -0.02669 -0.02973 1.93990 A21 1.74511 0.00191 0.02806 -0.02867 -0.00059 1.74453 A22 2.09898 -0.00146 -0.00232 0.00703 0.00515 2.10413 A23 2.04307 0.00179 0.00096 0.00064 0.00123 2.04430 A24 2.13996 -0.00032 0.00018 -0.00512 -0.00532 2.13464 A25 2.10920 0.00005 -0.00311 0.00639 0.00422 2.11342 A26 2.11148 -0.00227 -0.00563 0.00068 -0.00520 2.10628 A27 2.06027 0.00226 0.00995 -0.00882 0.00086 2.06113 A28 2.10022 0.00097 0.00603 -0.01092 -0.00444 2.09578 A29 2.08909 -0.00213 -0.00944 0.01312 0.00335 2.09244 A30 2.09245 0.00118 0.00309 0.00015 0.00240 2.09485 A31 1.98475 0.00002 -0.00697 0.01128 0.00456 1.98931 A32 1.93007 -0.00060 -0.00903 0.01236 0.00336 1.93344 A33 1.83858 0.00060 0.01291 -0.02023 -0.00740 1.83118 A34 1.96145 0.00031 -0.00220 0.00023 -0.00196 1.95949 A35 1.90809 -0.00055 0.00207 -0.00339 -0.00131 1.90678 A36 1.83001 0.00025 0.00533 -0.00324 0.00207 1.83208 A37 1.94293 0.00127 0.00543 -0.00335 0.00214 1.94507 A38 1.92906 -0.00065 -0.00327 -0.00144 -0.00473 1.92432 A39 1.92237 -0.00037 -0.00261 0.00512 0.00248 1.92485 A40 1.91152 -0.00035 -0.00272 0.00005 -0.00270 1.90882 A41 1.89727 -0.00031 0.00011 0.00242 0.00249 1.89976 A42 1.85853 0.00037 0.00298 -0.00269 0.00031 1.85885 A43 2.00426 0.00804 0.00395 0.05683 0.04300 2.04726 A44 1.97761 0.00982 0.01610 0.02890 0.02720 2.00482 A45 2.25934 -0.00991 0.00749 -0.02837 -0.03891 2.22043 D1 0.47843 -0.00031 -0.02826 0.05164 0.02335 0.50177 D2 -2.68267 -0.00010 -0.01767 0.02980 0.01215 -2.67052 D3 2.64462 0.00008 -0.02947 0.05162 0.02213 2.66675 D4 -0.51647 0.00029 -0.01888 0.02979 0.01093 -0.50554 D5 -1.65055 0.00006 -0.02485 0.04588 0.02100 -1.62955 D6 1.47154 0.00027 -0.01425 0.02404 0.00981 1.48134 D7 -0.91661 -0.00025 0.01155 -0.01853 -0.00696 -0.92358 D8 1.21183 -0.00028 0.00952 -0.02175 -0.01222 1.19961 D9 -3.02245 -0.00045 0.00961 -0.02280 -0.01320 -3.03565 D10 -3.04409 -0.00001 0.01257 -0.01621 -0.00364 -3.04773 D11 -0.91565 -0.00004 0.01053 -0.01944 -0.00890 -0.92455 D12 1.13326 -0.00021 0.01062 -0.02048 -0.00987 1.12339 D13 1.17835 -0.00019 0.00905 -0.01272 -0.00366 1.17469 D14 -2.97639 -0.00022 0.00702 -0.01594 -0.00892 -2.98531 D15 -0.92748 -0.00039 0.00711 -0.01699 -0.00989 -0.93738 D16 3.05637 0.00008 -0.02374 0.04082 0.01695 3.07332 D17 -0.03041 -0.00025 0.01867 -0.03883 -0.02036 -0.05078 D18 -0.06719 -0.00003 -0.03348 0.06086 0.02745 -0.03974 D19 3.12922 -0.00035 0.00892 -0.01879 -0.00987 3.11935 D20 -3.13427 -0.00190 -0.06778 0.04532 -0.02196 3.12696 D21 -0.02378 -0.00010 0.09577 -0.23897 -0.14317 -0.16696 D22 -0.04696 -0.00142 -0.10841 0.12356 0.01500 -0.03197 D23 3.06353 0.00038 0.05514 -0.16073 -0.10622 2.95730 D24 3.11743 0.00061 -0.00062 0.03979 0.03921 -3.12655 D25 0.03328 0.00017 0.00547 -0.00733 -0.00176 0.03152 D26 0.03150 0.00031 0.04269 -0.04134 0.00129 0.03278 D27 -3.05266 -0.00013 0.04878 -0.08846 -0.03968 -3.09234 D28 0.08391 0.00205 0.10298 -0.11858 -0.01572 0.06818 D29 -1.92658 0.00129 0.09926 -0.14447 -0.04546 -1.97204 D30 2.45990 -0.00026 0.07027 -0.12546 -0.05571 2.40419 D31 -3.02663 0.00028 -0.05876 0.16586 0.10721 -2.91942 D32 1.24606 -0.00048 -0.06247 0.13997 0.07748 1.32354 D33 -0.65064 -0.00203 -0.09146 0.15898 0.06722 -0.58342 D34 -0.10978 -0.00139 -0.03117 0.03099 -0.00029 -0.11007 D35 3.08249 -0.00141 -0.01132 -0.02396 -0.03530 3.04719 D36 1.90393 -0.00051 -0.02218 0.04060 0.01834 1.92226 D37 -1.18698 -0.00053 -0.00233 -0.01435 -0.01667 -1.20366 D38 -2.50086 0.00145 0.00857 0.01040 0.01838 -2.48248 D39 0.69141 0.00144 0.02841 -0.04455 -0.01663 0.67479 D40 -0.06874 0.01241 0.09808 0.13993 0.23730 0.16856 D41 -2.93301 -0.01124 -0.14762 -0.03851 -0.18509 -3.11810 D42 2.34068 0.01096 0.06763 0.13964 0.20638 2.54706 D43 -0.52360 -0.01269 -0.17808 -0.03881 -0.21600 -0.73960 D44 -2.01543 0.01176 0.08018 0.14560 0.22473 -1.79070 D45 1.40348 -0.01188 -0.16553 -0.03285 -0.19766 1.20582 D46 0.09859 0.00029 -0.03237 0.05008 0.01752 0.11611 D47 -3.11630 0.00089 -0.00570 0.02113 0.01562 -3.10069 D48 -3.09659 0.00037 -0.05333 0.10837 0.05460 -3.04199 D49 -0.02830 0.00097 -0.02666 0.07942 0.05270 0.02440 D50 -0.05855 0.00021 0.02920 -0.04694 -0.01764 -0.07618 D51 3.02549 0.00053 0.02263 0.00069 0.02342 3.04891 D52 -3.12894 -0.00019 0.00360 -0.01919 -0.01553 3.13872 D53 -0.04490 0.00013 -0.00298 0.02845 0.02553 -0.01937 D54 -0.48487 0.00036 -0.01822 0.03795 0.01964 -0.46524 D55 -2.71085 0.00043 -0.00240 0.01807 0.01573 -2.69512 D56 1.60419 0.00010 -0.01112 0.02677 0.01568 1.61987 D57 2.71390 -0.00006 -0.01228 -0.00859 -0.02108 2.69282 D58 0.48792 0.00001 0.00355 -0.02847 -0.02499 0.46293 D59 -1.48022 -0.00032 -0.00517 -0.01976 -0.02504 -1.50526 D60 0.92599 0.00013 0.01241 -0.02818 -0.01573 0.91026 D61 -1.21258 0.00034 0.01481 -0.02415 -0.00931 -1.22189 D62 3.04651 0.00027 0.01268 -0.02232 -0.00958 3.03692 D63 3.13562 -0.00042 -0.00742 -0.00149 -0.00892 3.12670 D64 0.99704 -0.00021 -0.00502 0.00254 -0.00250 0.99454 D65 -1.02705 -0.00028 -0.00715 0.00438 -0.00278 -1.02983 D66 -1.12319 -0.00027 -0.00085 -0.00748 -0.00836 -1.13155 D67 3.02142 -0.00006 0.00154 -0.00345 -0.00194 3.01948 D68 0.99733 -0.00013 -0.00058 -0.00161 -0.00222 0.99511 Item Value Threshold Converged? Maximum Force 0.014715 0.000450 NO RMS Force 0.003538 0.000300 NO Maximum Displacement 0.302828 0.001800 NO RMS Displacement 0.047576 0.001200 NO Predicted change in Energy=-5.533029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031446 0.096467 0.013343 2 6 0 -0.143351 0.043955 1.521672 3 6 0 1.163431 0.011423 2.320378 4 6 0 1.100899 0.045610 3.687507 5 6 0 2.325755 -0.001718 4.507818 6 6 0 3.606742 0.002877 3.782588 7 6 0 3.633317 -0.080245 2.419865 8 6 0 2.434322 -0.032121 1.658092 9 6 0 2.497104 -0.005632 0.172094 10 6 0 1.242085 -0.567276 -0.516562 11 1 0 1.197241 -1.652706 -0.362153 12 1 0 1.330907 -0.410156 -1.596327 13 1 0 3.417494 -0.483064 -0.187214 14 1 0 2.609205 1.065865 -0.089810 15 1 0 4.578158 -0.115158 1.885001 16 1 0 4.513998 0.059477 4.379098 17 1 0 2.280164 -0.980010 5.040661 18 7 0 2.367383 0.985640 5.750029 19 8 0 1.358988 1.552259 6.031070 20 8 0 3.399735 0.949155 6.400372 21 1 0 0.143998 0.252722 4.159632 22 8 0 -1.178548 0.056382 2.134384 23 1 0 -0.934427 -0.363389 -0.402822 24 1 0 -0.065327 1.158384 -0.279633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513386 0.000000 3 C 2.599495 1.531884 0.000000 4 C 3.845033 2.497799 1.368985 0.000000 5 C 5.076056 3.875001 2.477107 1.474931 0.000000 6 C 5.239502 4.379112 2.847437 2.508010 1.472042 7 C 4.387832 3.883992 2.473587 2.834766 2.464839 8 C 2.966774 2.582401 1.433765 2.429524 2.851955 9 C 2.535586 2.965775 2.528656 3.782876 4.339110 10 C 1.530763 2.539180 2.896430 4.250854 5.170937 11 H 2.170317 2.867863 3.156967 4.392414 5.264591 12 H 2.168804 3.478732 3.942887 5.308440 6.198155 13 H 3.503037 3.984678 3.407835 4.545281 4.844266 14 H 2.814856 3.349289 3.001852 4.193333 4.728452 15 H 4.979592 4.738140 3.444696 3.919975 3.459098 16 H 6.302559 5.464066 3.932802 3.482490 2.192880 17 H 5.637045 4.393770 3.103219 2.067266 1.114924 18 N 6.281288 5.006951 3.763124 2.596466 1.587355 19 O 6.345524 4.986649 4.022643 2.798015 2.381130 20 O 7.300289 6.097094 4.746235 3.668880 2.374732 21 H 4.152940 2.661763 2.116678 1.086948 2.223968 22 O 2.411694 1.202998 2.349784 2.758294 4.232812 23 H 1.095461 2.120238 3.457935 4.587006 5.905419 24 H 1.102112 2.119608 3.096033 4.282119 5.475654 6 7 8 9 10 6 C 0.000000 7 C 1.365514 0.000000 8 C 2.426784 1.421339 0.000000 9 C 3.777173 2.519727 1.487560 0.000000 10 C 4.939572 3.818088 2.537112 1.537779 0.000000 11 H 5.072034 4.018298 2.870200 2.165159 1.097274 12 H 5.855148 4.641092 3.457120 2.156610 1.094746 13 H 4.003909 2.646830 2.138956 1.097343 2.201810 14 H 4.137692 2.942931 2.071550 1.108723 2.172161 15 H 2.135045 1.086289 2.157410 2.697560 4.135371 16 H 1.087263 2.152606 3.425977 4.665938 5.921631 17 H 2.075722 3.083694 3.516253 4.969851 5.668394 18 N 2.524412 3.718695 4.217140 5.666817 6.553473 19 O 3.536757 4.569294 4.773840 6.168463 6.883138 20 O 2.791251 4.118089 4.938030 6.365360 7.402634 21 H 3.492160 3.913183 3.403589 4.637275 4.872882 22 O 5.061466 4.822262 3.645204 4.167115 3.643615 23 H 6.186600 5.376990 3.963026 3.497703 2.188998 24 H 5.596510 4.743570 3.379397 2.850446 2.177927 11 12 13 14 15 11 H 0.000000 12 H 1.756412 0.000000 13 H 2.515589 2.518881 0.000000 14 H 3.075457 2.466227 1.749857 0.000000 15 H 4.341008 4.769833 2.403450 3.028444 0.000000 16 H 6.034227 6.786628 4.727354 4.961068 2.501026 17 H 5.551184 6.728702 5.373189 5.533137 3.998366 18 N 6.759354 7.549270 6.205698 5.845395 4.586690 19 O 7.153409 7.875853 6.859085 6.266163 5.507561 20 O 7.573136 8.371079 6.741502 6.539191 4.786441 21 H 5.018616 5.914324 5.491105 4.979579 4.997105 22 O 3.846824 4.520313 5.177299 4.507014 5.764658 23 H 2.491586 2.560934 4.358902 3.833807 5.973638 24 H 3.082712 2.478603 3.851355 2.682856 5.279157 16 17 18 19 20 16 H 0.000000 17 H 2.551119 0.000000 18 N 2.710200 2.091552 0.000000 19 O 3.861541 2.870864 1.190337 0.000000 20 O 2.473592 2.612265 1.220667 2.159808 0.000000 21 H 4.379773 2.618978 2.830190 2.582107 4.013198 22 O 6.119136 4.635002 5.148789 4.884762 6.321105 23 H 7.261605 6.351797 7.111920 7.093971 8.172587 24 H 6.624317 6.195126 6.504209 6.481418 7.528140 21 22 23 24 21 H 0.000000 22 O 2.426789 0.000000 23 H 4.728486 2.583257 0.000000 24 H 4.535538 2.877698 1.756788 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 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 3.210572 0.758372 0.317045 2 6 0 1.851422 1.311428 -0.053328 3 6 0 0.691336 0.315306 -0.146117 4 6 0 -0.567060 0.791356 -0.398972 5 6 0 -1.718282 -0.123057 -0.517111 6 6 0 -1.457599 -1.549231 -0.262204 7 6 0 -0.183363 -1.996893 -0.060829 8 6 0 0.904875 -1.089104 0.048088 9 6 0 2.263528 -1.592743 0.384602 10 6 0 3.405568 -0.695440 -0.120727 11 1 0 3.461034 -0.758552 -1.214779 12 1 0 4.355384 -1.082838 0.261689 13 1 0 2.382044 -2.635972 0.065558 14 1 0 2.288788 -1.627429 1.492494 15 1 0 0.015380 -3.054168 0.089815 16 1 0 -2.315581 -2.217056 -0.258025 17 1 0 -2.033125 -0.056340 -1.584574 18 7 0 -3.056248 0.350539 0.193699 19 8 0 -3.088655 1.465650 0.608885 20 8 0 -3.988907 -0.432063 0.105892 21 1 0 -0.732807 1.865194 -0.369696 22 8 0 1.613212 2.474248 -0.249061 23 1 0 3.967909 1.420092 -0.117240 24 1 0 3.313536 0.850650 1.410449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4121435 0.4474105 0.3518661 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 863.6773003757 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.13D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/572033/Gau-28454.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 -0.002464 0.001369 -0.000461 Ang= -0.33 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 -0.000671 0.001081 -0.002601 Ang= -0.33 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) = -667.101267731 A.U. after 15 cycles NFock= 15 Conv=0.45D-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 -0.003635948 -0.000376763 -0.001331754 2 6 0.011909231 0.002719114 -0.000575164 3 6 0.001078281 -0.005335788 -0.004310653 4 6 0.001713025 0.021437257 -0.000969721 5 6 -0.000401220 -0.007285452 -0.002382304 6 6 0.003570103 0.001154556 -0.002793950 7 6 0.004186851 0.002095242 0.001999591 8 6 -0.002264298 -0.007202706 0.002589826 9 6 0.000637811 0.004218094 -0.001897303 10 6 0.001095437 -0.000989051 -0.000635457 11 1 0.000138286 0.000475343 0.000353933 12 1 -0.000237197 0.000073599 0.000971979 13 1 -0.000544811 0.000088012 0.001530473 14 1 -0.000110408 -0.000795181 -0.001429971 15 1 0.000767785 0.000017241 0.001647855 16 1 -0.000256250 -0.001398506 -0.000871228 17 1 0.000670820 0.002786660 0.000928343 18 7 0.021975930 -0.020584417 0.013610288 19 8 -0.029790799 0.016803971 -0.002469230 20 8 0.002588097 -0.000021726 -0.011919055 21 1 -0.001467249 -0.007292358 0.002157402 22 8 -0.012853358 -0.000783124 0.004830195 23 1 0.000578569 0.000669020 0.000371715 24 1 0.000651313 -0.000473038 0.000594191 ------------------------------------------------------------------- Cartesian Forces: Max 0.029790799 RMS 0.007032373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032653036 RMS 0.003728101 Search for a local minimum. Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 5 DE= 1.31D-03 DEPred=-5.53D-03 R=-2.37D-01 Trust test=-2.37D-01 RLast= 7.05D-01 DXMaxT set to 2.12D-01 ITU= -1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56971. Iteration 1 RMS(Cart)= 0.02956870 RMS(Int)= 0.00125816 Iteration 2 RMS(Cart)= 0.00146979 RMS(Int)= 0.00070235 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00070235 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85989 0.00025 -0.00005 0.00000 -0.00003 2.85986 R2 2.89272 0.00179 0.00652 0.00000 0.00665 2.89937 R3 2.07012 -0.00090 -0.00219 0.00000 -0.00219 2.06793 R4 2.08269 -0.00063 -0.00177 0.00000 -0.00177 2.08092 R5 2.89484 -0.00103 -0.01593 0.00000 -0.01604 2.87881 R6 2.27334 0.01351 0.01204 0.00000 0.01204 2.28538 R7 2.58701 -0.00169 0.00064 0.00000 0.00020 2.58721 R8 2.70942 0.00032 -0.00438 0.00000 -0.00453 2.70489 R9 2.78722 -0.00279 -0.00781 0.00000 -0.00820 2.77902 R10 2.05403 0.00084 0.00210 0.00000 0.00210 2.05613 R11 2.78176 0.00335 0.01734 0.00000 0.01736 2.79912 R12 2.10690 -0.00203 -0.00551 0.00000 -0.00551 2.10139 R13 2.99967 -0.00311 -0.04114 0.00000 -0.04114 2.95853 R14 2.58045 -0.00283 -0.00809 0.00000 -0.00766 2.57279 R15 2.05463 -0.00076 -0.00186 0.00000 -0.00186 2.05276 R16 2.68594 0.00454 0.01402 0.00000 0.01441 2.70036 R17 2.05279 -0.00014 -0.00065 0.00000 -0.00065 2.05214 R18 2.81108 0.00120 0.00498 0.00000 0.00497 2.81605 R19 2.90598 0.00085 0.00231 0.00000 0.00241 2.90839 R20 2.07368 -0.00100 -0.00143 0.00000 -0.00143 2.07225 R21 2.09518 -0.00044 -0.00383 0.00000 -0.00383 2.09135 R22 2.07355 -0.00043 -0.00120 0.00000 -0.00120 2.07235 R23 2.06877 -0.00097 -0.00187 0.00000 -0.00187 2.06690 R24 2.24941 0.03265 0.03997 0.00000 0.03997 2.28939 R25 2.30673 -0.00416 -0.00444 0.00000 -0.00444 2.30229 A1 1.97304 -0.00043 -0.00263 0.00000 -0.00248 1.97057 A2 1.87875 -0.00011 0.00241 0.00000 0.00235 1.88110 A3 1.87141 0.00020 -0.00084 0.00000 -0.00087 1.87053 A4 1.95223 0.00063 -0.00021 0.00000 -0.00022 1.95201 A5 1.92980 -0.00035 -0.00149 0.00000 -0.00156 1.92824 A6 1.85266 0.00008 0.00315 0.00000 0.00317 1.85583 A7 2.04576 -0.00152 0.00307 0.00000 0.00297 2.04873 A8 2.17839 -0.00191 -0.00775 0.00000 -0.00767 2.17072 A9 2.05865 0.00345 0.00490 0.00000 0.00498 2.06363 A10 2.07280 -0.00315 -0.00994 0.00000 -0.00902 2.06378 A11 2.11292 0.00354 0.01165 0.00000 0.01212 2.12504 A12 2.09733 -0.00039 -0.00490 0.00000 -0.00528 2.09205 A13 2.11376 -0.00047 -0.00541 0.00000 -0.00220 2.11157 A14 2.07002 0.00184 0.01250 0.00000 0.01755 2.08756 A15 2.08936 -0.00075 -0.01122 0.00000 -0.00629 2.08306 A16 2.03595 0.00209 0.00381 0.00000 0.00324 2.03919 A17 1.83382 0.00192 0.00411 0.00000 0.00413 1.83795 A18 2.02312 -0.00625 -0.02671 0.00000 -0.02663 1.99649 A19 1.84812 -0.00098 -0.01513 0.00000 -0.01513 1.83298 A20 1.93990 0.00336 0.01415 0.00000 0.01469 1.95459 A21 1.74453 -0.00013 0.02307 0.00000 0.02294 1.76746 A22 2.10413 -0.00087 -0.00481 0.00000 -0.00454 2.09959 A23 2.04430 0.00107 0.00008 0.00000 0.00016 2.04446 A24 2.13464 -0.00021 0.00318 0.00000 0.00326 2.13791 A25 2.11342 -0.00178 -0.00492 0.00000 -0.00436 2.10906 A26 2.10628 -0.00095 -0.00160 0.00000 -0.00180 2.10448 A27 2.06113 0.00275 0.00757 0.00000 0.00736 2.06849 A28 2.09578 0.00130 0.00741 0.00000 0.00765 2.10343 A29 2.09244 -0.00211 -0.00956 0.00000 -0.00969 2.08275 A30 2.09485 0.00079 0.00114 0.00000 0.00128 2.09612 A31 1.98931 -0.00077 -0.00824 0.00000 -0.00816 1.98116 A32 1.93344 -0.00097 -0.00923 0.00000 -0.00924 1.92420 A33 1.83118 0.00168 0.01468 0.00000 0.01467 1.84585 A34 1.95949 0.00100 -0.00067 0.00000 -0.00056 1.95893 A35 1.90678 -0.00074 0.00243 0.00000 0.00235 1.90913 A36 1.83208 -0.00011 0.00314 0.00000 0.00312 1.83520 A37 1.94507 0.00108 0.00318 0.00000 0.00328 1.94835 A38 1.92432 -0.00036 0.00005 0.00000 0.00005 1.92437 A39 1.92485 -0.00037 -0.00353 0.00000 -0.00360 1.92125 A40 1.90882 -0.00023 -0.00067 0.00000 -0.00068 1.90814 A41 1.89976 -0.00051 -0.00133 0.00000 -0.00138 1.89838 A42 1.85885 0.00034 0.00224 0.00000 0.00225 1.86110 A43 2.04726 -0.00553 -0.02129 0.00000 -0.02111 2.02615 A44 2.00482 -0.00633 -0.00246 0.00000 -0.00227 2.00255 A45 2.22043 0.01297 0.02824 0.00000 0.02843 2.24886 D1 0.50177 -0.00083 -0.03620 0.00000 -0.03628 0.46549 D2 -2.67052 -0.00009 -0.02124 0.00000 -0.02127 -2.69179 D3 2.66675 -0.00039 -0.03649 0.00000 -0.03652 2.63023 D4 -0.50554 0.00034 -0.02153 0.00000 -0.02151 -0.52705 D5 -1.62955 -0.00025 -0.03210 0.00000 -0.03216 -1.66171 D6 1.48134 0.00048 -0.01714 0.00000 -0.01715 1.46420 D7 -0.92358 -0.00028 0.01333 0.00000 0.01330 -0.91028 D8 1.19961 -0.00008 0.01467 0.00000 0.01469 1.21430 D9 -3.03565 -0.00011 0.01531 0.00000 0.01530 -3.02034 D10 -3.04773 -0.00029 0.01226 0.00000 0.01221 -3.03552 D11 -0.92455 -0.00009 0.01360 0.00000 0.01360 -0.91095 D12 1.12339 -0.00012 0.01423 0.00000 0.01421 1.13760 D13 1.17469 -0.00056 0.00942 0.00000 0.00940 1.18409 D14 -2.98531 -0.00037 0.01077 0.00000 0.01079 -2.97452 D15 -0.93738 -0.00039 0.01140 0.00000 0.01141 -0.92597 D16 3.07332 -0.00015 -0.02890 0.00000 -0.02897 3.04436 D17 -0.05078 0.00013 0.02673 0.00000 0.02671 -0.02407 D18 -0.03974 -0.00075 -0.04277 0.00000 -0.04281 -0.08254 D19 3.11935 -0.00046 0.01285 0.00000 0.01287 3.13222 D20 3.12696 -0.00133 -0.04242 0.00000 -0.04205 3.08491 D21 -0.16696 0.00327 0.15918 0.00000 0.15840 -0.00856 D22 -0.03197 -0.00157 -0.09640 0.00000 -0.09645 -0.12842 D23 2.95730 0.00303 0.10520 0.00000 0.10399 3.06130 D24 -3.12655 -0.00059 -0.02284 0.00000 -0.02301 3.13363 D25 0.03152 0.00049 0.00543 0.00000 0.00538 0.03690 D26 0.03278 -0.00027 0.03386 0.00000 0.03358 0.06637 D27 -3.09234 0.00080 0.06214 0.00000 0.06197 -3.03036 D28 0.06818 0.00269 0.09241 0.00000 0.09238 0.16057 D29 -1.97204 0.00142 0.10634 0.00000 0.10661 -1.86542 D30 2.40419 0.00325 0.08869 0.00000 0.08890 2.49309 D31 -2.91942 -0.00218 -0.10870 0.00000 -0.10961 -3.02903 D32 1.32354 -0.00346 -0.09477 0.00000 -0.09538 1.22817 D33 -0.58342 -0.00163 -0.11242 0.00000 -0.11309 -0.69651 D34 -0.11007 -0.00207 -0.02509 0.00000 -0.02515 -0.13522 D35 3.04719 -0.00157 0.01094 0.00000 0.01108 3.05827 D36 1.92226 0.00084 -0.02842 0.00000 -0.02876 1.89350 D37 -1.20366 0.00134 0.00761 0.00000 0.00747 -1.19619 D38 -2.48248 0.00161 -0.00353 0.00000 -0.00375 -2.48622 D39 0.67479 0.00211 0.03250 0.00000 0.03248 0.70727 D40 0.16856 -0.00393 -0.05570 0.00000 -0.05553 0.11303 D41 -3.11810 0.00472 -0.01418 0.00000 -0.01402 -3.13212 D42 2.54706 -0.00366 -0.06277 0.00000 -0.06276 2.48431 D43 -0.73960 0.00499 -0.02125 0.00000 -0.02125 -0.76085 D44 -1.79070 -0.00369 -0.06306 0.00000 -0.06323 -1.85393 D45 1.20582 0.00496 -0.02154 0.00000 -0.02173 1.18410 D46 0.11611 0.00006 -0.03621 0.00000 -0.03609 0.08001 D47 -3.10069 0.00043 -0.01352 0.00000 -0.01337 -3.11406 D48 -3.04199 -0.00046 -0.07433 0.00000 -0.07435 -3.11634 D49 0.02440 -0.00009 -0.05163 0.00000 -0.05163 -0.02722 D50 -0.07618 0.00095 0.03371 0.00000 0.03373 -0.04246 D51 3.04891 -0.00015 0.00499 0.00000 0.00501 3.05392 D52 3.13872 0.00074 0.01176 0.00000 0.01183 -3.13263 D53 -0.01937 -0.00036 -0.01695 0.00000 -0.01688 -0.03625 D54 -0.46524 -0.00050 -0.02595 0.00000 -0.02601 -0.49125 D55 -2.69512 -0.00041 -0.01090 0.00000 -0.01093 -2.70605 D56 1.61987 -0.00073 -0.01795 0.00000 -0.01801 1.60186 D57 2.69282 0.00056 0.00206 0.00000 0.00220 2.69502 D58 0.46293 0.00066 0.01711 0.00000 0.01728 0.48021 D59 -1.50526 0.00033 0.01007 0.00000 0.01020 -1.49505 D60 0.91026 0.00077 0.01902 0.00000 0.01909 0.92935 D61 -1.22189 0.00066 0.01730 0.00000 0.01731 -1.20458 D62 3.03692 0.00066 0.01574 0.00000 0.01577 3.05269 D63 3.12670 -0.00036 -0.00093 0.00000 -0.00087 3.12582 D64 0.99454 -0.00047 -0.00265 0.00000 -0.00265 0.99189 D65 -1.02983 -0.00047 -0.00421 0.00000 -0.00419 -1.03402 D66 -1.13155 -0.00037 0.00407 0.00000 0.00412 -1.12743 D67 3.01948 -0.00048 0.00236 0.00000 0.00235 3.02183 D68 0.99511 -0.00047 0.00079 0.00000 0.00080 0.99591 Item Value Threshold Converged? Maximum Force 0.032653 0.000450 NO RMS Force 0.003728 0.000300 NO Maximum Displacement 0.136308 0.001800 NO RMS Displacement 0.029858 0.001200 NO Predicted change in Energy=-1.729367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039389 0.083982 0.023141 2 6 0 -0.133821 0.063595 1.533427 3 6 0 1.172107 0.019667 2.316603 4 6 0 1.113060 0.117741 3.680900 5 6 0 2.329160 0.011270 4.500905 6 6 0 3.623270 0.006156 3.780282 7 6 0 3.652145 -0.061713 2.420818 8 6 0 2.442963 -0.031048 1.659972 9 6 0 2.497491 0.006539 0.171257 10 6 0 1.242347 -0.574285 -0.503975 11 1 0 1.208997 -1.657680 -0.337362 12 1 0 1.323570 -0.426063 -1.584593 13 1 0 3.418784 -0.468285 -0.186882 14 1 0 2.598858 1.074946 -0.098932 15 1 0 4.598579 -0.091468 1.889168 16 1 0 4.526484 0.008163 4.383769 17 1 0 2.267396 -0.985736 4.989505 18 7 0 2.354938 0.960776 5.745426 19 8 0 1.336834 1.579804 5.964469 20 8 0 3.364279 0.885202 6.423524 21 1 0 0.148036 0.231669 4.170411 22 8 0 -1.171861 0.095491 2.153131 23 1 0 -0.937781 -0.398075 -0.374364 24 1 0 -0.088623 1.138094 -0.291515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513373 0.000000 3 C 2.594577 1.523398 0.000000 4 C 3.835164 2.483804 1.369091 0.000000 5 C 5.066131 3.856804 2.471845 1.470593 0.000000 6 C 5.247593 4.378057 2.854949 2.514653 1.481230 7 C 4.404260 3.890591 2.483560 2.840239 2.466247 8 C 2.975655 2.581625 1.431367 2.423825 2.843526 9 C 2.542381 2.963539 2.521770 3.774468 4.332921 10 C 1.534280 2.540027 2.883292 4.243677 5.154888 11 H 2.172974 2.875030 3.139806 4.394059 5.239178 12 H 2.168551 3.476464 3.929496 5.297683 6.183507 13 H 3.508286 3.982883 3.398984 4.540873 4.836590 14 H 2.820861 3.339904 2.997339 4.172645 4.728916 15 H 5.002359 4.748285 3.454817 3.924655 3.461500 16 H 6.314113 5.463145 3.940197 3.486760 2.200445 17 H 5.579456 4.337213 3.058578 2.064607 1.112010 18 N 6.264672 4.973910 3.747212 2.552496 1.565585 19 O 6.279399 4.908752 3.970905 2.720734 2.363690 20 O 7.293272 6.068343 4.735142 3.630285 2.351955 21 H 4.154130 2.657326 2.128444 1.088059 2.217003 22 O 2.412360 1.209371 2.350884 2.748715 4.216193 23 H 1.094302 2.121122 3.444915 4.573531 5.882918 24 H 1.101174 2.118255 3.105253 4.273785 5.484770 6 7 8 9 10 6 C 0.000000 7 C 1.361463 0.000000 8 C 2.426977 1.428967 0.000000 9 C 3.780533 2.529507 1.490187 0.000000 10 C 4.935642 3.824169 2.533625 1.539053 0.000000 11 H 5.054904 4.015425 2.856212 2.165303 1.096639 12 H 5.852974 4.647400 3.454892 2.155979 1.093755 13 H 4.000662 2.649502 2.134074 1.096586 2.201967 14 H 4.152111 2.958132 2.083571 1.106693 2.173509 15 H 2.130040 1.085944 2.168608 2.715768 4.150246 16 H 1.086276 2.150006 3.429528 4.675689 5.917334 17 H 2.069894 3.060964 3.468147 4.924740 5.603423 18 N 2.526214 3.712310 4.205044 5.657052 6.530642 19 O 3.531972 4.540121 4.727267 6.114212 6.818343 20 O 2.797593 4.123247 4.937587 6.372928 7.390734 21 H 3.504326 3.927585 3.411454 4.643690 4.867954 22 O 5.064471 4.833983 3.650503 4.171316 3.652015 23 H 6.182853 5.384571 3.962659 3.501787 2.191075 24 H 5.624852 4.773848 3.403546 2.860518 2.179189 11 12 13 14 15 11 H 0.000000 12 H 1.756585 0.000000 13 H 2.514053 2.518987 0.000000 14 H 3.075030 2.467098 1.749736 0.000000 15 H 4.347381 4.785881 2.417415 3.051549 0.000000 16 H 6.005816 6.787381 4.727034 4.994835 2.497630 17 H 5.472407 6.665044 5.328080 5.499861 3.980731 18 N 6.720848 7.531016 6.194050 5.850559 4.583870 19 O 7.085952 7.811018 6.809427 6.213888 5.480894 20 O 7.537975 8.367427 6.747768 6.569955 4.799767 21 H 5.001530 5.910547 5.493062 4.994490 5.011569 22 O 3.865831 4.524354 5.183389 4.499937 5.779499 23 H 2.489304 2.564985 4.361163 3.841024 5.989063 24 H 3.082576 2.472434 3.859185 2.695112 5.313856 16 17 18 19 20 16 H 0.000000 17 H 2.541304 0.000000 18 N 2.734446 2.089973 0.000000 19 O 3.891340 2.898016 1.211491 0.000000 20 O 2.506096 2.599994 1.218318 2.191742 0.000000 21 H 4.389337 2.577727 2.807611 2.539557 3.980934 22 O 6.120008 4.587217 5.107994 4.798232 6.279845 23 H 7.256931 6.276114 7.080982 7.019023 8.146521 24 H 6.665900 6.160410 6.515142 6.431513 7.555014 21 22 23 24 21 H 0.000000 22 O 2.414558 0.000000 23 H 4.714930 2.585853 0.000000 24 H 4.559210 2.869969 1.757199 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 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 3.205998 0.771233 0.279384 2 6 0 1.832280 1.308797 -0.058582 3 6 0 0.689408 0.305398 -0.146763 4 6 0 -0.579421 0.783521 -0.336193 5 6 0 -1.717263 -0.133462 -0.500819 6 6 0 -1.461341 -1.569596 -0.243781 7 6 0 -0.192348 -2.013352 -0.028563 8 6 0 0.900789 -1.096443 0.050649 9 6 0 2.264375 -1.587391 0.397434 10 6 0 3.394606 -0.692222 -0.141021 11 1 0 3.430936 -0.771603 -1.234180 12 1 0 4.350802 -1.069912 0.232261 13 1 0 2.380891 -2.633346 0.089369 14 1 0 2.305184 -1.605318 1.503229 15 1 0 0.003474 -3.068896 0.135010 16 1 0 -2.314804 -2.240286 -0.285878 17 1 0 -1.986287 -0.076977 -1.578317 18 7 0 -3.043913 0.355129 0.171740 19 8 0 -3.023712 1.472136 0.640352 20 8 0 -3.988115 -0.404798 0.048085 21 1 0 -0.744042 1.856469 -0.410716 22 8 0 1.583521 2.477339 -0.246214 23 1 0 3.946087 1.427788 -0.188271 24 1 0 3.339105 0.879858 1.367073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4073358 0.4521614 0.3541911 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 864.6172772748 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.09D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/572033/Gau-28454.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000926 0.000591 -0.000226 Ang= -0.13 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.001536 -0.000775 0.000236 Ang= 0.20 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. EnCoef did 7 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.104288547 A.U. after 11 cycles NFock= 11 Conv=0.84D-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 -0.000498814 -0.000500787 -0.000545865 2 6 0.000799810 -0.000394770 -0.000199355 3 6 0.002002376 0.001704750 0.000532055 4 6 -0.001157544 0.001110161 -0.000990846 5 6 0.003567651 -0.003346756 -0.004861489 6 6 -0.000753059 -0.000086967 0.001584549 7 6 -0.000560919 0.000366841 -0.001549476 8 6 0.001502654 0.000315375 0.000639283 9 6 0.000392342 -0.000511464 -0.000146519 10 6 0.000118924 0.000192998 -0.000533062 11 1 0.000077778 0.000162329 0.000244955 12 1 -0.000153284 -0.000157543 0.000286099 13 1 -0.000300571 0.000070006 0.000336907 14 1 -0.000070999 0.000130696 -0.000270557 15 1 0.000352623 -0.000584803 0.000703156 16 1 0.000212293 0.001021033 -0.000482902 17 1 -0.000794661 0.001242427 0.001509692 18 7 0.000825632 -0.008685231 0.010200669 19 8 -0.000864694 0.004149665 -0.001343534 20 8 -0.001507001 0.003663631 -0.005696688 21 1 0.000141769 -0.000034609 -0.000611652 22 8 -0.003710575 -0.000290272 0.000877300 23 1 -0.000017799 0.000529917 0.000102908 24 1 0.000396068 -0.000066629 0.000214372 ------------------------------------------------------------------- Cartesian Forces: Max 0.010200669 RMS 0.002173990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004646140 RMS 0.000971010 Search for a local minimum. Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 5 8 ITU= 0 -1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00506 0.00635 0.00768 0.00826 Eigenvalues --- 0.01274 0.01286 0.01650 0.01730 0.02159 Eigenvalues --- 0.02528 0.02795 0.02982 0.03422 0.03448 Eigenvalues --- 0.04247 0.04993 0.05561 0.05788 0.05957 Eigenvalues --- 0.06623 0.07049 0.08101 0.08182 0.09576 Eigenvalues --- 0.09647 0.10764 0.12335 0.15479 0.15783 Eigenvalues --- 0.15978 0.18377 0.19572 0.20108 0.20577 Eigenvalues --- 0.21417 0.22475 0.24115 0.24490 0.24849 Eigenvalues --- 0.25861 0.26841 0.27488 0.28347 0.28791 Eigenvalues --- 0.29913 0.30477 0.31004 0.31671 0.31887 Eigenvalues --- 0.31939 0.31980 0.32003 0.32029 0.32164 Eigenvalues --- 0.33138 0.33277 0.33624 0.34614 0.38654 Eigenvalues --- 0.46908 0.49917 0.52438 0.55139 0.75003 Eigenvalues --- 0.96129 RFO step: Lambda=-2.02437522D-03 EMin= 2.26149095D-03 Quartic linear search produced a step of -0.00043. Iteration 1 RMS(Cart)= 0.03073874 RMS(Int)= 0.00181931 Iteration 2 RMS(Cart)= 0.00187739 RMS(Int)= 0.00037887 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00037886 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85986 0.00034 -0.00000 0.00205 0.00202 2.86188 R2 2.89937 0.00040 0.00000 0.00302 0.00296 2.90233 R3 2.06793 -0.00026 -0.00000 -0.00215 -0.00215 2.06578 R4 2.08092 -0.00014 -0.00000 -0.00133 -0.00133 2.07959 R5 2.87881 0.00198 -0.00001 0.00901 0.00903 2.88783 R6 2.28538 0.00363 0.00000 0.01086 0.01086 2.29624 R7 2.58721 -0.00110 0.00000 -0.00445 -0.00436 2.58285 R8 2.70489 0.00066 -0.00000 0.00293 0.00296 2.70785 R9 2.77902 0.00106 -0.00000 0.01777 0.01789 2.79691 R10 2.05613 -0.00040 0.00000 -0.00451 -0.00451 2.05163 R11 2.79912 -0.00078 0.00001 -0.00406 -0.00404 2.79508 R12 2.10139 -0.00041 -0.00000 -0.00014 -0.00014 2.10126 R13 2.95853 0.00196 -0.00001 0.01212 0.01211 2.97063 R14 2.57279 0.00036 -0.00000 0.00314 0.00304 2.57583 R15 2.05276 -0.00009 -0.00000 -0.00136 -0.00136 2.05141 R16 2.70036 -0.00048 0.00000 0.00360 0.00349 2.70385 R17 2.05214 -0.00002 -0.00000 -0.00044 -0.00044 2.05170 R18 2.81605 -0.00003 0.00000 0.00170 0.00173 2.81777 R19 2.90839 0.00027 0.00000 0.00308 0.00307 2.91146 R20 2.07225 -0.00039 -0.00000 -0.00285 -0.00285 2.06940 R21 2.09135 0.00019 -0.00000 0.00040 0.00040 2.09175 R22 2.07235 -0.00013 -0.00000 -0.00139 -0.00139 2.07096 R23 2.06690 -0.00032 -0.00000 -0.00240 -0.00240 2.06450 R24 2.28939 0.00260 0.00001 -0.01684 -0.01683 2.27256 R25 2.30229 -0.00465 -0.00000 -0.01732 -0.01732 2.28496 A1 1.97057 0.00021 -0.00000 -0.00118 -0.00127 1.96929 A2 1.88110 -0.00027 0.00000 -0.00200 -0.00198 1.87912 A3 1.87053 0.00001 -0.00000 0.00019 0.00023 1.87076 A4 1.95201 0.00021 -0.00000 0.00427 0.00432 1.95633 A5 1.92824 -0.00020 -0.00000 -0.00257 -0.00257 1.92568 A6 1.85583 0.00002 0.00000 0.00128 0.00127 1.85710 A7 2.04873 -0.00104 0.00000 -0.01127 -0.01125 2.03748 A8 2.17072 -0.00078 -0.00000 -0.00973 -0.00974 2.16097 A9 2.06363 0.00182 0.00000 0.02093 0.02092 2.08456 A10 2.06378 -0.00086 -0.00000 -0.00570 -0.00602 2.05777 A11 2.12504 0.00082 0.00000 0.01027 0.01012 2.13516 A12 2.09205 0.00006 -0.00000 -0.00266 -0.00259 2.08945 A13 2.11157 -0.00017 -0.00000 0.00159 0.00115 2.11271 A14 2.08756 -0.00040 0.00000 -0.01124 -0.01227 2.07530 A15 2.08306 0.00057 -0.00001 0.00643 0.00530 2.08837 A16 2.03919 0.00002 0.00000 -0.00717 -0.00762 2.03157 A17 1.83795 0.00061 0.00000 0.01890 0.01882 1.85677 A18 1.99649 -0.00025 -0.00001 -0.01187 -0.01258 1.98392 A19 1.83298 0.00072 -0.00000 0.03157 0.03149 1.86448 A20 1.95459 -0.00019 0.00000 -0.02282 -0.02328 1.93131 A21 1.76746 -0.00085 0.00001 0.00260 0.00298 1.77044 A22 2.09959 0.00009 -0.00000 0.00095 0.00095 2.10054 A23 2.04446 0.00045 -0.00000 0.00597 0.00587 2.05033 A24 2.13791 -0.00053 0.00000 -0.00592 -0.00603 2.13188 A25 2.10906 -0.00018 -0.00000 0.00077 0.00071 2.10977 A26 2.10448 -0.00068 -0.00000 -0.01120 -0.01120 2.09328 A27 2.06849 0.00087 0.00000 0.01096 0.01096 2.07945 A28 2.10343 0.00012 0.00000 -0.00003 -0.00019 2.10324 A29 2.08275 -0.00050 -0.00000 -0.00329 -0.00337 2.07939 A30 2.09612 0.00039 0.00000 0.00462 0.00437 2.10050 A31 1.98116 0.00012 -0.00000 0.00027 0.00032 1.98148 A32 1.92420 -0.00022 -0.00000 -0.00215 -0.00217 1.92203 A33 1.84585 0.00017 0.00000 0.00187 0.00185 1.84770 A34 1.95893 0.00015 -0.00000 -0.00194 -0.00197 1.95697 A35 1.90913 -0.00029 0.00000 -0.00167 -0.00167 1.90746 A36 1.83520 0.00006 0.00000 0.00417 0.00418 1.83938 A37 1.94835 0.00050 0.00000 0.00457 0.00447 1.95282 A38 1.92437 -0.00020 0.00000 -0.00599 -0.00597 1.91840 A39 1.92125 -0.00013 -0.00000 0.00065 0.00066 1.92192 A40 1.90814 -0.00013 -0.00000 -0.00425 -0.00420 1.90394 A41 1.89838 -0.00017 -0.00000 0.00294 0.00294 1.90132 A42 1.86110 0.00012 0.00000 0.00203 0.00203 1.86313 A43 2.02615 0.00104 -0.00001 0.02244 0.02021 2.04636 A44 2.00255 -0.00068 -0.00000 0.01994 0.01772 2.02027 A45 2.24886 0.00030 0.00001 -0.03011 -0.03233 2.21653 D1 0.46549 0.00001 -0.00001 0.02363 0.02355 0.48904 D2 -2.69179 0.00013 -0.00001 0.01919 0.01917 -2.67262 D3 2.63023 0.00022 -0.00001 0.02684 0.02678 2.65701 D4 -0.52705 0.00033 -0.00001 0.02240 0.02239 -0.50465 D5 -1.66171 0.00012 -0.00001 0.02745 0.02741 -1.63431 D6 1.46420 0.00023 -0.00001 0.02301 0.02302 1.48722 D7 -0.91028 -0.00019 0.00000 -0.01258 -0.01260 -0.92287 D8 1.21430 -0.00015 0.00000 -0.01904 -0.01905 1.19524 D9 -3.02034 -0.00021 0.00000 -0.01977 -0.01977 -3.04011 D10 -3.03552 -0.00014 0.00000 -0.01229 -0.01229 -3.04781 D11 -0.91095 -0.00010 0.00000 -0.01874 -0.01875 -0.92970 D12 1.13760 -0.00016 0.00000 -0.01947 -0.01946 1.11814 D13 1.18409 -0.00017 0.00000 -0.01494 -0.01496 1.16913 D14 -2.97452 -0.00013 0.00000 -0.02140 -0.02142 -2.99593 D15 -0.92597 -0.00019 0.00000 -0.02212 -0.02213 -0.94810 D16 3.04436 0.00025 -0.00001 0.00777 0.00773 3.05209 D17 -0.02407 -0.00018 0.00001 -0.02227 -0.02230 -0.04637 D18 -0.08254 0.00016 -0.00001 0.01219 0.01218 -0.07036 D19 3.13222 -0.00026 0.00000 -0.01785 -0.01785 3.11437 D20 3.08491 -0.00049 -0.00001 -0.06368 -0.06343 3.02148 D21 -0.00856 -0.00047 0.00005 0.01424 0.01403 0.00547 D22 -0.12842 -0.00004 -0.00003 -0.03365 -0.03366 -0.16208 D23 3.06130 -0.00002 0.00003 0.04426 0.04380 3.10510 D24 3.13363 0.00016 -0.00001 0.03633 0.03627 -3.11329 D25 0.03690 0.00006 0.00000 0.00311 0.00318 0.04009 D26 0.06637 -0.00023 0.00001 0.00592 0.00583 0.07220 D27 -3.03036 -0.00033 0.00002 -0.02730 -0.02725 -3.05761 D28 0.16057 0.00052 0.00003 0.05094 0.05099 0.21155 D29 -1.86542 -0.00082 0.00003 0.00227 0.00231 -1.86312 D30 2.49309 -0.00005 0.00003 -0.00643 -0.00630 2.48679 D31 -3.02903 0.00047 -0.00004 -0.02726 -0.02752 -3.05655 D32 1.22817 -0.00087 -0.00003 -0.07593 -0.07620 1.15196 D33 -0.69651 -0.00009 -0.00004 -0.08462 -0.08481 -0.78132 D34 -0.13522 -0.00068 -0.00001 -0.04188 -0.04189 -0.17711 D35 3.05827 -0.00081 0.00000 -0.06281 -0.06279 2.99548 D36 1.89350 0.00059 -0.00001 -0.00024 -0.00014 1.89337 D37 -1.19619 0.00047 0.00000 -0.02117 -0.02104 -1.21723 D38 -2.48622 -0.00010 -0.00000 0.00953 0.00928 -2.47695 D39 0.70727 -0.00023 0.00001 -0.01140 -0.01163 0.69564 D40 0.11303 -0.00226 -0.00002 0.07058 0.07030 0.18334 D41 -3.13212 0.00376 -0.00000 0.18108 0.18080 -2.95132 D42 2.48431 -0.00270 -0.00002 0.02292 0.02319 2.50749 D43 -0.76085 0.00332 -0.00001 0.13341 0.13368 -0.62717 D44 -1.85393 -0.00239 -0.00002 0.05178 0.05175 -1.80219 D45 1.18410 0.00363 -0.00001 0.16227 0.16224 1.34634 D46 0.08001 0.00041 -0.00001 0.01710 0.01724 0.09726 D47 -3.11406 0.00051 -0.00000 0.02940 0.02950 -3.08456 D48 -3.11634 0.00058 -0.00002 0.03956 0.03952 -3.07682 D49 -0.02722 0.00068 -0.00002 0.05186 0.05178 0.02455 D50 -0.04246 0.00009 0.00001 0.00257 0.00268 -0.03978 D51 3.05392 0.00017 0.00000 0.03584 0.03596 3.08989 D52 -3.13263 0.00003 0.00000 -0.00884 -0.00883 -3.14146 D53 -0.03625 0.00011 -0.00001 0.02443 0.02445 -0.01180 D54 -0.49125 0.00021 -0.00001 0.01345 0.01341 -0.47783 D55 -2.70605 0.00009 -0.00000 0.01762 0.01758 -2.68847 D56 1.60186 0.00004 -0.00001 0.01279 0.01276 1.61463 D57 2.69502 0.00012 0.00000 -0.01951 -0.01949 2.67553 D58 0.48021 0.00001 0.00001 -0.01534 -0.01533 0.46488 D59 -1.49505 -0.00005 0.00000 -0.02017 -0.02014 -1.51520 D60 0.92935 0.00001 0.00001 -0.00779 -0.00781 0.92154 D61 -1.20458 0.00002 0.00001 -0.00032 -0.00032 -1.20490 D62 3.05269 0.00005 0.00001 -0.00205 -0.00206 3.05063 D63 3.12582 -0.00007 -0.00000 -0.01212 -0.01213 3.11369 D64 0.99189 -0.00005 -0.00000 -0.00466 -0.00465 0.98725 D65 -1.03402 -0.00003 -0.00000 -0.00639 -0.00639 -1.04041 D66 -1.12743 -0.00009 0.00000 -0.00918 -0.00920 -1.13663 D67 3.02183 -0.00007 0.00000 -0.00172 -0.00172 3.02011 D68 0.99591 -0.00004 0.00000 -0.00345 -0.00346 0.99246 Item Value Threshold Converged? Maximum Force 0.004646 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.178565 0.001800 NO RMS Displacement 0.030516 0.001200 NO Predicted change in Energy=-1.149041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040346 0.089040 0.020405 2 6 0 -0.144126 0.066896 1.531127 3 6 0 1.170294 0.049156 2.310427 4 6 0 1.107275 0.137022 3.672928 5 6 0 2.320388 -0.024748 4.505254 6 6 0 3.615435 -0.005328 3.790977 7 6 0 3.651744 -0.052953 2.429222 8 6 0 2.446161 -0.003122 1.660248 9 6 0 2.502905 0.010371 0.170288 10 6 0 1.244056 -0.574181 -0.498508 11 1 0 1.208067 -1.653644 -0.312849 12 1 0 1.323985 -0.443250 -1.580170 13 1 0 3.419133 -0.479114 -0.176309 14 1 0 2.610387 1.073431 -0.118831 15 1 0 4.606469 -0.091940 1.913715 16 1 0 4.518838 0.017814 4.392441 17 1 0 2.236216 -1.020894 4.992093 18 7 0 2.361218 0.929866 5.753534 19 8 0 1.355572 1.534095 6.017725 20 8 0 3.416039 0.979694 6.342528 21 1 0 0.134625 0.210411 4.149640 22 8 0 -1.197356 0.082949 2.136900 23 1 0 -0.939367 -0.386084 -0.380871 24 1 0 -0.079787 1.143254 -0.292829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514444 0.000000 3 C 2.590644 1.528176 0.000000 4 C 3.828872 2.481579 1.366786 0.000000 5 C 5.069505 3.863633 2.479001 1.480061 0.000000 6 C 5.252699 4.387076 2.858970 2.514968 1.479093 7 C 4.410679 3.902508 2.486389 2.838524 2.466417 8 C 2.979983 2.594449 1.432935 2.421392 2.847867 9 C 2.548878 2.976886 2.521418 3.772574 4.338949 10 C 1.535846 2.541151 2.878212 4.233840 5.147622 11 H 2.169457 2.861631 3.127704 4.370706 5.206216 12 H 2.169464 3.477897 3.924644 5.289492 6.180644 13 H 3.511338 3.988769 3.394142 4.532211 4.830189 14 H 2.831042 3.364939 3.004047 4.184931 4.761540 15 H 5.020983 4.768622 3.461877 3.923215 3.456408 16 H 6.317114 5.471085 3.943161 3.488649 2.201754 17 H 5.579639 4.339079 3.077748 2.086977 1.111937 18 N 6.272421 4.984996 3.748191 2.555366 1.571991 19 O 6.324920 4.952911 3.997929 2.740718 2.376642 20 O 7.260103 6.054549 4.708197 3.628671 2.363246 21 H 4.134722 2.637216 2.116912 1.085674 2.226953 22 O 2.412106 1.215118 2.374240 2.770132 4.242078 23 H 1.093162 2.119749 3.447200 4.571178 5.884793 24 H 1.100471 2.118844 3.088153 4.260146 5.490598 6 7 8 9 10 6 C 0.000000 7 C 1.363071 0.000000 8 C 2.430475 1.430815 0.000000 9 C 3.787790 2.535078 1.491101 0.000000 10 C 4.934238 3.826256 2.536019 1.540678 0.000000 11 H 5.035251 4.006585 2.854858 2.163093 1.095904 12 H 5.855915 4.652528 3.457355 2.158640 1.092485 13 H 4.000295 2.650380 2.132178 1.095079 2.200865 14 H 4.178568 2.974178 2.085919 1.106905 2.173853 15 H 2.124562 1.085711 2.176939 2.734043 4.166197 16 H 1.085557 2.147345 3.429477 4.678742 5.915745 17 H 2.091960 3.083656 3.490147 4.938060 5.597378 18 N 2.509836 3.698978 4.199127 5.660228 6.526733 19 O 3.526359 4.546260 4.747634 6.150661 6.849713 20 O 2.742343 4.054120 4.881633 6.314266 7.343829 21 H 3.505883 3.924197 3.403802 4.635084 4.842696 22 O 5.089864 4.859803 3.675571 4.191033 3.652080 23 H 6.188336 5.393134 3.971729 3.508588 2.194666 24 H 5.625955 4.771246 3.392506 2.858006 2.178175 11 12 13 14 15 11 H 0.000000 12 H 1.756301 0.000000 13 H 2.507385 2.522252 0.000000 14 H 3.072634 2.467927 1.751504 0.000000 15 H 4.352660 4.806803 2.434722 3.077933 0.000000 16 H 5.991222 6.789091 4.725439 5.010797 2.482702 17 H 5.440577 6.660367 5.329653 5.536040 3.994679 18 N 6.693675 7.532896 6.186069 5.879401 4.563929 19 O 7.089401 7.851045 6.832083 6.280453 5.482264 20 O 7.490238 8.316887 6.680073 6.512067 4.709555 21 H 4.953866 5.888343 5.475150 5.009396 5.008809 22 O 3.847478 4.522240 5.194114 4.535227 5.810747 23 H 2.494556 2.562099 4.364289 3.847025 6.008989 24 H 3.079221 2.478874 3.858509 2.696700 5.324991 16 17 18 19 20 16 H 0.000000 17 H 2.578538 0.000000 18 N 2.709195 2.097828 0.000000 19 O 3.866123 2.890574 1.202586 0.000000 20 O 2.438077 2.686635 1.209150 2.158328 0.000000 21 H 4.395153 2.577309 2.836865 2.594724 4.020974 22 O 6.145452 4.600001 5.144002 4.866628 6.306732 23 H 7.262207 6.273440 7.089182 7.063701 8.126439 24 H 6.660760 6.162613 6.523997 6.483525 7.501701 21 22 23 24 21 H 0.000000 22 O 2.416928 0.000000 23 H 4.694124 2.574047 0.000000 24 H 4.544413 2.876941 1.756560 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 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 3.211586 0.751296 0.294139 2 6 0 1.844939 1.309315 -0.044137 3 6 0 0.692301 0.308559 -0.116501 4 6 0 -0.568400 0.798203 -0.313947 5 6 0 -1.712917 -0.111168 -0.545691 6 6 0 -1.476969 -1.546643 -0.278377 7 6 0 -0.214958 -2.005258 -0.043934 8 6 0 0.886991 -1.099277 0.066250 9 6 0 2.251219 -1.607865 0.388122 10 6 0 3.384034 -0.710188 -0.145350 11 1 0 3.404504 -0.771097 -1.239369 12 1 0 4.341373 -1.098841 0.209580 13 1 0 2.355074 -2.645486 0.053822 14 1 0 2.306232 -1.648300 1.492919 15 1 0 -0.042354 -3.067606 0.098864 16 1 0 -2.336329 -2.209297 -0.307080 17 1 0 -1.970617 -0.022617 -1.623723 18 7 0 -3.047037 0.367518 0.134116 19 8 0 -3.064222 1.480163 0.590121 20 8 0 -3.948954 -0.437746 0.145985 21 1 0 -0.704836 1.870359 -0.416675 22 8 0 1.624583 2.488856 -0.235541 23 1 0 3.959302 1.407699 -0.158696 24 1 0 3.338697 0.840526 1.383596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4015387 0.4520206 0.3536307 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 864.3066310199 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.31D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572033/Gau-28454.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 -0.002133 0.000487 0.001863 Ang= -0.33 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) = -667.103985620 A.U. after 15 cycles NFock= 15 Conv=0.30D-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 0.000750013 -0.000596246 0.000491246 2 6 -0.005090706 0.002249757 -0.000563782 3 6 -0.000382745 0.002592045 0.001699522 4 6 0.001671866 -0.007289056 0.003211048 5 6 -0.001287283 0.002517762 -0.003692658 6 6 -0.000465740 -0.001384573 -0.001662408 7 6 -0.001562529 0.000701710 0.000211168 8 6 0.000793803 -0.003701666 -0.000860261 9 6 -0.000544890 0.001141044 0.000587527 10 6 -0.000740534 -0.000113514 0.001344069 11 1 0.000198700 -0.000489802 -0.000166288 12 1 0.000183575 0.000109750 -0.000387520 13 1 0.000618362 0.000043841 -0.000135267 14 1 0.000194005 -0.000019487 -0.000347648 15 1 -0.000249943 0.000585486 -0.000703399 16 1 0.000176138 -0.000559753 0.000058685 17 1 -0.000665516 0.001584122 -0.000248141 18 7 0.006559276 0.004014950 0.001504854 19 8 -0.019474346 0.003417961 -0.001658510 20 8 0.012180675 -0.006121447 0.001384555 21 1 -0.000922957 0.001770968 0.001431004 22 8 0.008011377 -0.000935213 -0.001134622 23 1 -0.000174276 -0.000013732 -0.000546212 24 1 0.000223674 0.000495093 0.000183036 ------------------------------------------------------------------- Cartesian Forces: Max 0.019474346 RMS 0.003493147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017637998 RMS 0.002483995 Search for a local minimum. Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 5 9 8 DE= 3.03D-04 DEPred=-1.15D-03 R=-2.64D-01 Trust test=-2.64D-01 RLast= 3.75D-01 DXMaxT set to 1.06D-01 ITU= -1 0 -1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00516 0.00630 0.00758 0.01254 Eigenvalues --- 0.01286 0.01406 0.01666 0.01758 0.02202 Eigenvalues --- 0.02558 0.02807 0.03237 0.03432 0.03776 Eigenvalues --- 0.04238 0.04998 0.05566 0.05826 0.05955 Eigenvalues --- 0.06193 0.06951 0.08114 0.08213 0.09568 Eigenvalues --- 0.09646 0.10743 0.12345 0.15647 0.15851 Eigenvalues --- 0.15984 0.18677 0.19183 0.20149 0.21051 Eigenvalues --- 0.22184 0.22677 0.24331 0.24726 0.25106 Eigenvalues --- 0.26657 0.27123 0.27412 0.28376 0.28772 Eigenvalues --- 0.29967 0.30834 0.31032 0.31747 0.31887 Eigenvalues --- 0.31941 0.31982 0.32005 0.32030 0.32204 Eigenvalues --- 0.33170 0.33278 0.33780 0.34787 0.42644 Eigenvalues --- 0.49247 0.50926 0.52492 0.55164 0.79053 Eigenvalues --- 0.96622 RFO step: Lambda=-1.17738314D-03 EMin= 2.09936761D-03 Quartic linear search produced a step of -0.56684. Iteration 1 RMS(Cart)= 0.03094396 RMS(Int)= 0.00106176 Iteration 2 RMS(Cart)= 0.00118225 RMS(Int)= 0.00026249 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00026249 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86188 -0.00044 -0.00115 -0.00019 -0.00133 2.86056 R2 2.90233 -0.00053 -0.00168 -0.00158 -0.00321 2.89912 R3 2.06578 0.00035 0.00122 -0.00013 0.00109 2.06687 R4 2.07959 0.00041 0.00075 0.00030 0.00105 2.08064 R5 2.88783 -0.00195 -0.00512 0.00457 -0.00055 2.88728 R6 2.29624 -0.00752 -0.00616 -0.00213 -0.00828 2.28796 R7 2.58285 0.00094 0.00247 -0.00441 -0.00194 2.58091 R8 2.70785 -0.00023 -0.00168 0.00203 0.00030 2.70815 R9 2.79691 -0.00437 -0.01014 -0.00377 -0.01388 2.78303 R10 2.05163 0.00157 0.00256 0.00049 0.00305 2.05468 R11 2.79508 0.00073 0.00229 -0.00413 -0.00181 2.79327 R12 2.10126 -0.00148 0.00008 -0.00178 -0.00170 2.09955 R13 2.97063 0.00175 -0.00686 0.02035 0.01349 2.98412 R14 2.57583 -0.00065 -0.00172 0.00047 -0.00125 2.57459 R15 2.05141 0.00017 0.00077 -0.00024 0.00053 2.05194 R16 2.70385 -0.00272 -0.00198 -0.00550 -0.00751 2.69634 R17 2.05170 0.00009 0.00025 -0.00005 0.00020 2.05189 R18 2.81777 -0.00055 -0.00098 -0.00121 -0.00221 2.81557 R19 2.91146 -0.00043 -0.00174 -0.00071 -0.00247 2.90899 R20 2.06940 0.00054 0.00161 -0.00039 0.00122 2.07062 R21 2.09175 0.00009 -0.00023 0.00131 0.00108 2.09283 R22 2.07096 0.00045 0.00079 0.00027 0.00106 2.07202 R23 2.06450 0.00041 0.00136 -0.00029 0.00107 2.06556 R24 2.27256 0.01764 0.00954 0.02364 0.03318 2.30574 R25 2.28496 0.01105 0.00982 0.00285 0.01267 2.29763 A1 1.96929 -0.00038 0.00072 -0.00214 -0.00137 1.96792 A2 1.87912 0.00051 0.00112 0.00303 0.00415 1.88328 A3 1.87076 -0.00012 -0.00013 -0.00321 -0.00338 1.86739 A4 1.95633 -0.00023 -0.00245 0.00471 0.00221 1.95854 A5 1.92568 0.00025 0.00145 -0.00231 -0.00084 1.92484 A6 1.85710 0.00000 -0.00072 -0.00022 -0.00093 1.85617 A7 2.03748 0.00139 0.00638 -0.00357 0.00277 2.04025 A8 2.16097 0.00278 0.00552 0.00516 0.01066 2.17163 A9 2.08456 -0.00417 -0.01186 -0.00138 -0.01327 2.07129 A10 2.05777 0.00028 0.00341 -0.00229 0.00131 2.05908 A11 2.13516 -0.00160 -0.00574 -0.00157 -0.00719 2.12797 A12 2.08945 0.00131 0.00147 0.00481 0.00618 2.09563 A13 2.11271 -0.00093 -0.00065 0.00013 -0.00195 2.11077 A14 2.07530 0.00132 0.00695 0.00197 0.00771 2.08300 A15 2.08837 -0.00022 -0.00301 0.00518 0.00096 2.08932 A16 2.03157 0.00028 0.00432 0.00392 0.00823 2.03980 A17 1.85677 -0.00032 -0.01067 0.00156 -0.00904 1.84773 A18 1.98392 -0.00160 0.00713 0.00081 0.00795 1.99187 A19 1.86448 -0.00025 -0.01785 0.00643 -0.01129 1.85318 A20 1.93131 0.00216 0.01320 0.00369 0.01688 1.94819 A21 1.77044 -0.00045 -0.00169 -0.01948 -0.02126 1.74918 A22 2.10054 0.00050 -0.00054 0.00036 -0.00026 2.10028 A23 2.05033 -0.00020 -0.00333 0.00326 0.00003 2.05036 A24 2.13188 -0.00030 0.00342 -0.00334 0.00018 2.13206 A25 2.10977 -0.00017 -0.00040 -0.00071 -0.00131 2.10846 A26 2.09328 0.00082 0.00635 -0.00140 0.00502 2.09830 A27 2.07945 -0.00067 -0.00621 0.00189 -0.00424 2.07521 A28 2.10324 -0.00077 0.00011 -0.00116 -0.00127 2.10198 A29 2.07939 0.00109 0.00191 0.00146 0.00340 2.08278 A30 2.10050 -0.00034 -0.00248 -0.00041 -0.00279 2.09771 A31 1.98148 -0.00037 -0.00018 -0.00035 -0.00058 1.98090 A32 1.92203 -0.00001 0.00123 -0.00235 -0.00112 1.92091 A33 1.84770 0.00033 -0.00105 0.00303 0.00201 1.84971 A34 1.95697 0.00030 0.00111 0.00304 0.00418 1.96115 A35 1.90746 -0.00001 0.00095 -0.00149 -0.00055 1.90691 A36 1.83938 -0.00023 -0.00237 -0.00201 -0.00439 1.83500 A37 1.95282 -0.00046 -0.00253 -0.00242 -0.00491 1.94791 A38 1.91840 0.00034 0.00339 0.00220 0.00559 1.92399 A39 1.92192 0.00016 -0.00038 0.00077 0.00036 1.92228 A40 1.90394 0.00016 0.00238 0.00033 0.00268 1.90662 A41 1.90132 -0.00006 -0.00167 -0.00041 -0.00208 1.89925 A42 1.86313 -0.00013 -0.00115 -0.00039 -0.00154 1.86159 A43 2.04636 -0.00732 -0.01146 -0.00390 -0.01418 2.03218 A44 2.02027 -0.00534 -0.01004 -0.01389 -0.02276 1.99750 A45 2.21653 0.01268 0.01833 0.01745 0.03695 2.25348 D1 0.48904 0.00009 -0.01335 0.02057 0.00725 0.49629 D2 -2.67262 0.00041 -0.01087 0.03275 0.02197 -2.65065 D3 2.65701 -0.00009 -0.01518 0.02735 0.01217 2.66918 D4 -0.50465 0.00023 -0.01269 0.03952 0.02689 -0.47776 D5 -1.63431 0.00010 -0.01553 0.02700 0.01145 -1.62286 D6 1.48722 0.00041 -0.01305 0.03917 0.02617 1.51339 D7 -0.92287 -0.00003 0.00714 -0.01551 -0.00834 -0.93122 D8 1.19524 0.00010 0.01080 -0.01519 -0.00438 1.19086 D9 -3.04011 0.00024 0.01120 -0.01389 -0.00268 -3.04278 D10 -3.04781 -0.00024 0.00697 -0.02143 -0.01444 -3.06225 D11 -0.92970 -0.00012 0.01063 -0.02111 -0.01047 -0.94017 D12 1.11814 0.00003 0.01103 -0.01981 -0.00877 1.10937 D13 1.16913 -0.00026 0.00848 -0.02265 -0.01414 1.15500 D14 -2.99593 -0.00014 0.01214 -0.02233 -0.01017 -3.00611 D15 -0.94810 0.00001 0.01254 -0.02103 -0.00847 -0.95657 D16 3.05209 0.00014 -0.00438 0.01142 0.00701 3.05910 D17 -0.04637 0.00012 0.01264 -0.01451 -0.00184 -0.04821 D18 -0.07036 -0.00024 -0.00691 -0.00028 -0.00711 -0.07746 D19 3.11437 -0.00026 0.01012 -0.02621 -0.01596 3.09841 D20 3.02148 0.00147 0.03596 0.03462 0.07044 3.09191 D21 0.00547 -0.00012 -0.00795 -0.03249 -0.04054 -0.03507 D22 -0.16208 0.00141 0.01908 0.05969 0.07878 -0.08330 D23 3.10510 -0.00017 -0.02483 -0.00743 -0.03220 3.07290 D24 -3.11329 -0.00068 -0.02056 -0.00863 -0.02925 3.14064 D25 0.04009 0.00001 -0.00181 0.00141 -0.00044 0.03965 D26 0.07220 -0.00067 -0.00331 -0.03484 -0.03816 0.03404 D27 -3.05761 0.00002 0.01544 -0.02480 -0.00935 -3.06696 D28 0.21155 -0.00156 -0.02890 -0.04731 -0.07623 0.13533 D29 -1.86312 -0.00118 -0.00131 -0.05901 -0.06026 -1.92337 D30 2.48679 0.00030 0.00357 -0.03706 -0.03347 2.45333 D31 -3.05655 0.00014 0.01560 0.02007 0.03563 -3.02093 D32 1.15196 0.00052 0.04320 0.00837 0.05159 1.20355 D33 -0.78132 0.00201 0.04807 0.03032 0.07839 -0.70293 D34 -0.17711 0.00061 0.02374 0.00953 0.03337 -0.14374 D35 2.99548 0.00043 0.03559 -0.00051 0.03519 3.03067 D36 1.89337 0.00019 0.00008 0.01862 0.01863 1.91200 D37 -1.21723 0.00001 0.01193 0.00858 0.02045 -1.19678 D38 -2.47695 0.00053 -0.00526 0.00093 -0.00430 -2.48125 D39 0.69564 0.00035 0.00659 -0.00911 -0.00248 0.69316 D40 0.18334 0.00074 -0.03985 0.09264 0.05283 0.23617 D41 -2.95132 -0.00201 -0.10248 0.14194 0.03949 -2.91183 D42 2.50749 0.00172 -0.01314 0.10252 0.08937 2.59686 D43 -0.62717 -0.00104 -0.07578 0.15182 0.07604 -0.55113 D44 -1.80219 0.00204 -0.02933 0.10155 0.07218 -1.73000 D45 1.34634 -0.00072 -0.09197 0.15085 0.05885 1.40519 D46 0.09726 -0.00004 -0.00977 0.01359 0.00381 0.10106 D47 -3.08456 -0.00054 -0.01672 0.00714 -0.00963 -3.09419 D48 -3.07682 0.00014 -0.02240 0.02423 0.00190 -3.07492 D49 0.02455 -0.00035 -0.02935 0.01779 -0.01154 0.01301 D50 -0.03978 -0.00003 -0.00152 -0.00233 -0.00392 -0.04370 D51 3.08989 -0.00072 -0.02039 -0.01248 -0.03294 3.05695 D52 -3.14146 0.00043 0.00500 0.00414 0.00913 -3.13233 D53 -0.01180 -0.00026 -0.01386 -0.00601 -0.01988 -0.03168 D54 -0.47783 -0.00033 -0.00760 0.00478 -0.00281 -0.48065 D55 -2.68847 -0.00044 -0.00996 0.00290 -0.00707 -2.69554 D56 1.61463 -0.00034 -0.00723 0.00476 -0.00249 1.61214 D57 2.67553 0.00036 0.01105 0.01481 0.02591 2.70144 D58 0.46488 0.00025 0.00869 0.01293 0.02166 0.48655 D59 -1.51520 0.00035 0.01142 0.01479 0.02624 -1.48896 D60 0.92154 0.00020 0.00443 0.00187 0.00631 0.92785 D61 -1.20490 -0.00004 0.00018 0.00045 0.00064 -1.20426 D62 3.05063 0.00006 0.00117 0.00097 0.00215 3.05278 D63 3.11369 0.00014 0.00688 0.00090 0.00778 3.12147 D64 0.98725 -0.00010 0.00263 -0.00052 0.00212 0.98937 D65 -1.04041 0.00000 0.00362 -0.00000 0.00363 -1.03678 D66 -1.13663 0.00002 0.00522 -0.00072 0.00451 -1.13212 D67 3.02011 -0.00021 0.00097 -0.00213 -0.00115 3.01896 D68 0.99246 -0.00011 0.00196 -0.00161 0.00036 0.99282 Item Value Threshold Converged? Maximum Force 0.017638 0.000450 NO RMS Force 0.002484 0.000300 NO Maximum Displacement 0.162401 0.001800 NO RMS Displacement 0.031130 0.001200 NO Predicted change in Energy=-1.101632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032555 0.109913 0.023578 2 6 0 -0.138123 0.067824 1.533048 3 6 0 1.172769 0.024090 2.316681 4 6 0 1.106878 0.085061 3.679484 5 6 0 2.324704 -0.014514 4.501601 6 6 0 3.617386 -0.003914 3.784838 7 6 0 3.650639 -0.074440 2.424660 8 6 0 2.445797 -0.035947 1.661281 9 6 0 2.502611 -0.005196 0.172749 10 6 0 1.238920 -0.569268 -0.501470 11 1 0 1.189778 -1.651021 -0.329333 12 1 0 1.322582 -0.427364 -1.582035 13 1 0 3.417077 -0.495971 -0.178681 14 1 0 2.620724 1.060121 -0.105923 15 1 0 4.601871 -0.110919 1.902336 16 1 0 4.522255 0.029929 4.384096 17 1 0 2.264187 -0.997240 5.016370 18 7 0 2.342737 0.954297 5.748486 19 8 0 1.281026 1.477009 6.045630 20 8 0 3.428825 1.065633 6.283570 21 1 0 0.138651 0.195151 4.161781 22 8 0 -1.181888 0.072099 2.146573 23 1 0 -0.941097 -0.337391 -0.389623 24 1 0 -0.047928 1.170798 -0.270613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513742 0.000000 3 C 2.592006 1.527885 0.000000 4 C 3.829436 2.481434 1.365757 0.000000 5 C 5.062099 3.858058 2.470287 1.472716 0.000000 6 C 5.242338 4.379447 2.851740 2.514292 1.478136 7 C 4.400580 3.894860 2.482178 2.840906 2.464829 8 C 2.974151 2.589180 1.433092 2.424972 2.842981 9 C 2.542158 2.971400 2.523050 3.775369 4.332516 10 C 1.534148 2.537990 2.880699 4.233906 5.149505 11 H 2.172449 2.861156 3.131722 4.369379 5.225336 12 H 2.168653 3.476005 3.927626 5.290812 6.179427 13 H 3.508271 3.985891 3.396206 4.534320 4.830127 14 H 2.821268 3.358886 3.006484 4.191871 4.740437 15 H 5.005638 4.757717 3.456682 3.925766 3.457016 16 H 6.306093 5.463427 3.936152 3.487738 2.201139 17 H 5.606138 4.363369 3.085875 2.073162 1.111036 18 N 6.255363 4.970958 3.743180 2.561970 1.579127 19 O 6.313442 4.935908 4.003467 2.750726 2.387034 20 O 7.216790 6.023804 4.680898 3.624117 2.358223 21 H 4.142620 2.646329 2.122040 1.087287 2.222221 22 O 2.414436 1.210734 2.361282 2.754712 4.224908 23 H 1.093739 2.122647 3.452996 4.574965 5.890143 24 H 1.101028 2.116100 3.082066 4.256251 5.459705 6 7 8 9 10 6 C 0.000000 7 C 1.362412 0.000000 8 C 2.425519 1.426840 0.000000 9 C 3.780200 2.528609 1.489933 0.000000 10 C 4.934487 3.824066 2.533471 1.539371 0.000000 11 H 5.052984 4.015710 2.854574 2.164338 1.096466 12 H 5.852244 4.647365 3.454550 2.156377 1.093049 13 H 3.998966 2.647569 2.130838 1.095725 2.203164 14 H 4.154940 2.958344 2.086858 1.107478 2.172728 15 H 2.127081 1.085815 2.170803 2.722047 4.159064 16 H 1.085838 2.147091 3.424871 4.670721 5.916763 17 H 2.081950 3.080710 3.494808 4.949915 5.628578 18 N 2.529588 3.717087 4.206715 5.659950 6.526991 19 O 3.572519 4.597117 4.782075 6.178991 6.859558 20 O 2.724545 4.029908 4.852358 6.272693 7.314736 21 H 3.504755 3.927383 3.410107 4.641209 4.851890 22 O 5.071757 4.842740 3.661595 4.180608 3.644694 23 H 6.190081 5.391973 3.970910 3.505102 2.195165 24 H 5.591168 4.742838 3.377442 2.843374 2.176488 11 12 13 14 15 11 H 0.000000 12 H 1.756200 0.000000 13 H 2.513503 2.522106 0.000000 14 H 3.073729 2.465094 1.749541 0.000000 15 H 4.358285 4.795281 2.425415 3.054404 0.000000 16 H 6.012272 6.785407 4.724080 4.983712 2.487028 17 H 5.491659 6.689568 5.344996 5.531522 3.993437 18 N 6.712443 7.529027 6.195870 5.861961 4.585984 19 O 7.101623 7.861910 6.870037 6.309532 5.542239 20 O 7.491598 8.278469 6.648266 6.440395 4.685672 21 H 4.968232 5.897511 5.483187 5.012201 5.011897 22 O 3.837193 4.519331 5.184592 4.528773 5.791806 23 H 2.503974 2.560114 4.366157 3.836677 6.002405 24 H 3.081887 2.480372 3.846144 2.676018 5.290098 16 17 18 19 20 16 H 0.000000 17 H 2.560023 0.000000 18 N 2.732457 2.085824 0.000000 19 O 3.919222 2.854451 1.220144 0.000000 20 O 2.424103 2.686564 1.215853 2.199747 0.000000 21 H 4.392347 2.582639 2.819917 2.548935 4.010608 22 O 6.127442 4.610277 5.116154 4.821033 6.273798 23 H 7.264402 6.319336 7.080142 7.045734 8.099149 24 H 6.622271 6.164288 6.480101 6.461796 7.419986 21 22 23 24 21 H 0.000000 22 O 2.412474 0.000000 23 H 4.707944 2.580301 0.000000 24 H 4.542336 2.887177 1.756858 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 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 3.194123 0.763068 0.328911 2 6 0 1.830408 1.312738 -0.031032 3 6 0 0.685432 0.306585 -0.136477 4 6 0 -0.572260 0.788602 -0.362672 5 6 0 -1.713436 -0.125747 -0.537529 6 6 0 -1.465296 -1.560374 -0.282269 7 6 0 -0.197874 -2.012110 -0.068394 8 6 0 0.894922 -1.100613 0.035747 9 6 0 2.256829 -1.599510 0.376646 10 6 0 3.389044 -0.687831 -0.129905 11 1 0 3.430337 -0.737169 -1.224481 12 1 0 4.343475 -1.073690 0.237425 13 1 0 2.373034 -2.635424 0.039021 14 1 0 2.295260 -1.649659 1.482320 15 1 0 -0.012437 -3.072295 0.075188 16 1 0 -2.320930 -2.228533 -0.304600 17 1 0 -2.004388 -0.047369 -1.606924 18 7 0 -3.046126 0.366026 0.152209 19 8 0 -3.069760 1.528831 0.521096 20 8 0 -3.913814 -0.481911 0.232341 21 1 0 -0.727588 1.862784 -0.427468 22 8 0 1.595473 2.483370 -0.231783 23 1 0 3.948722 1.434427 -0.090757 24 1 0 3.290841 0.833569 1.423414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3912286 0.4550220 0.3546913 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 864.2559645853 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.10D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/572033/Gau-28454.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000749 0.000448 -0.000379 Ang= -0.11 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.001349 -0.000007 -0.002228 Ang= 0.30 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) = -667.104997570 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0093 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 -0.000654062 0.000639133 0.000195050 2 6 0.000588440 -0.001073733 -0.000288884 3 6 0.000153172 -0.000844845 -0.002286725 4 6 0.000749304 0.003798219 0.002212440 5 6 -0.000789715 -0.002921838 -0.000033733 6 6 0.000012674 0.000038688 -0.000243200 7 6 0.000252764 0.000021321 0.000389382 8 6 -0.000935526 -0.000034892 -0.000021870 9 6 -0.000107521 0.000749509 -0.000151644 10 6 0.000233242 -0.000321276 0.000068987 11 1 -0.000061691 -0.000038144 0.000085910 12 1 -0.000125243 0.000022302 -0.000129813 13 1 0.000114237 -0.000215904 -0.000115401 14 1 0.000006497 -0.000307141 0.000025969 15 1 0.000072826 0.000011913 -0.000002731 16 1 -0.000087977 -0.000141187 -0.000328856 17 1 -0.000246036 0.000094292 0.000213569 18 7 -0.004401564 0.008567868 0.001896476 19 8 0.009673529 -0.006958700 -0.002559368 20 8 -0.004704039 -0.000432669 0.000485064 21 1 -0.000065801 -0.000933573 0.000572559 22 8 -0.000084783 0.000101766 0.000193616 23 1 0.000086008 -0.000005776 -0.000016478 24 1 0.000321264 0.000184667 -0.000160320 ------------------------------------------------------------------- Cartesian Forces: Max 0.009673529 RMS 0.002070830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012022182 RMS 0.001245208 Search for a local minimum. Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 9 8 10 DE= -7.09D-04 DEPred=-1.10D-03 R= 6.44D-01 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 1.7838D-01 1.4203D+00 Trust test= 6.44D-01 RLast= 4.73D-01 DXMaxT set to 1.78D-01 ITU= 1 -1 0 -1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.00498 0.00628 0.00740 0.01240 Eigenvalues --- 0.01278 0.01450 0.01668 0.01820 0.02193 Eigenvalues --- 0.02558 0.02805 0.03225 0.03408 0.03592 Eigenvalues --- 0.04249 0.04995 0.05561 0.05684 0.05957 Eigenvalues --- 0.06566 0.07173 0.08079 0.08177 0.09564 Eigenvalues --- 0.09652 0.10723 0.12320 0.15718 0.15752 Eigenvalues --- 0.15987 0.18680 0.19350 0.20186 0.21243 Eigenvalues --- 0.22281 0.22616 0.24292 0.24423 0.25215 Eigenvalues --- 0.26083 0.26300 0.28134 0.28344 0.28515 Eigenvalues --- 0.29686 0.30195 0.31018 0.31742 0.31885 Eigenvalues --- 0.31937 0.31979 0.32004 0.32032 0.32110 Eigenvalues --- 0.33033 0.33183 0.33301 0.34618 0.42959 Eigenvalues --- 0.50019 0.52471 0.55139 0.67735 0.87421 Eigenvalues --- 0.98163 RFO step: Lambda=-3.61361881D-04 EMin= 2.04088712D-03 Quartic linear search produced a step of -0.22570. Iteration 1 RMS(Cart)= 0.01329996 RMS(Int)= 0.00027891 Iteration 2 RMS(Cart)= 0.00028301 RMS(Int)= 0.00004241 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00004241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86056 -0.00007 -0.00016 -0.00026 -0.00042 2.86014 R2 2.89912 0.00014 0.00006 0.00038 0.00044 2.89956 R3 2.06687 -0.00006 0.00024 -0.00050 -0.00026 2.06661 R4 2.08064 0.00022 0.00006 0.00035 0.00041 2.08105 R5 2.88728 -0.00030 -0.00191 0.00146 -0.00046 2.88683 R6 2.28796 0.00017 -0.00058 0.00133 0.00075 2.28870 R7 2.58091 0.00204 0.00142 0.00434 0.00579 2.58669 R8 2.70815 -0.00064 -0.00074 0.00027 -0.00046 2.70769 R9 2.78303 -0.00086 -0.00091 -0.00107 -0.00196 2.78107 R10 2.05468 0.00022 0.00033 0.00025 0.00058 2.05526 R11 2.79327 0.00025 0.00132 0.00004 0.00135 2.79462 R12 2.09955 0.00003 0.00042 -0.00154 -0.00112 2.09843 R13 2.98412 0.00059 -0.00578 0.00725 0.00147 2.98559 R14 2.57459 0.00022 -0.00040 0.00052 0.00009 2.57468 R15 2.05194 -0.00026 0.00019 -0.00070 -0.00052 2.05142 R16 2.69634 0.00068 0.00091 0.00057 0.00146 2.69780 R17 2.05189 0.00006 0.00006 0.00003 0.00009 2.05198 R18 2.81557 0.00027 0.00011 0.00087 0.00098 2.81655 R19 2.90899 0.00010 -0.00014 0.00077 0.00063 2.90962 R20 2.07062 0.00023 0.00037 0.00001 0.00038 2.07100 R21 2.09283 -0.00030 -0.00033 -0.00034 -0.00068 2.09215 R22 2.07202 0.00005 0.00007 0.00006 0.00013 2.07215 R23 2.06556 0.00012 0.00030 -0.00017 0.00013 2.06569 R24 2.30574 -0.01202 -0.00369 -0.01081 -0.01451 2.29123 R25 2.29763 -0.00403 0.00105 -0.00436 -0.00331 2.29432 A1 1.96792 -0.00029 0.00060 -0.00353 -0.00292 1.96500 A2 1.88328 0.00009 -0.00049 0.00190 0.00140 1.88468 A3 1.86739 0.00028 0.00071 0.00040 0.00110 1.86849 A4 1.95854 -0.00001 -0.00147 0.00189 0.00041 1.95895 A5 1.92484 -0.00010 0.00077 -0.00212 -0.00134 1.92350 A6 1.85617 0.00006 -0.00008 0.00176 0.00168 1.85785 A7 2.04025 0.00022 0.00191 -0.00252 -0.00061 2.03964 A8 2.17163 0.00003 -0.00021 0.00124 0.00102 2.17266 A9 2.07129 -0.00025 -0.00173 0.00125 -0.00049 2.07080 A10 2.05908 0.00013 0.00106 -0.00111 -0.00003 2.05904 A11 2.12797 0.00007 -0.00066 0.00086 0.00022 2.12819 A12 2.09563 -0.00020 -0.00081 0.00044 -0.00026 2.09537 A13 2.11077 0.00018 0.00018 -0.00013 0.00000 2.11077 A14 2.08300 0.00041 0.00103 0.00104 0.00190 2.08490 A15 2.08932 -0.00060 -0.00141 -0.00124 -0.00282 2.08651 A16 2.03980 -0.00008 -0.00014 -0.00104 -0.00112 2.03868 A17 1.84773 0.00040 -0.00221 0.00445 0.00226 1.84998 A18 1.99187 -0.00224 0.00104 -0.01127 -0.01024 1.98164 A19 1.85318 -0.00005 -0.00456 0.00984 0.00529 1.85847 A20 1.94819 0.00203 0.00144 0.00463 0.00603 1.95422 A21 1.74918 0.00002 0.00413 -0.00512 -0.00102 1.74816 A22 2.10028 -0.00001 -0.00016 0.00091 0.00078 2.10106 A23 2.05036 0.00023 -0.00133 0.00237 0.00105 2.05141 A24 2.13206 -0.00022 0.00132 -0.00318 -0.00185 2.13020 A25 2.10846 0.00025 0.00014 0.00047 0.00060 2.10906 A26 2.09830 -0.00016 0.00139 -0.00222 -0.00082 2.09748 A27 2.07521 -0.00010 -0.00152 0.00182 0.00030 2.07551 A28 2.10198 -0.00021 0.00033 -0.00130 -0.00095 2.10102 A29 2.08278 -0.00001 -0.00001 0.00009 0.00008 2.08286 A30 2.09771 0.00021 -0.00036 0.00118 0.00080 2.09851 A31 1.98090 -0.00006 0.00006 -0.00064 -0.00059 1.98031 A32 1.92091 0.00005 0.00074 -0.00127 -0.00053 1.92038 A33 1.84971 0.00007 -0.00087 0.00264 0.00177 1.85148 A34 1.96115 -0.00005 -0.00050 -0.00017 -0.00067 1.96048 A35 1.90691 -0.00001 0.00050 -0.00066 -0.00016 1.90676 A36 1.83500 0.00001 0.00005 0.00036 0.00041 1.83540 A37 1.94791 -0.00007 0.00010 -0.00110 -0.00099 1.94692 A38 1.92399 -0.00002 0.00009 -0.00014 -0.00005 1.92394 A39 1.92228 -0.00006 -0.00023 -0.00034 -0.00058 1.92171 A40 1.90662 0.00007 0.00034 0.00016 0.00050 1.90711 A41 1.89925 0.00007 -0.00020 0.00053 0.00034 1.89958 A42 1.86159 0.00001 -0.00011 0.00100 0.00089 1.86248 A43 2.03218 -0.00288 -0.00136 -0.00869 -0.00982 2.02236 A44 1.99750 0.00362 0.00114 0.00476 0.00613 2.00364 A45 2.25348 -0.00075 -0.00104 0.00388 0.00307 2.25656 D1 0.49629 0.00026 -0.00695 0.01862 0.01167 0.50797 D2 -2.65065 -0.00003 -0.00929 0.01213 0.00285 -2.64780 D3 2.66918 0.00013 -0.00879 0.02002 0.01123 2.68041 D4 -0.47776 -0.00017 -0.01112 0.01353 0.00241 -0.47535 D5 -1.62286 0.00038 -0.00877 0.02316 0.01439 -1.60846 D6 1.51339 0.00009 -0.01110 0.01667 0.00557 1.51895 D7 -0.93122 -0.00012 0.00473 -0.01312 -0.00839 -0.93961 D8 1.19086 -0.00009 0.00529 -0.01376 -0.00847 1.18240 D9 -3.04278 -0.00012 0.00507 -0.01283 -0.00776 -3.05055 D10 -3.06225 -0.00002 0.00603 -0.01441 -0.00837 -3.07062 D11 -0.94017 0.00001 0.00660 -0.01504 -0.00845 -0.94861 D12 1.10937 -0.00002 0.00637 -0.01411 -0.00774 1.10163 D13 1.15500 -0.00003 0.00657 -0.01642 -0.00985 1.14515 D14 -3.00611 0.00001 0.00713 -0.01706 -0.00992 -3.01603 D15 -0.95657 -0.00003 0.00691 -0.01613 -0.00922 -0.96579 D16 3.05910 -0.00023 -0.00333 -0.00718 -0.01049 3.04861 D17 -0.04821 -0.00023 0.00545 -0.01376 -0.00832 -0.05652 D18 -0.07746 0.00004 -0.00115 -0.00108 -0.00221 -0.07967 D19 3.09841 0.00005 0.00763 -0.00766 -0.00003 3.09838 D20 3.09191 -0.00028 -0.00158 -0.00427 -0.00587 3.08605 D21 -0.03507 0.00051 0.00598 0.02197 0.02796 -0.00710 D22 -0.08330 -0.00028 -0.01018 0.00220 -0.00799 -0.09130 D23 3.07290 0.00052 -0.00262 0.02844 0.02584 3.09874 D24 3.14064 0.00004 -0.00158 -0.00013 -0.00172 3.13892 D25 0.03965 0.00004 -0.00062 0.00087 0.00024 0.03988 D26 0.03404 0.00004 0.00730 -0.00682 0.00050 0.03453 D27 -3.06696 0.00004 0.00826 -0.00582 0.00245 -3.06450 D28 0.13533 0.00042 0.00570 0.00476 0.01044 0.14577 D29 -1.92337 0.00025 0.01308 -0.01032 0.00275 -1.92062 D30 2.45333 0.00102 0.00897 -0.00164 0.00735 2.46067 D31 -3.02093 -0.00037 -0.00183 -0.02156 -0.02338 -3.04431 D32 1.20355 -0.00054 0.00555 -0.03663 -0.03107 1.17249 D33 -0.70293 0.00023 0.00145 -0.02795 -0.02648 -0.72941 D34 -0.14374 -0.00038 0.00192 -0.00776 -0.00584 -0.14957 D35 3.03067 -0.00039 0.00623 -0.01102 -0.00477 3.02589 D36 1.91200 0.00005 -0.00417 0.00441 0.00021 1.91221 D37 -1.19678 0.00003 0.00013 0.00115 0.00127 -1.19550 D38 -2.48125 0.00093 -0.00112 0.00553 0.00443 -2.47682 D39 0.69316 0.00091 0.00318 0.00228 0.00549 0.69865 D40 0.23617 0.00119 -0.02779 0.08490 0.05711 0.29327 D41 -2.91183 -0.00118 -0.04972 0.07869 0.02897 -2.88286 D42 2.59686 0.00091 -0.02540 0.07669 0.05129 2.64815 D43 -0.55113 -0.00146 -0.04733 0.07048 0.02315 -0.52798 D44 -1.73000 0.00158 -0.02797 0.08691 0.05894 -1.67107 D45 1.40519 -0.00079 -0.04990 0.08071 0.03080 1.43599 D46 0.10106 0.00018 -0.00475 0.00356 -0.00119 0.09987 D47 -3.09419 0.00007 -0.00448 0.00513 0.00064 -3.09355 D48 -3.07492 0.00021 -0.00935 0.00709 -0.00224 -3.07716 D49 0.01301 0.00009 -0.00908 0.00866 -0.00041 0.01260 D50 -0.04370 -0.00002 0.00028 0.00388 0.00416 -0.03954 D51 3.05695 -0.00002 -0.00068 0.00285 0.00217 3.05912 D52 -3.13233 0.00010 -0.00007 0.00246 0.00239 -3.12994 D53 -0.03168 0.00009 -0.00103 0.00142 0.00040 -0.03128 D54 -0.48065 0.00003 -0.00239 0.00595 0.00356 -0.47708 D55 -2.69554 0.00011 -0.00237 0.00773 0.00536 -2.69018 D56 1.61214 0.00003 -0.00232 0.00653 0.00421 1.61635 D57 2.70144 0.00004 -0.00145 0.00701 0.00556 2.70700 D58 0.48655 0.00012 -0.00143 0.00878 0.00736 0.49390 D59 -1.48896 0.00004 -0.00138 0.00758 0.00621 -1.48275 D60 0.92785 0.00005 0.00034 0.00039 0.00074 0.92859 D61 -1.20426 0.00007 -0.00007 0.00118 0.00112 -1.20314 D62 3.05278 -0.00003 -0.00002 -0.00039 -0.00040 3.05238 D63 3.12147 0.00002 0.00098 -0.00201 -0.00103 3.12045 D64 0.98937 0.00004 0.00057 -0.00122 -0.00064 0.98872 D65 -1.03678 -0.00005 0.00062 -0.00279 -0.00216 -1.03894 D66 -1.13212 0.00000 0.00106 -0.00208 -0.00102 -1.13313 D67 3.01896 0.00002 0.00065 -0.00128 -0.00064 3.01833 D68 0.99282 -0.00007 0.00070 -0.00285 -0.00215 0.99066 Item Value Threshold Converged? Maximum Force 0.012022 0.000450 NO RMS Force 0.001245 0.000300 NO Maximum Displacement 0.097882 0.001800 NO RMS Displacement 0.013257 0.001200 NO Predicted change in Energy=-2.604714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031129 0.117315 0.024250 2 6 0 -0.135985 0.068594 1.533349 3 6 0 1.175600 0.025504 2.315388 4 6 0 1.111419 0.093332 3.681019 5 6 0 2.328341 -0.012476 4.501840 6 6 0 3.620696 -0.001909 3.783014 7 6 0 3.653247 -0.073689 2.422834 8 6 0 2.447678 -0.038065 1.659015 9 6 0 2.503199 -0.011460 0.169835 10 6 0 1.235444 -0.571320 -0.501017 11 1 0 1.180161 -1.652228 -0.325022 12 1 0 1.317658 -0.432679 -1.582186 13 1 0 3.414306 -0.509467 -0.180775 14 1 0 2.626953 1.051610 -0.113509 15 1 0 4.604679 -0.110699 1.900817 16 1 0 4.526757 0.031927 4.379971 17 1 0 2.263882 -0.992646 5.019712 18 7 0 2.336408 0.960455 5.746604 19 8 0 1.261837 1.425212 6.061847 20 8 0 3.420687 1.104192 6.273601 21 1 0 0.142552 0.181711 4.167179 22 8 0 -1.179036 0.075947 2.148836 23 1 0 -0.942964 -0.320135 -0.391875 24 1 0 -0.034567 1.179714 -0.265644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513521 0.000000 3 C 2.591127 1.527644 0.000000 4 C 3.831181 2.483770 1.368819 0.000000 5 C 5.062880 3.858939 2.472008 1.471680 0.000000 6 C 5.241979 4.379339 2.851871 2.513154 1.478852 7 C 4.400491 3.894831 2.481959 2.841094 2.466047 8 C 2.973396 2.588915 1.432847 2.427211 2.845443 9 C 2.541771 2.971678 2.523348 3.778419 4.335533 10 C 1.534383 2.535537 2.879569 4.236339 5.151243 11 H 2.172671 2.854297 3.128350 4.370363 5.225486 12 H 2.168492 3.474321 3.926983 5.293443 6.181700 13 H 3.507979 3.984587 3.395413 4.536530 4.832515 14 H 2.820866 3.363374 3.009794 4.196853 4.745829 15 H 5.006417 4.758264 3.456734 3.926018 3.457844 16 H 6.305071 5.463128 3.936090 3.486666 2.202239 17 H 5.608362 4.363521 3.087775 2.073552 1.110441 18 N 6.249916 4.965849 3.740969 2.553261 1.579905 19 O 6.311492 4.929667 4.000322 2.732192 2.374448 20 O 7.207174 6.016010 4.676691 3.616081 2.362056 21 H 4.147068 2.650932 2.126198 1.087596 2.219770 22 O 2.415215 1.211129 2.361058 2.755734 4.224469 23 H 1.093602 2.123396 3.455004 4.580383 5.894450 24 H 1.101246 2.116896 3.075457 4.250842 5.452849 6 7 8 9 10 6 C 0.000000 7 C 1.362461 0.000000 8 C 2.426654 1.427615 0.000000 9 C 3.782057 2.530314 1.490452 0.000000 10 C 4.936251 3.826528 2.533695 1.539704 0.000000 11 H 5.055267 4.019783 2.854562 2.165048 1.096537 12 H 5.854478 4.650165 3.455148 2.156967 1.093118 13 H 4.001479 2.650618 2.131060 1.095926 2.203139 14 H 4.156960 2.958481 2.088390 1.107121 2.172639 15 H 2.126670 1.085861 2.171727 2.724402 4.163259 16 H 1.085565 2.145824 3.425065 4.671394 5.917829 17 H 2.086127 3.085222 3.498470 4.953918 5.631487 18 N 2.535986 3.721689 4.209253 5.663285 6.526195 19 O 3.576866 4.605210 4.788771 6.190381 6.859885 20 O 2.732488 4.033596 4.852412 6.272354 7.312871 21 H 3.504109 3.928479 3.413619 4.646368 4.853197 22 O 5.070900 4.842358 3.661418 4.181261 3.642854 23 H 6.193380 5.395228 3.972678 3.505259 2.195556 24 H 5.581112 4.732749 3.368804 2.837040 2.175879 11 12 13 14 15 11 H 0.000000 12 H 1.756891 0.000000 13 H 2.513585 2.523050 0.000000 14 H 3.073871 2.464625 1.749689 0.000000 15 H 4.365546 4.799946 2.430849 3.052846 0.000000 16 H 6.014403 6.786862 4.725575 4.984012 2.484476 17 H 5.493240 6.692829 5.348084 5.537216 3.998083 18 N 6.710266 7.529265 6.201319 5.868019 4.591569 19 O 7.090092 7.866772 6.880874 6.335466 5.554079 20 O 7.493974 8.276357 6.653038 6.436455 4.690314 21 H 4.961838 5.900301 5.485144 5.025262 5.013230 22 O 3.830453 4.518042 5.183491 4.533836 5.792039 23 H 2.507309 2.557327 4.366487 3.834512 6.006384 24 H 3.082043 2.482258 3.841258 2.668941 5.280277 16 17 18 19 20 16 H 0.000000 17 H 2.565078 0.000000 18 N 2.743626 2.085242 0.000000 19 O 3.928060 2.817122 1.212468 0.000000 20 O 2.441102 2.703177 1.214104 2.192836 0.000000 21 H 4.391921 2.570207 2.813188 2.527619 4.004267 22 O 6.126662 4.608417 5.107312 4.805209 6.263261 23 H 7.267208 6.326247 7.076377 7.039738 8.093129 24 H 6.610964 6.159303 6.466586 6.463596 7.396365 21 22 23 24 21 H 0.000000 22 O 2.414848 0.000000 23 H 4.713297 2.582212 0.000000 24 H 4.547231 2.890990 1.758030 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 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 3.189673 0.768920 0.337896 2 6 0 1.825780 1.314533 -0.026589 3 6 0 0.684514 0.304741 -0.133969 4 6 0 -0.578787 0.784379 -0.352338 5 6 0 -1.715078 -0.132707 -0.535740 6 6 0 -1.461221 -1.567779 -0.284490 7 6 0 -0.192187 -2.016432 -0.073386 8 6 0 0.899428 -1.102299 0.030648 9 6 0 2.264370 -1.598279 0.365890 10 6 0 3.391644 -0.676771 -0.134877 11 1 0 3.431174 -0.715614 -1.230012 12 1 0 4.348681 -1.060556 0.228021 13 1 0 2.384734 -2.630407 0.017643 14 1 0 2.305977 -1.658712 1.470577 15 1 0 -0.004291 -3.076739 0.066393 16 1 0 -2.313389 -2.239864 -0.308213 17 1 0 -2.008411 -0.046832 -1.603289 18 7 0 -3.044485 0.362896 0.159353 19 8 0 -3.073825 1.534378 0.470558 20 8 0 -3.907455 -0.483895 0.270151 21 1 0 -0.736523 1.857228 -0.435890 22 8 0 1.585254 2.485491 -0.221111 23 1 0 3.944598 1.447017 -0.069828 24 1 0 3.278241 0.826567 1.434060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3904467 0.4556517 0.3546950 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 864.5128239885 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.14D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572033/Gau-28454.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000100 -0.000071 -0.000926 Ang= 0.11 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) = -667.105290293 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0093 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 -0.000317008 0.000269494 0.000220220 2 6 0.000017570 -0.000038683 0.000277400 3 6 0.000076983 -0.000207832 0.000234416 4 6 0.000060942 0.000006248 -0.000824304 5 6 0.000777803 -0.001408880 -0.001667015 6 6 -0.000495059 -0.000211505 0.000057081 7 6 0.000071337 -0.000025775 0.000316484 8 6 -0.000803609 0.000699798 0.000287856 9 6 -0.000171432 0.000030329 -0.000063285 10 6 0.000247696 -0.000134196 -0.000002331 11 1 -0.000034896 0.000007918 0.000005352 12 1 -0.000056573 -0.000051913 -0.000085100 13 1 0.000070437 -0.000126390 -0.000090277 14 1 0.000060058 -0.000151933 0.000139399 15 1 0.000005081 0.000005098 -0.000075174 16 1 0.000064333 0.000011290 -0.000103640 17 1 -0.000203350 0.000021973 0.000252520 18 7 0.000430845 0.001263376 0.000701360 19 8 0.001107985 -0.000584963 0.000275189 20 8 -0.001550686 0.000460804 0.000437926 21 1 0.000152566 0.000402098 -0.000012737 22 8 0.000298680 -0.000294780 -0.000220775 23 1 0.000021289 0.000007898 -0.000022712 24 1 0.000169006 0.000050527 -0.000037855 ------------------------------------------------------------------- Cartesian Forces: Max 0.001667015 RMS 0.000465102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001815486 RMS 0.000321513 Search for a local minimum. Step number 11 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 8 10 11 DE= -2.93D-04 DEPred=-2.60D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 3.0000D-01 4.0235D-01 Trust test= 1.12D+00 RLast= 1.34D-01 DXMaxT set to 3.00D-01 ITU= 1 1 -1 0 -1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.00511 0.00624 0.00713 0.01234 Eigenvalues --- 0.01316 0.01467 0.01665 0.01850 0.02348 Eigenvalues --- 0.02565 0.02804 0.03227 0.03468 0.03600 Eigenvalues --- 0.04265 0.04999 0.05535 0.05577 0.05968 Eigenvalues --- 0.06564 0.07137 0.08067 0.08165 0.09519 Eigenvalues --- 0.09648 0.10715 0.12315 0.15626 0.15779 Eigenvalues --- 0.15933 0.17934 0.18669 0.20148 0.21206 Eigenvalues --- 0.22223 0.22656 0.24155 0.24441 0.24916 Eigenvalues --- 0.25288 0.27384 0.28338 0.28399 0.29453 Eigenvalues --- 0.29921 0.31004 0.31558 0.31781 0.31891 Eigenvalues --- 0.31937 0.31969 0.32002 0.32030 0.32411 Eigenvalues --- 0.33165 0.33283 0.33722 0.35164 0.43315 Eigenvalues --- 0.50024 0.52517 0.55196 0.66162 0.83682 Eigenvalues --- 0.96930 RFO step: Lambda=-1.29246981D-04 EMin= 1.70752916D-03 Quartic linear search produced a step of 0.17697. Iteration 1 RMS(Cart)= 0.02062442 RMS(Int)= 0.00065388 Iteration 2 RMS(Cart)= 0.00067455 RMS(Int)= 0.00001426 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00001425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86014 -0.00009 -0.00007 -0.00070 -0.00079 2.85935 R2 2.89956 0.00013 0.00008 0.00018 0.00025 2.89981 R3 2.06661 -0.00001 -0.00005 -0.00008 -0.00013 2.06648 R4 2.08105 0.00006 0.00007 0.00040 0.00047 2.08153 R5 2.88683 -0.00027 -0.00008 -0.00012 -0.00020 2.88663 R6 2.28870 -0.00037 0.00013 -0.00078 -0.00065 2.28805 R7 2.58669 -0.00077 0.00102 -0.00302 -0.00199 2.58470 R8 2.70769 -0.00070 -0.00008 -0.00146 -0.00154 2.70615 R9 2.78107 0.00011 -0.00035 -0.00002 -0.00037 2.78071 R10 2.05526 -0.00011 0.00010 -0.00026 -0.00016 2.05510 R11 2.79462 -0.00047 0.00024 -0.00236 -0.00212 2.79250 R12 2.09843 0.00011 -0.00020 -0.00030 -0.00050 2.09793 R13 2.98559 0.00182 0.00026 0.01361 0.01387 2.99945 R14 2.57468 -0.00013 0.00002 0.00002 0.00004 2.57472 R15 2.05142 -0.00000 -0.00009 -0.00009 -0.00018 2.05124 R16 2.69780 0.00019 0.00026 -0.00067 -0.00042 2.69739 R17 2.05198 0.00004 0.00002 0.00019 0.00021 2.05219 R18 2.81655 0.00002 0.00017 0.00033 0.00051 2.81706 R19 2.90962 -0.00009 0.00011 -0.00005 0.00006 2.90968 R20 2.07100 0.00014 0.00007 0.00057 0.00064 2.07164 R21 2.09215 -0.00017 -0.00012 -0.00043 -0.00055 2.09161 R22 2.07215 -0.00001 0.00002 0.00012 0.00015 2.07230 R23 2.06569 0.00007 0.00002 0.00029 0.00031 2.06600 R24 2.29123 -0.00114 -0.00257 0.00083 -0.00174 2.28950 R25 2.29432 -0.00114 -0.00059 -0.00150 -0.00208 2.29224 A1 1.96500 -0.00013 -0.00052 -0.00279 -0.00336 1.96164 A2 1.88468 0.00007 0.00025 0.00140 0.00167 1.88635 A3 1.86849 0.00009 0.00019 0.00067 0.00087 1.86935 A4 1.95895 -0.00005 0.00007 0.00083 0.00092 1.95987 A5 1.92350 0.00001 -0.00024 -0.00128 -0.00151 1.92199 A6 1.85785 0.00003 0.00030 0.00143 0.00172 1.85957 A7 2.03964 0.00005 -0.00011 -0.00151 -0.00166 2.03798 A8 2.17266 -0.00006 0.00018 0.00169 0.00189 2.17454 A9 2.07080 0.00000 -0.00009 -0.00012 -0.00019 2.07061 A10 2.05904 0.00002 -0.00001 0.00020 0.00021 2.05925 A11 2.12819 0.00010 0.00004 -0.00010 -0.00009 2.12810 A12 2.09537 -0.00012 -0.00005 -0.00008 -0.00012 2.09526 A13 2.11077 0.00032 0.00000 0.00108 0.00105 2.11182 A14 2.08490 -0.00011 0.00034 0.00006 0.00037 2.08527 A15 2.08651 -0.00021 -0.00050 -0.00089 -0.00142 2.08509 A16 2.03868 -0.00013 -0.00020 -0.00099 -0.00118 2.03750 A17 1.84998 0.00013 0.00040 0.00234 0.00269 1.85268 A18 1.98164 -0.00068 -0.00181 -0.00645 -0.00826 1.97338 A19 1.85847 0.00008 0.00094 0.00629 0.00723 1.86570 A20 1.95422 0.00076 0.00107 0.00610 0.00716 1.96138 A21 1.74816 -0.00015 -0.00018 -0.00747 -0.00768 1.74047 A22 2.10106 -0.00017 0.00014 -0.00040 -0.00027 2.10079 A23 2.05141 0.00021 0.00019 0.00235 0.00254 2.05395 A24 2.13020 -0.00004 -0.00033 -0.00190 -0.00223 2.12797 A25 2.10906 0.00005 0.00011 0.00063 0.00073 2.10979 A26 2.09748 0.00004 -0.00015 -0.00034 -0.00048 2.09699 A27 2.07551 -0.00010 0.00005 -0.00018 -0.00013 2.07539 A28 2.10102 0.00003 -0.00017 -0.00076 -0.00093 2.10009 A29 2.08286 0.00006 0.00001 0.00115 0.00114 2.08401 A30 2.09851 -0.00008 0.00014 -0.00019 -0.00004 2.09847 A31 1.98031 -0.00000 -0.00010 0.00043 0.00031 1.98062 A32 1.92038 0.00007 -0.00009 -0.00044 -0.00053 1.91985 A33 1.85148 -0.00010 0.00031 0.00012 0.00043 1.85192 A34 1.96048 -0.00006 -0.00012 -0.00043 -0.00054 1.95994 A35 1.90676 0.00009 -0.00003 0.00061 0.00058 1.90734 A36 1.83540 0.00000 0.00007 -0.00029 -0.00022 1.83519 A37 1.94692 -0.00011 -0.00018 -0.00138 -0.00158 1.94534 A38 1.92394 -0.00001 -0.00001 -0.00018 -0.00019 1.92375 A39 1.92171 0.00002 -0.00010 0.00033 0.00024 1.92195 A40 1.90711 0.00005 0.00009 0.00057 0.00066 1.90778 A41 1.89958 0.00008 0.00006 0.00083 0.00090 1.90048 A42 1.86248 -0.00003 0.00016 -0.00009 0.00006 1.86254 A43 2.02236 -0.00032 -0.00174 -0.00327 -0.00507 2.01730 A44 2.00364 0.00154 0.00109 0.00492 0.00595 2.00959 A45 2.25656 -0.00123 0.00054 -0.00193 -0.00144 2.25511 D1 0.50797 0.00014 0.00207 0.01544 0.01750 0.52547 D2 -2.64780 0.00015 0.00050 0.02006 0.02056 -2.62724 D3 2.68041 0.00003 0.00199 0.01563 0.01761 2.69803 D4 -0.47535 0.00005 0.00043 0.02024 0.02066 -0.45469 D5 -1.60846 0.00015 0.00255 0.01829 0.02084 -1.58762 D6 1.51895 0.00016 0.00099 0.02290 0.02390 1.54285 D7 -0.93961 -0.00002 -0.00148 -0.01014 -0.01161 -0.95122 D8 1.18240 -0.00003 -0.00150 -0.01047 -0.01197 1.17043 D9 -3.05055 -0.00006 -0.00137 -0.01050 -0.01186 -3.06241 D10 -3.07062 0.00003 -0.00148 -0.01052 -0.01199 -3.08261 D11 -0.94861 0.00001 -0.00149 -0.01086 -0.01235 -0.96097 D12 1.10163 -0.00002 -0.00137 -0.01088 -0.01225 1.08938 D13 1.14515 0.00002 -0.00174 -0.01200 -0.01374 1.13140 D14 -3.01603 0.00000 -0.00176 -0.01234 -0.01410 -3.03013 D15 -0.96579 -0.00003 -0.00163 -0.01236 -0.01400 -0.97978 D16 3.04861 -0.00010 -0.00186 -0.00858 -0.01043 3.03817 D17 -0.05652 -0.00009 -0.00147 -0.00899 -0.01047 -0.06699 D18 -0.07967 -0.00011 -0.00039 -0.01292 -0.01331 -0.09299 D19 3.09838 -0.00010 -0.00001 -0.01334 -0.01335 3.08503 D20 3.08605 -0.00005 -0.00104 -0.00425 -0.00529 3.08076 D21 -0.00710 -0.00011 0.00495 -0.01025 -0.00529 -0.01239 D22 -0.09130 -0.00005 -0.00141 -0.00384 -0.00525 -0.09655 D23 3.09874 -0.00011 0.00457 -0.00984 -0.00525 3.09349 D24 3.13892 0.00005 -0.00030 0.00101 0.00070 3.13963 D25 0.03988 -0.00006 0.00004 -0.00429 -0.00425 0.03563 D26 0.03453 0.00006 0.00009 0.00057 0.00066 0.03520 D27 -3.06450 -0.00005 0.00043 -0.00472 -0.00429 -3.06880 D28 0.14577 0.00005 0.00185 0.00504 0.00688 0.15265 D29 -1.92062 -0.00007 0.00049 -0.00406 -0.00358 -1.92420 D30 2.46067 0.00035 0.00130 0.00638 0.00769 2.46837 D31 -3.04431 0.00012 -0.00414 0.01107 0.00693 -3.03738 D32 1.17249 -0.00001 -0.00550 0.00197 -0.00353 1.16896 D33 -0.72941 0.00041 -0.00469 0.01241 0.00775 -0.72166 D34 -0.14957 -0.00002 -0.00103 -0.00300 -0.00403 -0.15361 D35 3.02589 -0.00010 -0.00084 -0.00454 -0.00539 3.02050 D36 1.91221 0.00013 0.00004 0.00397 0.00400 1.91621 D37 -1.19550 0.00005 0.00023 0.00243 0.00264 -1.19286 D38 -2.47682 0.00033 0.00078 0.00127 0.00208 -2.47474 D39 0.69865 0.00026 0.00097 -0.00027 0.00072 0.69937 D40 0.29327 0.00026 0.01011 0.06922 0.07935 0.37262 D41 -2.88286 -0.00016 0.00513 0.06130 0.06645 -2.81641 D42 2.64815 0.00016 0.00908 0.06749 0.07657 2.72472 D43 -0.52798 -0.00026 0.00410 0.05957 0.06367 -0.46431 D44 -1.67107 0.00045 0.01043 0.07302 0.08342 -1.58764 D45 1.43599 0.00003 0.00545 0.06510 0.07053 1.50651 D46 0.09987 0.00006 -0.00021 0.00012 -0.00009 0.09979 D47 -3.09355 -0.00000 0.00011 0.00273 0.00284 -3.09071 D48 -3.07716 0.00015 -0.00040 0.00182 0.00143 -3.07573 D49 0.01260 0.00008 -0.00007 0.00443 0.00435 0.01695 D50 -0.03954 -0.00007 0.00074 0.00131 0.00204 -0.03750 D51 3.05912 0.00004 0.00038 0.00669 0.00707 3.06618 D52 -3.12994 -0.00001 0.00042 -0.00126 -0.00084 -3.13078 D53 -0.03128 0.00010 0.00007 0.00412 0.00419 -0.02710 D54 -0.47708 0.00007 0.00063 0.00970 0.01033 -0.46675 D55 -2.69018 0.00010 0.00095 0.01030 0.01125 -2.67893 D56 1.61635 0.00012 0.00075 0.01078 0.01152 1.62788 D57 2.70700 -0.00004 0.00098 0.00442 0.00540 2.71241 D58 0.49390 -0.00001 0.00130 0.00502 0.00632 0.50022 D59 -1.48275 0.00001 0.00110 0.00550 0.00660 -1.47615 D60 0.92859 -0.00006 0.00013 -0.00273 -0.00261 0.92597 D61 -1.20314 -0.00001 0.00020 -0.00198 -0.00178 -1.20492 D62 3.05238 -0.00005 -0.00007 -0.00265 -0.00272 3.04966 D63 3.12045 -0.00002 -0.00018 -0.00334 -0.00353 3.11692 D64 0.98872 0.00002 -0.00011 -0.00259 -0.00270 0.98602 D65 -1.03894 -0.00001 -0.00038 -0.00325 -0.00364 -1.04258 D66 -1.13313 -0.00000 -0.00018 -0.00357 -0.00375 -1.13688 D67 3.01833 0.00005 -0.00011 -0.00281 -0.00292 3.01541 D68 0.99066 0.00001 -0.00038 -0.00348 -0.00386 0.98680 Item Value Threshold Converged? Maximum Force 0.001815 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.138447 0.001800 NO RMS Displacement 0.020611 0.001200 NO Predicted change in Energy=-7.510599D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028191 0.127937 0.025062 2 6 0 -0.134119 0.068133 1.533270 3 6 0 1.178178 0.026615 2.313988 4 6 0 1.115728 0.097044 3.678510 5 6 0 2.331863 -0.013585 4.499513 6 6 0 3.622824 -0.001863 3.780509 7 6 0 3.654293 -0.073114 2.420256 8 6 0 2.448801 -0.038208 1.656694 9 6 0 2.504043 -0.020168 0.167105 10 6 0 1.231573 -0.572952 -0.500754 11 1 0 1.167567 -1.652825 -0.320924 12 1 0 1.312795 -0.438619 -1.582707 13 1 0 3.410786 -0.528778 -0.180645 14 1 0 2.637832 1.039719 -0.122400 15 1 0 4.605634 -0.111935 1.897979 16 1 0 4.530605 0.033649 4.374579 17 1 0 2.263095 -0.990019 5.023288 18 7 0 2.328267 0.962715 5.750979 19 8 0 1.237816 1.351949 6.107722 20 8 0 3.416262 1.171073 6.245171 21 1 0 0.148066 0.191338 4.165768 22 8 0 -1.176356 0.062510 2.149478 23 1 0 -0.944488 -0.294546 -0.396517 24 1 0 -0.015051 1.192669 -0.256841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513105 0.000000 3 C 2.589358 1.527537 0.000000 4 C 3.828471 2.482944 1.367765 0.000000 5 C 5.060691 3.858283 2.471665 1.471486 0.000000 6 C 5.239288 4.378311 2.850928 2.511119 1.477730 7 C 4.397507 3.893426 2.480401 2.838392 2.464888 8 C 2.970744 2.588054 1.432034 2.425514 2.845330 9 C 2.540536 2.972222 2.523729 3.777714 4.335833 10 C 1.534514 2.532461 2.878385 4.234214 5.150360 11 H 2.172708 2.845017 3.124643 4.365800 5.222960 12 H 2.168906 3.472703 3.926677 5.292086 6.181630 13 H 3.507157 3.982481 3.393551 4.533434 4.830463 14 H 2.821484 3.371785 3.015453 4.201470 4.750279 15 H 5.003768 4.757174 3.455390 3.923444 3.456542 16 H 6.301572 5.462040 3.935080 3.485673 2.202795 17 H 5.610890 4.364235 3.090453 2.075231 1.110177 18 N 6.247869 4.965148 3.743247 2.552404 1.587243 19 O 6.332435 4.945301 4.019016 2.736926 2.376543 20 O 7.186247 6.001975 4.666156 3.610228 2.372057 21 H 4.144940 2.650444 2.125407 1.087512 2.218637 22 O 2.415720 1.210785 2.360547 2.755500 4.223276 23 H 1.093536 2.124220 3.457700 4.582977 5.897841 24 H 1.101497 2.117370 3.064741 4.238637 5.439298 6 7 8 9 10 6 C 0.000000 7 C 1.362481 0.000000 8 C 2.426981 1.427395 0.000000 9 C 3.782683 2.530330 1.490722 0.000000 10 C 4.936946 3.827756 2.534202 1.539736 0.000000 11 H 5.057244 4.024098 2.856488 2.165619 1.096614 12 H 5.855858 4.651873 3.456090 2.157780 1.093281 13 H 4.001667 2.651719 2.131170 1.096265 2.203041 14 H 4.157860 2.955790 2.088740 1.106831 2.172884 15 H 2.126487 1.085970 2.171539 2.724158 4.165423 16 H 1.085471 2.144458 3.424320 4.670406 5.917808 17 H 2.090411 3.090618 3.503482 4.957941 5.634982 18 N 2.547360 3.731622 4.216579 5.672442 6.530327 19 O 3.596803 4.633311 4.817745 6.227115 6.883113 20 O 2.737336 4.029223 4.842774 6.260518 7.302191 21 H 3.501385 3.925606 3.411968 4.645930 4.851243 22 O 5.069175 4.840133 3.659883 4.181145 3.636711 23 H 6.196253 5.397410 3.974392 3.505041 2.196273 24 H 5.564283 4.715204 3.353691 2.827815 2.175082 11 12 13 14 15 11 H 0.000000 12 H 1.757123 0.000000 13 H 2.513004 2.524969 0.000000 14 H 3.074229 2.464488 1.749581 0.000000 15 H 4.372434 4.802571 2.433536 3.046389 0.000000 16 H 6.016808 6.787238 4.724445 4.981726 2.482009 17 H 5.495462 6.696736 5.348912 5.544220 4.003258 18 N 6.712398 7.535109 6.211325 5.882035 4.602921 19 O 7.096555 7.896483 6.913934 6.393117 5.586330 20 O 7.492973 8.263858 6.646851 6.416321 4.686021 21 H 4.956887 5.899017 5.482264 5.030613 5.010465 22 O 3.813036 4.514001 5.178896 4.545811 5.790086 23 H 2.512252 2.554041 4.366906 3.832547 6.008487 24 H 3.082131 2.486402 3.834781 2.660687 5.262697 16 17 18 19 20 16 H 0.000000 17 H 2.571055 0.000000 18 N 2.758248 2.084934 0.000000 19 O 3.947677 2.777050 1.211549 0.000000 20 O 2.456544 2.737354 1.213001 2.190259 0.000000 21 H 4.390344 2.569882 2.803782 2.511127 3.995611 22 O 6.125465 4.603958 5.105249 4.812336 6.252660 23 H 7.269643 6.336131 7.076958 7.055390 8.079369 24 H 6.592145 6.150922 6.452745 6.488660 7.351908 21 22 23 24 21 H 0.000000 22 O 2.415806 0.000000 23 H 4.716376 2.581345 0.000000 24 H 4.537482 2.901079 1.759309 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 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 3.183091 0.775808 0.357008 2 6 0 1.820462 1.318223 -0.015170 3 6 0 0.683802 0.304067 -0.128571 4 6 0 -0.581127 0.778851 -0.341445 5 6 0 -1.712938 -0.140979 -0.536857 6 6 0 -1.453429 -1.575424 -0.294557 7 6 0 -0.182524 -2.019723 -0.085385 8 6 0 0.905443 -1.102344 0.025065 9 6 0 2.273990 -1.596490 0.349335 10 6 0 3.395570 -0.660985 -0.138183 11 1 0 3.434911 -0.682382 -1.233882 12 1 0 4.355617 -1.043572 0.218469 13 1 0 2.398994 -2.622013 -0.017372 14 1 0 2.318279 -1.676335 1.452393 15 1 0 0.009859 -3.080501 0.045269 16 1 0 -2.301190 -2.252797 -0.321242 17 1 0 -2.010737 -0.042331 -1.601787 18 7 0 -3.047753 0.358139 0.162064 19 8 0 -3.102295 1.545184 0.398289 20 8 0 -3.889359 -0.497835 0.336357 21 1 0 -0.745276 1.851595 -0.411853 22 8 0 1.576965 2.487434 -0.214303 23 1 0 3.939617 1.464085 -0.029986 24 1 0 3.257677 0.812999 1.455347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3874679 0.4557002 0.3543373 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 864.3467844475 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.14D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572033/Gau-28454.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000153 0.000115 -0.001561 Ang= -0.18 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) = -667.105380096 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0093 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 -0.000324186 0.000388536 0.000078139 2 6 0.000427885 -0.000110398 0.000134313 3 6 -0.000068168 0.000070003 -0.000870871 4 6 -0.000112857 -0.000428224 0.000467824 5 6 0.000334546 0.000255782 -0.000878179 6 6 -0.000151278 -0.000029979 0.000283034 7 6 0.000507887 0.000026890 0.000425390 8 6 -0.000749902 -0.000066149 0.000014383 9 6 -0.000147130 -0.000108570 -0.000109916 10 6 0.000322529 -0.000029284 -0.000022298 11 1 -0.000007682 0.000044597 -0.000014712 12 1 -0.000022051 -0.000019341 0.000035002 13 1 -0.000005072 -0.000005323 0.000018473 14 1 0.000089884 -0.000020866 0.000042510 15 1 -0.000053128 0.000088026 -0.000054558 16 1 0.000084445 -0.000143473 0.000031864 17 1 -0.000056972 -0.000067098 0.000008991 18 7 0.000154471 -0.000176322 0.000780780 19 8 0.000152583 0.000079712 -0.000158114 20 8 -0.000306644 0.000253507 -0.000275593 21 1 0.000067708 0.000185376 0.000078275 22 8 -0.000233054 -0.000112514 -0.000003581 23 1 0.000037799 0.000002921 0.000039239 24 1 0.000058386 -0.000077808 -0.000050395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878179 RMS 0.000263891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000594496 RMS 0.000122031 Search for a local minimum. Step number 12 out of a maximum of 144 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 9 10 11 12 DE= -8.98D-05 DEPred=-7.51D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 5.0454D-01 5.9057D-01 Trust test= 1.20D+00 RLast= 1.97D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 -1 0 -1 -1 0 1 0 1 0 Eigenvalues --- 0.00122 0.00522 0.00637 0.00688 0.01251 Eigenvalues --- 0.01312 0.01461 0.01667 0.01832 0.02340 Eigenvalues --- 0.02563 0.02808 0.03236 0.03447 0.03633 Eigenvalues --- 0.04277 0.05001 0.05579 0.05658 0.05985 Eigenvalues --- 0.06660 0.07722 0.08051 0.08147 0.09475 Eigenvalues --- 0.09652 0.10699 0.12306 0.15604 0.15749 Eigenvalues --- 0.15898 0.18095 0.18744 0.20150 0.21326 Eigenvalues --- 0.22211 0.22684 0.23858 0.24409 0.24690 Eigenvalues --- 0.25851 0.27360 0.28372 0.28481 0.29831 Eigenvalues --- 0.30097 0.31011 0.31664 0.31858 0.31898 Eigenvalues --- 0.31937 0.31963 0.32004 0.32046 0.32532 Eigenvalues --- 0.33179 0.33296 0.33931 0.35557 0.43280 Eigenvalues --- 0.50217 0.52478 0.55142 0.65797 0.82279 Eigenvalues --- 0.97281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 RFO step: Lambda=-5.01374810D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.77932 -0.77932 Iteration 1 RMS(Cart)= 0.01991999 RMS(Int)= 0.00049305 Iteration 2 RMS(Cart)= 0.00053076 RMS(Int)= 0.00001606 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85935 0.00000 -0.00061 0.00009 -0.00053 2.85882 R2 2.89981 0.00022 0.00019 0.00103 0.00122 2.90103 R3 2.06648 -0.00005 -0.00010 -0.00033 -0.00043 2.06606 R4 2.08153 -0.00006 0.00037 -0.00046 -0.00009 2.08143 R5 2.88663 -0.00019 -0.00016 -0.00031 -0.00047 2.88616 R6 2.28805 0.00020 -0.00051 0.00115 0.00064 2.28870 R7 2.58470 0.00043 -0.00155 0.00362 0.00206 2.58676 R8 2.70615 -0.00028 -0.00120 0.00013 -0.00106 2.70509 R9 2.78071 0.00003 -0.00029 -0.00010 -0.00039 2.78031 R10 2.05510 -0.00001 -0.00012 0.00009 -0.00003 2.05507 R11 2.79250 -0.00033 -0.00165 -0.00010 -0.00175 2.79076 R12 2.09793 0.00007 -0.00039 0.00008 -0.00031 2.09762 R13 2.99945 0.00037 0.01081 -0.00315 0.00766 3.00711 R14 2.57472 -0.00010 0.00003 -0.00034 -0.00030 2.57441 R15 2.05124 0.00008 -0.00014 0.00016 0.00003 2.05127 R16 2.69739 0.00059 -0.00032 0.00210 0.00178 2.69917 R17 2.05219 -0.00002 0.00016 -0.00022 -0.00006 2.05212 R18 2.81706 -0.00002 0.00040 0.00023 0.00064 2.81769 R19 2.90968 -0.00017 0.00005 -0.00035 -0.00030 2.90938 R20 2.07164 -0.00001 0.00050 -0.00040 0.00010 2.07174 R21 2.09161 -0.00002 -0.00043 0.00003 -0.00040 2.09121 R22 2.07230 -0.00005 0.00011 -0.00030 -0.00018 2.07212 R23 2.06600 -0.00004 0.00024 -0.00042 -0.00018 2.06582 R24 2.28950 -0.00016 -0.00135 -0.00028 -0.00163 2.28786 R25 2.29224 -0.00034 -0.00162 -0.00052 -0.00214 2.29010 A1 1.96164 -0.00010 -0.00262 -0.00041 -0.00309 1.95855 A2 1.88635 0.00001 0.00130 -0.00073 0.00059 1.88694 A3 1.86935 0.00010 0.00067 0.00114 0.00182 1.87117 A4 1.95987 0.00001 0.00072 -0.00023 0.00051 1.96037 A5 1.92199 -0.00001 -0.00118 0.00021 -0.00095 1.92103 A6 1.85957 0.00000 0.00134 0.00010 0.00144 1.86101 A7 2.03798 -0.00002 -0.00130 -0.00038 -0.00174 2.03624 A8 2.17454 -0.00012 0.00147 -0.00114 0.00036 2.17490 A9 2.07061 0.00015 -0.00015 0.00148 0.00136 2.07198 A10 2.05925 0.00015 0.00016 -0.00006 0.00014 2.05939 A11 2.12810 0.00012 -0.00007 0.00101 0.00091 2.12901 A12 2.09526 -0.00027 -0.00009 -0.00099 -0.00108 2.09417 A13 2.11182 0.00000 0.00082 -0.00023 0.00054 2.11236 A14 2.08527 0.00010 0.00029 0.00127 0.00155 2.08682 A15 2.08509 -0.00010 -0.00110 -0.00056 -0.00167 2.08342 A16 2.03750 0.00028 -0.00092 0.00282 0.00189 2.03938 A17 1.85268 -0.00009 0.00210 -0.00168 0.00038 1.85306 A18 1.97338 -0.00018 -0.00644 0.00023 -0.00621 1.96717 A19 1.86570 -0.00008 0.00563 -0.00280 0.00284 1.86854 A20 1.96138 -0.00007 0.00558 -0.00198 0.00361 1.96499 A21 1.74047 0.00009 -0.00599 0.00319 -0.00283 1.73765 A22 2.10079 -0.00016 -0.00021 -0.00061 -0.00083 2.09996 A23 2.05395 0.00011 0.00198 0.00005 0.00203 2.05598 A24 2.12797 0.00006 -0.00174 0.00058 -0.00115 2.12682 A25 2.10979 0.00002 0.00057 0.00010 0.00066 2.11045 A26 2.09699 0.00006 -0.00038 -0.00007 -0.00044 2.09655 A27 2.07539 -0.00009 -0.00010 -0.00017 -0.00027 2.07512 A28 2.10009 0.00013 -0.00073 0.00111 0.00038 2.10048 A29 2.08401 0.00000 0.00089 -0.00037 0.00049 2.08450 A30 2.09847 -0.00014 -0.00003 -0.00093 -0.00094 2.09753 A31 1.98062 -0.00001 0.00024 0.00064 0.00085 1.98147 A32 1.91985 -0.00000 -0.00041 -0.00067 -0.00106 1.91879 A33 1.85192 -0.00005 0.00034 -0.00005 0.00030 1.85221 A34 1.95994 0.00003 -0.00042 0.00038 -0.00003 1.95991 A35 1.90734 0.00004 0.00046 -0.00002 0.00044 1.90778 A36 1.83519 -0.00002 -0.00017 -0.00038 -0.00056 1.83463 A37 1.94534 0.00000 -0.00123 0.00105 -0.00022 1.94511 A38 1.92375 -0.00002 -0.00015 -0.00040 -0.00054 1.92321 A39 1.92195 0.00000 0.00019 -0.00018 0.00002 1.92197 A40 1.90778 0.00000 0.00052 -0.00033 0.00020 1.90797 A41 1.90048 0.00002 0.00070 -0.00018 0.00054 1.90102 A42 1.86254 -0.00001 0.00005 -0.00001 0.00003 1.86257 A43 2.01730 -0.00008 -0.00395 0.00005 -0.00393 2.01337 A44 2.00959 0.00016 0.00464 -0.00122 0.00340 2.01299 A45 2.25511 -0.00006 -0.00112 0.00160 0.00045 2.25557 D1 0.52547 0.00006 0.01364 0.00172 0.01535 0.54082 D2 -2.62724 0.00003 0.01602 -0.00193 0.01409 -2.61316 D3 2.69803 0.00002 0.01373 0.00061 0.01433 2.71235 D4 -0.45469 -0.00001 0.01610 -0.00303 0.01306 -0.44162 D5 -1.58762 0.00008 0.01624 0.00094 0.01719 -1.57043 D6 1.54285 0.00005 0.01862 -0.00270 0.01593 1.55878 D7 -0.95122 -0.00002 -0.00905 0.00055 -0.00849 -0.95971 D8 1.17043 -0.00003 -0.00933 0.00057 -0.00876 1.16167 D9 -3.06241 -0.00004 -0.00925 0.00020 -0.00904 -3.07145 D10 -3.08261 0.00003 -0.00935 0.00199 -0.00735 -3.08996 D11 -0.96097 0.00002 -0.00963 0.00201 -0.00762 -0.96859 D12 1.08938 0.00001 -0.00954 0.00164 -0.00789 1.08149 D13 1.13140 0.00003 -0.01071 0.00187 -0.00884 1.12256 D14 -3.03013 0.00002 -0.01099 0.00188 -0.00911 -3.03925 D15 -0.97978 0.00000 -0.01091 0.00152 -0.00939 -0.98917 D16 3.03817 -0.00013 -0.00813 -0.00382 -0.01195 3.02622 D17 -0.06699 -0.00010 -0.00816 -0.00258 -0.01075 -0.07774 D18 -0.09299 -0.00010 -0.01038 -0.00038 -0.01076 -0.10375 D19 3.08503 -0.00007 -0.01040 0.00085 -0.00955 3.07548 D20 3.08076 0.00010 -0.00412 0.01664 0.01252 3.09328 D21 -0.01239 -0.00004 -0.00412 0.00521 0.00107 -0.01132 D22 -0.09655 0.00008 -0.00409 0.01547 0.01138 -0.08517 D23 3.09349 -0.00007 -0.00409 0.00404 -0.00007 3.09342 D24 3.13963 -0.00003 0.00055 -0.00565 -0.00511 3.13452 D25 0.03563 -0.00001 -0.00331 0.00017 -0.00314 0.03249 D26 0.03520 -0.00001 0.00052 -0.00441 -0.00390 0.03129 D27 -3.06880 0.00002 -0.00335 0.00141 -0.00194 -3.07074 D28 0.15265 -0.00007 0.00536 -0.01905 -0.01370 0.13895 D29 -1.92420 -0.00008 -0.00279 -0.01596 -0.01875 -1.94295 D30 2.46837 -0.00007 0.00600 -0.01889 -0.01289 2.45547 D31 -3.03738 0.00008 0.00540 -0.00758 -0.00219 -3.03957 D32 1.16896 0.00007 -0.00275 -0.00448 -0.00725 1.16171 D33 -0.72166 0.00008 0.00604 -0.00742 -0.00138 -0.72305 D34 -0.15361 0.00005 -0.00314 0.01227 0.00913 -0.14447 D35 3.02050 0.00005 -0.00420 0.01182 0.00762 3.02813 D36 1.91621 0.00006 0.00312 0.00980 0.01290 1.92912 D37 -1.19286 0.00005 0.00206 0.00935 0.01139 -1.18147 D38 -2.47474 0.00010 0.00162 0.01114 0.01276 -2.46198 D39 0.69937 0.00009 0.00056 0.01069 0.01126 0.71062 D40 0.37262 -0.00022 0.06184 -0.00296 0.05891 0.43153 D41 -2.81641 0.00013 0.05179 0.00566 0.05748 -2.75893 D42 2.72472 -0.00004 0.05967 -0.00056 0.05911 2.78383 D43 -0.46431 0.00031 0.04962 0.00805 0.05768 -0.40663 D44 -1.58764 -0.00010 0.06501 -0.00281 0.06217 -1.52547 D45 1.50651 0.00025 0.05496 0.00580 0.06074 1.56725 D46 0.09979 -0.00002 -0.00007 -0.00223 -0.00229 0.09749 D47 -3.09071 -0.00007 0.00221 -0.00583 -0.00361 -3.09432 D48 -3.07573 -0.00001 0.00111 -0.00177 -0.00066 -3.07639 D49 0.01695 -0.00006 0.00339 -0.00537 -0.00198 0.01498 D50 -0.03750 -0.00003 0.00159 -0.00235 -0.00076 -0.03826 D51 3.06618 -0.00005 0.00551 -0.00821 -0.00271 3.06348 D52 -3.13078 0.00002 -0.00065 0.00119 0.00055 -3.13023 D53 -0.02710 -0.00000 0.00326 -0.00466 -0.00140 -0.02850 D54 -0.46675 0.00004 0.00805 0.00248 0.01054 -0.45621 D55 -2.67893 0.00001 0.00877 0.00202 0.01079 -2.66815 D56 1.62788 0.00006 0.00898 0.00280 0.01178 1.63966 D57 2.71241 0.00006 0.00421 0.00826 0.01247 2.72488 D58 0.50022 0.00003 0.00493 0.00779 0.01272 0.51294 D59 -1.47615 0.00008 0.00514 0.00858 0.01371 -1.46244 D60 0.92597 -0.00004 -0.00203 -0.00265 -0.00469 0.92128 D61 -1.20492 -0.00002 -0.00139 -0.00261 -0.00400 -1.20892 D62 3.04966 -0.00002 -0.00212 -0.00232 -0.00445 3.04521 D63 3.11692 -0.00002 -0.00275 -0.00272 -0.00548 3.11144 D64 0.98602 -0.00000 -0.00210 -0.00269 -0.00479 0.98124 D65 -1.04258 -0.00000 -0.00284 -0.00239 -0.00523 -1.04781 D66 -1.13688 -0.00001 -0.00292 -0.00298 -0.00590 -1.14278 D67 3.01541 0.00001 -0.00228 -0.00294 -0.00521 3.01020 D68 0.98680 0.00001 -0.00301 -0.00265 -0.00566 0.98115 Item Value Threshold Converged? Maximum Force 0.000594 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.147334 0.001800 NO RMS Displacement 0.019911 0.001200 NO Predicted change in Energy=-2.573115D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025866 0.141698 0.027595 2 6 0 -0.133825 0.061705 1.534439 3 6 0 1.178590 0.015880 2.314232 4 6 0 1.117095 0.082593 3.680076 5 6 0 2.334813 -0.016569 4.499826 6 6 0 3.625047 -0.007434 3.781380 7 6 0 3.655409 -0.080407 2.421355 8 6 0 2.448930 -0.047646 1.657492 9 6 0 2.505329 -0.028075 0.167628 10 6 0 1.228446 -0.566806 -0.502918 11 1 0 1.155268 -1.646912 -0.328668 12 1 0 1.310074 -0.427535 -1.584118 13 1 0 3.407345 -0.545764 -0.179179 14 1 0 2.651256 1.030360 -0.120515 15 1 0 4.606554 -0.117774 1.898681 16 1 0 4.534005 0.029019 4.373616 17 1 0 2.267958 -0.985758 5.036794 18 7 0 2.320742 0.976102 5.743461 19 8 0 1.222325 1.308293 6.129322 20 8 0 3.409021 1.249039 6.201473 21 1 0 0.150604 0.176064 4.169775 22 8 0 -1.177024 0.044653 2.149476 23 1 0 -0.945453 -0.265544 -0.401170 24 1 0 0.001181 1.209560 -0.240968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512823 0.000000 3 C 2.587519 1.527288 0.000000 4 C 3.827594 2.483746 1.368855 0.000000 5 C 5.059516 3.859251 2.472797 1.471279 0.000000 6 C 5.238541 4.379799 2.852757 2.511612 1.476804 7 C 4.396726 3.894240 2.481004 2.837955 2.463349 8 C 2.969348 2.587996 1.431471 2.425201 2.844794 9 C 2.540744 2.973443 2.523901 3.778457 4.335568 10 C 1.535161 2.530145 2.877211 4.234568 5.153083 11 H 2.172815 2.837657 3.122553 4.366082 5.231032 12 H 2.169419 3.471253 3.925689 5.292373 6.183313 13 H 3.507463 3.980627 3.391150 4.531439 4.829437 14 H 2.824648 3.381396 3.020912 4.206710 4.748026 15 H 5.002759 4.757738 3.455645 3.922989 3.454996 16 H 6.300239 5.463573 3.937010 3.486996 2.203282 17 H 5.623598 4.374041 3.098765 2.075221 1.110014 18 N 6.234896 4.957508 3.739806 2.550428 1.591296 19 O 6.336402 4.950361 4.028294 2.740842 2.376583 20 O 7.151323 5.978522 4.648241 3.601522 2.377244 21 H 4.146080 2.653107 2.127311 1.087495 2.217388 22 O 2.415981 1.211127 2.361544 2.758108 4.226215 23 H 1.093309 2.124244 3.458925 4.586052 5.902702 24 H 1.101448 2.118458 3.056175 4.229646 5.424422 6 7 8 9 10 6 C 0.000000 7 C 1.362320 0.000000 8 C 2.428121 1.428338 0.000000 9 C 3.783305 2.530752 1.491059 0.000000 10 C 4.940831 3.831202 2.535050 1.539576 0.000000 11 H 5.067563 4.033270 2.859378 2.165551 1.096516 12 H 5.858682 4.654557 3.456782 2.157966 1.093184 13 H 4.002902 2.653464 2.130737 1.096317 2.202918 14 H 4.153321 2.950124 2.089100 1.106619 2.172915 15 H 2.126049 1.085938 2.172194 2.723919 4.169043 16 H 1.085484 2.143648 3.425017 4.670023 5.921344 17 H 2.091620 3.095998 3.511765 4.968126 5.651948 18 N 2.553099 3.732819 4.214219 5.668541 6.526173 19 O 3.607913 4.647300 4.831190 6.242897 6.892216 20 O 2.735368 4.014651 4.821922 6.233375 7.280183 21 H 3.500896 3.925100 3.412319 4.647966 4.852594 22 O 5.072052 4.841691 3.660344 4.182432 3.632543 23 H 6.200791 5.400819 3.975853 3.505398 2.197032 24 H 5.549122 4.701633 3.343081 2.823021 2.174919 11 12 13 14 15 11 H 0.000000 12 H 1.756986 0.000000 13 H 2.511320 2.527128 0.000000 14 H 3.073938 2.462998 1.749080 0.000000 15 H 4.383004 4.805478 2.436962 3.036207 0.000000 16 H 6.027941 6.789460 4.725218 4.974399 2.480345 17 H 5.519364 6.713094 5.357068 5.550629 4.008763 18 N 6.716344 7.528948 6.210833 5.873534 4.604762 19 O 7.102349 7.906829 6.928854 6.417129 5.602230 20 O 7.490572 8.236012 6.628276 6.370994 4.670789 21 H 4.956670 5.900508 5.480949 5.038817 5.009960 22 O 3.800286 4.510914 5.175681 4.558532 5.791291 23 H 2.515246 2.552060 4.367454 3.833334 6.011316 24 H 3.082051 2.489445 3.832354 2.658857 5.248749 16 17 18 19 20 16 H 0.000000 17 H 2.569931 0.000000 18 N 2.769833 2.085920 0.000000 19 O 3.960589 2.747659 1.210685 0.000000 20 O 2.468825 2.766373 1.211867 2.188688 0.000000 21 H 4.390601 2.566074 2.797507 2.504067 3.987023 22 O 6.128858 4.611535 5.100852 4.815894 6.237069 23 H 7.273912 6.357371 7.068677 7.058579 8.052968 24 H 6.575298 6.149184 6.422480 6.487027 7.288345 21 22 23 24 21 H 0.000000 22 O 2.421048 0.000000 23 H 4.721218 2.579853 0.000000 24 H 4.532670 2.908504 1.760032 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 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 3.173062 0.779006 0.382788 2 6 0 1.815858 1.319983 -0.009605 3 6 0 0.683005 0.303426 -0.135567 4 6 0 -0.583134 0.776033 -0.353045 5 6 0 -1.714028 -0.145339 -0.544921 6 6 0 -1.452281 -1.580050 -0.312450 7 6 0 -0.180656 -2.022188 -0.104130 8 6 0 0.906247 -1.102796 0.012117 9 6 0 2.274487 -1.597130 0.338935 10 6 0 3.397005 -0.651805 -0.126477 11 1 0 3.447416 -0.660142 -1.221802 12 1 0 4.355131 -1.034099 0.235322 13 1 0 2.404607 -2.616728 -0.042377 14 1 0 2.311172 -1.694180 1.440679 15 1 0 0.013565 -3.083058 0.022732 16 1 0 -2.297511 -2.260407 -0.343716 17 1 0 -2.023378 -0.038452 -1.605585 18 7 0 -3.043900 0.357002 0.170144 19 8 0 -3.115930 1.552003 0.350538 20 8 0 -3.862040 -0.504784 0.408038 21 1 0 -0.751627 1.848353 -0.419265 22 8 0 1.574079 2.488999 -0.213985 23 1 0 3.934363 1.473613 0.017729 24 1 0 3.227300 0.801509 1.482669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3809588 0.4567472 0.3549730 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 864.3637431368 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.13D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572033/Gau-28454.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000227 0.000026 -0.000707 Ang= -0.09 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) = -667.105403457 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0093 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 0.000074519 0.000136674 0.000007827 2 6 -0.000090733 -0.000055373 0.000219980 3 6 -0.000216815 -0.000179701 0.000231986 4 6 0.000209164 0.000326314 -0.000374672 5 6 -0.000058686 -0.000237586 -0.000164663 6 6 -0.000123066 0.000271974 -0.000033199 7 6 0.000277766 0.000007158 0.000240426 8 6 -0.000399858 0.000265719 -0.000018842 9 6 -0.000289110 -0.000261548 0.000009373 10 6 0.000195936 0.000075698 0.000035724 11 1 -0.000014179 -0.000028246 -0.000022857 12 1 -0.000001404 0.000007663 -0.000020481 13 1 0.000032666 -0.000013510 -0.000024969 14 1 0.000130508 0.000095382 0.000054411 15 1 -0.000068734 -0.000069668 -0.000128947 16 1 0.000017776 -0.000038998 0.000031897 17 1 0.000043167 -0.000066554 0.000062214 18 7 -0.000091817 -0.000844722 0.000115866 19 8 -0.000800010 0.000443010 0.000047481 20 8 0.000808015 0.000263012 -0.000124418 21 1 0.000010312 0.000078325 0.000001070 22 8 0.000404529 -0.000093083 -0.000113192 23 1 -0.000026612 -0.000038361 -0.000016717 24 1 -0.000023334 -0.000043581 -0.000015300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000844722 RMS 0.000230592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000861843 RMS 0.000139285 Search for a local minimum. Step number 13 out of a maximum of 144 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 10 11 12 13 DE= -2.34D-05 DEPred=-2.57D-05 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 8.4853D-01 4.9129D-01 Trust test= 9.08D-01 RLast= 1.64D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 -1 0 -1 -1 0 1 0 1 0 Eigenvalues --- 0.00104 0.00587 0.00641 0.00661 0.01246 Eigenvalues --- 0.01302 0.01487 0.01663 0.01837 0.02336 Eigenvalues --- 0.02554 0.02828 0.03262 0.03410 0.03678 Eigenvalues --- 0.04292 0.05004 0.05582 0.05654 0.05992 Eigenvalues --- 0.06575 0.07682 0.08043 0.08141 0.09454 Eigenvalues --- 0.09660 0.10709 0.12304 0.15633 0.15809 Eigenvalues --- 0.15890 0.18408 0.18696 0.20133 0.21282 Eigenvalues --- 0.22206 0.22684 0.24157 0.24599 0.24989 Eigenvalues --- 0.25754 0.27516 0.28354 0.28513 0.29819 Eigenvalues --- 0.30241 0.31014 0.31720 0.31849 0.31894 Eigenvalues --- 0.31947 0.31959 0.32005 0.32046 0.32473 Eigenvalues --- 0.33176 0.33298 0.34027 0.35616 0.43604 Eigenvalues --- 0.49960 0.52376 0.55037 0.65844 0.88757 Eigenvalues --- 0.97117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 RFO step: Lambda=-1.47468015D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80577 0.47217 -0.27794 Iteration 1 RMS(Cart)= 0.00272235 RMS(Int)= 0.00001008 Iteration 2 RMS(Cart)= 0.00000955 RMS(Int)= 0.00000661 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85882 0.00007 -0.00011 0.00012 0.00000 2.85882 R2 2.90103 -0.00000 -0.00017 0.00025 0.00008 2.90112 R3 2.06606 0.00004 0.00005 0.00005 0.00010 2.06615 R4 2.08143 -0.00004 0.00015 -0.00017 -0.00002 2.08142 R5 2.88616 -0.00029 0.00003 -0.00069 -0.00066 2.88550 R6 2.28870 -0.00040 -0.00031 -0.00018 -0.00048 2.28821 R7 2.58676 -0.00033 -0.00095 0.00083 -0.00013 2.58663 R8 2.70509 -0.00020 -0.00022 -0.00033 -0.00055 2.70454 R9 2.78031 -0.00007 -0.00003 -0.00041 -0.00043 2.77988 R10 2.05507 -0.00000 -0.00004 0.00009 0.00005 2.05512 R11 2.79076 -0.00007 -0.00025 -0.00017 -0.00041 2.79034 R12 2.09762 0.00009 -0.00008 0.00026 0.00019 2.09781 R13 3.00711 -0.00006 0.00237 -0.00105 0.00131 3.00843 R14 2.57441 -0.00010 0.00007 -0.00017 -0.00010 2.57431 R15 2.05127 0.00003 -0.00005 0.00014 0.00009 2.05136 R16 2.69917 0.00012 -0.00046 0.00051 0.00005 2.69922 R17 2.05212 0.00000 0.00007 -0.00004 0.00003 2.05215 R18 2.81769 -0.00007 0.00002 -0.00009 -0.00007 2.81762 R19 2.90938 -0.00022 0.00008 -0.00050 -0.00042 2.90895 R20 2.07174 0.00004 0.00016 0.00002 0.00018 2.07192 R21 2.09121 0.00009 -0.00007 0.00023 0.00016 2.09137 R22 2.07212 0.00002 0.00008 0.00001 0.00008 2.07220 R23 2.06582 0.00002 0.00012 -0.00002 0.00010 2.06592 R24 2.28786 0.00086 -0.00017 0.00070 0.00053 2.28840 R25 2.29010 0.00074 -0.00016 0.00075 0.00059 2.29069 A1 1.95855 -0.00003 -0.00033 0.00005 -0.00031 1.95825 A2 1.88694 0.00004 0.00035 -0.00033 0.00003 1.88697 A3 1.87117 0.00000 -0.00011 0.00052 0.00041 1.87158 A4 1.96037 -0.00003 0.00016 -0.00039 -0.00023 1.96015 A5 1.92103 0.00004 -0.00023 0.00025 0.00002 1.92105 A6 1.86101 -0.00001 0.00020 -0.00008 0.00012 1.86113 A7 2.03624 0.00005 -0.00012 0.00022 0.00006 2.03630 A8 2.17490 0.00010 0.00045 0.00014 0.00061 2.17551 A9 2.07198 -0.00016 -0.00032 -0.00037 -0.00068 2.07130 A10 2.05939 0.00008 0.00003 0.00050 0.00054 2.05993 A11 2.12901 -0.00006 -0.00020 -0.00013 -0.00035 2.12866 A12 2.09417 -0.00002 0.00018 -0.00041 -0.00022 2.09395 A13 2.11236 0.00005 0.00019 -0.00021 -0.00002 2.11234 A14 2.08682 -0.00002 -0.00020 0.00051 0.00031 2.08713 A15 2.08342 -0.00003 -0.00007 -0.00027 -0.00034 2.08308 A16 2.03938 0.00002 -0.00069 0.00052 -0.00017 2.03922 A17 1.85306 0.00004 0.00068 0.00022 0.00088 1.85393 A18 1.96717 0.00007 -0.00109 0.00023 -0.00086 1.96631 A19 1.86854 0.00003 0.00146 -0.00071 0.00076 1.86929 A20 1.96499 -0.00017 0.00129 -0.00144 -0.00016 1.96484 A21 1.73765 0.00002 -0.00159 0.00137 -0.00023 1.73742 A22 2.09996 -0.00005 0.00009 -0.00028 -0.00019 2.09976 A23 2.05598 0.00001 0.00031 -0.00010 0.00021 2.05619 A24 2.12682 0.00004 -0.00040 0.00032 -0.00008 2.12674 A25 2.11045 -0.00008 0.00008 -0.00004 0.00004 2.11048 A26 2.09655 0.00019 -0.00005 0.00081 0.00076 2.09731 A27 2.07512 -0.00011 0.00002 -0.00075 -0.00073 2.07439 A28 2.10048 0.00006 -0.00033 0.00031 -0.00002 2.10045 A29 2.08450 0.00009 0.00022 0.00039 0.00061 2.08510 A30 2.09753 -0.00016 0.00017 -0.00072 -0.00054 2.09699 A31 1.98147 0.00002 -0.00008 0.00076 0.00067 1.98214 A32 1.91879 0.00003 0.00006 -0.00017 -0.00011 1.91868 A33 1.85221 -0.00010 0.00006 -0.00068 -0.00061 1.85160 A34 1.95991 -0.00003 -0.00015 -0.00007 -0.00021 1.95970 A35 1.90778 0.00011 0.00008 0.00058 0.00066 1.90844 A36 1.83463 -0.00003 0.00005 -0.00055 -0.00050 1.83413 A37 1.94511 -0.00005 -0.00040 0.00052 0.00010 1.94522 A38 1.92321 -0.00000 0.00005 -0.00022 -0.00016 1.92305 A39 1.92197 0.00003 0.00006 -0.00002 0.00005 1.92201 A40 1.90797 0.00001 0.00015 -0.00008 0.00007 1.90804 A41 1.90102 0.00004 0.00015 -0.00006 0.00010 1.90112 A42 1.86257 -0.00001 0.00001 -0.00017 -0.00016 1.86240 A43 2.01337 0.00014 -0.00065 0.00033 -0.00033 2.01305 A44 2.01299 -0.00038 0.00099 -0.00129 -0.00031 2.01268 A45 2.25557 0.00027 -0.00049 0.00128 0.00078 2.25635 D1 0.54082 0.00004 0.00188 0.00131 0.00319 0.54401 D2 -2.61316 0.00004 0.00298 -0.00042 0.00255 -2.61060 D3 2.71235 0.00000 0.00211 0.00061 0.00272 2.71507 D4 -0.44162 0.00000 0.00321 -0.00112 0.00208 -0.43954 D5 -1.57043 0.00001 0.00245 0.00062 0.00308 -1.56735 D6 1.55878 0.00001 0.00355 -0.00111 0.00244 1.56122 D7 -0.95971 0.00004 -0.00158 0.00130 -0.00027 -0.95999 D8 1.16167 0.00001 -0.00163 0.00140 -0.00022 1.16144 D9 -3.07145 0.00001 -0.00154 0.00104 -0.00049 -3.07194 D10 -3.08996 0.00004 -0.00191 0.00198 0.00008 -3.08988 D11 -0.96859 0.00001 -0.00195 0.00208 0.00013 -0.96846 D12 1.08149 0.00001 -0.00187 0.00172 -0.00014 1.08135 D13 1.12256 0.00004 -0.00210 0.00216 0.00006 1.12262 D14 -3.03925 0.00002 -0.00215 0.00226 0.00011 -3.03914 D15 -0.98917 0.00001 -0.00207 0.00191 -0.00016 -0.98933 D16 3.02622 -0.00007 -0.00058 -0.00359 -0.00416 3.02206 D17 -0.07774 -0.00006 -0.00082 -0.00242 -0.00324 -0.08098 D18 -0.10375 -0.00007 -0.00161 -0.00197 -0.00358 -0.10733 D19 3.07548 -0.00006 -0.00185 -0.00080 -0.00266 3.07282 D20 3.09328 -0.00010 -0.00390 -0.00089 -0.00479 3.08849 D21 -0.01132 -0.00006 -0.00168 -0.00163 -0.00331 -0.01463 D22 -0.08517 -0.00012 -0.00367 -0.00203 -0.00569 -0.09086 D23 3.09342 -0.00007 -0.00145 -0.00277 -0.00421 3.08921 D24 3.13452 0.00004 0.00119 0.00025 0.00144 3.13596 D25 0.03249 0.00001 -0.00057 0.00069 0.00011 0.03261 D26 0.03129 0.00005 0.00094 0.00142 0.00236 0.03365 D27 -3.07074 0.00002 -0.00082 0.00186 0.00104 -3.06970 D28 0.13895 0.00013 0.00457 0.00143 0.00600 0.14495 D29 -1.94295 0.00005 0.00265 0.00184 0.00449 -1.93847 D30 2.45547 -0.00003 0.00464 0.00002 0.00467 2.46014 D31 -3.03957 0.00009 0.00235 0.00219 0.00454 -3.03502 D32 1.16171 0.00000 0.00043 0.00260 0.00302 1.16474 D33 -0.72305 -0.00007 0.00242 0.00078 0.00320 -0.71984 D34 -0.14447 -0.00007 -0.00289 -0.00013 -0.00302 -0.14750 D35 3.02813 -0.00003 -0.00298 0.00215 -0.00083 3.02730 D36 1.92912 0.00002 -0.00139 -0.00004 -0.00143 1.92768 D37 -1.18147 0.00006 -0.00148 0.00224 0.00076 -1.18071 D38 -2.46198 -0.00002 -0.00190 0.00053 -0.00137 -2.46334 D39 0.71062 0.00002 -0.00199 0.00281 0.00083 0.71145 D40 0.43153 -0.00016 0.01061 -0.00315 0.00747 0.43901 D41 -2.75893 0.00028 0.00731 0.00322 0.01054 -2.74839 D42 2.78383 -0.00022 0.00980 -0.00359 0.00621 2.79004 D43 -0.40663 0.00021 0.00649 0.00278 0.00928 -0.39736 D44 -1.52547 -0.00024 0.01111 -0.00420 0.00690 -1.51857 D45 1.56725 0.00020 0.00781 0.00217 0.00996 1.57721 D46 0.09749 0.00001 0.00042 -0.00052 -0.00010 0.09739 D47 -3.09432 0.00005 0.00149 0.00005 0.00154 -3.09278 D48 -3.07639 -0.00003 0.00053 -0.00290 -0.00238 -3.07877 D49 0.01498 0.00001 0.00159 -0.00233 -0.00074 0.01424 D50 -0.03826 -0.00000 0.00071 -0.00013 0.00058 -0.03768 D51 3.06348 0.00004 0.00249 -0.00055 0.00194 3.06542 D52 -3.13023 -0.00005 -0.00034 -0.00074 -0.00108 -3.13131 D53 -0.02850 -0.00001 0.00144 -0.00115 0.00028 -0.02822 D54 -0.45621 0.00001 0.00082 0.00179 0.00262 -0.45360 D55 -2.66815 0.00001 0.00103 0.00143 0.00247 -2.66568 D56 1.63966 0.00008 0.00091 0.00250 0.00341 1.64307 D57 2.72488 -0.00003 -0.00092 0.00220 0.00128 2.72616 D58 0.51294 -0.00003 -0.00071 0.00185 0.00113 0.51407 D59 -1.46244 0.00005 -0.00083 0.00291 0.00208 -1.46036 D60 0.92128 -0.00006 0.00019 -0.00284 -0.00265 0.91863 D61 -1.20892 -0.00002 0.00028 -0.00285 -0.00257 -1.21149 D62 3.04521 -0.00003 0.00011 -0.00257 -0.00246 3.04275 D63 3.11144 -0.00003 0.00008 -0.00251 -0.00243 3.10902 D64 0.98124 0.00000 0.00018 -0.00252 -0.00234 0.97890 D65 -1.04781 -0.00000 0.00000 -0.00224 -0.00224 -1.05005 D66 -1.14278 -0.00001 0.00010 -0.00286 -0.00275 -1.14554 D67 3.01020 0.00002 0.00020 -0.00287 -0.00267 3.00753 D68 0.98115 0.00001 0.00003 -0.00259 -0.00257 0.97858 Item Value Threshold Converged? Maximum Force 0.000862 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.013668 0.001800 NO RMS Displacement 0.002722 0.001200 NO Predicted change in Energy=-6.768278D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025651 0.141962 0.027626 2 6 0 -0.133736 0.059707 1.534340 3 6 0 1.178270 0.016346 2.314278 4 6 0 1.117249 0.086075 3.679925 5 6 0 2.334472 -0.016630 4.499562 6 6 0 3.624589 -0.006563 3.781369 7 6 0 3.654876 -0.079096 2.421373 8 6 0 2.448315 -0.046872 1.657571 9 6 0 2.505378 -0.029325 0.167744 10 6 0 1.228474 -0.566519 -0.503483 11 1 0 1.154587 -1.646819 -0.330460 12 1 0 1.310297 -0.426243 -1.584592 13 1 0 3.406852 -0.548919 -0.177922 14 1 0 2.654065 1.028638 -0.121043 15 1 0 4.605597 -0.117269 1.897954 16 1 0 4.533672 0.028096 4.373607 17 1 0 2.266658 -0.986516 5.035351 18 7 0 2.320617 0.974664 5.745187 19 8 0 1.221756 1.301060 6.135584 20 8 0 3.410027 1.254499 6.197134 21 1 0 0.151256 0.183282 4.169939 22 8 0 -1.176423 0.039678 2.149654 23 1 0 -0.945256 -0.264597 -0.401878 24 1 0 0.001884 1.210104 -0.239736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512824 0.000000 3 C 2.587273 1.526939 0.000000 4 C 3.827353 2.483785 1.368787 0.000000 5 C 5.059006 3.858810 2.472521 1.471049 0.000000 6 C 5.238024 4.379331 2.852606 2.511101 1.476585 7 C 4.396041 3.893543 2.480757 2.837391 2.462973 8 C 2.968651 2.587186 1.431180 2.424733 2.844431 9 C 2.540685 2.973287 2.524066 3.778311 4.335207 10 C 1.535204 2.529921 2.877851 4.235464 5.153258 11 H 2.172769 2.837161 3.124310 4.368924 5.232471 12 H 2.169530 3.471184 3.926130 5.292908 6.183336 13 H 3.507370 3.979702 3.390746 4.530837 4.828270 14 H 2.826513 3.383926 3.022167 4.206850 4.748127 15 H 5.001378 4.756554 3.455105 3.922416 3.454924 16 H 6.299836 5.463252 3.936965 3.486618 2.203257 17 H 5.621873 4.371905 3.097509 2.075759 1.110112 18 N 6.236094 4.959055 3.740919 2.550097 1.591992 19 O 6.340874 4.954772 4.031720 2.741783 2.377186 20 O 7.148737 5.977242 4.646540 3.599776 2.377885 21 H 4.146295 2.653841 2.127465 1.087522 2.216991 22 O 2.416141 1.210871 2.360556 2.757682 4.225118 23 H 1.093361 2.124307 3.459161 4.586721 5.902730 24 H 1.101439 2.118762 3.054820 4.227437 5.422802 6 7 8 9 10 6 C 0.000000 7 C 1.362265 0.000000 8 C 2.428120 1.428364 0.000000 9 C 3.783047 2.530350 1.491023 0.000000 10 C 4.941141 3.831422 2.535389 1.539352 0.000000 11 H 5.069368 4.035070 2.861089 2.165439 1.096560 12 H 5.858807 4.654602 3.456968 2.157879 1.093237 13 H 4.002193 2.653034 2.130699 1.096411 2.202642 14 H 4.152394 2.948318 2.088664 1.106703 2.173268 15 H 2.126473 1.085953 2.171774 2.722551 4.168175 16 H 1.085531 2.143592 3.425081 4.669749 5.921478 17 H 2.092070 3.095713 3.510745 4.966569 5.650921 18 N 2.553376 3.733416 4.215264 5.670098 6.527933 19 O 3.609129 4.649760 4.834664 6.247618 6.896747 20 O 2.733538 4.011831 4.819345 6.230581 7.278293 21 H 3.500153 3.924498 3.411957 4.648082 4.854223 22 O 5.070932 4.840392 3.659011 4.181911 3.631823 23 H 6.200776 5.400591 3.975558 3.505239 2.196949 24 H 5.547392 4.699776 3.341375 2.823067 2.174965 11 12 13 14 15 11 H 0.000000 12 H 1.756957 0.000000 13 H 2.510249 2.527709 0.000000 14 H 3.074143 2.462594 1.748887 0.000000 15 H 4.383471 4.804435 2.435687 3.032808 0.000000 16 H 6.029245 6.789455 4.724307 4.973518 2.480960 17 H 5.519477 6.712092 5.354414 5.549715 4.008677 18 N 6.719024 7.530535 6.211637 5.875948 4.605937 19 O 7.106633 7.911545 6.932347 6.424260 5.605315 20 O 7.490937 8.233409 6.625229 6.367248 4.668413 21 H 4.960800 5.901655 5.480778 5.038969 5.009332 22 O 3.798531 4.510593 5.174018 4.561441 5.789623 23 H 2.514951 2.551953 4.367132 3.834898 6.010233 24 H 3.082039 2.489621 3.832987 2.661030 5.246504 16 17 18 19 20 16 H 0.000000 17 H 2.570349 0.000000 18 N 2.770349 2.086386 0.000000 19 O 3.961539 2.745057 1.210967 0.000000 20 O 2.468176 2.771133 1.212179 2.189632 0.000000 21 H 4.389890 2.567546 2.795321 2.501831 3.984547 22 O 6.127910 4.608159 5.102093 4.819750 6.236458 23 H 7.273897 6.356180 7.070227 7.062976 8.051280 24 H 6.573977 6.146616 6.422714 6.491615 7.283591 21 22 23 24 21 H 0.000000 22 O 2.421757 0.000000 23 H 4.722758 2.579987 0.000000 24 H 4.530112 2.909895 1.760144 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 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 3.172793 0.779146 0.384831 2 6 0 1.816043 1.320095 -0.009177 3 6 0 0.683041 0.304123 -0.134273 4 6 0 -0.583699 0.776529 -0.348241 5 6 0 -1.713437 -0.144874 -0.544945 6 6 0 -1.451691 -1.579530 -0.313520 7 6 0 -0.180050 -2.021471 -0.105234 8 6 0 0.906654 -1.101909 0.011825 9 6 0 2.275106 -1.597168 0.336182 10 6 0 3.397790 -0.650917 -0.126197 11 1 0 3.449725 -0.657486 -1.221507 12 1 0 4.355656 -1.033475 0.236170 13 1 0 2.404984 -2.615591 -0.048608 14 1 0 2.311510 -1.698550 1.437630 15 1 0 0.015415 -3.082373 0.019565 16 1 0 -2.296459 -2.260403 -0.347539 17 1 0 -2.021177 -0.036173 -1.605996 18 7 0 -3.045206 0.356369 0.168907 19 8 0 -3.120652 1.552192 0.344283 20 8 0 -3.859052 -0.508014 0.413598 21 1 0 -0.753583 1.848957 -0.409424 22 8 0 1.574075 2.488562 -0.214950 23 1 0 3.934520 1.474327 0.021605 24 1 0 3.225580 0.800116 1.484804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3812956 0.4566518 0.3549177 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 864.3581149920 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.14D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572033/Gau-28454.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000149 0.000025 -0.000154 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -667.105409853 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0093 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 -0.000013499 0.000032780 -0.000033475 2 6 0.000203257 0.000175251 0.000106049 3 6 -0.000130098 -0.000047240 0.000084452 4 6 0.000014077 0.000057995 -0.000226029 5 6 -0.000061913 0.000173749 0.000142360 6 6 0.000097914 0.000028883 -0.000059233 7 6 0.000278970 0.000033345 0.000176488 8 6 -0.000233751 -0.000030584 -0.000026941 9 6 -0.000202389 -0.000145569 -0.000015497 10 6 0.000155315 0.000050025 -0.000001167 11 1 -0.000004468 -0.000000424 -0.000010627 12 1 -0.000009177 0.000009857 0.000013817 13 1 0.000005707 0.000003716 0.000007121 14 1 0.000089716 0.000059351 0.000018123 15 1 -0.000032087 -0.000016292 -0.000040742 16 1 -0.000017791 -0.000019248 0.000000996 17 1 0.000014455 -0.000020475 -0.000034722 18 7 -0.000005161 -0.000506538 -0.000124482 19 8 -0.000256612 0.000239198 0.000062758 20 8 0.000220269 0.000124135 -0.000057623 21 1 -0.000000275 -0.000034010 -0.000012039 22 8 -0.000093182 -0.000114704 0.000016156 23 1 0.000000518 -0.000014633 -0.000003689 24 1 -0.000019794 -0.000038568 0.000017946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506538 RMS 0.000117873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316868 RMS 0.000062480 Search for a local minimum. Step number 14 out of a maximum of 144 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 10 11 12 13 14 DE= -6.40D-06 DEPred=-6.77D-06 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 2.95D-02 DXNew= 8.4853D-01 8.8573D-02 Trust test= 9.45D-01 RLast= 2.95D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 -1 0 -1 -1 0 1 0 1 0 Eigenvalues --- 0.00114 0.00583 0.00630 0.00737 0.01228 Eigenvalues --- 0.01295 0.01618 0.01673 0.01857 0.02363 Eigenvalues --- 0.02544 0.02838 0.03259 0.03399 0.03929 Eigenvalues --- 0.04287 0.05003 0.05580 0.05700 0.05986 Eigenvalues --- 0.06415 0.07301 0.08070 0.08142 0.09450 Eigenvalues --- 0.09594 0.10673 0.12309 0.15682 0.15693 Eigenvalues --- 0.15893 0.18146 0.18766 0.20132 0.21247 Eigenvalues --- 0.22468 0.23039 0.24058 0.24353 0.24830 Eigenvalues --- 0.26142 0.27449 0.28182 0.28401 0.29829 Eigenvalues --- 0.30458 0.31030 0.31650 0.31888 0.31910 Eigenvalues --- 0.31947 0.31982 0.32011 0.32048 0.32399 Eigenvalues --- 0.33204 0.33298 0.34097 0.35927 0.43759 Eigenvalues --- 0.49665 0.52358 0.54931 0.66264 0.86678 Eigenvalues --- 0.98411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 RFO step: Lambda=-4.55085187D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50623 -0.32088 -0.35590 0.17054 Iteration 1 RMS(Cart)= 0.00305542 RMS(Int)= 0.00000546 Iteration 2 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85882 0.00004 0.00004 0.00010 0.00014 2.85897 R2 2.90112 0.00003 0.00023 0.00008 0.00031 2.90143 R3 2.06615 0.00001 -0.00001 0.00004 0.00003 2.06618 R4 2.08142 -0.00004 -0.00011 -0.00007 -0.00018 2.08124 R5 2.88550 -0.00012 -0.00039 -0.00037 -0.00075 2.88474 R6 2.28821 0.00009 -0.00001 0.00014 0.00012 2.28834 R7 2.58663 -0.00022 0.00066 -0.00160 -0.00095 2.58569 R8 2.70454 -0.00003 -0.00021 -0.00017 -0.00038 2.70416 R9 2.77988 0.00003 -0.00023 0.00025 0.00002 2.77990 R10 2.05512 -0.00001 0.00005 -0.00006 -0.00001 2.05511 R11 2.79034 0.00008 -0.00017 0.00057 0.00039 2.79073 R12 2.09781 0.00000 0.00012 -0.00010 0.00002 2.09783 R13 3.00843 -0.00018 -0.00028 -0.00039 -0.00067 3.00776 R14 2.57431 -0.00009 -0.00011 -0.00018 -0.00030 2.57401 R15 2.05136 -0.00001 0.00008 -0.00016 -0.00008 2.05127 R16 2.69922 0.00020 0.00043 0.00030 0.00073 2.69995 R17 2.05215 -0.00001 -0.00003 0.00001 -0.00002 2.05213 R18 2.81762 -0.00004 -0.00000 -0.00006 -0.00007 2.81755 R19 2.90895 -0.00014 -0.00028 -0.00030 -0.00058 2.90837 R20 2.07192 0.00000 -0.00000 0.00007 0.00007 2.07199 R21 2.09137 0.00006 0.00010 0.00014 0.00023 2.09160 R22 2.07220 -0.00000 -0.00002 0.00003 0.00001 2.07221 R23 2.06592 -0.00001 -0.00004 0.00001 -0.00003 2.06589 R24 2.28840 0.00032 0.00026 0.00013 0.00039 2.28879 R25 2.29069 0.00021 0.00026 -0.00001 0.00025 2.29093 A1 1.95825 -0.00000 -0.00016 0.00031 0.00017 1.95842 A2 1.88697 0.00002 -0.00016 0.00010 -0.00007 1.88690 A3 1.87158 -0.00002 0.00040 -0.00035 0.00005 1.87163 A4 1.96015 -0.00002 -0.00018 -0.00032 -0.00051 1.95964 A5 1.92105 0.00003 0.00009 0.00020 0.00029 1.92135 A6 1.86113 -0.00000 0.00003 0.00005 0.00008 1.86121 A7 2.03630 -0.00001 -0.00001 0.00011 0.00011 2.03642 A8 2.17551 -0.00002 0.00005 -0.00016 -0.00011 2.17540 A9 2.07130 0.00004 -0.00006 0.00010 0.00004 2.07134 A10 2.05993 0.00001 0.00026 -0.00018 0.00008 2.06001 A11 2.12866 0.00002 0.00001 0.00011 0.00012 2.12878 A12 2.09395 -0.00003 -0.00029 0.00006 -0.00023 2.09372 A13 2.11234 0.00002 -0.00009 0.00035 0.00025 2.11259 A14 2.08713 -0.00002 0.00038 -0.00036 0.00002 2.08716 A15 2.08308 0.00000 -0.00024 -0.00004 -0.00028 2.08280 A16 2.03922 0.00006 0.00047 -0.00024 0.00022 2.03944 A17 1.85393 -0.00002 0.00005 0.00003 0.00010 1.85403 A18 1.96631 0.00004 -0.00018 -0.00058 -0.00076 1.96555 A19 1.86929 -0.00002 -0.00032 0.00035 0.00002 1.86931 A20 1.96484 -0.00010 -0.00063 0.00009 -0.00054 1.96430 A21 1.73742 0.00005 0.00067 0.00056 0.00124 1.73866 A22 2.09976 -0.00005 -0.00021 -0.00003 -0.00024 2.09952 A23 2.05619 0.00001 0.00005 0.00008 0.00013 2.05631 A24 2.12674 0.00003 0.00013 -0.00002 0.00011 2.12685 A25 2.11048 -0.00008 0.00001 -0.00031 -0.00030 2.11019 A26 2.09731 0.00009 0.00039 0.00038 0.00077 2.09808 A27 2.07439 -0.00001 -0.00040 -0.00006 -0.00045 2.07394 A28 2.10045 0.00008 0.00022 0.00021 0.00043 2.10089 A29 2.08510 0.00000 0.00020 0.00007 0.00028 2.08538 A30 2.09699 -0.00008 -0.00044 -0.00027 -0.00071 2.09629 A31 1.98214 0.00003 0.00044 0.00051 0.00096 1.98310 A32 1.91868 -0.00000 -0.00016 -0.00020 -0.00036 1.91832 A33 1.85160 -0.00006 -0.00033 -0.00039 -0.00072 1.85088 A34 1.95970 -0.00000 -0.00002 -0.00032 -0.00034 1.95936 A35 1.90844 0.00005 0.00032 0.00065 0.00096 1.90941 A36 1.83413 -0.00002 -0.00032 -0.00031 -0.00062 1.83350 A37 1.94522 0.00000 0.00028 0.00041 0.00069 1.94591 A38 1.92305 -0.00001 -0.00015 -0.00026 -0.00041 1.92264 A39 1.92201 0.00000 -0.00001 -0.00015 -0.00017 1.92185 A40 1.90804 -0.00001 -0.00004 -0.00012 -0.00016 1.90788 A41 1.90112 0.00002 -0.00001 0.00013 0.00012 1.90124 A42 1.86240 0.00000 -0.00009 -0.00002 -0.00011 1.86229 A43 2.01305 0.00016 -0.00003 0.00038 0.00035 2.01340 A44 2.01268 -0.00015 -0.00054 0.00053 -0.00001 2.01267 A45 2.25635 -0.00000 0.00073 -0.00089 -0.00016 2.25619 D1 0.54401 -0.00001 0.00148 -0.00057 0.00090 0.54491 D2 -2.61060 0.00004 0.00040 0.00421 0.00461 -2.60599 D3 2.71507 -0.00002 0.00103 -0.00071 0.00032 2.71539 D4 -0.43954 0.00002 -0.00005 0.00408 0.00403 -0.43551 D5 -1.56735 -0.00002 0.00119 -0.00078 0.00041 -1.56694 D6 1.56122 0.00002 0.00011 0.00400 0.00412 1.56534 D7 -0.95999 0.00003 0.00027 0.00145 0.00172 -0.95827 D8 1.16144 0.00002 0.00030 0.00139 0.00170 1.16314 D9 -3.07194 0.00001 0.00010 0.00112 0.00121 -3.07073 D10 -3.08988 0.00002 0.00072 0.00133 0.00205 -3.08783 D11 -0.96846 0.00001 0.00076 0.00127 0.00203 -0.96643 D12 1.08135 0.00000 0.00055 0.00100 0.00155 1.08290 D13 1.12262 0.00002 0.00074 0.00135 0.00208 1.12470 D14 -3.03914 0.00000 0.00077 0.00129 0.00206 -3.03708 D15 -0.98933 -0.00000 0.00056 0.00101 0.00158 -0.98776 D16 3.02206 -0.00003 -0.00254 -0.00032 -0.00286 3.01919 D17 -0.08098 -0.00003 -0.00185 -0.00001 -0.00186 -0.08284 D18 -0.10733 -0.00008 -0.00153 -0.00480 -0.00634 -0.11366 D19 3.07282 -0.00007 -0.00084 -0.00449 -0.00533 3.06749 D20 3.08849 0.00000 0.00080 0.00007 0.00087 3.08935 D21 -0.01463 0.00001 -0.00057 0.00162 0.00104 -0.01359 D22 -0.09086 -0.00000 0.00012 -0.00023 -0.00011 -0.09097 D23 3.08921 0.00000 -0.00125 0.00131 0.00006 3.08927 D24 3.13596 0.00000 -0.00034 0.00024 -0.00010 3.13586 D25 0.03261 0.00001 0.00020 -0.00029 -0.00009 0.03252 D26 0.03365 0.00001 0.00036 0.00056 0.00092 0.03457 D27 -3.06970 0.00002 0.00090 0.00003 0.00093 -3.06877 D28 0.14495 0.00000 -0.00067 -0.00030 -0.00097 0.14398 D29 -1.93847 0.00001 -0.00060 -0.00061 -0.00121 -1.93968 D30 2.46014 -0.00005 -0.00134 -0.00103 -0.00237 2.45777 D31 -3.03502 -0.00000 0.00071 -0.00185 -0.00114 -3.03616 D32 1.16474 0.00001 0.00079 -0.00216 -0.00137 1.16336 D33 -0.71984 -0.00006 0.00004 -0.00258 -0.00254 -0.72238 D34 -0.14750 0.00001 0.00085 0.00053 0.00138 -0.14611 D35 3.02730 0.00001 0.00191 -0.00026 0.00165 3.02895 D36 1.92768 -0.00000 0.00098 0.00068 0.00166 1.92934 D37 -1.18071 0.00000 0.00204 -0.00012 0.00193 -1.17878 D38 -2.46334 -0.00000 0.00132 0.00156 0.00288 -2.46046 D39 0.71145 0.00000 0.00238 0.00077 0.00315 0.71460 D40 0.43901 -0.00010 0.00117 -0.00118 -0.00001 0.43899 D41 -2.74839 0.00010 0.00466 -0.00077 0.00388 -2.74451 D42 2.79004 -0.00008 0.00104 -0.00202 -0.00098 2.78907 D43 -0.39736 0.00012 0.00453 -0.00161 0.00292 -0.39444 D44 -1.51857 -0.00011 0.00079 -0.00130 -0.00050 -1.51908 D45 1.57721 0.00009 0.00427 -0.00089 0.00339 1.58061 D46 0.09739 -0.00001 -0.00046 -0.00019 -0.00065 0.09674 D47 -3.09278 -0.00000 -0.00037 0.00010 -0.00027 -3.09306 D48 -3.07877 -0.00001 -0.00157 0.00063 -0.00094 -3.07971 D49 0.01424 -0.00001 -0.00148 0.00093 -0.00056 0.01368 D50 -0.03768 -0.00001 -0.00020 -0.00035 -0.00054 -0.03822 D51 3.06542 -0.00001 -0.00072 0.00018 -0.00054 3.06488 D52 -3.13131 -0.00001 -0.00030 -0.00065 -0.00095 -3.13226 D53 -0.02822 -0.00002 -0.00083 -0.00012 -0.00095 -0.02917 D54 -0.45360 0.00000 0.00152 0.00104 0.00256 -0.45104 D55 -2.66568 -0.00001 0.00133 0.00124 0.00257 -2.66311 D56 1.64307 0.00004 0.00195 0.00189 0.00383 1.64691 D57 2.72616 0.00001 0.00204 0.00051 0.00255 2.72871 D58 0.51407 -0.00000 0.00185 0.00071 0.00256 0.51663 D59 -1.46036 0.00005 0.00247 0.00136 0.00383 -1.45653 D60 0.91863 -0.00003 -0.00177 -0.00165 -0.00342 0.91521 D61 -1.21149 -0.00001 -0.00174 -0.00151 -0.00325 -1.21474 D62 3.04275 -0.00002 -0.00161 -0.00149 -0.00310 3.03965 D63 3.10902 -0.00002 -0.00164 -0.00178 -0.00342 3.10560 D64 0.97890 -0.00000 -0.00161 -0.00163 -0.00324 0.97565 D65 -1.05005 -0.00001 -0.00148 -0.00161 -0.00309 -1.05314 D66 -1.14554 -0.00001 -0.00185 -0.00194 -0.00378 -1.14932 D67 3.00753 0.00000 -0.00182 -0.00179 -0.00361 3.00392 D68 0.97858 -0.00000 -0.00169 -0.00177 -0.00346 0.97512 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.015510 0.001800 NO RMS Displacement 0.003056 0.001200 NO Predicted change in Energy=-2.212785D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025830 0.143336 0.028701 2 6 0 -0.133719 0.057726 1.535318 3 6 0 1.177961 0.014246 2.315015 4 6 0 1.117141 0.084397 3.680148 5 6 0 2.334360 -0.017288 4.499940 6 6 0 3.624833 -0.008048 3.781948 7 6 0 3.655059 -0.080590 2.422111 8 6 0 2.447914 -0.048321 1.658509 9 6 0 2.505540 -0.030091 0.168749 10 6 0 1.228499 -0.563633 -0.504415 11 1 0 1.153801 -1.644488 -0.335210 12 1 0 1.310508 -0.419723 -1.585018 13 1 0 3.406070 -0.551663 -0.176519 14 1 0 2.658118 1.027833 -0.118621 15 1 0 4.605341 -0.119168 1.897948 16 1 0 4.533843 0.025749 4.374268 17 1 0 2.266549 -0.986418 5.037121 18 7 0 2.320254 0.977116 5.742625 19 8 0 1.221310 1.305212 6.132004 20 8 0 3.409907 1.261150 6.191708 21 1 0 0.151177 0.181063 4.170310 22 8 0 -1.176505 0.031470 2.150359 23 1 0 -0.945164 -0.263100 -0.401542 24 1 0 0.000857 1.211972 -0.236373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512899 0.000000 3 C 2.587085 1.526540 0.000000 4 C 3.826607 2.483074 1.368286 0.000000 5 C 5.058486 3.858241 2.472276 1.471062 0.000000 6 C 5.238046 4.379314 2.852994 2.511460 1.476793 7 C 4.396305 3.893632 2.481225 2.837412 2.462849 8 C 2.968571 2.586745 1.430977 2.423963 2.843869 9 C 2.541166 2.973367 2.524062 3.777655 4.334591 10 C 1.535369 2.530264 2.878487 4.235907 5.154124 11 H 2.172619 2.837977 3.126607 4.371897 5.236428 12 H 2.169545 3.471346 3.926342 5.292778 6.183603 13 H 3.507574 3.978926 3.390054 4.529641 4.827359 14 H 2.829773 3.386883 3.023378 4.206582 4.746389 15 H 5.001073 4.756204 3.455239 3.922399 3.455155 16 H 6.299872 5.463222 3.937333 3.486989 2.203490 17 H 5.622777 4.371973 3.097775 2.075852 1.110124 18 N 6.232835 4.956682 3.739046 2.549165 1.591635 19 O 6.336846 4.951954 4.029625 2.740956 2.377293 20 O 7.143980 5.973900 4.643824 3.598536 2.377663 21 H 4.145561 2.653217 2.127024 1.087515 2.216819 22 O 2.416195 1.210936 2.360279 2.757511 4.224817 23 H 1.093377 2.124334 3.458939 4.586288 5.902561 24 H 1.101344 2.118793 3.054456 4.225712 5.421160 6 7 8 9 10 6 C 0.000000 7 C 1.362107 0.000000 8 C 2.428118 1.428750 0.000000 9 C 3.782659 2.530134 1.490985 0.000000 10 C 4.942065 3.832242 2.535895 1.539043 0.000000 11 H 5.072960 4.037931 2.863109 2.165052 1.096566 12 H 5.859173 4.654999 3.457181 2.157688 1.093223 13 H 4.001605 2.652694 2.130433 1.096450 2.202153 14 H 4.149944 2.945812 2.088177 1.106827 2.173802 15 H 2.126782 1.085943 2.171829 2.721621 4.167968 16 H 1.085487 2.143475 3.425191 4.669423 5.922349 17 H 2.092272 3.096250 3.511117 4.967164 5.653753 18 N 2.552788 3.731791 4.212817 5.667177 6.526205 19 O 3.608925 4.648321 4.832057 6.244413 6.894541 20 O 2.732032 4.008769 4.815604 6.225850 7.275056 21 H 3.500411 3.924519 3.411270 4.647591 4.854714 22 O 5.071143 4.840497 3.658510 4.181868 3.631255 23 H 6.200928 5.400775 3.975288 3.505265 2.196750 24 H 5.546941 4.700153 3.341707 2.824940 2.175253 11 12 13 14 15 11 H 0.000000 12 H 1.756879 0.000000 13 H 2.508419 2.528371 0.000000 14 H 3.074277 2.462071 1.748598 0.000000 15 H 4.384828 4.803885 2.434895 3.028834 0.000000 16 H 6.032707 6.789803 4.723869 4.970771 2.481587 17 H 5.525686 6.714751 5.354397 5.549074 4.009549 18 N 6.721123 7.527623 6.209061 5.871196 4.604889 19 O 7.108456 7.907957 6.929548 6.419632 5.604263 20 O 7.492222 8.228626 6.621225 6.359236 4.665910 21 H 4.963627 5.901592 5.479611 5.039514 5.009326 22 O 3.797000 4.510194 5.172466 4.565670 5.789313 23 H 2.513620 2.552097 4.366594 3.837993 6.009698 24 H 3.081949 2.489269 3.835293 2.666235 5.246763 16 17 18 19 20 16 H 0.000000 17 H 2.569918 0.000000 18 N 2.770826 2.087123 0.000000 19 O 3.962264 2.746427 1.211174 0.000000 20 O 2.468307 2.773427 1.212309 2.189854 0.000000 21 H 4.390157 2.566938 2.794776 2.501427 3.983962 22 O 6.128121 4.606963 5.101564 4.819277 6.235366 23 H 7.274015 6.357463 7.067664 7.059775 8.047417 24 H 6.573666 6.146220 6.417412 6.484938 7.276281 21 22 23 24 21 H 0.000000 22 O 2.421842 0.000000 23 H 4.722401 2.579241 0.000000 24 H 4.528159 2.911400 1.760134 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 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 3.171057 0.778884 0.388647 2 6 0 1.815341 1.319768 -0.009276 3 6 0 0.682540 0.304358 -0.135870 4 6 0 -0.583592 0.776890 -0.349952 5 6 0 -1.713726 -0.143965 -0.547045 6 6 0 -1.452636 -1.579191 -0.317095 7 6 0 -0.181376 -2.021445 -0.108188 8 6 0 0.905447 -1.101588 0.010162 9 6 0 2.273186 -1.597788 0.335909 10 6 0 3.397631 -0.651546 -0.121149 11 1 0 3.454272 -0.657926 -1.216233 12 1 0 4.353973 -1.034136 0.245147 13 1 0 2.403382 -2.615239 -0.051448 14 1 0 2.306228 -1.703087 1.437220 15 1 0 0.014654 -3.082319 0.015867 16 1 0 -2.297439 -2.259854 -0.352983 17 1 0 -2.022104 -0.034073 -1.607801 18 7 0 -3.043624 0.356904 0.169758 19 8 0 -3.118242 1.552618 0.347641 20 8 0 -3.855996 -0.508018 0.418060 21 1 0 -0.753233 1.849345 -0.411192 22 8 0 1.575179 2.487689 -0.220580 23 1 0 3.933791 1.473635 0.026665 24 1 0 3.221098 0.800746 1.488637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3804582 0.4569619 0.3551749 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 864.4366498246 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.13D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572033/Gau-28454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000057 0.000010 0.000123 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -667.105412142 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0093 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 -0.000010918 0.000106920 -0.000018443 2 6 0.000014010 -0.000332346 -0.000051179 3 6 -0.000038274 0.000135339 -0.000204332 4 6 -0.000028905 0.000008613 0.000221490 5 6 0.000000012 0.000057529 0.000212978 6 6 0.000015660 -0.000001042 -0.000033180 7 6 0.000004193 -0.000004795 -0.000004364 8 6 0.000070331 -0.000063774 -0.000086397 9 6 -0.000070609 -0.000027861 0.000006656 10 6 0.000026777 0.000024858 0.000044648 11 1 0.000001191 0.000002430 -0.000001688 12 1 -0.000010714 0.000009204 0.000006714 13 1 0.000011410 0.000005850 0.000000030 14 1 0.000028136 0.000013046 -0.000004016 15 1 -0.000006070 -0.000014106 0.000005655 16 1 -0.000008557 0.000019783 0.000015088 17 1 0.000007867 0.000015263 -0.000014930 18 7 -0.000039427 -0.000003886 -0.000215034 19 8 -0.000009356 0.000000801 0.000085587 20 8 0.000048172 -0.000044848 0.000039092 21 1 -0.000000906 -0.000001420 -0.000004296 22 8 -0.000019576 0.000071282 0.000007113 23 1 0.000003315 0.000010792 0.000020605 24 1 0.000012239 0.000012367 -0.000027798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332346 RMS 0.000072979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000278677 RMS 0.000036795 Search for a local minimum. Step number 15 out of a maximum of 144 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 10 11 12 13 14 15 DE= -2.29D-06 DEPred=-2.21D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 8.4853D-01 6.1970D-02 Trust test= 1.03D+00 RLast= 2.07D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 -1 0 -1 -1 0 1 0 1 0 Eigenvalues --- 0.00104 0.00462 0.00630 0.00729 0.01288 Eigenvalues --- 0.01338 0.01623 0.01818 0.01926 0.02220 Eigenvalues --- 0.02544 0.02837 0.03237 0.03361 0.03914 Eigenvalues --- 0.04289 0.05001 0.05574 0.05615 0.05978 Eigenvalues --- 0.06759 0.07969 0.08109 0.08250 0.09448 Eigenvalues --- 0.09517 0.10664 0.12306 0.15506 0.15732 Eigenvalues --- 0.15937 0.17865 0.18836 0.20061 0.21361 Eigenvalues --- 0.22449 0.23026 0.23613 0.24372 0.24735 Eigenvalues --- 0.26007 0.27446 0.27952 0.28522 0.29870 Eigenvalues --- 0.31000 0.31181 0.31882 0.31894 0.31924 Eigenvalues --- 0.31971 0.31992 0.32020 0.32144 0.33196 Eigenvalues --- 0.33283 0.34094 0.34607 0.36048 0.44406 Eigenvalues --- 0.49315 0.52375 0.55096 0.67178 0.87461 Eigenvalues --- 0.98375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 RFO step: Lambda=-1.80478964D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87303 0.53342 -0.30735 -0.21680 0.11770 Iteration 1 RMS(Cart)= 0.00090885 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85897 0.00000 0.00002 -0.00004 -0.00002 2.85895 R2 2.90143 -0.00002 0.00009 -0.00010 -0.00002 2.90141 R3 2.06618 -0.00001 0.00001 -0.00002 -0.00002 2.06617 R4 2.08124 0.00002 -0.00005 0.00005 0.00000 2.08124 R5 2.88474 0.00002 -0.00020 0.00008 -0.00011 2.88463 R6 2.28834 0.00002 -0.00007 0.00008 0.00001 2.28835 R7 2.58569 0.00028 0.00051 -0.00018 0.00033 2.58602 R8 2.70416 0.00006 -0.00010 0.00012 0.00002 2.70418 R9 2.77990 0.00006 -0.00017 0.00027 0.00010 2.78000 R10 2.05511 -0.00000 0.00004 -0.00004 -0.00000 2.05510 R11 2.79073 0.00004 -0.00014 0.00025 0.00011 2.79084 R12 2.09783 -0.00002 0.00010 -0.00012 -0.00002 2.09781 R13 3.00776 -0.00010 -0.00025 -0.00011 -0.00037 3.00739 R14 2.57401 0.00003 -0.00004 0.00002 -0.00002 2.57399 R15 2.05127 0.00000 0.00007 -0.00007 -0.00000 2.05127 R16 2.69995 0.00001 0.00015 -0.00006 0.00009 2.70004 R17 2.05213 -0.00001 -0.00002 0.00000 -0.00001 2.05212 R18 2.81755 -0.00002 -0.00002 0.00000 -0.00001 2.81754 R19 2.90837 -0.00004 -0.00013 -0.00001 -0.00014 2.90823 R20 2.07199 0.00001 -0.00000 0.00002 0.00002 2.07201 R21 2.09160 0.00002 0.00006 0.00001 0.00007 2.09167 R22 2.07221 -0.00000 -0.00000 -0.00000 -0.00000 2.07221 R23 2.06589 -0.00001 -0.00001 -0.00000 -0.00002 2.06588 R24 2.28879 0.00004 0.00021 -0.00000 0.00021 2.28899 R25 2.29093 0.00005 0.00024 -0.00014 0.00010 2.29103 A1 1.95842 -0.00002 -0.00006 -0.00012 -0.00017 1.95825 A2 1.88690 -0.00001 -0.00012 0.00001 -0.00011 1.88679 A3 1.87163 0.00003 0.00024 -0.00003 0.00021 1.87184 A4 1.95964 0.00002 -0.00009 0.00008 -0.00001 1.95963 A5 1.92135 -0.00001 0.00005 0.00002 0.00007 1.92142 A6 1.86121 -0.00000 -0.00002 0.00004 0.00002 1.86124 A7 2.03642 0.00001 0.00004 -0.00012 -0.00008 2.03634 A8 2.17540 -0.00001 0.00007 -0.00008 -0.00001 2.17539 A9 2.07134 0.00000 -0.00012 0.00019 0.00006 2.07140 A10 2.06001 0.00004 0.00020 -0.00009 0.00011 2.06012 A11 2.12878 -0.00003 -0.00006 -0.00001 -0.00006 2.12872 A12 2.09372 -0.00002 -0.00015 0.00012 -0.00004 2.09368 A13 2.11259 -0.00002 -0.00011 0.00010 -0.00002 2.11257 A14 2.08716 0.00001 0.00023 -0.00023 0.00000 2.08716 A15 2.08280 0.00001 -0.00010 0.00011 0.00001 2.08282 A16 2.03944 -0.00003 0.00023 -0.00027 -0.00005 2.03939 A17 1.85403 -0.00000 0.00006 -0.00006 0.00002 1.85405 A18 1.96555 0.00009 0.00010 0.00013 0.00024 1.96579 A19 1.86931 0.00001 -0.00027 0.00016 -0.00010 1.86921 A20 1.96430 -0.00004 -0.00048 0.00025 -0.00023 1.96407 A21 1.73866 -0.00001 0.00037 -0.00023 0.00015 1.73881 A22 2.09952 0.00006 -0.00010 0.00017 0.00007 2.09959 A23 2.05631 -0.00005 -0.00003 -0.00009 -0.00012 2.05620 A24 2.12685 -0.00001 0.00010 -0.00006 0.00004 2.12689 A25 2.11019 0.00003 0.00003 -0.00002 0.00001 2.11020 A26 2.09808 -0.00002 0.00023 -0.00013 0.00009 2.09817 A27 2.07394 -0.00001 -0.00025 0.00014 -0.00011 2.07383 A28 2.10089 -0.00002 0.00008 -0.00007 0.00001 2.10090 A29 2.08538 -0.00000 0.00013 -0.00002 0.00011 2.08549 A30 2.09629 0.00002 -0.00022 0.00008 -0.00014 2.09615 A31 1.98310 0.00001 0.00020 0.00015 0.00035 1.98345 A32 1.91832 -0.00001 -0.00004 -0.00001 -0.00005 1.91826 A33 1.85088 -0.00001 -0.00018 -0.00006 -0.00024 1.85063 A34 1.95936 0.00001 0.00002 -0.00002 -0.00001 1.95935 A35 1.90941 0.00000 0.00012 0.00001 0.00013 1.90954 A36 1.83350 -0.00001 -0.00015 -0.00008 -0.00023 1.83327 A37 1.94591 0.00003 0.00012 0.00005 0.00018 1.94609 A38 1.92264 -0.00001 -0.00004 -0.00003 -0.00007 1.92257 A39 1.92185 -0.00002 0.00001 -0.00010 -0.00009 1.92176 A40 1.90788 -0.00001 -0.00001 0.00000 -0.00001 1.90787 A41 1.90124 -0.00000 -0.00003 0.00003 0.00000 1.90124 A42 1.86229 0.00001 -0.00006 0.00004 -0.00002 1.86227 A43 2.01340 0.00010 0.00003 0.00027 0.00030 2.01370 A44 2.01267 -0.00008 -0.00049 0.00024 -0.00025 2.01242 A45 2.25619 -0.00003 0.00055 -0.00061 -0.00006 2.25613 D1 0.54491 0.00005 0.00064 0.00129 0.00194 0.54685 D2 -2.60599 -0.00004 -0.00057 -0.00003 -0.00060 -2.60659 D3 2.71539 0.00005 0.00041 0.00132 0.00173 2.71713 D4 -0.43551 -0.00004 -0.00080 0.00000 -0.00080 -0.43631 D5 -1.56694 0.00005 0.00045 0.00136 0.00181 -1.56513 D6 1.56534 -0.00003 -0.00076 0.00004 -0.00072 1.56462 D7 -0.95827 -0.00002 0.00020 -0.00037 -0.00018 -0.95844 D8 1.16314 -0.00001 0.00023 -0.00035 -0.00012 1.16302 D9 -3.07073 -0.00002 0.00015 -0.00038 -0.00023 -3.07096 D10 -3.08783 0.00000 0.00045 -0.00035 0.00010 -3.08773 D11 -0.96643 0.00001 0.00049 -0.00033 0.00016 -0.96626 D12 1.08290 0.00000 0.00040 -0.00036 0.00004 1.08294 D13 1.12470 0.00000 0.00050 -0.00047 0.00003 1.12473 D14 -3.03708 0.00001 0.00054 -0.00045 0.00009 -3.03699 D15 -0.98776 0.00000 0.00045 -0.00048 -0.00003 -0.98779 D16 3.01919 -0.00006 -0.00129 -0.00081 -0.00210 3.01710 D17 -0.08284 -0.00007 -0.00092 -0.00152 -0.00244 -0.08528 D18 -0.11366 0.00002 -0.00015 0.00043 0.00028 -0.11338 D19 3.06749 0.00001 0.00022 -0.00028 -0.00006 3.06743 D20 3.08935 -0.00001 -0.00019 -0.00027 -0.00047 3.08889 D21 -0.01359 -0.00002 -0.00075 0.00032 -0.00043 -0.01403 D22 -0.09097 -0.00000 -0.00055 0.00042 -0.00013 -0.09111 D23 3.08927 -0.00000 -0.00111 0.00101 -0.00010 3.08917 D24 3.13586 0.00002 0.00001 0.00056 0.00057 3.13643 D25 0.03252 0.00003 0.00025 0.00068 0.00093 0.03345 D26 0.03457 0.00001 0.00038 -0.00016 0.00022 0.03479 D27 -3.06877 0.00002 0.00062 -0.00004 0.00058 -3.06819 D28 0.14398 -0.00001 0.00040 -0.00041 -0.00001 0.14397 D29 -1.93968 0.00000 0.00054 -0.00041 0.00013 -1.93954 D30 2.45777 -0.00002 0.00001 -0.00017 -0.00016 2.45761 D31 -3.03616 -0.00001 0.00096 -0.00100 -0.00005 -3.03621 D32 1.16336 0.00000 0.00110 -0.00100 0.00010 1.16346 D33 -0.72238 -0.00002 0.00058 -0.00076 -0.00019 -0.72257 D34 -0.14611 0.00001 -0.00002 0.00009 0.00006 -0.14605 D35 3.02895 0.00001 0.00084 -0.00085 -0.00000 3.02895 D36 1.92934 -0.00001 0.00001 -0.00003 -0.00002 1.92932 D37 -1.17878 -0.00001 0.00088 -0.00097 -0.00009 -1.17886 D38 -2.46046 -0.00004 0.00010 -0.00010 -0.00000 -2.46047 D39 0.71460 -0.00004 0.00097 -0.00103 -0.00007 0.71453 D40 0.43899 0.00005 -0.00046 0.00053 0.00006 0.43905 D41 -2.74451 -0.00003 0.00167 -0.00164 0.00002 -2.74449 D42 2.78907 0.00004 -0.00051 0.00051 -0.00000 2.78906 D43 -0.39444 -0.00004 0.00162 -0.00166 -0.00004 -0.39448 D44 -1.51908 0.00002 -0.00079 0.00066 -0.00012 -1.51920 D45 1.58061 -0.00005 0.00134 -0.00150 -0.00016 1.58044 D46 0.09674 0.00000 -0.00018 0.00020 0.00002 0.09676 D47 -3.09306 0.00000 -0.00003 0.00001 -0.00002 -3.09308 D48 -3.07971 -0.00000 -0.00108 0.00117 0.00009 -3.07962 D49 0.01368 -0.00000 -0.00094 0.00099 0.00005 0.01373 D50 -0.03822 -0.00001 -0.00001 -0.00016 -0.00017 -0.03839 D51 3.06488 -0.00002 -0.00024 -0.00028 -0.00052 3.06436 D52 -3.13226 -0.00001 -0.00017 0.00003 -0.00013 -3.13239 D53 -0.02917 -0.00002 -0.00040 -0.00009 -0.00048 -0.02965 D54 -0.45104 0.00001 0.00057 0.00032 0.00088 -0.45015 D55 -2.66311 -0.00001 0.00042 0.00024 0.00067 -2.66245 D56 1.64691 0.00001 0.00071 0.00037 0.00108 1.64799 D57 2.72871 0.00002 0.00080 0.00044 0.00124 2.72995 D58 0.51663 0.00000 0.00065 0.00036 0.00102 0.51765 D59 -1.45653 0.00002 0.00094 0.00049 0.00144 -1.45510 D60 0.91521 -0.00000 -0.00080 -0.00044 -0.00124 0.91396 D61 -1.21474 -0.00001 -0.00082 -0.00045 -0.00127 -1.21601 D62 3.03965 -0.00001 -0.00073 -0.00051 -0.00124 3.03841 D63 3.10560 0.00001 -0.00068 -0.00036 -0.00104 3.10456 D64 0.97565 0.00000 -0.00070 -0.00036 -0.00106 0.97459 D65 -1.05314 -0.00000 -0.00061 -0.00043 -0.00103 -1.05418 D66 -1.14932 0.00000 -0.00078 -0.00046 -0.00125 -1.15057 D67 3.00392 -0.00000 -0.00080 -0.00047 -0.00127 3.00265 D68 0.97512 -0.00001 -0.00071 -0.00053 -0.00124 0.97388 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003888 0.001800 NO RMS Displacement 0.000909 0.001200 YES Predicted change in Energy=-7.730344D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025812 0.143594 0.028847 2 6 0 -0.133862 0.055754 1.535314 3 6 0 1.177741 0.013440 2.315091 4 6 0 1.116921 0.084159 3.680370 5 6 0 2.334222 -0.017003 4.500198 6 6 0 3.624689 -0.007876 3.782075 7 6 0 3.654917 -0.080910 2.422275 8 6 0 2.447734 -0.049038 1.658626 9 6 0 2.505585 -0.030683 0.168884 10 6 0 1.228457 -0.562931 -0.504970 11 1 0 1.153431 -1.643980 -0.337169 12 1 0 1.310545 -0.417666 -1.585377 13 1 0 3.405852 -0.552811 -0.176261 14 1 0 2.659331 1.027223 -0.118082 15 1 0 4.605146 -0.119551 1.898037 16 1 0 4.533668 0.026312 4.374414 17 1 0 2.266660 -0.985970 5.037678 18 7 0 2.320443 0.977829 5.742294 19 8 0 1.221656 1.306358 6.132094 20 8 0 3.410385 1.261847 6.190825 21 1 0 0.150949 0.180850 4.170507 22 8 0 -1.176718 0.029419 2.150245 23 1 0 -0.945150 -0.262191 -0.401978 24 1 0 0.001036 1.212566 -0.234856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512889 0.000000 3 C 2.586966 1.526481 0.000000 4 C 3.826616 2.483250 1.368461 0.000000 5 C 5.058510 3.858402 2.472461 1.471112 0.000000 6 C 5.237922 4.379348 2.853077 2.511516 1.476851 7 C 4.396211 3.893613 2.481288 2.837512 2.462941 8 C 2.968454 2.586662 1.430990 2.424099 2.844019 9 C 2.541251 2.973430 2.524148 3.777845 4.334723 10 C 1.535360 2.530108 2.878806 4.236536 5.154848 11 H 2.172557 2.837677 3.127638 4.373605 5.238458 12 H 2.169466 3.471189 3.926467 5.293148 6.184066 13 H 3.507616 3.978620 3.389979 4.529740 4.827499 14 H 2.830615 3.388126 3.023772 4.206737 4.746009 15 H 5.000889 4.756100 3.455246 3.922489 3.455264 16 H 6.299728 5.463259 3.937413 3.487005 2.203466 17 H 5.623143 4.371985 3.097910 2.075900 1.110111 18 N 6.232523 4.957067 3.739189 2.549244 1.591441 19 O 6.337020 4.952961 4.030270 2.741476 2.377430 20 O 7.143383 5.974122 4.643763 3.598515 2.377353 21 H 4.145598 2.653490 2.127180 1.087513 2.216872 22 O 2.416185 1.210943 2.360277 2.757727 4.225059 23 H 1.093368 2.124236 3.459061 4.586683 5.903026 24 H 1.101345 2.118941 3.053648 4.224630 5.419993 6 7 8 9 10 6 C 0.000000 7 C 1.362095 0.000000 8 C 2.428159 1.428799 0.000000 9 C 3.782600 2.530070 1.490977 0.000000 10 C 4.942547 3.832599 2.536113 1.538969 0.000000 11 H 5.074655 4.039202 2.863959 2.164980 1.096564 12 H 5.859414 4.655187 3.457259 2.157617 1.093215 13 H 4.001658 2.652756 2.130396 1.096459 2.202090 14 H 4.149044 2.944921 2.088013 1.106866 2.173861 15 H 2.126821 1.085935 2.171800 2.721400 4.168100 16 H 1.085485 2.143489 3.425245 4.669352 5.922839 17 H 2.092236 3.096244 3.511214 4.967375 5.654890 18 N 2.552475 3.731525 4.212720 5.666946 6.526461 19 O 3.608929 4.648443 4.832420 6.244680 6.895282 20 O 2.731336 4.008087 4.815179 6.225196 7.274909 21 H 3.500481 3.924617 3.411395 4.647800 4.855340 22 O 5.071269 4.840544 3.658482 4.181957 3.631241 23 H 6.201162 5.400915 3.975322 3.505290 2.196730 24 H 5.545816 4.699390 3.341145 2.825145 2.175297 11 12 13 14 15 11 H 0.000000 12 H 1.756859 0.000000 13 H 2.507976 2.528673 0.000000 14 H 3.074258 2.461683 1.748481 0.000000 15 H 4.385700 4.803898 2.434898 3.027543 0.000000 16 H 6.034476 6.790048 4.723981 4.969656 2.481699 17 H 5.528222 6.715802 5.354489 5.548783 4.009557 18 N 6.722773 7.527421 6.208886 5.870374 4.604609 19 O 7.110592 7.908194 6.929832 6.419464 5.604325 20 O 7.493490 8.227966 6.620634 6.357786 4.665163 21 H 4.965291 5.901957 5.479694 5.039873 5.009414 22 O 3.796984 4.510126 5.172192 4.566858 5.789278 23 H 2.513480 2.552013 4.366535 3.838681 6.009675 24 H 3.081937 2.489253 3.835722 2.667306 5.246103 16 17 18 19 20 16 H 0.000000 17 H 2.569818 0.000000 18 N 2.770352 2.087076 0.000000 19 O 3.961992 2.746734 1.211283 0.000000 20 O 2.467319 2.773182 1.212362 2.189970 0.000000 21 H 4.390181 2.567038 2.795066 2.502200 3.984239 22 O 6.128250 4.607074 5.102199 4.820569 6.235919 23 H 7.274242 6.358415 7.067802 7.060417 8.047262 24 H 6.572467 6.145423 6.415689 6.483576 7.274302 21 22 23 24 21 H 0.000000 22 O 2.422208 0.000000 23 H 4.722853 2.579244 0.000000 24 H 4.527045 2.911296 1.760144 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 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 3.170772 0.778689 0.389772 2 6 0 1.815751 1.319587 -0.010453 3 6 0 0.682655 0.304508 -0.136368 4 6 0 -0.583643 0.777274 -0.350067 5 6 0 -1.713946 -0.143473 -0.547071 6 6 0 -1.452845 -1.578811 -0.317466 7 6 0 -0.181601 -2.021239 -0.108899 8 6 0 0.905382 -1.101498 0.009481 9 6 0 2.272918 -1.598047 0.335515 10 6 0 3.397951 -0.651745 -0.119720 11 1 0 3.456250 -0.658019 -1.214715 12 1 0 4.353752 -1.034329 0.247966 13 1 0 2.403193 -2.615200 -0.052623 14 1 0 2.304999 -1.704576 1.436775 15 1 0 0.014439 -3.082131 0.014912 16 1 0 -2.297760 -2.259336 -0.353291 17 1 0 -2.022499 -0.033459 -1.607750 18 7 0 -3.043581 0.356886 0.170144 19 8 0 -3.118679 1.552593 0.348618 20 8 0 -3.855628 -0.508482 0.418213 21 1 0 -0.753185 1.849757 -0.411076 22 8 0 1.575839 2.487593 -0.221608 23 1 0 3.934047 1.473379 0.028843 24 1 0 3.219214 0.800602 1.489832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3803942 0.4569264 0.3551656 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 864.4218390488 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.14D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572033/Gau-28454.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000046 0.000013 0.000022 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) = -667.105412877 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0093 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 -0.000011739 -0.000008357 -0.000008821 2 6 -0.000008029 0.000012417 -0.000034709 3 6 -0.000011793 0.000020613 -0.000055554 4 6 -0.000014014 -0.000000659 0.000088091 5 6 -0.000007245 0.000072991 0.000152000 6 6 0.000011366 -0.000010921 -0.000041697 7 6 -0.000030833 -0.000006780 -0.000012777 8 6 0.000073943 -0.000048977 -0.000056397 9 6 -0.000047662 0.000005575 0.000009355 10 6 0.000009156 0.000007361 0.000014107 11 1 0.000002398 0.000000672 0.000000039 12 1 -0.000001477 0.000001859 -0.000000048 13 1 0.000009219 -0.000001803 -0.000000567 14 1 0.000015595 0.000000738 -0.000001096 15 1 0.000004609 -0.000011055 0.000013430 16 1 -0.000006770 0.000016740 0.000007323 17 1 -0.000004740 0.000007899 -0.000012762 18 7 -0.000093437 0.000051249 -0.000129597 19 8 0.000122529 -0.000055945 0.000007724 20 8 -0.000013829 -0.000031615 0.000053907 21 1 -0.000003654 -0.000007092 -0.000003810 22 8 -0.000010403 -0.000036558 0.000006508 23 1 0.000004349 0.000009277 -0.000000769 24 1 0.000012463 0.000012370 0.000006121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152000 RMS 0.000039526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124558 RMS 0.000021267 Search for a local minimum. Step number 16 out of a maximum of 144 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 10 11 12 13 14 15 16 DE= -7.35D-07 DEPred=-7.73D-07 R= 9.51D-01 Trust test= 9.51D-01 RLast= 6.76D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 -1 0 -1 -1 0 1 0 1 0 Eigenvalues --- 0.00109 0.00395 0.00635 0.00722 0.01302 Eigenvalues --- 0.01341 0.01642 0.01786 0.02115 0.02470 Eigenvalues --- 0.02518 0.02832 0.03234 0.03500 0.04130 Eigenvalues --- 0.04353 0.05002 0.05593 0.05594 0.06002 Eigenvalues --- 0.06655 0.08027 0.08153 0.08212 0.09432 Eigenvalues --- 0.09468 0.10671 0.12385 0.15491 0.15752 Eigenvalues --- 0.15954 0.17667 0.18828 0.20065 0.21325 Eigenvalues --- 0.22258 0.22580 0.23980 0.24228 0.24727 Eigenvalues --- 0.26233 0.27446 0.27856 0.28456 0.29836 Eigenvalues --- 0.30967 0.31203 0.31880 0.31894 0.31925 Eigenvalues --- 0.31973 0.31995 0.32038 0.32179 0.33156 Eigenvalues --- 0.33274 0.33804 0.34199 0.36212 0.43997 Eigenvalues --- 0.49729 0.52474 0.55047 0.68506 0.90420 Eigenvalues --- 0.98235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 RFO step: Lambda=-6.15009392D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59203 -0.40011 -0.14669 -0.06471 0.02379 RFO-DIIS coefs: -0.00431 Iteration 1 RMS(Cart)= 0.00103829 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85895 -0.00000 0.00002 -0.00004 -0.00002 2.85893 R2 2.90141 -0.00000 0.00003 -0.00003 -0.00000 2.90141 R3 2.06617 -0.00001 0.00001 -0.00002 -0.00002 2.06615 R4 2.08124 0.00001 -0.00003 0.00004 0.00001 2.08125 R5 2.88463 0.00003 -0.00023 0.00015 -0.00008 2.88456 R6 2.28835 0.00001 -0.00001 0.00002 0.00001 2.28836 R7 2.58602 0.00011 -0.00004 0.00043 0.00039 2.58640 R8 2.70418 0.00005 -0.00007 0.00013 0.00006 2.70424 R9 2.78000 0.00002 0.00005 0.00004 0.00009 2.78009 R10 2.05510 0.00000 -0.00000 0.00001 0.00000 2.05511 R11 2.79084 0.00003 0.00015 -0.00004 0.00011 2.79095 R12 2.09781 -0.00001 0.00000 -0.00003 -0.00003 2.09778 R13 3.00739 -0.00008 -0.00038 -0.00012 -0.00050 3.00689 R14 2.57399 0.00001 -0.00007 0.00004 -0.00003 2.57396 R15 2.05127 -0.00000 -0.00002 0.00002 0.00000 2.05127 R16 2.70004 -0.00002 0.00016 -0.00010 0.00006 2.70010 R17 2.05212 -0.00000 -0.00001 0.00000 -0.00001 2.05211 R18 2.81754 -0.00002 -0.00004 -0.00002 -0.00006 2.81748 R19 2.90823 -0.00002 -0.00021 0.00003 -0.00018 2.90805 R20 2.07201 0.00001 0.00003 0.00001 0.00004 2.07205 R21 2.09167 0.00000 0.00010 -0.00003 0.00007 2.09175 R22 2.07221 -0.00000 0.00001 -0.00001 -0.00000 2.07220 R23 2.06588 0.00000 -0.00000 0.00000 -0.00000 2.06587 R24 2.28899 -0.00012 0.00025 -0.00027 -0.00003 2.28897 R25 2.29103 0.00000 0.00017 -0.00006 0.00010 2.29113 A1 1.95825 -0.00000 -0.00003 -0.00006 -0.00009 1.95816 A2 1.88679 0.00000 -0.00008 0.00010 0.00002 1.88681 A3 1.87184 -0.00000 0.00012 -0.00013 -0.00001 1.87183 A4 1.95963 -0.00000 -0.00012 0.00009 -0.00002 1.95961 A5 1.92142 0.00000 0.00011 -0.00006 0.00005 1.92147 A6 1.86124 0.00000 0.00001 0.00005 0.00006 1.86130 A7 2.03634 0.00000 0.00001 -0.00007 -0.00007 2.03627 A8 2.17539 0.00000 0.00000 0.00003 0.00003 2.17542 A9 2.07140 -0.00000 -0.00001 0.00005 0.00003 2.07143 A10 2.06012 0.00001 0.00010 -0.00001 0.00009 2.06021 A11 2.12872 -0.00001 -0.00005 -0.00003 -0.00008 2.12864 A12 2.09368 0.00000 -0.00006 0.00005 -0.00001 2.09367 A13 2.11257 -0.00001 0.00003 -0.00004 -0.00001 2.11257 A14 2.08716 -0.00000 -0.00001 -0.00001 -0.00002 2.08714 A15 2.08282 0.00001 -0.00004 0.00006 0.00002 2.08284 A16 2.03939 -0.00003 -0.00003 -0.00007 -0.00011 2.03929 A17 1.85405 -0.00000 0.00007 -0.00015 -0.00008 1.85397 A18 1.96579 0.00004 0.00004 0.00026 0.00030 1.96609 A19 1.86921 0.00000 -0.00005 -0.00004 -0.00009 1.86912 A20 1.96407 0.00000 -0.00029 0.00019 -0.00010 1.96397 A21 1.73881 -0.00001 0.00034 -0.00027 0.00007 1.73887 A22 2.09959 0.00003 0.00000 0.00011 0.00011 2.09970 A23 2.05620 -0.00003 -0.00006 -0.00009 -0.00016 2.05604 A24 2.12689 -0.00001 0.00006 -0.00001 0.00004 2.12694 A25 2.11020 0.00002 -0.00006 0.00009 0.00003 2.11022 A26 2.09817 -0.00002 0.00024 -0.00022 0.00002 2.09819 A27 2.07383 0.00000 -0.00018 0.00012 -0.00005 2.07378 A28 2.10090 -0.00002 0.00008 -0.00012 -0.00004 2.10086 A29 2.08549 -0.00000 0.00014 -0.00002 0.00012 2.08561 A30 2.09615 0.00002 -0.00022 0.00012 -0.00010 2.09605 A31 1.98345 0.00001 0.00040 -0.00004 0.00037 1.98382 A32 1.91826 -0.00000 -0.00009 -0.00001 -0.00009 1.91817 A33 1.85063 -0.00001 -0.00031 0.00007 -0.00024 1.85040 A34 1.95935 0.00000 -0.00008 0.00003 -0.00005 1.95930 A35 1.90954 0.00000 0.00029 -0.00006 0.00023 1.90976 A36 1.83327 -0.00000 -0.00027 0.00000 -0.00027 1.83301 A37 1.94609 0.00001 0.00024 -0.00006 0.00018 1.94627 A38 1.92257 -0.00000 -0.00012 0.00004 -0.00008 1.92249 A39 1.92176 -0.00000 -0.00008 0.00002 -0.00006 1.92170 A40 1.90787 -0.00000 -0.00003 0.00000 -0.00003 1.90784 A41 1.90124 -0.00000 0.00002 -0.00002 0.00000 1.90124 A42 1.86227 0.00000 -0.00004 0.00001 -0.00003 1.86225 A43 2.01370 0.00002 0.00029 -0.00008 0.00021 2.01391 A44 2.01242 0.00002 -0.00020 0.00007 -0.00013 2.01229 A45 2.25613 -0.00004 -0.00005 -0.00005 -0.00009 2.25604 D1 0.54685 0.00001 0.00124 0.00038 0.00162 0.54847 D2 -2.60659 0.00001 0.00046 0.00112 0.00158 -2.60501 D3 2.71713 0.00001 0.00101 0.00054 0.00155 2.71867 D4 -0.43631 0.00001 0.00023 0.00127 0.00150 -0.43481 D5 -1.56513 0.00001 0.00104 0.00058 0.00162 -1.56351 D6 1.56462 0.00001 0.00026 0.00131 0.00158 1.56619 D7 -0.95844 -0.00000 0.00033 -0.00035 -0.00002 -0.95847 D8 1.16302 0.00000 0.00037 -0.00036 0.00001 1.16303 D9 -3.07096 -0.00000 0.00020 -0.00030 -0.00011 -3.07107 D10 -3.08773 -0.00000 0.00055 -0.00051 0.00004 -3.08769 D11 -0.96626 0.00000 0.00059 -0.00052 0.00007 -0.96620 D12 1.08294 -0.00000 0.00042 -0.00046 -0.00005 1.08289 D13 1.12473 -0.00000 0.00053 -0.00059 -0.00006 1.12467 D14 -3.03699 -0.00000 0.00057 -0.00060 -0.00003 -3.03702 D15 -0.98779 -0.00000 0.00040 -0.00055 -0.00015 -0.98793 D16 3.01710 -0.00002 -0.00179 -0.00012 -0.00191 3.01518 D17 -0.08528 -0.00002 -0.00178 -0.00030 -0.00208 -0.08736 D18 -0.11338 -0.00002 -0.00106 -0.00081 -0.00187 -0.11525 D19 3.06743 -0.00002 -0.00105 -0.00099 -0.00204 3.06539 D20 3.08889 0.00000 -0.00059 0.00048 -0.00012 3.08877 D21 -0.01403 0.00000 -0.00025 0.00025 -0.00000 -0.01403 D22 -0.09111 0.00001 -0.00060 0.00065 0.00005 -0.09106 D23 3.08917 0.00000 -0.00026 0.00042 0.00016 3.08932 D24 3.13643 0.00001 0.00049 -0.00020 0.00029 3.13671 D25 0.03345 0.00001 0.00058 0.00014 0.00072 0.03417 D26 0.03479 0.00000 0.00049 -0.00038 0.00011 0.03490 D27 -3.06819 0.00001 0.00059 -0.00004 0.00055 -3.06764 D28 0.14397 -0.00002 0.00037 -0.00038 -0.00001 0.14396 D29 -1.93954 -0.00000 0.00040 -0.00017 0.00023 -1.93932 D30 2.45761 -0.00000 -0.00005 0.00012 0.00006 2.45767 D31 -3.03621 -0.00001 0.00003 -0.00015 -0.00012 -3.03633 D32 1.16346 0.00000 0.00006 0.00006 0.00012 1.16358 D33 -0.72257 -0.00000 -0.00040 0.00034 -0.00005 -0.72262 D34 -0.14605 0.00001 -0.00003 -0.00020 -0.00023 -0.14628 D35 3.02895 0.00001 0.00011 -0.00029 -0.00018 3.02877 D36 1.92932 -0.00001 0.00001 -0.00047 -0.00046 1.92886 D37 -1.17886 -0.00001 0.00014 -0.00056 -0.00042 -1.17928 D38 -2.46047 -0.00002 0.00025 -0.00073 -0.00048 -2.46095 D39 0.71453 -0.00002 0.00038 -0.00081 -0.00043 0.71410 D40 0.43905 0.00003 -0.00043 0.00007 -0.00037 0.43869 D41 -2.74449 -0.00004 0.00040 -0.00118 -0.00078 -2.74527 D42 2.78906 0.00003 -0.00073 0.00041 -0.00032 2.78875 D43 -0.39448 -0.00004 0.00011 -0.00083 -0.00073 -0.39520 D44 -1.51920 0.00003 -0.00071 0.00029 -0.00042 -1.51961 D45 1.58044 -0.00004 0.00013 -0.00095 -0.00083 1.57962 D46 0.09676 0.00000 -0.00007 0.00048 0.00040 0.09717 D47 -3.09308 0.00000 0.00009 0.00015 0.00024 -3.09284 D48 -3.07962 0.00000 -0.00021 0.00056 0.00035 -3.07927 D49 0.01373 0.00000 -0.00005 0.00024 0.00018 0.01391 D50 -0.03839 -0.00001 -0.00015 -0.00019 -0.00035 -0.03873 D51 3.06436 -0.00002 -0.00024 -0.00054 -0.00078 3.06358 D52 -3.13239 -0.00000 -0.00032 0.00014 -0.00018 -3.13258 D53 -0.02965 -0.00001 -0.00041 -0.00020 -0.00061 -0.03026 D54 -0.45015 0.00000 0.00097 -0.00006 0.00091 -0.44924 D55 -2.66245 -0.00001 0.00084 -0.00007 0.00076 -2.66169 D56 1.64799 0.00001 0.00135 -0.00011 0.00124 1.64923 D57 2.72995 0.00001 0.00106 0.00028 0.00134 2.73129 D58 0.51765 0.00000 0.00092 0.00027 0.00119 0.51884 D59 -1.45510 0.00001 0.00144 0.00023 0.00167 -1.45342 D60 0.91396 -0.00000 -0.00143 0.00018 -0.00126 0.91271 D61 -1.21601 -0.00000 -0.00142 0.00016 -0.00126 -1.21727 D62 3.03841 -0.00000 -0.00137 0.00015 -0.00121 3.03720 D63 3.10456 0.00000 -0.00129 0.00016 -0.00113 3.10344 D64 0.97459 -0.00000 -0.00127 0.00014 -0.00113 0.97346 D65 -1.05418 0.00000 -0.00122 0.00014 -0.00108 -1.05526 D66 -1.15057 -0.00000 -0.00149 0.00015 -0.00134 -1.15191 D67 3.00265 -0.00000 -0.00147 0.00013 -0.00135 3.00130 D68 0.97388 -0.00000 -0.00142 0.00012 -0.00130 0.97258 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006592 0.001800 NO RMS Displacement 0.001038 0.001200 YES Predicted change in Energy=-3.056834D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025803 0.144066 0.028977 2 6 0 -0.133994 0.054301 1.535310 3 6 0 1.177546 0.012766 2.315155 4 6 0 1.116751 0.084095 3.680607 5 6 0 2.334147 -0.016459 4.500456 6 6 0 3.624555 -0.007392 3.782110 7 6 0 3.654758 -0.081292 2.422373 8 6 0 2.447560 -0.049809 1.658670 9 6 0 2.505595 -0.031412 0.168965 10 6 0 1.228315 -0.562205 -0.505533 11 1 0 1.152827 -1.643427 -0.339072 12 1 0 1.310504 -0.415668 -1.585758 13 1 0 3.405496 -0.554324 -0.176020 14 1 0 2.660793 1.026416 -0.117653 15 1 0 4.604963 -0.120191 1.898120 16 1 0 4.533521 0.027422 4.374436 17 1 0 2.266839 -0.985314 5.038142 18 7 0 2.320619 0.978535 5.742086 19 8 0 1.222032 1.307546 6.131999 20 8 0 3.410730 1.261998 6.190708 21 1 0 0.150758 0.180708 4.170721 22 8 0 -1.176905 0.025930 2.150068 23 1 0 -0.945191 -0.260929 -0.402463 24 1 0 0.001406 1.213379 -0.233321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512878 0.000000 3 C 2.586870 1.526441 0.000000 4 C 3.826674 2.483456 1.368665 0.000000 5 C 5.058582 3.858604 2.472675 1.471161 0.000000 6 C 5.237754 4.379340 2.853107 2.511524 1.476907 7 C 4.396096 3.893574 2.481315 2.837602 2.463056 8 C 2.968335 2.586596 1.431022 2.424296 2.844243 9 C 2.541331 2.973495 2.524241 3.778076 4.334908 10 C 1.535360 2.530020 2.879140 4.237206 5.155640 11 H 2.172501 2.837516 3.128659 4.375324 5.240569 12 H 2.169421 3.471096 3.926621 5.293572 6.184595 13 H 3.507647 3.978325 3.389883 4.529846 4.827682 14 H 2.831579 3.389414 3.024246 4.206996 4.745652 15 H 5.000752 4.756028 3.455255 3.922578 3.455360 16 H 6.299529 5.463247 3.937439 3.486965 2.203418 17 H 5.623472 4.372029 3.097964 2.075871 1.110097 18 N 6.232308 4.957450 3.739410 2.549317 1.591177 19 O 6.337007 4.953685 4.030724 2.741758 2.377336 20 O 7.143280 5.974641 4.644093 3.598666 2.377064 21 H 4.145668 2.653763 2.127352 1.087515 2.216932 22 O 2.416199 1.210948 2.360268 2.758041 4.225353 23 H 1.093360 2.124234 3.459244 4.587168 5.903595 24 H 1.101350 2.118926 3.052786 4.223518 5.418747 6 7 8 9 10 6 C 0.000000 7 C 1.362079 0.000000 8 C 2.428192 1.428832 0.000000 9 C 3.782521 2.530002 1.490948 0.000000 10 C 4.943042 3.832954 2.536312 1.538873 0.000000 11 H 5.076436 4.040483 2.864773 2.164873 1.096563 12 H 5.859654 4.655368 3.457321 2.157533 1.093213 13 H 4.001740 2.652836 2.130321 1.096483 2.201989 14 H 4.147982 2.943929 2.087834 1.106904 2.173973 15 H 2.126815 1.085930 2.171792 2.721251 4.168294 16 H 1.085486 2.143501 3.425286 4.669254 5.923356 17 H 2.092209 3.096098 3.511219 4.967475 5.655960 18 N 2.552216 3.731442 4.212825 5.666912 6.526849 19 O 3.608761 4.648479 4.832702 6.244847 6.895857 20 O 2.731009 4.008033 4.815381 6.225236 7.275320 21 H 3.500524 3.924714 3.411574 4.648043 4.855965 22 O 5.071360 4.840518 3.658408 4.181968 3.630868 23 H 6.201413 5.401065 3.975374 3.505300 2.196707 24 H 5.544473 4.698496 3.340500 2.825296 2.175340 11 12 13 14 15 11 H 0.000000 12 H 1.756839 0.000000 13 H 2.507439 2.528949 0.000000 14 H 3.074256 2.461345 1.748350 0.000000 15 H 4.386630 4.803975 2.435005 3.026194 0.000000 16 H 6.036389 6.790294 4.724143 4.968296 2.481741 17 H 5.530693 6.716780 5.354417 5.548376 4.009364 18 N 6.724501 7.527380 6.208913 5.869801 4.604509 19 O 7.112510 7.908292 6.930021 6.419285 5.604319 20 O 7.495175 8.227936 6.620746 6.357147 4.665077 21 H 4.966875 5.902350 5.479759 5.040402 5.009511 22 O 3.796080 4.509834 5.171632 4.568528 5.789199 23 H 2.513364 2.551919 4.366444 3.839465 6.009717 24 H 3.081931 2.489301 3.836129 2.668459 5.245397 16 17 18 19 20 16 H 0.000000 17 H 2.569822 0.000000 18 N 2.769840 2.086895 0.000000 19 O 3.961528 2.746881 1.211270 0.000000 20 O 2.466511 2.772599 1.212416 2.189959 0.000000 21 H 4.390171 2.567065 2.795356 2.502799 3.984589 22 O 6.128358 4.606838 5.103207 4.822159 6.237068 23 H 7.274490 6.359407 7.068046 7.060890 8.047562 24 H 6.570996 6.144490 6.414000 6.481982 7.272826 21 22 23 24 21 H 0.000000 22 O 2.422743 0.000000 23 H 4.723364 2.579030 0.000000 24 H 4.525959 2.911871 1.760181 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 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 3.170478 0.778487 0.391244 2 6 0 1.816075 1.319459 -0.010926 3 6 0 0.682763 0.304657 -0.136634 4 6 0 -0.583745 0.777663 -0.349859 5 6 0 -1.714222 -0.142968 -0.546776 6 6 0 -1.453010 -1.578412 -0.317595 7 6 0 -0.181728 -2.021039 -0.109790 8 6 0 0.905409 -1.101446 0.008719 9 6 0 2.272755 -1.598335 0.334897 10 6 0 3.398319 -0.651831 -0.118278 11 1 0 3.458251 -0.657742 -1.213186 12 1 0 4.353602 -1.034480 0.250678 13 1 0 2.403150 -2.615071 -0.054360 14 1 0 2.303854 -1.706499 1.436065 15 1 0 0.014294 -3.081994 0.013470 16 1 0 -2.298052 -2.258793 -0.353182 17 1 0 -2.022859 -0.032765 -1.607396 18 7 0 -3.043637 0.356881 0.170615 19 8 0 -3.118954 1.552437 0.349915 20 8 0 -3.855820 -0.508716 0.417704 21 1 0 -0.753172 1.850179 -0.410632 22 8 0 1.576809 2.487307 -0.223710 23 1 0 3.934312 1.473205 0.031576 24 1 0 3.217230 0.800164 1.491387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3804404 0.4568580 0.3551407 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 864.4065861876 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.14D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572033/Gau-28454.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000051 0.000016 0.000028 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) = -667.105413296 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0093 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 -0.000017330 -0.000001577 0.000002361 2 6 -0.000024810 0.000017568 -0.000028190 3 6 0.000019531 0.000011784 0.000107847 4 6 -0.000010981 -0.000013765 -0.000079493 5 6 -0.000003700 0.000080251 0.000060051 6 6 0.000010927 -0.000032162 -0.000020994 7 6 -0.000052779 -0.000012505 -0.000024264 8 6 0.000055681 -0.000020837 -0.000000751 9 6 0.000000024 0.000032400 0.000002831 10 6 -0.000006468 -0.000010858 0.000000136 11 1 0.000000666 0.000000049 0.000002441 12 1 0.000000083 -0.000001884 -0.000002205 13 1 0.000002740 -0.000005641 -0.000000196 14 1 -0.000002956 -0.000011976 -0.000000746 15 1 0.000011191 -0.000002625 0.000015877 16 1 -0.000003948 0.000012162 -0.000000542 17 1 -0.000007716 -0.000006165 -0.000012509 18 7 -0.000026404 0.000040031 -0.000059454 19 8 0.000085214 -0.000041334 -0.000011204 20 8 -0.000047155 -0.000015402 0.000040140 21 1 -0.000002142 -0.000006626 -0.000005247 22 8 -0.000002131 -0.000028909 0.000013509 23 1 0.000004641 0.000007916 -0.000001711 24 1 0.000017825 0.000010107 0.000002314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107847 RMS 0.000029432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092852 RMS 0.000016034 Search for a local minimum. Step number 17 out of a maximum of 144 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 10 11 12 13 14 15 16 17 DE= -4.19D-07 DEPred=-3.06D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 7.75D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 -1 0 -1 -1 0 1 0 1 0 Eigenvalues --- 0.00115 0.00242 0.00660 0.00711 0.01261 Eigenvalues --- 0.01324 0.01641 0.01769 0.02059 0.02391 Eigenvalues --- 0.02534 0.02832 0.03262 0.03436 0.04173 Eigenvalues --- 0.04344 0.05006 0.05587 0.05593 0.05998 Eigenvalues --- 0.06551 0.07422 0.08125 0.08182 0.09453 Eigenvalues --- 0.09605 0.10721 0.12379 0.15575 0.15775 Eigenvalues --- 0.15903 0.17945 0.18793 0.20049 0.21197 Eigenvalues --- 0.22326 0.22562 0.24090 0.24151 0.24756 Eigenvalues --- 0.26352 0.27439 0.27991 0.28533 0.29872 Eigenvalues --- 0.30992 0.31249 0.31883 0.31892 0.31929 Eigenvalues --- 0.31969 0.32000 0.32047 0.32208 0.33191 Eigenvalues --- 0.33288 0.34200 0.36298 0.42775 0.45053 Eigenvalues --- 0.51443 0.53259 0.55327 0.67408 0.89658 Eigenvalues --- 0.98237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 RFO step: Lambda=-4.87316302D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.26544 -1.01754 -0.31049 0.01927 0.04492 RFO-DIIS coefs: -0.01241 0.01081 Iteration 1 RMS(Cart)= 0.00132889 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85893 -0.00001 -0.00003 -0.00002 -0.00005 2.85888 R2 2.90141 0.00001 -0.00003 0.00003 0.00000 2.90142 R3 2.06615 -0.00001 -0.00003 0.00000 -0.00003 2.06612 R4 2.08125 0.00001 0.00002 0.00001 0.00003 2.08128 R5 2.88456 0.00002 -0.00005 -0.00001 -0.00006 2.88449 R6 2.28836 0.00001 0.00004 -0.00002 0.00002 2.28838 R7 2.58640 -0.00009 0.00066 -0.00076 -0.00010 2.58630 R8 2.70424 0.00002 0.00014 -0.00007 0.00007 2.70431 R9 2.78009 0.00000 0.00016 -0.00010 0.00006 2.78016 R10 2.05511 -0.00000 0.00000 -0.00000 -0.00000 2.05510 R11 2.79095 0.00001 0.00018 -0.00006 0.00011 2.79106 R12 2.09778 -0.00000 -0.00004 0.00004 -0.00001 2.09777 R13 3.00689 -0.00004 -0.00088 0.00027 -0.00061 3.00628 R14 2.57396 -0.00000 -0.00002 -0.00003 -0.00005 2.57391 R15 2.05127 -0.00000 0.00001 -0.00001 -0.00000 2.05127 R16 2.70010 -0.00004 0.00006 -0.00003 0.00003 2.70013 R17 2.05211 0.00000 -0.00002 0.00002 0.00000 2.05211 R18 2.81748 -0.00000 -0.00007 0.00005 -0.00002 2.81747 R19 2.90805 0.00001 -0.00021 0.00008 -0.00013 2.90791 R20 2.07205 0.00000 0.00004 0.00001 0.00005 2.07210 R21 2.09175 -0.00001 0.00009 -0.00005 0.00004 2.09179 R22 2.07220 0.00000 -0.00001 0.00001 0.00000 2.07221 R23 2.06587 0.00000 -0.00001 0.00002 0.00000 2.06588 R24 2.28897 -0.00009 -0.00001 -0.00002 -0.00003 2.28894 R25 2.29113 -0.00003 0.00013 -0.00005 0.00009 2.29122 A1 1.95816 -0.00000 -0.00012 -0.00012 -0.00024 1.95792 A2 1.88681 0.00000 -0.00002 0.00007 0.00005 1.88686 A3 1.87183 0.00000 0.00001 0.00006 0.00007 1.87189 A4 1.95961 -0.00000 0.00000 0.00002 0.00002 1.95962 A5 1.92147 -0.00000 0.00008 -0.00009 -0.00001 1.92146 A6 1.86130 0.00000 0.00006 0.00007 0.00013 1.86143 A7 2.03627 -0.00000 -0.00010 -0.00004 -0.00014 2.03613 A8 2.17542 0.00002 -0.00000 0.00014 0.00013 2.17555 A9 2.07143 -0.00001 0.00009 -0.00009 0.00000 2.07144 A10 2.06021 -0.00002 0.00012 -0.00012 -0.00000 2.06021 A11 2.12864 0.00000 -0.00011 0.00004 -0.00007 2.12857 A12 2.09367 0.00002 0.00000 0.00008 0.00008 2.09376 A13 2.11257 0.00001 -0.00004 0.00005 0.00002 2.11258 A14 2.08714 -0.00001 -0.00004 -0.00002 -0.00006 2.08708 A15 2.08284 0.00000 0.00008 -0.00004 0.00003 2.08287 A16 2.03929 -0.00001 -0.00014 0.00006 -0.00007 2.03922 A17 1.85397 -0.00001 -0.00017 -0.00012 -0.00029 1.85368 A18 1.96609 -0.00000 0.00061 -0.00028 0.00033 1.96642 A19 1.86912 -0.00000 -0.00024 0.00002 -0.00022 1.86890 A20 1.96397 0.00003 -0.00021 0.00031 0.00010 1.96407 A21 1.73887 -0.00000 0.00013 -0.00001 0.00012 1.73899 A22 2.09970 0.00000 0.00018 -0.00012 0.00006 2.09976 A23 2.05604 -0.00000 -0.00027 0.00014 -0.00012 2.05592 A24 2.12694 0.00000 0.00008 -0.00002 0.00007 2.12700 A25 2.11022 -0.00000 0.00005 -0.00006 -0.00001 2.11021 A26 2.09819 -0.00002 -0.00003 -0.00001 -0.00004 2.09816 A27 2.07378 0.00002 -0.00003 0.00007 0.00004 2.07381 A28 2.10086 -0.00001 -0.00006 0.00000 -0.00006 2.10080 A29 2.08561 -0.00001 0.00013 -0.00002 0.00011 2.08572 A30 2.09605 0.00002 -0.00009 0.00003 -0.00006 2.09599 A31 1.98382 0.00000 0.00046 -0.00008 0.00037 1.98419 A32 1.91817 -0.00000 -0.00010 0.00002 -0.00008 1.91809 A33 1.85040 0.00000 -0.00030 0.00007 -0.00022 1.85017 A34 1.95930 -0.00000 -0.00003 -0.00004 -0.00007 1.95924 A35 1.90976 -0.00001 0.00022 -0.00005 0.00018 1.90994 A36 1.83301 0.00000 -0.00033 0.00010 -0.00023 1.83277 A37 1.94627 0.00000 0.00025 -0.00013 0.00012 1.94639 A38 1.92249 -0.00000 -0.00008 0.00001 -0.00007 1.92242 A39 1.92170 -0.00000 -0.00009 0.00004 -0.00005 1.92165 A40 1.90784 0.00000 -0.00004 0.00004 0.00000 1.90784 A41 1.90124 -0.00000 -0.00002 0.00003 0.00001 1.90125 A42 1.86225 0.00000 -0.00003 0.00002 -0.00001 1.86224 A43 2.01391 -0.00002 0.00038 -0.00026 0.00012 2.01403 A44 2.01229 0.00005 -0.00027 0.00027 -0.00000 2.01229 A45 2.25604 -0.00003 -0.00014 0.00000 -0.00014 2.25590 D1 0.54847 0.00001 0.00217 0.00022 0.00239 0.55087 D2 -2.60501 0.00001 0.00125 0.00061 0.00186 -2.60316 D3 2.71867 0.00000 0.00208 0.00021 0.00229 2.72096 D4 -0.43481 0.00001 0.00115 0.00060 0.00175 -0.43306 D5 -1.56351 0.00001 0.00214 0.00036 0.00250 -1.56101 D6 1.56619 0.00001 0.00122 0.00075 0.00197 1.56816 D7 -0.95847 -0.00000 -0.00006 -0.00043 -0.00049 -0.95895 D8 1.16303 -0.00000 0.00000 -0.00046 -0.00046 1.16258 D9 -3.07107 -0.00000 -0.00013 -0.00041 -0.00054 -3.07161 D10 -3.08769 -0.00000 0.00006 -0.00045 -0.00039 -3.08809 D11 -0.96620 -0.00000 0.00012 -0.00048 -0.00036 -0.96656 D12 1.08289 -0.00000 -0.00002 -0.00043 -0.00045 1.08244 D13 1.12467 -0.00001 -0.00007 -0.00049 -0.00056 1.12410 D14 -3.03702 -0.00000 -0.00001 -0.00052 -0.00053 -3.03755 D15 -0.98793 -0.00000 -0.00015 -0.00047 -0.00062 -0.98855 D16 3.01518 -0.00001 -0.00249 0.00002 -0.00247 3.01271 D17 -0.08736 -0.00001 -0.00288 0.00017 -0.00272 -0.09008 D18 -0.11525 -0.00001 -0.00162 -0.00035 -0.00197 -0.11722 D19 3.06539 -0.00001 -0.00202 -0.00020 -0.00222 3.06317 D20 3.08877 0.00001 -0.00003 -0.00002 -0.00005 3.08872 D21 -0.01403 0.00001 0.00002 0.00025 0.00027 -0.01376 D22 -0.09106 0.00001 0.00035 -0.00016 0.00019 -0.09087 D23 3.08932 0.00001 0.00041 0.00010 0.00051 3.08984 D24 3.13671 0.00000 0.00043 0.00006 0.00049 3.13721 D25 0.03417 0.00001 0.00118 -0.00034 0.00085 0.03501 D26 0.03490 0.00000 0.00003 0.00021 0.00024 0.03515 D27 -3.06764 0.00001 0.00078 -0.00018 0.00059 -3.06705 D28 0.14396 -0.00002 -0.00031 -0.00003 -0.00034 0.14362 D29 -1.93932 0.00000 0.00021 -0.00000 0.00021 -1.93910 D30 2.45767 0.00001 -0.00012 0.00021 0.00009 2.45775 D31 -3.03633 -0.00002 -0.00037 -0.00030 -0.00066 -3.03699 D32 1.16358 0.00000 0.00015 -0.00027 -0.00011 1.16347 D33 -0.72262 0.00001 -0.00018 -0.00006 -0.00024 -0.72286 D34 -0.14628 0.00001 -0.00017 0.00020 0.00003 -0.14625 D35 3.02877 0.00001 -0.00023 0.00008 -0.00015 3.02862 D36 1.92886 -0.00001 -0.00066 0.00010 -0.00055 1.92831 D37 -1.17928 -0.00001 -0.00071 -0.00003 -0.00074 -1.18001 D38 -2.46095 -0.00000 -0.00073 0.00024 -0.00049 -2.46144 D39 0.71410 -0.00001 -0.00078 0.00011 -0.00068 0.71343 D40 0.43869 0.00001 -0.00154 -0.00054 -0.00208 0.43661 D41 -2.74527 -0.00003 -0.00230 -0.00013 -0.00243 -2.74770 D42 2.78875 0.00002 -0.00134 -0.00042 -0.00176 2.78699 D43 -0.39520 -0.00003 -0.00211 -0.00001 -0.00212 -0.39732 D44 -1.51961 0.00002 -0.00163 -0.00029 -0.00192 -1.52153 D45 1.57962 -0.00002 -0.00239 0.00012 -0.00228 1.57734 D46 0.09717 0.00000 0.00056 -0.00016 0.00040 0.09757 D47 -3.09284 -0.00000 0.00021 -0.00012 0.00009 -3.09275 D48 -3.07927 0.00001 0.00061 -0.00003 0.00059 -3.07868 D49 0.01391 0.00000 0.00026 0.00001 0.00027 0.01419 D50 -0.03873 -0.00001 -0.00049 -0.00005 -0.00054 -0.03927 D51 3.06358 -0.00001 -0.00124 0.00035 -0.00089 3.06269 D52 -3.13258 -0.00000 -0.00015 -0.00009 -0.00024 -3.13281 D53 -0.03026 -0.00000 -0.00090 0.00031 -0.00059 -0.03085 D54 -0.44924 0.00000 0.00100 0.00011 0.00111 -0.44813 D55 -2.66169 0.00000 0.00076 0.00021 0.00097 -2.66071 D56 1.64923 -0.00000 0.00135 0.00005 0.00140 1.65063 D57 2.73129 0.00000 0.00175 -0.00029 0.00146 2.73275 D58 0.51884 0.00000 0.00151 -0.00018 0.00132 0.52017 D59 -1.45342 0.00000 0.00209 -0.00034 0.00175 -1.45167 D60 0.91271 0.00000 -0.00155 0.00027 -0.00128 0.91143 D61 -1.21727 0.00000 -0.00158 0.00032 -0.00127 -1.21853 D62 3.03720 0.00000 -0.00152 0.00026 -0.00126 3.03593 D63 3.10344 0.00000 -0.00133 0.00019 -0.00114 3.10229 D64 0.97346 -0.00000 -0.00137 0.00024 -0.00113 0.97233 D65 -1.05526 0.00000 -0.00130 0.00018 -0.00113 -1.05639 D66 -1.15191 -0.00000 -0.00162 0.00026 -0.00136 -1.15327 D67 3.00130 -0.00000 -0.00165 0.00031 -0.00134 2.99996 D68 0.97258 -0.00000 -0.00159 0.00025 -0.00134 0.97124 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008065 0.001800 NO RMS Displacement 0.001329 0.001200 NO Predicted change in Energy=-2.395263D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025771 0.144751 0.029355 2 6 0 -0.134068 0.052352 1.535495 3 6 0 1.177488 0.011885 2.315306 4 6 0 1.116693 0.083862 3.680670 5 6 0 2.334168 -0.015719 4.500580 6 6 0 3.624555 -0.006842 3.782069 7 6 0 3.654723 -0.081744 2.422411 8 6 0 2.447491 -0.050666 1.658716 9 6 0 2.505586 -0.032220 0.169024 10 6 0 1.228029 -0.561423 -0.506036 11 1 0 1.151950 -1.642816 -0.340945 12 1 0 1.310222 -0.413565 -1.586082 13 1 0 3.405033 -0.556014 -0.175896 14 1 0 2.662274 1.025501 -0.117266 15 1 0 4.604935 -0.120857 1.898186 16 1 0 4.533494 0.028833 4.374383 17 1 0 2.267137 -0.984494 5.038435 18 7 0 2.320601 0.979424 5.741679 19 8 0 1.222101 1.310035 6.130431 20 8 0 3.410618 1.261307 6.191646 21 1 0 0.150614 0.179963 4.170713 22 8 0 -1.176958 0.021663 2.150195 23 1 0 -0.945315 -0.258986 -0.402893 24 1 0 0.002223 1.214513 -0.231089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512853 0.000000 3 C 2.586708 1.526409 0.000000 4 C 3.826360 2.483379 1.368611 0.000000 5 C 5.058351 3.858569 2.472669 1.471195 0.000000 6 C 5.237435 4.379252 2.853048 2.511550 1.476968 7 C 4.395913 3.893525 2.481316 2.837646 2.463130 8 C 2.968169 2.586551 1.431059 2.424339 2.844337 9 C 2.541377 2.973579 2.524345 3.778115 4.334978 10 C 1.535363 2.529797 2.879445 4.237604 5.156310 11 H 2.172451 2.836981 3.129593 4.376762 5.242657 12 H 2.169385 3.470921 3.926761 5.293728 6.184998 13 H 3.507651 3.977965 3.389771 4.529794 4.827845 14 H 2.832455 3.390894 3.024799 4.207115 4.745133 15 H 5.000651 4.756017 3.455286 3.922625 3.455414 16 H 6.299174 5.463147 3.937367 3.486946 2.203393 17 H 5.623478 4.371662 3.097666 2.075676 1.110094 18 N 6.231596 4.957504 3.739368 2.549350 1.590855 19 O 6.335472 4.953222 4.030182 2.741522 2.377127 20 O 7.143479 5.975460 4.644775 3.599093 2.376814 21 H 4.145262 2.653621 2.127265 1.087514 2.216983 22 O 2.416267 1.210957 2.360249 2.758089 4.225365 23 H 1.093345 2.124241 3.459519 4.587473 5.904086 24 H 1.101365 2.118965 3.051506 4.221643 5.416653 6 7 8 9 10 6 C 0.000000 7 C 1.362054 0.000000 8 C 2.428174 1.428847 0.000000 9 C 3.782437 2.529964 1.490938 0.000000 10 C 4.943555 3.833370 2.536554 1.538802 0.000000 11 H 5.078330 4.041899 2.865660 2.164813 1.096564 12 H 5.859915 4.655620 3.457425 2.157479 1.093214 13 H 4.001907 2.653012 2.130273 1.096510 2.201901 14 H 4.146870 2.942941 2.087673 1.106926 2.174057 15 H 2.126772 1.085930 2.171828 2.721236 4.168677 16 H 1.085485 2.143516 3.425284 4.669173 5.923933 17 H 2.092091 3.095793 3.510992 4.967379 5.656844 18 N 2.552075 3.731421 4.212811 5.666756 6.527010 19 O 3.608429 4.648023 4.832114 6.243986 6.895294 20 O 2.731306 4.008804 4.816258 6.226096 7.276330 21 H 3.500601 3.924771 3.411593 4.648057 4.856177 22 O 5.071326 4.840447 3.658335 4.181994 3.630360 23 H 6.201709 5.401305 3.975520 3.505314 2.196709 24 H 5.542422 4.697031 3.339368 2.825112 2.175349 11 12 13 14 15 11 H 0.000000 12 H 1.756836 0.000000 13 H 2.506943 2.529259 0.000000 14 H 3.074251 2.460970 1.748233 0.000000 15 H 4.387843 4.804262 2.435352 3.024916 0.000000 16 H 6.038507 6.790606 4.724458 4.966862 2.481746 17 H 5.533061 6.717579 5.354217 5.547744 4.009031 18 N 6.726084 7.527108 6.208965 5.869080 4.604480 19 O 7.113576 7.907157 6.929436 6.417848 5.603831 20 O 7.497350 8.228603 6.621803 6.357515 4.665894 21 H 4.967923 5.902343 5.479590 5.040846 5.009576 22 O 3.794744 4.509463 5.170982 4.570424 5.789137 23 H 2.513432 2.551720 4.366380 3.840076 6.009935 24 H 3.081926 2.489479 3.836265 2.669185 5.244233 16 17 18 19 20 16 H 0.000000 17 H 2.569858 0.000000 18 N 2.769479 2.086717 0.000000 19 O 3.961124 2.747621 1.211253 0.000000 20 O 2.466229 2.771474 1.212462 2.189915 0.000000 21 H 4.390212 2.566822 2.795696 2.503127 3.985110 22 O 6.128321 4.606090 5.103820 4.822620 6.238260 23 H 7.274788 6.360366 7.067930 7.060017 8.048191 24 H 6.568761 6.142748 6.411248 6.478130 7.271236 21 22 23 24 21 H 0.000000 22 O 2.422807 0.000000 23 H 4.723516 2.578892 0.000000 24 H 4.524177 2.912710 1.760268 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 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 3.169854 0.778396 0.393024 2 6 0 1.816251 1.319278 -0.011857 3 6 0 0.682758 0.304663 -0.137058 4 6 0 -0.583709 0.777839 -0.349801 5 6 0 -1.714439 -0.142628 -0.546291 6 6 0 -1.453154 -1.578198 -0.317595 7 6 0 -0.181827 -2.021003 -0.110609 8 6 0 0.905400 -1.101508 0.008008 9 6 0 2.272606 -1.598599 0.334421 10 6 0 3.398651 -0.651742 -0.116578 11 1 0 3.460335 -0.657227 -1.211392 12 1 0 4.353427 -1.034334 0.253752 13 1 0 2.403282 -2.614887 -0.055984 14 1 0 2.302684 -1.708390 1.435478 15 1 0 0.014124 -3.082024 0.012194 16 1 0 -2.298353 -2.258406 -0.352724 17 1 0 -2.023080 -0.032322 -1.606895 18 7 0 -3.043517 0.356986 0.171175 19 8 0 -3.118048 1.552255 0.352590 20 8 0 -3.856744 -0.508335 0.416012 21 1 0 -0.752887 1.850380 -0.410811 22 8 0 1.577549 2.486887 -0.226631 23 1 0 3.934385 1.473230 0.035111 24 1 0 3.214293 0.799633 1.493287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3804934 0.4568284 0.3551441 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 864.4099313647 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.14D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572033/Gau-28454.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000030 0.000019 0.000041 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) = -667.105413579 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0093 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 -0.000024218 -0.000016258 0.000010621 2 6 -0.000050458 0.000088182 -0.000019001 3 6 0.000046673 -0.000027331 0.000055462 4 6 -0.000015603 -0.000017595 -0.000036140 5 6 0.000007711 0.000044489 -0.000013109 6 6 -0.000009643 -0.000013422 0.000028495 7 6 -0.000061896 -0.000015326 -0.000051453 8 6 0.000043781 0.000003677 0.000028897 9 6 0.000041759 0.000041648 -0.000000963 10 6 -0.000016334 -0.000023738 -0.000012181 11 1 0.000000542 0.000000506 0.000002836 12 1 0.000003781 -0.000006024 -0.000001806 13 1 -0.000003438 -0.000005971 0.000002541 14 1 -0.000017036 -0.000016707 -0.000000982 15 1 0.000010448 0.000002239 0.000012266 16 1 0.000001722 0.000003593 -0.000000846 17 1 -0.000004808 -0.000017575 -0.000003290 18 7 0.000039084 0.000035899 0.000003938 19 8 0.000031255 -0.000017818 -0.000008750 20 8 -0.000060133 -0.000013774 0.000005615 21 1 0.000002809 0.000005561 -0.000002074 22 8 0.000014650 -0.000042632 0.000000849 23 1 0.000003226 0.000006079 -0.000007084 24 1 0.000016126 0.000002299 0.000006159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088182 RMS 0.000025972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054662 RMS 0.000011852 Search for a local minimum. Step number 18 out of a maximum of 144 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 10 11 12 13 14 15 16 17 18 DE= -2.83D-07 DEPred=-2.40D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.05D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 1 -1 0 -1 -1 0 1 0 1 0 Eigenvalues --- 0.00111 0.00213 0.00643 0.00706 0.01219 Eigenvalues --- 0.01309 0.01643 0.01810 0.02054 0.02486 Eigenvalues --- 0.02740 0.02843 0.03250 0.03545 0.04111 Eigenvalues --- 0.04373 0.05009 0.05571 0.05591 0.05996 Eigenvalues --- 0.06602 0.07188 0.08128 0.08224 0.09454 Eigenvalues --- 0.09655 0.10712 0.12406 0.15601 0.15725 Eigenvalues --- 0.15855 0.17791 0.18782 0.20088 0.21293 Eigenvalues --- 0.22421 0.22670 0.23999 0.24135 0.24771 Eigenvalues --- 0.26175 0.27447 0.28025 0.28812 0.29885 Eigenvalues --- 0.30990 0.31319 0.31885 0.31893 0.31944 Eigenvalues --- 0.31973 0.32030 0.32031 0.32330 0.33206 Eigenvalues --- 0.33289 0.34204 0.36366 0.41757 0.45531 Eigenvalues --- 0.51152 0.52445 0.55330 0.67840 0.87837 Eigenvalues --- 0.98400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.78963751D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.84935 -0.71117 -0.67110 0.39988 0.13304 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00074999 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85888 -0.00001 -0.00005 -0.00000 -0.00005 2.85882 R2 2.90142 0.00002 -0.00003 0.00007 0.00004 2.90146 R3 2.06612 -0.00000 -0.00002 -0.00000 -0.00002 2.06610 R4 2.08128 0.00000 0.00005 -0.00003 0.00002 2.08130 R5 2.88449 0.00003 0.00010 0.00000 0.00010 2.88459 R6 2.28838 -0.00001 -0.00001 -0.00000 -0.00001 2.28837 R7 2.58630 -0.00004 -0.00008 0.00006 -0.00002 2.58628 R8 2.70431 -0.00000 0.00011 -0.00005 0.00005 2.70436 R9 2.78016 -0.00001 0.00001 0.00001 0.00003 2.78018 R10 2.05510 -0.00000 0.00000 -0.00002 -0.00001 2.05509 R11 2.79106 -0.00002 0.00000 -0.00004 -0.00004 2.79102 R12 2.09777 0.00001 0.00000 0.00006 0.00006 2.09783 R13 3.00628 0.00000 -0.00030 0.00002 -0.00029 3.00600 R14 2.57391 0.00002 0.00001 0.00005 0.00005 2.57396 R15 2.05127 0.00000 0.00001 0.00000 0.00001 2.05128 R16 2.70013 -0.00005 -0.00011 -0.00001 -0.00012 2.70001 R17 2.05211 0.00000 0.00001 0.00000 0.00001 2.05212 R18 2.81747 0.00001 -0.00001 0.00003 0.00002 2.81749 R19 2.90791 0.00003 0.00001 0.00005 0.00006 2.90798 R20 2.07210 -0.00000 0.00003 -0.00002 0.00001 2.07211 R21 2.09179 -0.00002 -0.00002 -0.00002 -0.00005 2.09174 R22 2.07221 -0.00000 0.00000 -0.00000 -0.00000 2.07220 R23 2.06588 0.00000 0.00001 -0.00001 0.00000 2.06588 R24 2.28894 -0.00004 -0.00019 0.00019 0.00000 2.28894 R25 2.29122 -0.00005 0.00000 -0.00005 -0.00005 2.29118 A1 1.95792 -0.00000 -0.00015 -0.00009 -0.00024 1.95767 A2 1.88686 0.00001 0.00012 0.00002 0.00013 1.88700 A3 1.87189 -0.00000 -0.00006 0.00010 0.00004 1.87193 A4 1.95962 -0.00000 0.00008 0.00000 0.00008 1.95971 A5 1.92146 -0.00000 -0.00007 -0.00004 -0.00012 1.92135 A6 1.86143 0.00000 0.00010 0.00003 0.00013 1.86156 A7 2.03613 -0.00000 -0.00010 -0.00002 -0.00012 2.03601 A8 2.17555 0.00001 0.00014 0.00001 0.00015 2.17570 A9 2.07144 -0.00001 -0.00003 0.00001 -0.00002 2.07142 A10 2.06021 -0.00002 -0.00006 -0.00001 -0.00007 2.06014 A11 2.12857 0.00001 -0.00005 0.00005 -0.00000 2.12857 A12 2.09376 0.00001 0.00012 -0.00004 0.00007 2.09383 A13 2.11258 -0.00000 -0.00001 -0.00004 -0.00005 2.11253 A14 2.08708 0.00000 -0.00006 0.00006 0.00000 2.08708 A15 2.08287 0.00000 0.00006 -0.00002 0.00004 2.08292 A16 2.03922 -0.00000 -0.00008 0.00007 -0.00001 2.03920 A17 1.85368 -0.00001 -0.00028 0.00002 -0.00026 1.85342 A18 1.96642 -0.00000 0.00029 -0.00001 0.00029 1.96671 A19 1.86890 -0.00000 -0.00015 -0.00006 -0.00021 1.86869 A20 1.96407 0.00001 0.00026 -0.00020 0.00007 1.96414 A21 1.73899 0.00000 -0.00014 0.00020 0.00007 1.73906 A22 2.09976 -0.00001 0.00006 -0.00004 0.00002 2.09978 A23 2.05592 0.00001 -0.00008 0.00004 -0.00004 2.05588 A24 2.12700 0.00000 0.00002 -0.00000 0.00002 2.12703 A25 2.11021 0.00000 0.00003 -0.00001 0.00002 2.11023 A26 2.09816 -0.00002 -0.00018 0.00003 -0.00015 2.09800 A27 2.07381 0.00001 0.00014 -0.00002 0.00012 2.07394 A28 2.10080 -0.00001 -0.00012 0.00006 -0.00006 2.10074 A29 2.08572 -0.00001 0.00001 -0.00003 -0.00001 2.08571 A30 2.09599 0.00001 0.00010 -0.00003 0.00008 2.09607 A31 1.98419 -0.00000 0.00006 -0.00008 -0.00002 1.98417 A32 1.91809 -0.00000 -0.00001 -0.00001 -0.00002 1.91807 A33 1.85017 0.00001 0.00000 0.00005 0.00006 1.85023 A34 1.95924 -0.00000 -0.00001 0.00001 -0.00001 1.95923 A35 1.90994 -0.00001 -0.00002 -0.00004 -0.00006 1.90988 A36 1.83277 0.00001 -0.00003 0.00009 0.00006 1.83283 A37 1.94639 0.00000 -0.00006 -0.00004 -0.00010 1.94629 A38 1.92242 0.00000 0.00002 -0.00000 0.00002 1.92244 A39 1.92165 0.00000 0.00001 0.00001 0.00003 1.92167 A40 1.90784 0.00000 0.00002 0.00002 0.00004 1.90789 A41 1.90125 -0.00000 -0.00001 0.00001 0.00000 1.90125 A42 1.86224 -0.00000 0.00001 -0.00000 0.00001 1.86225 A43 2.01403 -0.00002 -0.00008 0.00010 0.00003 2.01406 A44 2.01229 0.00003 0.00011 -0.00009 0.00002 2.01231 A45 2.25590 -0.00001 -0.00007 0.00001 -0.00007 2.25584 D1 0.55087 -0.00001 0.00110 0.00003 0.00114 0.55200 D2 -2.60316 0.00002 0.00150 0.00037 0.00188 -2.60128 D3 2.72096 -0.00001 0.00119 -0.00002 0.00117 2.72214 D4 -0.43306 0.00002 0.00159 0.00033 0.00191 -0.43115 D5 -1.56101 -0.00000 0.00133 0.00007 0.00140 -1.55960 D6 1.56816 0.00002 0.00173 0.00042 0.00214 1.57030 D7 -0.95895 -0.00000 -0.00055 -0.00021 -0.00076 -0.95972 D8 1.16258 0.00000 -0.00055 -0.00021 -0.00076 1.16181 D9 -3.07161 0.00000 -0.00051 -0.00021 -0.00072 -3.07233 D10 -3.08809 -0.00001 -0.00066 -0.00016 -0.00082 -3.08891 D11 -0.96656 -0.00000 -0.00065 -0.00016 -0.00082 -0.96737 D12 1.08244 -0.00000 -0.00061 -0.00016 -0.00077 1.08167 D13 1.12410 -0.00001 -0.00078 -0.00017 -0.00095 1.12315 D14 -3.03755 -0.00000 -0.00078 -0.00017 -0.00095 -3.03850 D15 -0.98855 -0.00000 -0.00074 -0.00017 -0.00091 -0.98946 D16 3.01271 0.00001 -0.00086 0.00001 -0.00085 3.01186 D17 -0.09008 0.00001 -0.00105 0.00012 -0.00093 -0.09101 D18 -0.11722 -0.00002 -0.00123 -0.00031 -0.00154 -0.11877 D19 3.06317 -0.00001 -0.00142 -0.00020 -0.00162 3.06155 D20 3.08872 0.00001 0.00007 -0.00023 -0.00015 3.08857 D21 -0.01376 0.00000 0.00032 -0.00039 -0.00006 -0.01382 D22 -0.09087 0.00000 0.00025 -0.00033 -0.00008 -0.09095 D23 3.08984 -0.00000 0.00050 -0.00049 0.00001 3.08985 D24 3.13721 -0.00000 0.00017 0.00018 0.00034 3.13755 D25 0.03501 -0.00000 0.00033 -0.00012 0.00021 0.03522 D26 0.03515 0.00000 -0.00002 0.00028 0.00027 0.03541 D27 -3.06705 -0.00000 0.00015 -0.00002 0.00013 -3.06692 D28 0.14362 -0.00001 -0.00015 0.00012 -0.00003 0.14360 D29 -1.93910 0.00000 0.00030 0.00014 0.00044 -1.93867 D30 2.45775 0.00000 0.00048 -0.00011 0.00037 2.45812 D31 -3.03699 -0.00000 -0.00040 0.00028 -0.00012 -3.03711 D32 1.16347 0.00001 0.00005 0.00029 0.00034 1.16381 D33 -0.72286 0.00001 0.00023 0.00005 0.00028 -0.72258 D34 -0.14625 0.00001 -0.00022 0.00016 -0.00006 -0.14631 D35 3.02862 0.00000 -0.00037 0.00018 -0.00019 3.02842 D36 1.92831 -0.00001 -0.00075 0.00019 -0.00056 1.92775 D37 -1.18001 -0.00001 -0.00090 0.00021 -0.00069 -1.18070 D38 -2.46144 0.00000 -0.00087 0.00031 -0.00056 -2.46200 D39 0.71343 -0.00000 -0.00102 0.00033 -0.00069 0.71274 D40 0.43661 0.00000 -0.00184 -0.00039 -0.00224 0.43437 D41 -2.74770 -0.00002 -0.00270 0.00015 -0.00255 -2.75024 D42 2.78699 0.00001 -0.00141 -0.00050 -0.00190 2.78509 D43 -0.39732 -0.00001 -0.00226 0.00005 -0.00221 -0.39953 D44 -1.52153 0.00001 -0.00156 -0.00052 -0.00208 -1.52361 D45 1.57734 -0.00001 -0.00241 0.00002 -0.00239 1.57495 D46 0.09757 -0.00000 0.00047 -0.00022 0.00025 0.09782 D47 -3.09275 -0.00000 0.00015 -0.00014 0.00002 -3.09273 D48 -3.07868 0.00000 0.00062 -0.00023 0.00039 -3.07829 D49 0.01419 -0.00000 0.00031 -0.00015 0.00016 0.01434 D50 -0.03927 -0.00000 -0.00035 -0.00000 -0.00035 -0.03963 D51 3.06269 -0.00000 -0.00052 0.00030 -0.00022 3.06247 D52 -3.13281 -0.00000 -0.00003 -0.00009 -0.00012 -3.13293 D53 -0.03085 0.00000 -0.00020 0.00022 0.00002 -0.03083 D54 -0.44813 -0.00000 0.00026 -0.00003 0.00022 -0.44791 D55 -2.66071 0.00000 0.00024 0.00003 0.00027 -2.66044 D56 1.65063 -0.00001 0.00027 -0.00010 0.00017 1.65081 D57 2.73275 -0.00000 0.00043 -0.00034 0.00009 2.73284 D58 0.52017 0.00000 0.00041 -0.00027 0.00014 0.52030 D59 -1.45167 -0.00001 0.00044 -0.00040 0.00004 -1.45163 D60 0.91143 0.00001 -0.00014 0.00022 0.00007 0.91150 D61 -1.21853 0.00000 -0.00014 0.00023 0.00009 -1.21845 D62 3.03593 0.00001 -0.00017 0.00022 0.00005 3.03598 D63 3.10229 0.00000 -0.00012 0.00014 0.00002 3.10232 D64 0.97233 -0.00000 -0.00012 0.00015 0.00003 0.97237 D65 -1.05639 0.00000 -0.00014 0.00014 -0.00001 -1.05639 D66 -1.15327 0.00000 -0.00017 0.00023 0.00006 -1.15321 D67 2.99996 -0.00000 -0.00017 0.00024 0.00007 3.00003 D68 0.97124 0.00000 -0.00020 0.00023 0.00003 0.97127 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004429 0.001800 NO RMS Displacement 0.000750 0.001200 YES Predicted change in Energy=-7.074776D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025753 0.145058 0.029438 2 6 0 -0.134130 0.051785 1.535490 3 6 0 1.177517 0.011801 2.315278 4 6 0 1.116670 0.084040 3.680614 5 6 0 2.334181 -0.015267 4.500531 6 6 0 3.624526 -0.006437 3.781991 7 6 0 3.654685 -0.081701 2.422324 8 6 0 2.447526 -0.050661 1.658631 9 6 0 2.505545 -0.032330 0.168923 10 6 0 1.227853 -0.561462 -0.506012 11 1 0 1.151583 -1.642818 -0.340778 12 1 0 1.310001 -0.413746 -1.586082 13 1 0 3.404901 -0.556291 -0.175989 14 1 0 2.662279 1.025320 -0.117508 15 1 0 4.604981 -0.120856 1.898241 16 1 0 4.533459 0.029628 4.374301 17 1 0 2.267219 -0.984238 5.038110 18 7 0 2.320713 0.979484 5.741752 19 8 0 1.222291 1.311775 6.129289 20 8 0 3.410583 1.259250 6.193329 21 1 0 0.150566 0.180053 4.170610 22 8 0 -1.176967 0.019319 2.150178 23 1 0 -0.945423 -0.257929 -0.403210 24 1 0 0.003018 1.214964 -0.230369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512825 0.000000 3 C 2.586635 1.526462 0.000000 4 C 3.826217 2.483364 1.368599 0.000000 5 C 5.058227 3.858565 2.472637 1.471209 0.000000 6 C 5.237283 4.379229 2.852968 2.511534 1.476946 7 C 4.395787 3.893508 2.481242 2.837654 2.463146 8 C 2.968111 2.586620 1.431087 2.424405 2.844380 9 C 2.541336 2.973628 2.524371 3.778160 4.335030 10 C 1.535384 2.529585 2.879383 4.237555 5.156333 11 H 2.172483 2.836392 3.129388 4.376625 5.242684 12 H 2.169425 3.470798 3.926735 5.293699 6.185029 13 H 3.507631 3.977896 3.389746 4.529836 4.827938 14 H 2.832308 3.391176 3.024927 4.207213 4.745182 15 H 5.000682 4.756108 3.455289 3.922645 3.455372 16 H 6.299013 5.463124 3.937288 3.486919 2.203355 17 H 5.623151 4.371289 3.097315 2.075519 1.110126 18 N 6.231589 4.957774 3.739523 2.549477 1.590704 19 O 6.334589 4.952821 4.029716 2.741258 2.377013 20 O 7.144465 5.976490 4.645642 3.599569 2.376679 21 H 4.145072 2.653557 2.127250 1.087507 2.217018 22 O 2.416329 1.210953 2.360278 2.758114 4.225342 23 H 1.093333 2.124306 3.459741 4.587678 5.904351 24 H 1.101375 2.118975 3.050799 4.220782 5.415645 6 7 8 9 10 6 C 0.000000 7 C 1.362082 0.000000 8 C 2.428156 1.428784 0.000000 9 C 3.782466 2.529976 1.490950 0.000000 10 C 4.943588 3.833385 2.536572 1.538836 0.000000 11 H 5.078426 4.041947 2.865670 2.164874 1.096563 12 H 5.859959 4.655654 3.457449 2.157509 1.093215 13 H 4.002022 2.653085 2.130272 1.096513 2.201927 14 H 4.146869 2.942976 2.087707 1.106901 2.174026 15 H 2.126710 1.085937 2.171854 2.721398 4.168880 16 H 1.085491 2.143560 3.425263 4.669206 5.924008 17 H 2.091940 3.095476 3.510692 4.967083 5.656529 18 N 2.551986 3.731513 4.212975 5.666953 6.527129 19 O 3.608078 4.647569 4.831586 6.243342 6.894655 20 O 2.731719 4.009764 4.817347 6.227419 7.277395 21 H 3.500600 3.924776 3.411641 4.648068 4.856047 22 O 5.071273 4.840365 3.658342 4.181978 3.629851 23 H 6.201902 5.401453 3.975708 3.505341 2.196777 24 H 5.541315 4.696041 3.338525 2.824504 2.175291 11 12 13 14 15 11 H 0.000000 12 H 1.756843 0.000000 13 H 2.507018 2.529286 0.000000 14 H 3.074250 2.460950 1.748257 0.000000 15 H 4.388112 4.804496 2.435616 3.025070 0.000000 16 H 6.038719 6.790686 4.724625 4.966796 2.481660 17 H 5.532704 6.717265 5.353904 5.547503 4.008658 18 N 6.726106 7.527269 6.209165 5.869386 4.604476 19 O 7.113113 7.906457 6.928924 6.417016 5.603283 20 O 7.497975 8.229860 6.623023 6.359351 4.666804 21 H 4.967647 5.902236 5.479583 5.040946 5.009592 22 O 3.793377 4.509124 5.170677 4.571023 5.789131 23 H 2.513812 2.551549 4.366460 3.839775 6.010195 24 H 3.081933 2.489751 3.835768 2.668403 5.243421 16 17 18 19 20 16 H 0.000000 17 H 2.569904 0.000000 18 N 2.769186 2.086666 0.000000 19 O 3.960772 2.748494 1.211253 0.000000 20 O 2.466107 2.770388 1.212439 2.189860 0.000000 21 H 4.390201 2.566778 2.795910 2.503160 3.985445 22 O 6.128278 4.605399 5.104419 4.822883 6.239401 23 H 7.274988 6.360548 7.068196 7.059497 8.049283 24 H 6.567565 6.141659 6.410414 6.476207 7.271683 21 22 23 24 21 H 0.000000 22 O 2.422876 0.000000 23 H 4.723648 2.578812 0.000000 24 H 4.523432 2.913579 1.760349 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 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 3.169735 0.778258 0.393661 2 6 0 1.816435 1.319194 -0.012056 3 6 0 0.682804 0.304613 -0.136923 4 6 0 -0.583636 0.777944 -0.349406 5 6 0 -1.714469 -0.142446 -0.545766 6 6 0 -1.453215 -1.578028 -0.317250 7 6 0 -0.181843 -2.020952 -0.110613 8 6 0 0.905408 -1.101597 0.008105 9 6 0 2.272636 -1.598735 0.334406 10 6 0 3.398658 -0.651714 -0.116416 11 1 0 3.460303 -0.656861 -1.211233 12 1 0 4.353462 -1.034372 0.253775 13 1 0 2.403328 -2.614921 -0.056270 14 1 0 2.302795 -1.708735 1.435415 15 1 0 0.013901 -3.082039 0.012021 16 1 0 -2.298510 -2.258140 -0.352100 17 1 0 -2.022795 -0.032187 -1.606501 18 7 0 -3.043626 0.357055 0.171298 19 8 0 -3.117293 1.552070 0.354729 20 8 0 -3.857984 -0.507880 0.413609 21 1 0 -0.752691 1.850498 -0.410389 22 8 0 1.578109 2.486576 -0.228450 23 1 0 3.934593 1.473179 0.036657 24 1 0 3.213268 0.798850 1.493983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3806815 0.4567818 0.3551274 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 864.4101067277 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.14D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572033/Gau-28454.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000013 0.000009 0.000036 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) = -667.105413744 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0093 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 -0.000013965 0.000012896 0.000006572 2 6 -0.000035311 0.000009776 -0.000007856 3 6 0.000029933 -0.000001289 0.000038788 4 6 -0.000004216 -0.000005370 -0.000036567 5 6 -0.000003831 0.000013339 -0.000030003 6 6 -0.000004160 0.000002748 0.000022351 7 6 -0.000018270 -0.000007526 -0.000022282 8 6 0.000002445 -0.000007084 0.000030654 9 6 0.000030054 0.000020004 -0.000004475 10 6 -0.000003811 -0.000014155 -0.000004659 11 1 -0.000000139 0.000000238 0.000001981 12 1 0.000002254 -0.000002787 -0.000000976 13 1 -0.000003527 -0.000002095 0.000002430 14 1 -0.000010868 -0.000006871 -0.000002933 15 1 0.000001318 0.000003042 0.000002094 16 1 0.000000713 -0.000004947 -0.000000698 17 1 -0.000001565 -0.000008360 0.000000627 18 7 0.000008155 0.000002392 0.000020897 19 8 0.000004251 0.000001840 -0.000006611 20 8 -0.000009581 0.000001909 -0.000003198 21 1 0.000002088 0.000001142 0.000000133 22 8 0.000017401 -0.000008029 -0.000001840 23 1 0.000001381 0.000001626 -0.000001904 24 1 0.000009254 -0.000002441 -0.000002522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038788 RMS 0.000012988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040653 RMS 0.000005953 Search for a local minimum. Step number 19 out of a maximum of 144 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 10 11 12 13 14 15 16 17 18 19 DE= -1.65D-07 DEPred=-7.07D-08 R= 2.33D+00 Trust test= 2.33D+00 RLast= 7.93D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 1 1 -1 0 -1 -1 0 1 0 1 0 Eigenvalues --- 0.00109 0.00200 0.00534 0.00711 0.01216 Eigenvalues --- 0.01336 0.01650 0.01798 0.02058 0.02499 Eigenvalues --- 0.02650 0.02839 0.03257 0.03549 0.03869 Eigenvalues --- 0.04393 0.04990 0.05565 0.05595 0.06003 Eigenvalues --- 0.06723 0.07562 0.08126 0.08196 0.09447 Eigenvalues --- 0.09594 0.10767 0.12369 0.15562 0.15647 Eigenvalues --- 0.15848 0.17756 0.18765 0.20070 0.21466 Eigenvalues --- 0.22420 0.22851 0.23941 0.24122 0.24748 Eigenvalues --- 0.25837 0.27458 0.27972 0.28739 0.29910 Eigenvalues --- 0.31016 0.31298 0.31884 0.31890 0.31913 Eigenvalues --- 0.31975 0.32004 0.32040 0.32307 0.33192 Eigenvalues --- 0.33291 0.34224 0.36331 0.40086 0.45025 Eigenvalues --- 0.48855 0.52673 0.55273 0.68421 0.88199 Eigenvalues --- 0.98402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.70323888D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.41597 -0.42170 -0.01635 0.02208 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029815 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85882 -0.00000 -0.00002 -0.00000 -0.00003 2.85880 R2 2.90146 0.00001 0.00002 0.00002 0.00004 2.90150 R3 2.06610 -0.00000 -0.00001 -0.00000 -0.00001 2.06609 R4 2.08130 -0.00000 0.00001 -0.00001 0.00000 2.08130 R5 2.88459 0.00002 0.00004 0.00003 0.00008 2.88467 R6 2.28837 -0.00002 -0.00000 -0.00002 -0.00002 2.28834 R7 2.58628 -0.00004 -0.00002 -0.00009 -0.00011 2.58617 R8 2.70436 -0.00001 0.00002 -0.00002 0.00000 2.70436 R9 2.78018 -0.00001 0.00001 -0.00003 -0.00002 2.78016 R10 2.05509 -0.00000 -0.00001 -0.00000 -0.00001 2.05508 R11 2.79102 -0.00001 -0.00002 -0.00003 -0.00005 2.79098 R12 2.09783 0.00001 0.00003 0.00001 0.00004 2.09788 R13 3.00600 0.00001 -0.00010 0.00008 -0.00003 3.00597 R14 2.57396 0.00001 0.00002 0.00001 0.00003 2.57399 R15 2.05128 0.00000 0.00001 -0.00000 0.00000 2.05128 R16 2.70001 -0.00002 -0.00005 -0.00002 -0.00007 2.69994 R17 2.05212 0.00000 0.00001 -0.00000 0.00000 2.05213 R18 2.81749 0.00001 0.00001 0.00002 0.00003 2.81752 R19 2.90798 0.00001 0.00003 0.00001 0.00004 2.90802 R20 2.07211 -0.00000 0.00000 -0.00001 -0.00001 2.07210 R21 2.09174 -0.00001 -0.00002 -0.00001 -0.00003 2.09171 R22 2.07220 -0.00000 -0.00000 -0.00000 -0.00000 2.07220 R23 2.06588 0.00000 0.00000 0.00000 0.00000 2.06588 R24 2.28894 -0.00001 0.00000 -0.00002 -0.00002 2.28892 R25 2.29118 -0.00001 -0.00002 0.00001 -0.00001 2.29116 A1 1.95767 -0.00000 -0.00010 -0.00007 -0.00017 1.95751 A2 1.88700 0.00000 0.00005 0.00001 0.00006 1.88706 A3 1.87193 0.00001 0.00001 0.00007 0.00008 1.87201 A4 1.95971 0.00000 0.00003 0.00001 0.00005 1.95975 A5 1.92135 -0.00000 -0.00005 -0.00004 -0.00009 1.92126 A6 1.86156 0.00000 0.00005 0.00003 0.00008 1.86163 A7 2.03601 -0.00000 -0.00005 -0.00003 -0.00007 2.03594 A8 2.17570 0.00001 0.00006 0.00005 0.00011 2.17580 A9 2.07142 -0.00001 -0.00001 -0.00002 -0.00003 2.07139 A10 2.06014 -0.00001 -0.00003 -0.00000 -0.00004 2.06010 A11 2.12857 0.00001 0.00000 0.00000 0.00000 2.12857 A12 2.09383 0.00001 0.00003 0.00000 0.00003 2.09386 A13 2.11253 -0.00000 -0.00002 -0.00001 -0.00003 2.11251 A14 2.08708 0.00000 0.00000 0.00002 0.00002 2.08710 A15 2.08292 -0.00000 0.00002 -0.00001 0.00001 2.08292 A16 2.03920 0.00000 -0.00000 0.00003 0.00003 2.03923 A17 1.85342 -0.00000 -0.00010 -0.00001 -0.00011 1.85331 A18 1.96671 0.00000 0.00011 0.00001 0.00012 1.96683 A19 1.86869 -0.00000 -0.00008 -0.00001 -0.00009 1.86860 A20 1.96414 -0.00000 0.00003 -0.00002 0.00001 1.96415 A21 1.73906 0.00000 0.00003 -0.00002 0.00001 1.73907 A22 2.09978 -0.00001 0.00000 -0.00003 -0.00002 2.09975 A23 2.05588 0.00001 -0.00001 0.00003 0.00002 2.05590 A24 2.12703 0.00000 0.00001 -0.00000 0.00001 2.12703 A25 2.11023 -0.00000 0.00001 -0.00002 -0.00001 2.11022 A26 2.09800 -0.00000 -0.00006 0.00003 -0.00004 2.09797 A27 2.07394 0.00000 0.00005 -0.00001 0.00004 2.07398 A28 2.10074 0.00000 -0.00002 0.00002 -0.00000 2.10073 A29 2.08571 -0.00000 -0.00001 -0.00001 -0.00002 2.08570 A30 2.09607 -0.00000 0.00003 -0.00001 0.00002 2.09609 A31 1.98417 -0.00000 -0.00002 -0.00005 -0.00007 1.98410 A32 1.91807 -0.00000 -0.00001 0.00001 0.00000 1.91807 A33 1.85023 0.00001 0.00003 0.00005 0.00008 1.85031 A34 1.95923 0.00000 -0.00000 0.00001 0.00001 1.95924 A35 1.90988 -0.00001 -0.00003 -0.00006 -0.00009 1.90979 A36 1.83283 0.00000 0.00003 0.00004 0.00007 1.83290 A37 1.94629 0.00000 -0.00005 -0.00005 -0.00009 1.94620 A38 1.92244 0.00000 0.00001 0.00001 0.00002 1.92246 A39 1.92167 0.00000 0.00001 0.00001 0.00002 1.92170 A40 1.90789 0.00000 0.00002 0.00002 0.00004 1.90793 A41 1.90125 -0.00000 0.00000 -0.00000 -0.00000 1.90125 A42 1.86225 -0.00000 0.00001 0.00001 0.00002 1.86227 A43 2.01406 -0.00000 0.00001 -0.00000 0.00000 2.01406 A44 2.01231 0.00001 0.00001 -0.00001 0.00001 2.01232 A45 2.25584 -0.00000 -0.00002 0.00002 -0.00001 2.25583 D1 0.55200 0.00000 0.00042 0.00022 0.00064 0.55264 D2 -2.60128 0.00000 0.00073 0.00008 0.00081 -2.60047 D3 2.72214 -0.00000 0.00044 0.00019 0.00063 2.72277 D4 -0.43115 0.00000 0.00075 0.00005 0.00080 -0.43034 D5 -1.55960 0.00000 0.00053 0.00026 0.00079 -1.55881 D6 1.57030 0.00001 0.00085 0.00012 0.00097 1.57126 D7 -0.95972 -0.00000 -0.00031 -0.00022 -0.00054 -0.96026 D8 1.16181 -0.00000 -0.00031 -0.00022 -0.00054 1.16128 D9 -3.07233 -0.00000 -0.00029 -0.00020 -0.00049 -3.07282 D10 -3.08891 -0.00000 -0.00034 -0.00019 -0.00053 -3.08943 D11 -0.96737 -0.00000 -0.00034 -0.00019 -0.00053 -0.96790 D12 1.08167 -0.00000 -0.00032 -0.00016 -0.00048 1.08119 D13 1.12315 -0.00000 -0.00039 -0.00021 -0.00060 1.12255 D14 -3.03850 0.00000 -0.00039 -0.00021 -0.00060 -3.03910 D15 -0.98946 0.00000 -0.00037 -0.00018 -0.00055 -0.99001 D16 3.01186 -0.00000 -0.00030 -0.00010 -0.00039 3.01147 D17 -0.09101 0.00000 -0.00033 -0.00015 -0.00048 -0.09149 D18 -0.11877 -0.00000 -0.00059 0.00003 -0.00056 -0.11932 D19 3.06155 -0.00000 -0.00062 -0.00003 -0.00064 3.06090 D20 3.08857 0.00000 -0.00006 -0.00002 -0.00008 3.08848 D21 -0.01382 0.00000 -0.00003 -0.00000 -0.00003 -0.01385 D22 -0.09095 0.00000 -0.00003 0.00004 0.00000 -0.09095 D23 3.08985 0.00000 -0.00000 0.00005 0.00005 3.08990 D24 3.13755 -0.00000 0.00013 0.00002 0.00015 3.13770 D25 0.03522 -0.00000 0.00007 0.00007 0.00014 0.03536 D26 0.03541 0.00000 0.00011 -0.00004 0.00007 0.03548 D27 -3.06692 0.00000 0.00004 0.00002 0.00005 -3.06686 D28 0.14360 -0.00000 -0.00001 -0.00002 -0.00003 0.14357 D29 -1.93867 0.00000 0.00018 -0.00002 0.00016 -1.93851 D30 2.45812 0.00000 0.00015 -0.00000 0.00015 2.45827 D31 -3.03711 -0.00000 -0.00004 -0.00003 -0.00008 -3.03719 D32 1.16381 0.00000 0.00014 -0.00004 0.00011 1.16392 D33 -0.72258 0.00000 0.00012 -0.00002 0.00010 -0.72249 D34 -0.14631 0.00000 -0.00002 0.00001 -0.00002 -0.14632 D35 3.02842 0.00000 -0.00008 0.00011 0.00004 3.02846 D36 1.92775 -0.00000 -0.00022 0.00001 -0.00021 1.92754 D37 -1.18070 -0.00000 -0.00027 0.00012 -0.00016 -1.18086 D38 -2.46200 -0.00000 -0.00022 -0.00002 -0.00024 -2.46224 D39 0.71274 -0.00000 -0.00027 0.00008 -0.00019 0.71255 D40 0.43437 -0.00001 -0.00091 0.00014 -0.00077 0.43360 D41 -2.75024 -0.00000 -0.00103 0.00024 -0.00079 -2.75103 D42 2.78509 -0.00000 -0.00077 0.00018 -0.00060 2.78449 D43 -0.39953 0.00000 -0.00089 0.00028 -0.00061 -0.40014 D44 -1.52361 -0.00000 -0.00085 0.00015 -0.00069 -1.52431 D45 1.57495 0.00000 -0.00096 0.00026 -0.00071 1.57425 D46 0.09782 -0.00000 0.00009 -0.00001 0.00008 0.09790 D47 -3.09273 -0.00000 0.00000 -0.00003 -0.00003 -3.09276 D48 -3.07829 -0.00000 0.00015 -0.00012 0.00003 -3.07827 D49 0.01434 -0.00000 0.00006 -0.00014 -0.00008 0.01426 D50 -0.03963 0.00000 -0.00014 0.00003 -0.00011 -0.03973 D51 3.06247 0.00000 -0.00007 -0.00003 -0.00010 3.06237 D52 -3.13293 0.00000 -0.00004 0.00005 0.00000 -3.13292 D53 -0.03083 0.00000 0.00002 -0.00001 0.00001 -0.03082 D54 -0.44791 -0.00000 0.00007 -0.00007 -0.00000 -0.44791 D55 -2.66044 0.00000 0.00009 -0.00006 0.00003 -2.66042 D56 1.65081 -0.00001 0.00004 -0.00013 -0.00010 1.65071 D57 2.73284 -0.00000 -0.00000 -0.00001 -0.00001 2.73283 D58 0.52030 0.00000 0.00002 -0.00000 0.00002 0.52032 D59 -1.45163 -0.00001 -0.00003 -0.00008 -0.00011 -1.45174 D60 0.91150 0.00000 0.00007 0.00015 0.00021 0.91171 D61 -1.21845 0.00000 0.00007 0.00015 0.00022 -1.21823 D62 3.03598 0.00000 0.00005 0.00013 0.00018 3.03616 D63 3.10232 0.00000 0.00004 0.00014 0.00018 3.10249 D64 0.97237 -0.00000 0.00005 0.00014 0.00018 0.97255 D65 -1.05639 0.00000 0.00003 0.00012 0.00014 -1.05625 D66 -1.15321 0.00000 0.00006 0.00016 0.00022 -1.15299 D67 3.00003 -0.00000 0.00007 0.00016 0.00022 3.00025 D68 0.97127 0.00000 0.00005 0.00014 0.00018 0.97145 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001803 0.001800 NO RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-2.349660D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025714 0.145254 0.029476 2 6 0 -0.134161 0.051529 1.535481 3 6 0 1.177540 0.011773 2.315272 4 6 0 1.116661 0.084089 3.680544 5 6 0 2.334172 -0.015100 4.500456 6 6 0 3.624514 -0.006275 3.781959 7 6 0 3.654676 -0.081668 2.422282 8 6 0 2.447546 -0.050660 1.658613 9 6 0 2.505529 -0.032343 0.168886 10 6 0 1.227777 -0.561547 -0.505933 11 1 0 1.151402 -1.642862 -0.340482 12 1 0 1.309908 -0.414035 -1.586033 13 1 0 3.404872 -0.556305 -0.176046 14 1 0 2.662123 1.025285 -0.117643 15 1 0 4.604995 -0.120799 1.898236 16 1 0 4.533442 0.029839 4.374276 17 1 0 2.267237 -0.984160 5.037922 18 7 0 2.320730 0.979494 5.741785 19 8 0 1.222336 1.312316 6.128918 20 8 0 3.410555 1.258619 6.193848 21 1 0 0.150550 0.180028 4.170532 22 8 0 -1.176954 0.018365 2.150183 23 1 0 -0.945463 -0.257311 -0.403386 24 1 0 0.003552 1.215213 -0.230064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512811 0.000000 3 C 2.586600 1.526503 0.000000 4 C 3.826102 2.483326 1.368541 0.000000 5 C 5.058106 3.858521 2.472560 1.471200 0.000000 6 C 5.237199 4.379228 2.852924 2.511529 1.476922 7 C 4.395713 3.893513 2.481207 2.837644 2.463122 8 C 2.968078 2.586661 1.431088 2.424380 2.844326 9 C 2.541293 2.973648 2.524376 3.778129 4.334993 10 C 1.535405 2.529448 2.879308 4.237426 5.156224 11 H 2.172518 2.835996 3.129142 4.376325 5.242446 12 H 2.169461 3.470726 3.926705 5.293610 6.184951 13 H 3.507613 3.977882 3.389747 4.529824 4.827937 14 H 2.832061 3.391198 3.024940 4.207199 4.745186 15 H 5.000652 4.756142 3.455278 3.922637 3.455338 16 H 6.298930 5.463126 3.937246 3.486919 2.203346 17 H 5.622965 4.371093 3.097119 2.075442 1.110148 18 N 6.231551 4.957882 3.739567 2.549558 1.590690 19 O 6.334260 4.952708 4.029555 2.741212 2.376994 20 O 7.144719 5.976826 4.645894 3.599745 2.376664 21 H 4.144951 2.653500 2.127207 1.087503 2.217010 22 O 2.416372 1.210940 2.360283 2.758077 4.225270 23 H 1.093328 2.124336 3.459863 4.587744 5.904434 24 H 1.101376 2.119026 3.050450 4.220344 5.415097 6 7 8 9 10 6 C 0.000000 7 C 1.362099 0.000000 8 C 2.428131 1.428746 0.000000 9 C 3.782473 2.529974 1.490968 0.000000 10 C 4.943550 3.833350 2.536553 1.538859 0.000000 11 H 5.078309 4.041853 2.865568 2.164922 1.096563 12 H 5.859949 4.655641 3.457454 2.157530 1.093216 13 H 4.002071 2.653110 2.130287 1.096509 2.201953 14 H 4.146951 2.943081 2.087771 1.106887 2.173972 15 H 2.126704 1.085938 2.171849 2.721440 4.168920 16 H 1.085493 2.143582 3.425240 4.669219 5.923985 17 H 2.091866 3.095328 3.510508 4.966916 5.656272 18 N 2.551962 3.731565 4.213026 5.667025 6.527123 19 O 3.607957 4.647431 4.831404 6.243130 6.894391 20 O 2.731839 4.010071 4.817671 6.227826 7.277677 21 H 3.500589 3.924763 3.411619 4.648032 4.855891 22 O 5.071231 4.840319 3.658333 4.181960 3.629598 23 H 6.202001 5.401531 3.975809 3.505346 2.196826 24 H 5.540732 4.695481 3.338059 2.824083 2.175248 11 12 13 14 15 11 H 0.000000 12 H 1.756854 0.000000 13 H 2.507145 2.529264 0.000000 14 H 3.074239 2.460955 1.748289 0.000000 15 H 4.388148 4.804552 2.435694 3.025232 0.000000 16 H 6.038632 6.790690 4.724687 4.966898 2.481649 17 H 5.532288 6.717016 5.353759 5.547401 4.008508 18 N 6.725924 7.527323 6.209248 5.869543 4.604496 19 O 7.112752 7.906226 6.928764 6.416766 5.603113 20 O 7.497989 8.230251 6.623407 6.359993 4.667093 21 H 4.967281 5.902124 5.479557 5.040923 5.009582 22 O 3.792668 4.508965 5.170562 4.571152 5.789109 23 H 2.514071 2.551453 4.366520 3.839450 6.010299 24 H 3.081938 2.489913 3.835384 2.667716 5.242887 16 17 18 19 20 16 H 0.000000 17 H 2.569885 0.000000 18 N 2.769119 2.086677 0.000000 19 O 3.960674 2.748798 1.211244 0.000000 20 O 2.466093 2.770089 1.212431 2.189841 0.000000 21 H 4.390196 2.566722 2.796009 2.503213 3.985574 22 O 6.128241 4.605056 5.104621 4.822989 6.239766 23 H 7.275089 6.360628 7.068298 7.059325 8.049623 24 H 6.566960 6.141106 6.409981 6.475454 7.271602 21 22 23 24 21 H 0.000000 22 O 2.422851 0.000000 23 H 4.723689 2.578818 0.000000 24 H 4.523103 2.914038 1.760397 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 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 3.169649 0.778190 0.394014 2 6 0 1.816511 1.319170 -0.012132 3 6 0 0.682808 0.304589 -0.136856 4 6 0 -0.583566 0.777972 -0.349249 5 6 0 -1.714425 -0.142377 -0.545569 6 6 0 -1.453234 -1.577961 -0.317148 7 6 0 -0.181842 -2.020939 -0.110638 8 6 0 0.905394 -1.101629 0.008122 9 6 0 2.272641 -1.598781 0.334407 10 6 0 3.398609 -0.651666 -0.116435 11 1 0 3.460098 -0.656579 -1.211261 12 1 0 4.353470 -1.034377 0.253557 13 1 0 2.403348 -2.614939 -0.056324 14 1 0 2.302917 -1.708747 1.435401 15 1 0 0.013838 -3.082044 0.011954 16 1 0 -2.298552 -2.258048 -0.352009 17 1 0 -2.022616 -0.032119 -1.606366 18 7 0 -3.043668 0.357090 0.171327 19 8 0 -3.117048 1.552009 0.355431 20 8 0 -3.858370 -0.507736 0.412841 21 1 0 -0.752581 1.850529 -0.410242 22 8 0 1.578303 2.486448 -0.229143 23 1 0 3.934674 1.473182 0.037518 24 1 0 3.212747 0.798332 1.494362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3807480 0.4567714 0.3551265 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 864.4137381575 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.14D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572033/Gau-28454.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000007 0.000003 0.000012 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) = -667.105413775 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0093 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 -0.000005760 0.000007631 0.000000987 2 6 -0.000010726 0.000002048 -0.000003240 3 6 0.000013806 -0.000003188 -0.000013947 4 6 -0.000002742 0.000004066 0.000008851 5 6 -0.000003368 -0.000004003 -0.000011376 6 6 0.000000560 0.000000589 0.000008568 7 6 0.000001799 -0.000002792 -0.000004331 8 6 -0.000007365 0.000002184 0.000012950 9 6 0.000013158 0.000003210 -0.000003273 10 6 0.000001313 -0.000005795 -0.000002510 11 1 -0.000000667 0.000000123 0.000000489 12 1 0.000000904 -0.000001285 0.000000229 13 1 -0.000001523 -0.000000803 0.000001486 14 1 -0.000003644 -0.000002060 0.000000049 15 1 -0.000001108 0.000000601 -0.000000444 16 1 -0.000000450 -0.000002505 0.000000248 17 1 -0.000000020 -0.000000343 0.000001109 18 7 0.000006360 -0.000005946 0.000010404 19 8 -0.000012522 0.000007912 0.000000032 20 8 0.000003781 0.000002856 -0.000004112 21 1 0.000000272 0.000000686 0.000001562 22 8 0.000004051 -0.000000848 -0.000001273 23 1 0.000000787 0.000000076 -0.000000837 24 1 0.000003103 -0.000002411 -0.000001620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013947 RMS 0.000005221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012791 RMS 0.000002453 Search for a local minimum. Step number 20 out of a maximum of 144 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 10 11 12 13 14 15 16 17 18 19 20 DE= -3.12D-08 DEPred=-2.35D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 3.35D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 -1 0 -1 -1 0 1 0 1 0 Eigenvalues --- 0.00106 0.00198 0.00456 0.00718 0.01194 Eigenvalues --- 0.01320 0.01655 0.01788 0.02050 0.02488 Eigenvalues --- 0.02647 0.02830 0.03250 0.03558 0.03908 Eigenvalues --- 0.04411 0.04980 0.05584 0.05595 0.06010 Eigenvalues --- 0.06646 0.07652 0.08128 0.08195 0.09263 Eigenvalues --- 0.09464 0.10715 0.12373 0.15577 0.15747 Eigenvalues --- 0.15849 0.18003 0.18733 0.20056 0.21240 Eigenvalues --- 0.22206 0.22523 0.24153 0.24193 0.24632 Eigenvalues --- 0.25955 0.27485 0.27763 0.28306 0.29863 Eigenvalues --- 0.31025 0.31270 0.31885 0.31887 0.31896 Eigenvalues --- 0.31972 0.32004 0.32048 0.32205 0.33189 Eigenvalues --- 0.33291 0.34245 0.36432 0.41530 0.45404 Eigenvalues --- 0.48415 0.52994 0.55341 0.68084 0.89203 Eigenvalues --- 0.98181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.74502856D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.12296 -0.12296 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008741 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 2.85880 -0.00000 -0.00000 0.00000 -0.00000 2.85880 R2 2.90150 0.00001 0.00000 0.00001 0.00002 2.90152 R3 2.06609 0.00000 -0.00000 0.00000 -0.00000 2.06609 R4 2.08130 -0.00000 0.00000 -0.00001 -0.00001 2.08129 R5 2.88467 0.00001 0.00001 0.00002 0.00003 2.88470 R6 2.28834 -0.00000 -0.00000 -0.00000 -0.00001 2.28834 R7 2.58617 0.00001 -0.00001 0.00004 0.00003 2.58619 R8 2.70436 -0.00001 0.00000 -0.00002 -0.00001 2.70435 R9 2.78016 -0.00000 -0.00000 -0.00000 -0.00000 2.78016 R10 2.05508 0.00000 -0.00000 0.00000 -0.00000 2.05508 R11 2.79098 -0.00000 -0.00001 0.00000 -0.00001 2.79097 R12 2.09788 0.00000 0.00000 -0.00000 0.00000 2.09788 R13 3.00597 0.00001 -0.00000 0.00005 0.00004 3.00601 R14 2.57399 0.00000 0.00000 0.00001 0.00001 2.57401 R15 2.05128 -0.00000 0.00000 -0.00000 -0.00000 2.05128 R16 2.69994 -0.00000 -0.00001 -0.00000 -0.00001 2.69993 R17 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 R18 2.81752 0.00000 0.00000 0.00001 0.00002 2.81754 R19 2.90802 0.00001 0.00001 0.00002 0.00003 2.90805 R20 2.07210 -0.00000 -0.00000 -0.00001 -0.00001 2.07209 R21 2.09171 -0.00000 -0.00000 -0.00001 -0.00001 2.09170 R22 2.07220 -0.00000 -0.00000 -0.00000 -0.00000 2.07220 R23 2.06588 -0.00000 0.00000 -0.00000 -0.00000 2.06588 R24 2.28892 0.00001 -0.00000 0.00001 0.00001 2.28893 R25 2.29116 0.00000 -0.00000 -0.00000 -0.00001 2.29116 A1 1.95751 -0.00000 -0.00002 -0.00001 -0.00004 1.95747 A2 1.88706 0.00000 0.00001 0.00000 0.00001 1.88707 A3 1.87201 0.00000 0.00001 0.00002 0.00003 1.87204 A4 1.95975 0.00000 0.00001 0.00000 0.00001 1.95976 A5 1.92126 -0.00000 -0.00001 -0.00001 -0.00002 1.92124 A6 1.86163 0.00000 0.00001 0.00001 0.00002 1.86165 A7 2.03594 -0.00000 -0.00001 -0.00000 -0.00001 2.03593 A8 2.17580 0.00000 0.00001 0.00000 0.00002 2.17582 A9 2.07139 -0.00000 -0.00000 -0.00000 -0.00001 2.07138 A10 2.06010 -0.00000 -0.00000 -0.00000 -0.00001 2.06010 A11 2.12857 0.00000 0.00000 0.00001 0.00001 2.12859 A12 2.09386 -0.00000 0.00000 -0.00001 -0.00001 2.09386 A13 2.11251 -0.00000 -0.00000 -0.00001 -0.00001 2.11249 A14 2.08710 0.00000 0.00000 0.00002 0.00002 2.08712 A15 2.08292 -0.00000 0.00000 -0.00001 -0.00001 2.08291 A16 2.03923 0.00000 0.00000 0.00001 0.00002 2.03925 A17 1.85331 -0.00000 -0.00001 0.00002 0.00000 1.85331 A18 1.96683 0.00000 0.00001 -0.00002 -0.00001 1.96682 A19 1.86860 -0.00000 -0.00001 0.00001 -0.00000 1.86860 A20 1.96415 -0.00000 0.00000 -0.00001 -0.00001 1.96413 A21 1.73907 0.00000 0.00000 -0.00000 0.00000 1.73907 A22 2.09975 -0.00000 -0.00000 -0.00000 -0.00001 2.09975 A23 2.05590 0.00000 0.00000 0.00001 0.00001 2.05591 A24 2.12703 0.00000 0.00000 -0.00001 -0.00000 2.12703 A25 2.11022 -0.00000 -0.00000 0.00000 -0.00000 2.11022 A26 2.09797 0.00000 -0.00000 0.00001 0.00000 2.09797 A27 2.07398 -0.00000 0.00001 -0.00001 -0.00000 2.07398 A28 2.10073 0.00000 -0.00000 0.00002 0.00001 2.10075 A29 2.08570 -0.00000 -0.00000 -0.00001 -0.00002 2.08568 A30 2.09609 -0.00000 0.00000 0.00000 0.00000 2.09609 A31 1.98410 -0.00000 -0.00001 -0.00004 -0.00005 1.98405 A32 1.91807 -0.00000 0.00000 0.00001 0.00001 1.91808 A33 1.85031 0.00000 0.00001 0.00002 0.00003 1.85033 A34 1.95924 0.00000 0.00000 0.00001 0.00001 1.95925 A35 1.90979 -0.00000 -0.00001 -0.00003 -0.00004 1.90975 A36 1.83290 0.00000 0.00001 0.00004 0.00004 1.83295 A37 1.94620 0.00000 -0.00001 -0.00002 -0.00003 1.94617 A38 1.92246 -0.00000 0.00000 0.00000 0.00001 1.92247 A39 1.92170 -0.00000 0.00000 0.00000 0.00001 1.92170 A40 1.90793 0.00000 0.00000 0.00001 0.00002 1.90794 A41 1.90125 -0.00000 -0.00000 0.00000 0.00000 1.90125 A42 1.86227 -0.00000 0.00000 0.00000 0.00000 1.86227 A43 2.01406 0.00000 0.00000 -0.00001 -0.00001 2.01405 A44 2.01232 -0.00000 0.00000 0.00000 0.00000 2.01232 A45 2.25583 0.00000 -0.00000 0.00001 0.00001 2.25584 D1 0.55264 -0.00000 0.00008 -0.00007 0.00000 0.55265 D2 -2.60047 0.00000 0.00010 -0.00000 0.00010 -2.60037 D3 2.72277 -0.00000 0.00008 -0.00008 -0.00000 2.72277 D4 -0.43034 0.00000 0.00010 -0.00001 0.00009 -0.43026 D5 -1.55881 0.00000 0.00010 -0.00006 0.00004 -1.55877 D6 1.57126 0.00000 0.00012 0.00001 0.00013 1.57139 D7 -0.96026 -0.00000 -0.00007 -0.00005 -0.00011 -0.96037 D8 1.16128 -0.00000 -0.00007 -0.00005 -0.00011 1.16116 D9 -3.07282 -0.00000 -0.00006 -0.00004 -0.00010 -3.07292 D10 -3.08943 -0.00000 -0.00006 -0.00004 -0.00011 -3.08954 D11 -0.96790 0.00000 -0.00006 -0.00004 -0.00010 -0.96801 D12 1.08119 -0.00000 -0.00006 -0.00003 -0.00009 1.08110 D13 1.12255 -0.00000 -0.00007 -0.00004 -0.00012 1.12243 D14 -3.03910 0.00000 -0.00007 -0.00004 -0.00012 -3.03922 D15 -0.99001 0.00000 -0.00007 -0.00003 -0.00010 -0.99011 D16 3.01147 0.00000 -0.00005 0.00012 0.00007 3.01154 D17 -0.09149 0.00000 -0.00006 0.00012 0.00006 -0.09143 D18 -0.11932 -0.00000 -0.00007 0.00005 -0.00002 -0.11934 D19 3.06090 -0.00000 -0.00008 0.00005 -0.00003 3.06087 D20 3.08848 -0.00000 -0.00001 -0.00005 -0.00006 3.08843 D21 -0.01385 -0.00000 -0.00000 -0.00004 -0.00005 -0.01390 D22 -0.09095 -0.00000 0.00000 -0.00005 -0.00005 -0.09099 D23 3.08990 -0.00000 0.00001 -0.00004 -0.00004 3.08987 D24 3.13770 0.00000 0.00002 0.00004 0.00006 3.13777 D25 0.03536 -0.00000 0.00002 -0.00003 -0.00001 0.03535 D26 0.03548 0.00000 0.00001 0.00004 0.00005 0.03553 D27 -3.06686 -0.00000 0.00001 -0.00003 -0.00002 -3.06689 D28 0.14357 0.00000 -0.00000 -0.00000 -0.00001 0.14356 D29 -1.93851 0.00000 0.00002 -0.00004 -0.00002 -1.93853 D30 2.45827 -0.00000 0.00002 -0.00004 -0.00002 2.45825 D31 -3.03719 0.00000 -0.00001 -0.00001 -0.00002 -3.03720 D32 1.16392 -0.00000 0.00001 -0.00004 -0.00003 1.16389 D33 -0.72249 -0.00000 0.00001 -0.00004 -0.00003 -0.72251 D34 -0.14632 0.00000 -0.00000 0.00006 0.00006 -0.14626 D35 3.02846 0.00000 0.00000 0.00003 0.00004 3.02850 D36 1.92754 0.00000 -0.00003 0.00010 0.00007 1.92761 D37 -1.18086 0.00000 -0.00002 0.00007 0.00005 -1.18081 D38 -2.46224 0.00000 -0.00003 0.00010 0.00007 -2.46217 D39 0.71255 0.00000 -0.00002 0.00007 0.00005 0.71259 D40 0.43360 -0.00000 -0.00009 -0.00001 -0.00011 0.43349 D41 -2.75103 0.00000 -0.00010 0.00007 -0.00003 -2.75106 D42 2.78449 -0.00000 -0.00007 -0.00003 -0.00010 2.78439 D43 -0.40014 0.00000 -0.00008 0.00005 -0.00003 -0.40017 D44 -1.52431 -0.00000 -0.00009 -0.00002 -0.00011 -1.52441 D45 1.57425 0.00000 -0.00009 0.00006 -0.00003 1.57422 D46 0.09790 -0.00000 0.00001 -0.00007 -0.00006 0.09784 D47 -3.09276 -0.00000 -0.00000 -0.00005 -0.00005 -3.09281 D48 -3.07827 -0.00000 0.00000 -0.00004 -0.00003 -3.07830 D49 0.01426 -0.00000 -0.00001 -0.00002 -0.00003 0.01423 D50 -0.03973 0.00000 -0.00001 0.00001 -0.00000 -0.03973 D51 3.06237 0.00000 -0.00001 0.00009 0.00007 3.06245 D52 -3.13292 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D53 -0.03082 0.00000 0.00000 0.00007 0.00007 -0.03075 D54 -0.44791 -0.00000 -0.00000 -0.00009 -0.00009 -0.44800 D55 -2.66042 0.00000 0.00000 -0.00008 -0.00008 -2.66050 D56 1.65071 -0.00000 -0.00001 -0.00014 -0.00015 1.65056 D57 2.73283 -0.00000 -0.00000 -0.00016 -0.00017 2.73266 D58 0.52032 -0.00000 0.00000 -0.00016 -0.00015 0.52017 D59 -1.45174 -0.00000 -0.00001 -0.00021 -0.00022 -1.45196 D60 0.91171 0.00000 0.00003 0.00013 0.00016 0.91187 D61 -1.21823 0.00000 0.00003 0.00014 0.00016 -1.21807 D62 3.03616 0.00000 0.00002 0.00012 0.00015 3.03631 D63 3.10249 0.00000 0.00002 0.00012 0.00014 3.10264 D64 0.97255 0.00000 0.00002 0.00013 0.00015 0.97270 D65 -1.05625 -0.00000 0.00002 0.00011 0.00013 -1.05611 D66 -1.15299 0.00000 0.00003 0.00015 0.00018 -1.15281 D67 3.00025 0.00000 0.00003 0.00016 0.00018 3.00043 D68 0.97145 0.00000 0.00002 0.00015 0.00017 0.97162 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000398 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-3.220200D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5128 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5354 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,24) 1.1014 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5265 -DE/DX = 0.0 ! ! R6 R(2,22) 1.2109 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3685 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4311 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4712 -DE/DX = 0.0 ! ! R10 R(4,21) 1.0875 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4769 -DE/DX = 0.0 ! ! R12 R(5,17) 1.1101 -DE/DX = 0.0 ! ! R13 R(5,18) 1.5907 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3621 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0855 -DE/DX = 0.0 ! ! R16 R(7,8) 1.4287 -DE/DX = 0.0 ! ! R17 R(7,15) 1.0859 -DE/DX = 0.0 ! ! R18 R(8,9) 1.491 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5389 -DE/DX = 0.0 ! ! R20 R(9,13) 1.0965 -DE/DX = 0.0 ! ! R21 R(9,14) 1.1069 -DE/DX = 0.0 ! ! R22 R(10,11) 1.0966 -DE/DX = 0.0 ! ! R23 R(10,12) 1.0932 -DE/DX = 0.0 ! ! R24 R(18,19) 1.2112 -DE/DX = 0.0 ! ! R25 R(18,20) 1.2124 -DE/DX = 0.0 ! ! A1 A(2,1,10) 112.1569 -DE/DX = 0.0 ! ! A2 A(2,1,23) 108.1204 -DE/DX = 0.0 ! ! A3 A(2,1,24) 107.2584 -DE/DX = 0.0 ! ! A4 A(10,1,23) 112.2856 -DE/DX = 0.0 ! ! A5 A(10,1,24) 110.0803 -DE/DX = 0.0 ! ! A6 A(23,1,24) 106.6638 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6508 -DE/DX = 0.0 ! ! A8 A(1,2,22) 124.6644 -DE/DX = 0.0 ! ! A9 A(3,2,22) 118.6816 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.0351 -DE/DX = 0.0 ! ! A11 A(2,3,8) 121.9583 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.9696 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.0376 -DE/DX = 0.0 ! ! A14 A(3,4,21) 119.5819 -DE/DX = 0.0 ! ! A15 A(5,4,21) 119.3427 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.8395 -DE/DX = 0.0 ! ! A17 A(4,5,17) 106.1868 -DE/DX = 0.0 ! ! A18 A(4,5,18) 112.6909 -DE/DX = 0.0 ! ! A19 A(6,5,17) 107.0627 -DE/DX = 0.0 ! ! A20 A(6,5,18) 112.5373 -DE/DX = 0.0 ! ! A21 A(17,5,18) 99.6412 -DE/DX = 0.0 ! ! A22 A(5,6,7) 120.3071 -DE/DX = 0.0 ! ! A23 A(5,6,16) 117.7945 -DE/DX = 0.0 ! ! A24 A(7,6,16) 121.8701 -DE/DX = 0.0 ! ! A25 A(6,7,8) 120.9067 -DE/DX = 0.0 ! ! A26 A(6,7,15) 120.2046 -DE/DX = 0.0 ! ! A27 A(8,7,15) 118.8303 -DE/DX = 0.0 ! ! A28 A(3,8,7) 120.363 -DE/DX = 0.0 ! ! A29 A(3,8,9) 119.5016 -DE/DX = 0.0 ! ! A30 A(7,8,9) 120.0971 -DE/DX = 0.0 ! ! A31 A(8,9,10) 113.6806 -DE/DX = 0.0 ! ! A32 A(8,9,13) 109.8974 -DE/DX = 0.0 ! ! A33 A(8,9,14) 106.0147 -DE/DX = 0.0 ! ! A34 A(10,9,13) 112.2562 -DE/DX = 0.0 ! ! A35 A(10,9,14) 109.4232 -DE/DX = 0.0 ! ! A36 A(13,9,14) 105.0176 -DE/DX = 0.0 ! ! A37 A(1,10,9) 111.509 -DE/DX = 0.0 ! ! A38 A(1,10,11) 110.1488 -DE/DX = 0.0 ! ! A39 A(1,10,12) 110.1052 -DE/DX = 0.0 ! ! A40 A(9,10,11) 109.3161 -DE/DX = 0.0 ! ! A41 A(9,10,12) 108.9337 -DE/DX = 0.0 ! ! A42 A(11,10,12) 106.7 -DE/DX = 0.0 ! ! A43 A(5,18,19) 115.3971 -DE/DX = 0.0 ! ! A44 A(5,18,20) 115.2974 -DE/DX = 0.0 ! ! A45 A(19,18,20) 129.2495 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 31.6642 -DE/DX = 0.0 ! ! D2 D(10,1,2,22) -148.9958 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 156.0031 -DE/DX = 0.0 ! ! D4 D(23,1,2,22) -24.6569 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) -89.3132 -DE/DX = 0.0 ! ! D6 D(24,1,2,22) 90.0268 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) -55.0186 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 66.5362 -DE/DX = 0.0 ! ! D9 D(2,1,10,12) -176.0596 -DE/DX = 0.0 ! ! D10 D(23,1,10,9) -177.0115 -DE/DX = 0.0 ! ! D11 D(23,1,10,11) -55.4567 -DE/DX = 0.0 ! ! D12 D(23,1,10,12) 61.9475 -DE/DX = 0.0 ! ! D13 D(24,1,10,9) 64.3174 -DE/DX = 0.0 ! ! D14 D(24,1,10,11) -174.1278 -DE/DX = 0.0 ! ! D15 D(24,1,10,12) -56.7235 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 172.5445 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -5.2419 -DE/DX = 0.0 ! ! D18 D(22,2,3,4) -6.8367 -DE/DX = 0.0 ! ! D19 D(22,2,3,8) 175.3769 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 176.9571 -DE/DX = 0.0 ! ! D21 D(2,3,4,21) -0.7936 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -5.2108 -DE/DX = 0.0 ! ! D23 D(8,3,4,21) 177.0385 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) 179.7772 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 2.0262 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 2.0327 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) -175.7184 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 8.226 -DE/DX = 0.0 ! ! D29 D(3,4,5,17) -111.0685 -DE/DX = 0.0 ! ! D30 D(3,4,5,18) 140.8486 -DE/DX = 0.0 ! ! D31 D(21,4,5,6) -174.018 -DE/DX = 0.0 ! ! D32 D(21,4,5,17) 66.6875 -DE/DX = 0.0 ! ! D33 D(21,4,5,18) -41.3954 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) -8.3837 -DE/DX = 0.0 ! ! D35 D(4,5,6,16) 173.518 -DE/DX = 0.0 ! ! D36 D(17,5,6,7) 110.44 -DE/DX = 0.0 ! ! D37 D(17,5,6,16) -67.6583 -DE/DX = 0.0 ! ! D38 D(18,5,6,7) -141.0758 -DE/DX = 0.0 ! ! D39 D(18,5,6,16) 40.8259 -DE/DX = 0.0 ! ! D40 D(4,5,18,19) 24.8435 -DE/DX = 0.0 ! ! D41 D(4,5,18,20) -157.6224 -DE/DX = 0.0 ! ! D42 D(6,5,18,19) 159.5395 -DE/DX = 0.0 ! ! D43 D(6,5,18,20) -22.9265 -DE/DX = 0.0 ! ! D44 D(17,5,18,19) -87.3363 -DE/DX = 0.0 ! ! D45 D(17,5,18,20) 90.1978 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) 5.6091 -DE/DX = 0.0 ! ! D47 D(5,6,7,15) -177.202 -DE/DX = 0.0 ! ! D48 D(16,6,7,8) -176.3718 -DE/DX = 0.0 ! ! D49 D(16,6,7,15) 0.817 -DE/DX = 0.0 ! ! D50 D(6,7,8,3) -2.2766 -DE/DX = 0.0 ! ! D51 D(6,7,8,9) 175.461 -DE/DX = 0.0 ! ! D52 D(15,7,8,3) -179.5034 -DE/DX = 0.0 ! ! D53 D(15,7,8,9) -1.7658 -DE/DX = 0.0 ! ! D54 D(3,8,9,10) -25.6635 -DE/DX = 0.0 ! ! D55 D(3,8,9,13) -152.4306 -DE/DX = 0.0 ! ! D56 D(3,8,9,14) 94.5788 -DE/DX = 0.0 ! ! D57 D(7,8,9,10) 156.5794 -DE/DX = 0.0 ! ! D58 D(7,8,9,13) 29.8123 -DE/DX = 0.0 ! ! D59 D(7,8,9,14) -83.1783 -DE/DX = 0.0 ! ! D60 D(8,9,10,1) 52.2373 -DE/DX = 0.0 ! ! D61 D(8,9,10,11) -69.7994 -DE/DX = 0.0 ! ! D62 D(8,9,10,12) 173.9591 -DE/DX = 0.0 ! ! D63 D(13,9,10,1) 177.7597 -DE/DX = 0.0 ! ! D64 D(13,9,10,11) 55.723 -DE/DX = 0.0 ! ! D65 D(13,9,10,12) -60.5185 -DE/DX = 0.0 ! ! D66 D(14,9,10,1) -66.0617 -DE/DX = 0.0 ! ! D67 D(14,9,10,11) 171.9017 -DE/DX = 0.0 ! ! D68 D(14,9,10,12) 55.6601 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025714 0.145254 0.029476 2 6 0 -0.134161 0.051529 1.535481 3 6 0 1.177540 0.011773 2.315272 4 6 0 1.116661 0.084089 3.680544 5 6 0 2.334172 -0.015100 4.500456 6 6 0 3.624514 -0.006275 3.781959 7 6 0 3.654676 -0.081668 2.422282 8 6 0 2.447546 -0.050660 1.658613 9 6 0 2.505529 -0.032343 0.168886 10 6 0 1.227777 -0.561547 -0.505933 11 1 0 1.151402 -1.642862 -0.340482 12 1 0 1.309908 -0.414035 -1.586033 13 1 0 3.404872 -0.556305 -0.176046 14 1 0 2.662123 1.025285 -0.117643 15 1 0 4.604995 -0.120799 1.898236 16 1 0 4.533442 0.029839 4.374276 17 1 0 2.267237 -0.984160 5.037922 18 7 0 2.320730 0.979494 5.741785 19 8 0 1.222336 1.312316 6.128918 20 8 0 3.410555 1.258619 6.193848 21 1 0 0.150550 0.180028 4.170532 22 8 0 -1.176954 0.018365 2.150183 23 1 0 -0.945463 -0.257311 -0.403386 24 1 0 0.003552 1.215213 -0.230064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512811 0.000000 3 C 2.586600 1.526503 0.000000 4 C 3.826102 2.483326 1.368541 0.000000 5 C 5.058106 3.858521 2.472560 1.471200 0.000000 6 C 5.237199 4.379228 2.852924 2.511529 1.476922 7 C 4.395713 3.893513 2.481207 2.837644 2.463122 8 C 2.968078 2.586661 1.431088 2.424380 2.844326 9 C 2.541293 2.973648 2.524376 3.778129 4.334993 10 C 1.535405 2.529448 2.879308 4.237426 5.156224 11 H 2.172518 2.835996 3.129142 4.376325 5.242446 12 H 2.169461 3.470726 3.926705 5.293610 6.184951 13 H 3.507613 3.977882 3.389747 4.529824 4.827937 14 H 2.832061 3.391198 3.024940 4.207199 4.745186 15 H 5.000652 4.756142 3.455278 3.922637 3.455338 16 H 6.298930 5.463126 3.937246 3.486919 2.203346 17 H 5.622965 4.371093 3.097119 2.075442 1.110148 18 N 6.231551 4.957882 3.739567 2.549558 1.590690 19 O 6.334260 4.952708 4.029555 2.741212 2.376994 20 O 7.144719 5.976826 4.645894 3.599745 2.376664 21 H 4.144951 2.653500 2.127207 1.087503 2.217010 22 O 2.416372 1.210940 2.360283 2.758077 4.225270 23 H 1.093328 2.124336 3.459863 4.587744 5.904434 24 H 1.101376 2.119026 3.050450 4.220344 5.415097 6 7 8 9 10 6 C 0.000000 7 C 1.362099 0.000000 8 C 2.428131 1.428746 0.000000 9 C 3.782473 2.529974 1.490968 0.000000 10 C 4.943550 3.833350 2.536553 1.538859 0.000000 11 H 5.078309 4.041853 2.865568 2.164922 1.096563 12 H 5.859949 4.655641 3.457454 2.157530 1.093216 13 H 4.002071 2.653110 2.130287 1.096509 2.201953 14 H 4.146951 2.943081 2.087771 1.106887 2.173972 15 H 2.126704 1.085938 2.171849 2.721440 4.168920 16 H 1.085493 2.143582 3.425240 4.669219 5.923985 17 H 2.091866 3.095328 3.510508 4.966916 5.656272 18 N 2.551962 3.731565 4.213026 5.667025 6.527123 19 O 3.607957 4.647431 4.831404 6.243130 6.894391 20 O 2.731839 4.010071 4.817671 6.227826 7.277677 21 H 3.500589 3.924763 3.411619 4.648032 4.855891 22 O 5.071231 4.840319 3.658333 4.181960 3.629598 23 H 6.202001 5.401531 3.975809 3.505346 2.196826 24 H 5.540732 4.695481 3.338059 2.824083 2.175248 11 12 13 14 15 11 H 0.000000 12 H 1.756854 0.000000 13 H 2.507145 2.529264 0.000000 14 H 3.074239 2.460955 1.748289 0.000000 15 H 4.388148 4.804552 2.435694 3.025232 0.000000 16 H 6.038632 6.790690 4.724687 4.966898 2.481649 17 H 5.532288 6.717016 5.353759 5.547401 4.008508 18 N 6.725924 7.527323 6.209248 5.869543 4.604496 19 O 7.112752 7.906226 6.928764 6.416766 5.603113 20 O 7.497989 8.230251 6.623407 6.359993 4.667093 21 H 4.967281 5.902124 5.479557 5.040923 5.009582 22 O 3.792668 4.508965 5.170562 4.571152 5.789109 23 H 2.514071 2.551453 4.366520 3.839450 6.010299 24 H 3.081938 2.489913 3.835384 2.667716 5.242887 16 17 18 19 20 16 H 0.000000 17 H 2.569885 0.000000 18 N 2.769119 2.086677 0.000000 19 O 3.960674 2.748798 1.211244 0.000000 20 O 2.466093 2.770089 1.212431 2.189841 0.000000 21 H 4.390196 2.566722 2.796009 2.503213 3.985574 22 O 6.128241 4.605056 5.104621 4.822989 6.239766 23 H 7.275089 6.360628 7.068298 7.059325 8.049623 24 H 6.566960 6.141106 6.409981 6.475454 7.271602 21 22 23 24 21 H 0.000000 22 O 2.422851 0.000000 23 H 4.723689 2.578818 0.000000 24 H 4.523103 2.914038 1.760397 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 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 3.169649 0.778190 0.394014 2 6 0 1.816511 1.319170 -0.012132 3 6 0 0.682808 0.304589 -0.136856 4 6 0 -0.583566 0.777972 -0.349249 5 6 0 -1.714425 -0.142377 -0.545569 6 6 0 -1.453234 -1.577961 -0.317148 7 6 0 -0.181842 -2.020939 -0.110638 8 6 0 0.905394 -1.101629 0.008122 9 6 0 2.272641 -1.598781 0.334407 10 6 0 3.398609 -0.651666 -0.116435 11 1 0 3.460098 -0.656579 -1.211261 12 1 0 4.353470 -1.034377 0.253557 13 1 0 2.403348 -2.614939 -0.056324 14 1 0 2.302917 -1.708747 1.435401 15 1 0 0.013838 -3.082044 0.011954 16 1 0 -2.298552 -2.258048 -0.352009 17 1 0 -2.022616 -0.032119 -1.606366 18 7 0 -3.043668 0.357090 0.171327 19 8 0 -3.117048 1.552009 0.355431 20 8 0 -3.858370 -0.507736 0.412841 21 1 0 -0.752581 1.850529 -0.410242 22 8 0 1.578303 2.486448 -0.229143 23 1 0 3.934674 1.473182 0.037518 24 1 0 3.212747 0.798332 1.494362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3807480 0.4567714 0.3551265 ********************************************************************** 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.36392 -19.36390 -19.30259 -14.75327 -10.45497 Alpha occ. eigenvalues -- -10.45360 -10.44195 -10.43299 -10.43221 -10.40708 Alpha occ. eigenvalues -- -10.40689 -10.37750 -10.35150 -10.34435 -1.40835 Alpha occ. eigenvalues -- -1.24405 -1.20478 -1.08744 -1.01971 -0.97791 Alpha occ. eigenvalues -- -0.95459 -0.90648 -0.85637 -0.82167 -0.79614 Alpha occ. eigenvalues -- -0.78001 -0.73858 -0.72492 -0.70375 -0.69218 Alpha occ. eigenvalues -- -0.67980 -0.67122 -0.65248 -0.64537 -0.62296 Alpha occ. eigenvalues -- -0.60998 -0.59583 -0.58811 -0.58139 -0.56975 Alpha occ. eigenvalues -- -0.56036 -0.52372 -0.51281 -0.50404 -0.49949 Alpha occ. eigenvalues -- -0.48643 -0.47717 -0.46898 -0.46270 -0.41069 Alpha virt. eigenvalues -- -0.32097 -0.23724 -0.22898 -0.16666 -0.10790 Alpha virt. eigenvalues -- -0.08652 -0.05635 -0.04626 -0.03073 -0.01784 Alpha virt. eigenvalues -- -0.00993 -0.00330 0.00554 0.01405 0.02014 Alpha virt. eigenvalues -- 0.03270 0.03522 0.04044 0.06069 0.07234 Alpha virt. eigenvalues -- 0.09959 0.10834 0.12095 0.12890 0.15062 Alpha virt. eigenvalues -- 0.19389 0.20638 0.24398 0.27315 0.28952 Alpha virt. eigenvalues -- 0.31082 0.32233 0.33600 0.34807 0.36582 Alpha virt. eigenvalues -- 0.37132 0.38151 0.39529 0.40329 0.41159 Alpha virt. eigenvalues -- 0.41944 0.42517 0.44604 0.45904 0.47871 Alpha virt. eigenvalues -- 0.48262 0.50540 0.51249 0.53919 0.55416 Alpha virt. eigenvalues -- 0.56436 0.57458 0.59063 0.60659 0.62050 Alpha virt. eigenvalues -- 0.63198 0.64127 0.64566 0.66357 0.67252 Alpha virt. eigenvalues -- 0.67870 0.68843 0.69437 0.71777 0.72603 Alpha virt. eigenvalues -- 0.73780 0.76186 0.76636 0.77703 0.78480 Alpha virt. eigenvalues -- 0.79587 0.80083 0.82499 0.82986 0.84270 Alpha virt. eigenvalues -- 0.85493 0.88441 0.89932 0.91226 0.92253 Alpha virt. eigenvalues -- 0.95185 0.96264 0.98456 0.99872 1.03692 Alpha virt. eigenvalues -- 1.10060 1.11382 1.12512 1.16421 1.19995 Alpha virt. eigenvalues -- 1.21421 1.22446 1.24848 1.25479 1.27779 Alpha virt. eigenvalues -- 1.28685 1.30776 1.34128 1.35121 1.45229 Alpha virt. eigenvalues -- 1.46494 1.48329 1.48869 1.50503 1.54461 Alpha virt. eigenvalues -- 1.54708 1.56342 1.57561 1.59866 1.62353 Alpha virt. eigenvalues -- 1.63296 1.63974 1.65179 1.66624 1.68299 Alpha virt. eigenvalues -- 1.70925 1.73175 1.74096 1.76083 1.77833 Alpha virt. eigenvalues -- 1.78218 1.79002 1.81151 1.82094 1.85095 Alpha virt. eigenvalues -- 1.86817 1.87443 1.88289 1.92076 1.94018 Alpha virt. eigenvalues -- 1.97388 1.98920 2.00363 2.01852 2.03321 Alpha virt. eigenvalues -- 2.10284 2.10528 2.12934 2.14252 2.19336 Alpha virt. eigenvalues -- 2.22185 2.23694 2.24339 2.27820 2.31439 Alpha virt. eigenvalues -- 2.33531 2.36592 2.39124 2.41523 2.42680 Alpha virt. eigenvalues -- 2.47011 2.49003 2.50617 2.52819 2.55506 Alpha virt. eigenvalues -- 2.58977 2.61892 2.66118 2.70609 2.73678 Alpha virt. eigenvalues -- 2.73915 2.81581 2.84329 2.90172 2.97456 Alpha virt. eigenvalues -- 3.13607 3.49932 3.65800 3.73304 3.80949 Alpha virt. eigenvalues -- 3.87672 3.94476 3.98225 4.02395 4.12335 Alpha virt. eigenvalues -- 4.15864 4.24229 4.33185 4.41321 4.55464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.305595 0.340230 -0.122830 0.011251 -0.000127 -0.000004 2 C 0.340230 4.546320 0.234227 -0.039349 0.005885 -0.000500 3 C -0.122830 0.234227 5.205250 0.431898 -0.022118 -0.022446 4 C 0.011251 -0.039349 0.431898 5.214048 0.278813 -0.049781 5 C -0.000127 0.005885 -0.022118 0.278813 5.436454 0.333425 6 C -0.000004 -0.000500 -0.022446 -0.049781 0.333425 4.983786 7 C -0.000270 0.004631 -0.032607 -0.032451 -0.027569 0.518406 8 C -0.015553 -0.018304 0.430689 -0.049755 -0.035150 -0.003439 9 C -0.037908 -0.021107 -0.051215 0.008579 0.000004 0.006284 10 C 0.312819 -0.026094 0.003006 -0.000572 -0.000013 -0.000171 11 H -0.039086 -0.001939 0.000438 -0.000252 0.000003 -0.000005 12 H -0.024145 0.002663 0.000181 0.000018 0.000000 0.000002 13 H 0.003538 0.000196 0.003277 -0.000148 -0.000021 0.000383 14 H -0.002896 0.000480 -0.001972 -0.000606 0.000056 -0.000517 15 H 0.000011 -0.000026 0.004234 -0.000209 0.004568 -0.039252 16 H 0.000000 0.000004 0.000315 0.003189 -0.034707 0.354455 17 H 0.000003 -0.000150 -0.002876 -0.017781 0.334828 -0.020833 18 N 0.000000 -0.000021 0.001019 -0.028302 0.160659 -0.025734 19 O -0.000000 -0.000027 0.001626 0.009691 -0.108895 0.003903 20 O -0.000000 0.000000 0.000055 0.003910 -0.106740 0.008556 21 H 0.000790 -0.005703 -0.029590 0.341030 -0.032338 0.002725 22 O -0.073377 0.580609 -0.094197 0.004180 0.000915 -0.000012 23 H 0.357826 -0.021364 0.005278 -0.000157 0.000001 -0.000000 24 H 0.360177 -0.027219 0.002465 -0.000501 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.000270 -0.015553 -0.037908 0.312819 -0.039086 -0.024145 2 C 0.004631 -0.018304 -0.021107 -0.026094 -0.001939 0.002663 3 C -0.032607 0.430689 -0.051215 0.003006 0.000438 0.000181 4 C -0.032451 -0.049755 0.008579 -0.000572 -0.000252 0.000018 5 C -0.027569 -0.035150 0.000004 -0.000013 0.000003 0.000000 6 C 0.518406 -0.003439 0.006284 -0.000171 -0.000005 0.000002 7 C 4.966586 0.450656 -0.063595 0.003605 0.000088 -0.000123 8 C 0.450656 4.832926 0.358519 -0.032266 -0.003100 0.003805 9 C -0.063595 0.358519 5.208610 0.333247 -0.041599 -0.026610 10 C 0.003605 -0.032266 0.333247 5.064222 0.385600 0.377037 11 H 0.000088 -0.003100 -0.041599 0.385600 0.534470 -0.027895 12 H -0.000123 0.003805 -0.026610 0.377037 -0.027895 0.502088 13 H -0.003066 -0.034981 0.370107 -0.027917 -0.002597 -0.001494 14 H -0.001087 -0.024505 0.349695 -0.028342 0.004421 -0.005066 15 H 0.373050 -0.039138 -0.005700 0.000128 0.000000 -0.000002 16 H -0.019781 0.002853 -0.000109 0.000001 0.000000 -0.000000 17 H -0.001883 0.000817 0.000016 0.000000 -0.000001 -0.000000 18 N 0.001518 -0.000151 0.000003 -0.000000 0.000000 0.000000 19 O 0.000015 0.000025 0.000000 0.000000 -0.000000 -0.000000 20 O 0.001141 -0.000004 -0.000000 -0.000000 -0.000000 -0.000000 21 H 0.000058 0.004386 -0.000115 -0.000028 -0.000004 0.000000 22 O -0.000057 0.004084 0.000107 0.002231 0.000110 -0.000048 23 H 0.000007 0.000114 0.003592 -0.025281 -0.002497 -0.001884 24 H -0.000006 -0.000150 -0.002730 -0.037082 0.004545 -0.004704 13 14 15 16 17 18 1 C 0.003538 -0.002896 0.000011 0.000000 0.000003 0.000000 2 C 0.000196 0.000480 -0.000026 0.000004 -0.000150 -0.000021 3 C 0.003277 -0.001972 0.004234 0.000315 -0.002876 0.001019 4 C -0.000148 -0.000606 -0.000209 0.003189 -0.017781 -0.028302 5 C -0.000021 0.000056 0.004568 -0.034707 0.334828 0.160659 6 C 0.000383 -0.000517 -0.039252 0.354455 -0.020833 -0.025734 7 C -0.003066 -0.001087 0.373050 -0.019781 -0.001883 0.001518 8 C -0.034981 -0.024505 -0.039138 0.002853 0.000817 -0.000151 9 C 0.370107 0.349695 -0.005700 -0.000109 0.000016 0.000003 10 C -0.027917 -0.028342 0.000128 0.000001 0.000000 -0.000000 11 H -0.002597 0.004421 0.000000 0.000000 -0.000001 0.000000 12 H -0.001494 -0.005066 -0.000002 -0.000000 -0.000000 0.000000 13 H 0.493248 -0.021703 0.003688 -0.000003 0.000002 -0.000000 14 H -0.021703 0.492409 0.000576 0.000001 -0.000002 0.000001 15 H 0.003688 0.000576 0.483036 -0.003854 -0.000138 -0.000028 16 H -0.000003 0.000001 -0.003854 0.433632 -0.000197 -0.003729 17 H 0.000002 -0.000002 -0.000138 -0.000197 0.423468 -0.022189 18 N -0.000000 0.000001 -0.000028 -0.003729 -0.022189 5.810014 19 O 0.000000 -0.000000 0.000001 0.000112 -0.001011 0.300253 20 O 0.000000 -0.000000 0.000003 0.010684 -0.000963 0.300468 21 H 0.000002 -0.000001 0.000010 -0.000073 -0.000209 -0.002832 22 O 0.000002 -0.000003 0.000000 -0.000000 0.000000 0.000001 23 H -0.000094 0.000003 -0.000000 0.000000 0.000000 -0.000000 24 H 0.000003 0.004058 -0.000001 -0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000000 0.000790 -0.073377 0.357826 0.360177 2 C -0.000027 0.000000 -0.005703 0.580609 -0.021364 -0.027219 3 C 0.001626 0.000055 -0.029590 -0.094197 0.005278 0.002465 4 C 0.009691 0.003910 0.341030 0.004180 -0.000157 -0.000501 5 C -0.108895 -0.106740 -0.032338 0.000915 0.000001 0.000000 6 C 0.003903 0.008556 0.002725 -0.000012 -0.000000 -0.000000 7 C 0.000015 0.001141 0.000058 -0.000057 0.000007 -0.000006 8 C 0.000025 -0.000004 0.004386 0.004084 0.000114 -0.000150 9 C 0.000000 -0.000000 -0.000115 0.000107 0.003592 -0.002730 10 C 0.000000 -0.000000 -0.000028 0.002231 -0.025281 -0.037082 11 H -0.000000 -0.000000 -0.000004 0.000110 -0.002497 0.004545 12 H -0.000000 -0.000000 0.000000 -0.000048 -0.001884 -0.004704 13 H 0.000000 0.000000 0.000002 0.000002 -0.000094 0.000003 14 H -0.000000 -0.000000 -0.000001 -0.000003 0.000003 0.004058 15 H 0.000001 0.000003 0.000010 0.000000 -0.000000 -0.000001 16 H 0.000112 0.010684 -0.000073 -0.000000 0.000000 -0.000000 17 H -0.001011 -0.000963 -0.000209 0.000000 0.000000 -0.000000 18 N 0.300253 0.300468 -0.002832 0.000001 -0.000000 0.000000 19 O 8.160689 -0.085220 0.010006 0.000001 0.000000 -0.000000 20 O -0.085220 8.166200 0.000102 -0.000000 0.000000 -0.000000 21 H 0.010006 0.000102 0.419889 0.018848 -0.000014 -0.000030 22 O 0.000001 -0.000000 0.018848 7.953992 0.001881 -0.000232 23 H 0.000000 0.000000 -0.000014 0.001881 0.474788 -0.017729 24 H -0.000000 -0.000000 -0.000030 -0.000232 -0.017729 0.512458 Mulliken charges: 1 1 C -0.376044 2 C 0.446557 3 C 0.055891 4 C -0.086745 5 C -0.187934 6 C -0.049231 7 C -0.137265 8 C 0.167623 9 C -0.388074 10 C -0.304131 11 H 0.189298 12 H 0.206175 13 H 0.217577 14 H 0.235001 15 H 0.219041 16 H 0.257205 17 H 0.309100 18 N 0.509050 19 O -0.291168 20 O -0.298192 21 H 0.273090 22 O -0.399035 23 H 0.225530 24 H 0.206679 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056166 2 C 0.446557 3 C 0.055891 4 C 0.186345 5 C 0.121166 6 C 0.207973 7 C 0.081776 8 C 0.167623 9 C 0.064504 10 C 0.091342 18 N 0.509050 19 O -0.291168 20 O -0.298192 22 O -0.399035 Electronic spatial extent (au): = 2945.8392 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8419 Y= -5.8179 Z= -1.2287 Tot= 6.5905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.3004 YY= -70.4876 ZZ= -72.4092 XY= -2.5881 XZ= 8.3551 YZ= 0.0343 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.0987 YY= -4.0885 ZZ= -6.0101 XY= -2.5881 XZ= 8.3551 YZ= 0.0343 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.0945 YYY= -39.5494 ZZZ= 1.4565 XYY= -8.8813 XXY= -12.6511 XXZ= -8.1821 XZZ= -8.3828 YZZ= 4.9449 YYZ= 1.8471 XYZ= -0.0261 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2444.2261 YYYY= -844.8510 ZZZZ= -126.8290 XXXY= 4.0433 XXXZ= 57.3721 YYYX= -24.6004 YYYZ= 2.4793 ZZZX= 4.0657 ZZZY= -3.1802 XXYY= -559.3264 XXZZ= -426.2092 YYZZ= -170.6979 XXYZ= -1.2802 YYXZ= 10.6311 ZZXY= -2.6324 N-N= 8.644137381575D+02 E-N=-3.265704511553D+03 KE= 6.609743487617D+02 B after Tr= 0.037015 0.080429 0.017565 Rot= 0.999872 0.000234 0.002151 0.015864 Ang= 1.83 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 C,8,B8,3,A7,4,D6,0 C,1,B9,2,A8,3,D7,0 H,10,B10,1,A9,2,D8,0 H,10,B11,1,A10,2,D9,0 H,9,B12,10,A11,1,D10,0 H,9,B13,10,A12,1,D11,0 H,7,B14,8,A13,3,D12,0 H,6,B15,5,A14,4,D13,0 H,5,B16,6,A15,7,D14,0 N,5,B17,6,A16,7,D15,0 O,18,B18,5,A17,6,D16,0 O,18,B19,5,A18,6,D17,0 H,4,B20,5,A19,6,D18,0 O,2,B21,3,A20,4,D19,0 H,1,B22,2,A21,3,D20,0 H,1,B23,2,A22,3,D21,0 Variables: B1=1.51281087 B2=1.52650337 B3=1.36854088 B4=1.47119971 B5=1.47692184 B6=1.36209904 B7=1.43108803 B8=1.49096795 B9=1.53540548 B10=1.09656298 B11=1.09321594 B12=1.09650901 B13=1.10688659 B14=1.08593832 B15=1.08549321 B16=1.11014778 B17=1.59068983 B18=1.2112441 B19=1.21243144 B20=1.08750311 B21=1.21093987 B22=1.09332812 B23=1.10137559 A1=116.65079372 A2=118.03512686 A3=121.03762193 A4=116.83951467 A5=120.30706213 A6=119.9695621 A7=119.50156035 A8=112.1568535 A9=110.14883821 A10=110.10516149 A11=112.2561561 A12=109.42319307 A13=118.83031702 A14=117.79447209 A15=107.06272179 A16=112.53726734 A17=115.39707071 A18=115.29741075 A19=119.34272233 A20=118.68162564 A21=108.12044057 A22=107.25843978 D1=172.54448823 D2=176.9571209 D3=8.22598563 D4=-8.38374692 D5=-5.21082504 D6=-175.71835837 D7=31.66418006 D8=66.53619689 D9=-176.05957757 D10=177.75969954 D11=-66.06166566 D12=-179.50336486 D13=173.51797565 D14=110.44002585 D15=-141.07582498 D16=159.5394512 D17=-22.92645723 D18=-174.01799702 D19=-6.83672517 D20=156.00308954 D21=-89.31315852 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C10H10N1O3(1+)\BESSELMAN\10- Feb-2021\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C10H10O3N(+1 ) meta-arenium 2\\1,1\C,-0.0257142648,0.145254233,0.0294762013\C,-0.13 41607604,0.051529436,1.5354814263\C,1.1775400593,0.0117734954,2.315271 7643\C,1.1166605236,0.084089062,3.680543998\C,2.3341719246,-0.01509962 09,4.5004562938\C,3.6245135156,-0.0062747556,3.7819586717\C,3.65467634 22,-0.081667697,2.4222822748\C,2.4475457498,-0.050660032,1.6586131495\ C,2.5055290364,-0.0323429962,0.1688857061\C,1.2277766266,-0.5615469043 ,-0.5059327334\H,1.1514021217,-1.6428624932,-0.34048216\H,1.3099081322 ,-0.4140354884,-1.5860326799\H,3.4048723145,-0.5563047245,-0.176045843 9\H,2.6621227617,1.0252854317,-0.1176425508\H,4.6049954746,-0.12079880 91,1.8982361491\H,4.5334423651,0.0298393781,4.3742758295\H,2.267236732 3,-0.9841599355,5.0379224507\N,2.3207299409,0.979494275,5.741784789\O, 1.2223356352,1.312316233,6.1289175419\O,3.4105549986,1.2586185121,6.19 384783\H,0.1505495546,0.1800279564,4.1705321051\O,-1.1769535657,0.0183 645625,2.1501834971\H,-0.9454629536,-0.2573110789,-0.4033862508\H,0.00 35521925,1.2152125014,-0.2300637174\\Version=ES64L-G16RevC.01\State=1- A\HF=-667.1054138\RMSD=4.427e-09\RMSF=5.221e-06\Dipole=1.7883119,-0.93 85506,-1.626101\Quadrupole=-3.3678917,-6.1384622,9.5063539,-1.7411632, 1.6811001,-3.0860675\PG=C01 [X(C10H10N1O3)]\\@ The archive entry for this job was punched. BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 2 hours 17 minutes 11.6 seconds. Elapsed time: 0 days 0 hours 11 minutes 31.1 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 10 10:52:10 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-13362/572033/Gau-28454.chk" ---------------------------- C10H10O3N(+1) meta-arenium 2 ---------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0257142648,0.145254233,0.0294762013 C,0,-0.1341607604,0.051529436,1.5354814263 C,0,1.1775400593,0.0117734954,2.3152717643 C,0,1.1166605236,0.084089062,3.680543998 C,0,2.3341719246,-0.0150996209,4.5004562938 C,0,3.6245135156,-0.0062747556,3.7819586717 C,0,3.6546763422,-0.081667697,2.4222822748 C,0,2.4475457498,-0.050660032,1.6586131495 C,0,2.5055290364,-0.0323429962,0.1688857061 C,0,1.2277766266,-0.5615469043,-0.5059327334 H,0,1.1514021217,-1.6428624932,-0.34048216 H,0,1.3099081322,-0.4140354884,-1.5860326799 H,0,3.4048723145,-0.5563047245,-0.1760458439 H,0,2.6621227617,1.0252854317,-0.1176425508 H,0,4.6049954746,-0.1207988091,1.8982361491 H,0,4.5334423651,0.0298393781,4.3742758295 H,0,2.2672367323,-0.9841599355,5.0379224507 N,0,2.3207299409,0.979494275,5.741784789 O,0,1.2223356352,1.312316233,6.1289175419 O,0,3.4105549986,1.2586185121,6.19384783 H,0,0.1505495546,0.1800279564,4.1705321051 O,0,-1.1769535657,0.0183645625,2.1501834971 H,0,-0.9454629536,-0.2573110789,-0.4033862508 H,0,0.0035521925,1.2152125014,-0.2300637174 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5128 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.5354 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.0933 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.1014 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5265 calculate D2E/DX2 analytically ! ! R6 R(2,22) 1.2109 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3685 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4311 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4712 calculate D2E/DX2 analytically ! ! R10 R(4,21) 1.0875 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4769 calculate D2E/DX2 analytically ! ! R12 R(5,17) 1.1101 calculate D2E/DX2 analytically ! ! R13 R(5,18) 1.5907 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.3621 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.0855 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.4287 calculate D2E/DX2 analytically ! ! R17 R(7,15) 1.0859 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.491 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.5389 calculate D2E/DX2 analytically ! ! R20 R(9,13) 1.0965 calculate D2E/DX2 analytically ! ! R21 R(9,14) 1.1069 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.0966 calculate D2E/DX2 analytically ! ! R23 R(10,12) 1.0932 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.2112 calculate D2E/DX2 analytically ! ! R25 R(18,20) 1.2124 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 112.1569 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 108.1204 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 107.2584 calculate D2E/DX2 analytically ! ! A4 A(10,1,23) 112.2856 calculate D2E/DX2 analytically ! ! A5 A(10,1,24) 110.0803 calculate D2E/DX2 analytically ! ! A6 A(23,1,24) 106.6638 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.6508 calculate D2E/DX2 analytically ! ! A8 A(1,2,22) 124.6644 calculate D2E/DX2 analytically ! ! A9 A(3,2,22) 118.6816 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.0351 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 121.9583 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.9696 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.0376 calculate D2E/DX2 analytically ! ! A14 A(3,4,21) 119.5819 calculate D2E/DX2 analytically ! ! A15 A(5,4,21) 119.3427 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 116.8395 calculate D2E/DX2 analytically ! ! A17 A(4,5,17) 106.1868 calculate D2E/DX2 analytically ! ! A18 A(4,5,18) 112.6909 calculate D2E/DX2 analytically ! ! A19 A(6,5,17) 107.0627 calculate D2E/DX2 analytically ! ! A20 A(6,5,18) 112.5373 calculate D2E/DX2 analytically ! ! A21 A(17,5,18) 99.6412 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 120.3071 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 117.7945 calculate D2E/DX2 analytically ! ! A24 A(7,6,16) 121.8701 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 120.9067 calculate D2E/DX2 analytically ! ! A26 A(6,7,15) 120.2046 calculate D2E/DX2 analytically ! ! A27 A(8,7,15) 118.8303 calculate D2E/DX2 analytically ! ! A28 A(3,8,7) 120.363 calculate D2E/DX2 analytically ! ! A29 A(3,8,9) 119.5016 calculate D2E/DX2 analytically ! ! A30 A(7,8,9) 120.0971 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 113.6806 calculate D2E/DX2 analytically ! ! A32 A(8,9,13) 109.8974 calculate D2E/DX2 analytically ! ! A33 A(8,9,14) 106.0147 calculate D2E/DX2 analytically ! ! A34 A(10,9,13) 112.2562 calculate D2E/DX2 analytically ! ! A35 A(10,9,14) 109.4232 calculate D2E/DX2 analytically ! ! A36 A(13,9,14) 105.0176 calculate D2E/DX2 analytically ! ! A37 A(1,10,9) 111.509 calculate D2E/DX2 analytically ! ! A38 A(1,10,11) 110.1488 calculate D2E/DX2 analytically ! ! A39 A(1,10,12) 110.1052 calculate D2E/DX2 analytically ! ! A40 A(9,10,11) 109.3161 calculate D2E/DX2 analytically ! ! A41 A(9,10,12) 108.9337 calculate D2E/DX2 analytically ! ! A42 A(11,10,12) 106.7 calculate D2E/DX2 analytically ! ! A43 A(5,18,19) 115.3971 calculate D2E/DX2 analytically ! ! A44 A(5,18,20) 115.2974 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 129.2495 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 31.6642 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,22) -148.9958 calculate D2E/DX2 analytically ! ! D3 D(23,1,2,3) 156.0031 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,22) -24.6569 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,3) -89.3132 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,22) 90.0268 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,9) -55.0186 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,11) 66.5362 calculate D2E/DX2 analytically ! ! D9 D(2,1,10,12) -176.0596 calculate D2E/DX2 analytically ! ! D10 D(23,1,10,9) -177.0115 calculate D2E/DX2 analytically ! ! D11 D(23,1,10,11) -55.4567 calculate D2E/DX2 analytically ! ! D12 D(23,1,10,12) 61.9475 calculate D2E/DX2 analytically ! ! D13 D(24,1,10,9) 64.3174 calculate D2E/DX2 analytically ! ! D14 D(24,1,10,11) -174.1278 calculate D2E/DX2 analytically ! ! D15 D(24,1,10,12) -56.7235 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 172.5445 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -5.2419 calculate D2E/DX2 analytically ! ! D18 D(22,2,3,4) -6.8367 calculate D2E/DX2 analytically ! ! D19 D(22,2,3,8) 175.3769 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 176.9571 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,21) -0.7936 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) -5.2108 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,21) 177.0385 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) 179.7772 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) 2.0262 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) 2.0327 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) -175.7184 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 8.226 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,17) -111.0685 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,18) 140.8486 calculate D2E/DX2 analytically ! ! D31 D(21,4,5,6) -174.018 calculate D2E/DX2 analytically ! ! D32 D(21,4,5,17) 66.6875 calculate D2E/DX2 analytically ! ! D33 D(21,4,5,18) -41.3954 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,7) -8.3837 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,16) 173.518 calculate D2E/DX2 analytically ! ! D36 D(17,5,6,7) 110.44 calculate D2E/DX2 analytically ! ! D37 D(17,5,6,16) -67.6583 calculate D2E/DX2 analytically ! ! D38 D(18,5,6,7) -141.0758 calculate D2E/DX2 analytically ! ! D39 D(18,5,6,16) 40.8259 calculate D2E/DX2 analytically ! ! D40 D(4,5,18,19) 24.8435 calculate D2E/DX2 analytically ! ! D41 D(4,5,18,20) -157.6224 calculate D2E/DX2 analytically ! ! D42 D(6,5,18,19) 159.5395 calculate D2E/DX2 analytically ! ! D43 D(6,5,18,20) -22.9265 calculate D2E/DX2 analytically ! ! D44 D(17,5,18,19) -87.3363 calculate D2E/DX2 analytically ! ! D45 D(17,5,18,20) 90.1978 calculate D2E/DX2 analytically ! ! D46 D(5,6,7,8) 5.6091 calculate D2E/DX2 analytically ! ! D47 D(5,6,7,15) -177.202 calculate D2E/DX2 analytically ! ! D48 D(16,6,7,8) -176.3718 calculate D2E/DX2 analytically ! ! D49 D(16,6,7,15) 0.817 calculate D2E/DX2 analytically ! ! D50 D(6,7,8,3) -2.2766 calculate D2E/DX2 analytically ! ! D51 D(6,7,8,9) 175.461 calculate D2E/DX2 analytically ! ! D52 D(15,7,8,3) -179.5034 calculate D2E/DX2 analytically ! ! D53 D(15,7,8,9) -1.7658 calculate D2E/DX2 analytically ! ! D54 D(3,8,9,10) -25.6635 calculate D2E/DX2 analytically ! ! D55 D(3,8,9,13) -152.4306 calculate D2E/DX2 analytically ! ! D56 D(3,8,9,14) 94.5788 calculate D2E/DX2 analytically ! ! D57 D(7,8,9,10) 156.5794 calculate D2E/DX2 analytically ! ! D58 D(7,8,9,13) 29.8123 calculate D2E/DX2 analytically ! ! D59 D(7,8,9,14) -83.1783 calculate D2E/DX2 analytically ! ! D60 D(8,9,10,1) 52.2373 calculate D2E/DX2 analytically ! ! D61 D(8,9,10,11) -69.7994 calculate D2E/DX2 analytically ! ! D62 D(8,9,10,12) 173.9591 calculate D2E/DX2 analytically ! ! D63 D(13,9,10,1) 177.7597 calculate D2E/DX2 analytically ! ! D64 D(13,9,10,11) 55.723 calculate D2E/DX2 analytically ! ! D65 D(13,9,10,12) -60.5185 calculate D2E/DX2 analytically ! ! D66 D(14,9,10,1) -66.0617 calculate D2E/DX2 analytically ! ! D67 D(14,9,10,11) 171.9017 calculate D2E/DX2 analytically ! ! D68 D(14,9,10,12) 55.6601 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 -0.025714 0.145254 0.029476 2 6 0 -0.134161 0.051529 1.535481 3 6 0 1.177540 0.011773 2.315272 4 6 0 1.116661 0.084089 3.680544 5 6 0 2.334172 -0.015100 4.500456 6 6 0 3.624514 -0.006275 3.781959 7 6 0 3.654676 -0.081668 2.422282 8 6 0 2.447546 -0.050660 1.658613 9 6 0 2.505529 -0.032343 0.168886 10 6 0 1.227777 -0.561547 -0.505933 11 1 0 1.151402 -1.642862 -0.340482 12 1 0 1.309908 -0.414035 -1.586033 13 1 0 3.404872 -0.556305 -0.176046 14 1 0 2.662123 1.025285 -0.117643 15 1 0 4.604995 -0.120799 1.898236 16 1 0 4.533442 0.029839 4.374276 17 1 0 2.267237 -0.984160 5.037922 18 7 0 2.320730 0.979494 5.741785 19 8 0 1.222336 1.312316 6.128918 20 8 0 3.410555 1.258619 6.193848 21 1 0 0.150550 0.180028 4.170532 22 8 0 -1.176954 0.018365 2.150183 23 1 0 -0.945463 -0.257311 -0.403386 24 1 0 0.003552 1.215213 -0.230064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512811 0.000000 3 C 2.586600 1.526503 0.000000 4 C 3.826102 2.483326 1.368541 0.000000 5 C 5.058106 3.858521 2.472560 1.471200 0.000000 6 C 5.237199 4.379228 2.852924 2.511529 1.476922 7 C 4.395713 3.893513 2.481207 2.837644 2.463122 8 C 2.968078 2.586661 1.431088 2.424380 2.844326 9 C 2.541293 2.973648 2.524376 3.778129 4.334993 10 C 1.535405 2.529448 2.879308 4.237426 5.156224 11 H 2.172518 2.835996 3.129142 4.376325 5.242446 12 H 2.169461 3.470726 3.926705 5.293610 6.184951 13 H 3.507613 3.977882 3.389747 4.529824 4.827937 14 H 2.832061 3.391198 3.024940 4.207199 4.745186 15 H 5.000652 4.756142 3.455278 3.922637 3.455338 16 H 6.298930 5.463126 3.937246 3.486919 2.203346 17 H 5.622965 4.371093 3.097119 2.075442 1.110148 18 N 6.231551 4.957882 3.739567 2.549558 1.590690 19 O 6.334260 4.952708 4.029555 2.741212 2.376994 20 O 7.144719 5.976826 4.645894 3.599745 2.376664 21 H 4.144951 2.653500 2.127207 1.087503 2.217010 22 O 2.416372 1.210940 2.360283 2.758077 4.225270 23 H 1.093328 2.124336 3.459863 4.587744 5.904434 24 H 1.101376 2.119026 3.050450 4.220344 5.415097 6 7 8 9 10 6 C 0.000000 7 C 1.362099 0.000000 8 C 2.428131 1.428746 0.000000 9 C 3.782473 2.529974 1.490968 0.000000 10 C 4.943550 3.833350 2.536553 1.538859 0.000000 11 H 5.078309 4.041853 2.865568 2.164922 1.096563 12 H 5.859949 4.655641 3.457454 2.157530 1.093216 13 H 4.002071 2.653110 2.130287 1.096509 2.201953 14 H 4.146951 2.943081 2.087771 1.106887 2.173972 15 H 2.126704 1.085938 2.171849 2.721440 4.168920 16 H 1.085493 2.143582 3.425240 4.669219 5.923985 17 H 2.091866 3.095328 3.510508 4.966916 5.656272 18 N 2.551962 3.731565 4.213026 5.667025 6.527123 19 O 3.607957 4.647431 4.831404 6.243130 6.894391 20 O 2.731839 4.010071 4.817671 6.227826 7.277677 21 H 3.500589 3.924763 3.411619 4.648032 4.855891 22 O 5.071231 4.840319 3.658333 4.181960 3.629598 23 H 6.202001 5.401531 3.975809 3.505346 2.196826 24 H 5.540732 4.695481 3.338059 2.824083 2.175248 11 12 13 14 15 11 H 0.000000 12 H 1.756854 0.000000 13 H 2.507145 2.529264 0.000000 14 H 3.074239 2.460955 1.748289 0.000000 15 H 4.388148 4.804552 2.435694 3.025232 0.000000 16 H 6.038632 6.790690 4.724687 4.966898 2.481649 17 H 5.532288 6.717016 5.353759 5.547401 4.008508 18 N 6.725924 7.527323 6.209248 5.869543 4.604496 19 O 7.112752 7.906226 6.928764 6.416766 5.603113 20 O 7.497989 8.230251 6.623407 6.359993 4.667093 21 H 4.967281 5.902124 5.479557 5.040923 5.009582 22 O 3.792668 4.508965 5.170562 4.571152 5.789109 23 H 2.514071 2.551453 4.366520 3.839450 6.010299 24 H 3.081938 2.489913 3.835384 2.667716 5.242887 16 17 18 19 20 16 H 0.000000 17 H 2.569885 0.000000 18 N 2.769119 2.086677 0.000000 19 O 3.960674 2.748798 1.211244 0.000000 20 O 2.466093 2.770089 1.212431 2.189841 0.000000 21 H 4.390196 2.566722 2.796009 2.503213 3.985574 22 O 6.128241 4.605056 5.104621 4.822989 6.239766 23 H 7.275089 6.360628 7.068298 7.059325 8.049623 24 H 6.566960 6.141106 6.409981 6.475454 7.271602 21 22 23 24 21 H 0.000000 22 O 2.422851 0.000000 23 H 4.723689 2.578818 0.000000 24 H 4.523103 2.914038 1.760397 0.000000 Stoichiometry C10H10NO3(1+) Framework group C1[X(C10H10NO3)] Deg. of freedom 66 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 3.169649 0.778190 0.394014 2 6 0 1.816511 1.319170 -0.012132 3 6 0 0.682808 0.304589 -0.136856 4 6 0 -0.583566 0.777972 -0.349249 5 6 0 -1.714425 -0.142377 -0.545569 6 6 0 -1.453234 -1.577961 -0.317148 7 6 0 -0.181842 -2.020939 -0.110638 8 6 0 0.905394 -1.101629 0.008122 9 6 0 2.272641 -1.598781 0.334407 10 6 0 3.398609 -0.651666 -0.116435 11 1 0 3.460098 -0.656579 -1.211261 12 1 0 4.353470 -1.034377 0.253557 13 1 0 2.403348 -2.614939 -0.056324 14 1 0 2.302917 -1.708747 1.435401 15 1 0 0.013838 -3.082044 0.011954 16 1 0 -2.298552 -2.258048 -0.352009 17 1 0 -2.022616 -0.032119 -1.606366 18 7 0 -3.043668 0.357090 0.171327 19 8 0 -3.117048 1.552009 0.355431 20 8 0 -3.858370 -0.507736 0.412841 21 1 0 -0.752581 1.850529 -0.410242 22 8 0 1.578303 2.486448 -0.229143 23 1 0 3.934674 1.473182 0.037518 24 1 0 3.212747 0.798332 1.494362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3807480 0.4567714 0.3551265 Standard basis: 6-31G(d) (6D, 7F) There are 230 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 864.4137381575 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 230 RedAO= T EigKep= 5.14D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/scratch/webmo-13362/572033/Gau-28454.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) = -667.105413775 A.U. after 1 cycles NFock= 1 Conv=0.53D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 230 NOA= 50 NOB= 50 NVA= 180 NVB= 180 **** Warning!!: The smallest alpha delta epsilon is 0.89723171D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 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=365566136. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.20D-14 1.33D-09 XBig12= 2.67D+02 1.02D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.20D-14 1.33D-09 XBig12= 9.06D+01 3.25D+00. 72 vectors produced by pass 2 Test12= 1.20D-14 1.33D-09 XBig12= 7.83D-01 1.55D-01. 72 vectors produced by pass 3 Test12= 1.20D-14 1.33D-09 XBig12= 3.37D-03 1.36D-02. 72 vectors produced by pass 4 Test12= 1.20D-14 1.33D-09 XBig12= 1.03D-05 6.11D-04. 62 vectors produced by pass 5 Test12= 1.20D-14 1.33D-09 XBig12= 1.53D-08 1.54D-05. 11 vectors produced by pass 6 Test12= 1.20D-14 1.33D-09 XBig12= 1.27D-11 4.14D-07. 3 vectors produced by pass 7 Test12= 1.20D-14 1.33D-09 XBig12= 9.82D-15 9.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 436 with 75 vectors. Isotropic polarizability for W= 0.000000 123.02 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.36392 -19.36390 -19.30259 -14.75327 -10.45497 Alpha occ. eigenvalues -- -10.45360 -10.44195 -10.43299 -10.43221 -10.40708 Alpha occ. eigenvalues -- -10.40689 -10.37750 -10.35150 -10.34435 -1.40835 Alpha occ. eigenvalues -- -1.24405 -1.20478 -1.08744 -1.01971 -0.97791 Alpha occ. eigenvalues -- -0.95459 -0.90648 -0.85637 -0.82167 -0.79614 Alpha occ. eigenvalues -- -0.78001 -0.73858 -0.72492 -0.70375 -0.69218 Alpha occ. eigenvalues -- -0.67980 -0.67122 -0.65248 -0.64537 -0.62296 Alpha occ. eigenvalues -- -0.60998 -0.59583 -0.58811 -0.58139 -0.56975 Alpha occ. eigenvalues -- -0.56036 -0.52372 -0.51281 -0.50404 -0.49949 Alpha occ. eigenvalues -- -0.48643 -0.47717 -0.46898 -0.46270 -0.41069 Alpha virt. eigenvalues -- -0.32097 -0.23724 -0.22898 -0.16666 -0.10790 Alpha virt. eigenvalues -- -0.08652 -0.05635 -0.04626 -0.03073 -0.01784 Alpha virt. eigenvalues -- -0.00993 -0.00330 0.00554 0.01405 0.02014 Alpha virt. eigenvalues -- 0.03270 0.03522 0.04044 0.06069 0.07234 Alpha virt. eigenvalues -- 0.09959 0.10834 0.12095 0.12890 0.15062 Alpha virt. eigenvalues -- 0.19389 0.20638 0.24398 0.27315 0.28952 Alpha virt. eigenvalues -- 0.31082 0.32233 0.33600 0.34807 0.36582 Alpha virt. eigenvalues -- 0.37132 0.38151 0.39529 0.40329 0.41159 Alpha virt. eigenvalues -- 0.41944 0.42517 0.44604 0.45904 0.47871 Alpha virt. eigenvalues -- 0.48262 0.50540 0.51249 0.53919 0.55416 Alpha virt. eigenvalues -- 0.56436 0.57458 0.59063 0.60659 0.62050 Alpha virt. eigenvalues -- 0.63198 0.64127 0.64566 0.66358 0.67252 Alpha virt. eigenvalues -- 0.67870 0.68843 0.69437 0.71777 0.72603 Alpha virt. eigenvalues -- 0.73780 0.76186 0.76636 0.77703 0.78479 Alpha virt. eigenvalues -- 0.79587 0.80083 0.82499 0.82986 0.84270 Alpha virt. eigenvalues -- 0.85493 0.88441 0.89932 0.91226 0.92253 Alpha virt. eigenvalues -- 0.95185 0.96264 0.98456 0.99872 1.03692 Alpha virt. eigenvalues -- 1.10060 1.11382 1.12512 1.16421 1.19995 Alpha virt. eigenvalues -- 1.21421 1.22446 1.24848 1.25479 1.27779 Alpha virt. eigenvalues -- 1.28685 1.30776 1.34128 1.35121 1.45229 Alpha virt. eigenvalues -- 1.46494 1.48329 1.48869 1.50503 1.54461 Alpha virt. eigenvalues -- 1.54708 1.56342 1.57561 1.59866 1.62353 Alpha virt. eigenvalues -- 1.63296 1.63974 1.65179 1.66624 1.68299 Alpha virt. eigenvalues -- 1.70925 1.73175 1.74096 1.76083 1.77833 Alpha virt. eigenvalues -- 1.78218 1.79002 1.81151 1.82094 1.85095 Alpha virt. eigenvalues -- 1.86817 1.87443 1.88289 1.92076 1.94018 Alpha virt. eigenvalues -- 1.97388 1.98920 2.00363 2.01852 2.03321 Alpha virt. eigenvalues -- 2.10284 2.10528 2.12934 2.14252 2.19336 Alpha virt. eigenvalues -- 2.22185 2.23694 2.24339 2.27820 2.31439 Alpha virt. eigenvalues -- 2.33531 2.36592 2.39124 2.41523 2.42680 Alpha virt. eigenvalues -- 2.47011 2.49003 2.50617 2.52819 2.55506 Alpha virt. eigenvalues -- 2.58977 2.61892 2.66118 2.70609 2.73678 Alpha virt. eigenvalues -- 2.73915 2.81581 2.84329 2.90172 2.97456 Alpha virt. eigenvalues -- 3.13607 3.49932 3.65800 3.73304 3.80949 Alpha virt. eigenvalues -- 3.87672 3.94476 3.98225 4.02395 4.12335 Alpha virt. eigenvalues -- 4.15864 4.24229 4.33185 4.41321 4.55464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.305595 0.340230 -0.122830 0.011251 -0.000127 -0.000004 2 C 0.340230 4.546321 0.234227 -0.039349 0.005885 -0.000500 3 C -0.122830 0.234227 5.205251 0.431898 -0.022118 -0.022446 4 C 0.011251 -0.039349 0.431898 5.214047 0.278813 -0.049781 5 C -0.000127 0.005885 -0.022118 0.278813 5.436453 0.333425 6 C -0.000004 -0.000500 -0.022446 -0.049781 0.333425 4.983785 7 C -0.000270 0.004631 -0.032607 -0.032451 -0.027569 0.518406 8 C -0.015553 -0.018304 0.430689 -0.049755 -0.035150 -0.003439 9 C -0.037908 -0.021107 -0.051215 0.008579 0.000004 0.006284 10 C 0.312819 -0.026094 0.003006 -0.000572 -0.000013 -0.000171 11 H -0.039086 -0.001939 0.000438 -0.000252 0.000003 -0.000005 12 H -0.024145 0.002663 0.000181 0.000018 0.000000 0.000002 13 H 0.003538 0.000196 0.003277 -0.000148 -0.000021 0.000383 14 H -0.002896 0.000480 -0.001972 -0.000606 0.000056 -0.000517 15 H 0.000011 -0.000026 0.004234 -0.000209 0.004568 -0.039252 16 H 0.000000 0.000004 0.000315 0.003189 -0.034707 0.354455 17 H 0.000003 -0.000150 -0.002876 -0.017781 0.334828 -0.020833 18 N 0.000000 -0.000021 0.001019 -0.028302 0.160659 -0.025734 19 O -0.000000 -0.000027 0.001626 0.009691 -0.108895 0.003903 20 O -0.000000 0.000000 0.000055 0.003910 -0.106740 0.008556 21 H 0.000790 -0.005703 -0.029590 0.341030 -0.032338 0.002725 22 O -0.073377 0.580609 -0.094197 0.004180 0.000915 -0.000012 23 H 0.357826 -0.021364 0.005278 -0.000157 0.000001 -0.000000 24 H 0.360177 -0.027219 0.002465 -0.000501 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.000270 -0.015553 -0.037908 0.312819 -0.039086 -0.024145 2 C 0.004631 -0.018304 -0.021107 -0.026094 -0.001939 0.002663 3 C -0.032607 0.430689 -0.051215 0.003006 0.000438 0.000181 4 C -0.032451 -0.049755 0.008579 -0.000572 -0.000252 0.000018 5 C -0.027569 -0.035150 0.000004 -0.000013 0.000003 0.000000 6 C 0.518406 -0.003439 0.006284 -0.000171 -0.000005 0.000002 7 C 4.966587 0.450656 -0.063595 0.003605 0.000088 -0.000123 8 C 0.450656 4.832928 0.358519 -0.032266 -0.003100 0.003805 9 C -0.063595 0.358519 5.208610 0.333247 -0.041599 -0.026610 10 C 0.003605 -0.032266 0.333247 5.064222 0.385600 0.377037 11 H 0.000088 -0.003100 -0.041599 0.385600 0.534470 -0.027895 12 H -0.000123 0.003805 -0.026610 0.377037 -0.027895 0.502087 13 H -0.003066 -0.034981 0.370107 -0.027917 -0.002597 -0.001494 14 H -0.001087 -0.024505 0.349695 -0.028342 0.004421 -0.005066 15 H 0.373050 -0.039138 -0.005700 0.000128 0.000000 -0.000002 16 H -0.019781 0.002853 -0.000109 0.000001 0.000000 -0.000000 17 H -0.001883 0.000817 0.000016 0.000000 -0.000001 -0.000000 18 N 0.001518 -0.000151 0.000003 -0.000000 0.000000 0.000000 19 O 0.000015 0.000025 0.000000 0.000000 -0.000000 -0.000000 20 O 0.001141 -0.000004 -0.000000 -0.000000 -0.000000 -0.000000 21 H 0.000058 0.004386 -0.000115 -0.000028 -0.000004 0.000000 22 O -0.000057 0.004084 0.000107 0.002231 0.000110 -0.000048 23 H 0.000007 0.000114 0.003592 -0.025281 -0.002497 -0.001884 24 H -0.000006 -0.000150 -0.002730 -0.037082 0.004545 -0.004704 13 14 15 16 17 18 1 C 0.003538 -0.002896 0.000011 0.000000 0.000003 0.000000 2 C 0.000196 0.000480 -0.000026 0.000004 -0.000150 -0.000021 3 C 0.003277 -0.001972 0.004234 0.000315 -0.002876 0.001019 4 C -0.000148 -0.000606 -0.000209 0.003189 -0.017781 -0.028302 5 C -0.000021 0.000056 0.004568 -0.034707 0.334828 0.160659 6 C 0.000383 -0.000517 -0.039252 0.354455 -0.020833 -0.025734 7 C -0.003066 -0.001087 0.373050 -0.019781 -0.001883 0.001518 8 C -0.034981 -0.024505 -0.039138 0.002853 0.000817 -0.000151 9 C 0.370107 0.349695 -0.005700 -0.000109 0.000016 0.000003 10 C -0.027917 -0.028342 0.000128 0.000001 0.000000 -0.000000 11 H -0.002597 0.004421 0.000000 0.000000 -0.000001 0.000000 12 H -0.001494 -0.005066 -0.000002 -0.000000 -0.000000 0.000000 13 H 0.493247 -0.021703 0.003688 -0.000003 0.000002 -0.000000 14 H -0.021703 0.492409 0.000576 0.000001 -0.000002 0.000001 15 H 0.003688 0.000576 0.483036 -0.003854 -0.000138 -0.000028 16 H -0.000003 0.000001 -0.003854 0.433632 -0.000197 -0.003729 17 H 0.000002 -0.000002 -0.000138 -0.000197 0.423468 -0.022189 18 N -0.000000 0.000001 -0.000028 -0.003729 -0.022189 5.810013 19 O 0.000000 -0.000000 0.000001 0.000112 -0.001011 0.300253 20 O 0.000000 -0.000000 0.000003 0.010684 -0.000963 0.300468 21 H 0.000002 -0.000001 0.000010 -0.000073 -0.000209 -0.002832 22 O 0.000002 -0.000003 0.000000 -0.000000 0.000000 0.000001 23 H -0.000094 0.000003 -0.000000 0.000000 0.000000 -0.000000 24 H 0.000003 0.004058 -0.000001 -0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000000 0.000790 -0.073377 0.357826 0.360177 2 C -0.000027 0.000000 -0.005703 0.580609 -0.021364 -0.027219 3 C 0.001626 0.000055 -0.029590 -0.094197 0.005278 0.002465 4 C 0.009691 0.003910 0.341030 0.004180 -0.000157 -0.000501 5 C -0.108895 -0.106740 -0.032338 0.000915 0.000001 0.000000 6 C 0.003903 0.008556 0.002725 -0.000012 -0.000000 -0.000000 7 C 0.000015 0.001141 0.000058 -0.000057 0.000007 -0.000006 8 C 0.000025 -0.000004 0.004386 0.004084 0.000114 -0.000150 9 C 0.000000 -0.000000 -0.000115 0.000107 0.003592 -0.002730 10 C 0.000000 -0.000000 -0.000028 0.002231 -0.025281 -0.037082 11 H -0.000000 -0.000000 -0.000004 0.000110 -0.002497 0.004545 12 H -0.000000 -0.000000 0.000000 -0.000048 -0.001884 -0.004704 13 H 0.000000 0.000000 0.000002 0.000002 -0.000094 0.000003 14 H -0.000000 -0.000000 -0.000001 -0.000003 0.000003 0.004058 15 H 0.000001 0.000003 0.000010 0.000000 -0.000000 -0.000001 16 H 0.000112 0.010684 -0.000073 -0.000000 0.000000 -0.000000 17 H -0.001011 -0.000963 -0.000209 0.000000 0.000000 -0.000000 18 N 0.300253 0.300468 -0.002832 0.000001 -0.000000 0.000000 19 O 8.160689 -0.085220 0.010006 0.000001 0.000000 -0.000000 20 O -0.085220 8.166200 0.000102 -0.000000 0.000000 -0.000000 21 H 0.010006 0.000102 0.419889 0.018848 -0.000014 -0.000030 22 O 0.000001 -0.000000 0.018848 7.953992 0.001881 -0.000232 23 H 0.000000 0.000000 -0.000014 0.001881 0.474788 -0.017729 24 H -0.000000 -0.000000 -0.000030 -0.000232 -0.017729 0.512458 Mulliken charges: 1 1 C -0.376044 2 C 0.446557 3 C 0.055891 4 C -0.086744 5 C -0.187933 6 C -0.049230 7 C -0.137266 8 C 0.167622 9 C -0.388074 10 C -0.304131 11 H 0.189298 12 H 0.206175 13 H 0.217578 14 H 0.235001 15 H 0.219041 16 H 0.257205 17 H 0.309100 18 N 0.509052 19 O -0.291169 20 O -0.298192 21 H 0.273090 22 O -0.399034 23 H 0.225530 24 H 0.206679 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056166 2 C 0.446557 3 C 0.055891 4 C 0.186345 5 C 0.121166 6 C 0.207975 7 C 0.081775 8 C 0.167622 9 C 0.064504 10 C 0.091342 18 N 0.509052 19 O -0.291169 20 O -0.298192 22 O -0.399034 APT charges: 1 1 C -0.069171 2 C 0.792680 3 C -0.482144 4 C 0.233468 5 C -0.359101 6 C 0.197423 7 C -0.347410 8 C 0.711643 9 C -0.164538 10 C 0.126811 11 H -0.006936 12 H 0.012241 13 H 0.023854 14 H 0.056538 15 H 0.084093 16 H 0.126208 17 H 0.201064 18 N 1.435893 19 O -0.594582 20 O -0.624558 21 H 0.148914 22 O -0.572354 23 H 0.036797 24 H 0.033164 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000790 2 C 0.792680 3 C -0.482144 4 C 0.382381 5 C -0.158037 6 C 0.323632 7 C -0.263317 8 C 0.711643 9 C -0.084145 10 C 0.132116 18 N 1.435893 19 O -0.594582 20 O -0.624558 22 O -0.572354 Electronic spatial extent (au): = 2945.8392 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8419 Y= -5.8179 Z= -1.2287 Tot= 6.5905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.3004 YY= -70.4876 ZZ= -72.4092 XY= -2.5881 XZ= 8.3551 YZ= 0.0343 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.0987 YY= -4.0885 ZZ= -6.0101 XY= -2.5881 XZ= 8.3551 YZ= 0.0343 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.0946 YYY= -39.5493 ZZZ= 1.4565 XYY= -8.8813 XXY= -12.6511 XXZ= -8.1821 XZZ= -8.3828 YZZ= 4.9449 YYZ= 1.8471 XYZ= -0.0261 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2444.2263 YYYY= -844.8510 ZZZZ= -126.8290 XXXY= 4.0432 XXXZ= 57.3721 YYYX= -24.6003 YYYZ= 2.4793 ZZZX= 4.0657 ZZZY= -3.1802 XXYY= -559.3264 XXZZ= -426.2092 YYZZ= -170.6979 XXYZ= -1.2802 YYXZ= 10.6311 ZZXY= -2.6324 N-N= 8.644137381575D+02 E-N=-3.265704509969D+03 KE= 6.609743477905D+02 Exact polarizability: 177.065 -4.183 127.449 5.602 -2.653 64.552 Approx polarizability: 269.516 -7.563 243.760 11.573 -9.723 105.847 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 --- -1.3853 -0.0003 0.0002 0.0005 3.8107 4.4588 Low frequencies --- 32.4544 47.4746 86.2971 Diagonal vibrational polarizability: 53.7805600 27.2165040 30.1139143 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 -- 32.4537 47.4735 86.2966 Red. masses -- 13.7248 5.4239 2.9387 Frc consts -- 0.0085 0.0072 0.0129 IR Inten -- 0.7232 1.6475 2.9750 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.05 0.08 -0.01 -0.18 0.05 0.01 -0.19 2 6 0.02 0.01 -0.11 0.01 -0.00 0.06 -0.01 0.01 -0.01 3 6 0.00 0.01 -0.02 0.02 -0.01 0.08 -0.01 0.01 -0.01 4 6 0.01 0.01 -0.02 0.01 -0.02 0.11 0.00 0.01 -0.07 5 6 0.00 0.01 0.02 0.02 -0.03 0.10 0.00 0.01 -0.09 6 6 0.00 0.01 0.05 0.01 -0.02 0.20 0.00 0.01 -0.12 7 6 0.00 0.02 0.08 0.02 -0.01 0.19 -0.01 0.01 -0.04 8 6 -0.00 0.02 0.06 0.03 -0.01 0.07 -0.03 0.01 0.05 9 6 -0.01 0.03 0.11 0.07 -0.00 -0.08 -0.06 0.04 0.21 10 6 0.00 -0.00 0.06 0.00 -0.01 -0.24 -0.04 -0.07 -0.01 11 1 0.02 -0.08 0.06 -0.16 0.01 -0.25 -0.13 -0.24 -0.02 12 1 -0.00 0.02 0.10 0.06 -0.01 -0.38 -0.04 -0.06 -0.02 13 1 -0.01 0.00 0.19 0.02 -0.01 -0.08 -0.06 -0.05 0.45 14 1 -0.02 0.12 0.12 0.20 0.01 -0.08 -0.07 0.32 0.24 15 1 -0.01 0.02 0.12 0.02 -0.00 0.23 -0.02 0.01 -0.03 16 1 -0.00 0.02 0.07 0.00 -0.01 0.25 0.01 0.00 -0.18 17 1 -0.01 -0.02 0.02 0.13 -0.12 0.05 -0.05 0.05 -0.07 18 7 -0.01 -0.04 0.02 -0.05 0.01 -0.10 0.03 -0.01 0.01 19 8 0.19 -0.11 0.59 -0.05 0.02 -0.13 0.03 -0.02 0.04 20 8 -0.23 0.01 -0.55 -0.11 0.04 -0.20 0.06 -0.03 0.04 21 1 0.02 0.01 -0.07 -0.00 -0.02 0.10 0.01 0.01 -0.08 22 8 0.03 -0.01 -0.23 -0.04 0.02 0.23 -0.04 0.03 0.15 23 1 0.02 0.00 -0.09 0.02 -0.01 -0.30 0.01 -0.06 -0.43 24 1 -0.01 0.11 -0.05 0.26 -0.02 -0.19 0.26 0.18 -0.21 4 5 6 A A A Frequencies -- 104.1667 176.0063 193.8692 Red. masses -- 6.2884 5.1178 3.5426 Frc consts -- 0.0402 0.0934 0.0784 IR Inten -- 4.3301 4.6329 0.1616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 0.08 0.00 -0.10 0.08 -0.05 -0.00 0.07 2 6 -0.10 0.00 0.02 0.07 0.02 0.01 -0.04 0.00 0.10 3 6 -0.02 -0.06 -0.15 -0.00 0.09 -0.07 -0.03 -0.01 0.20 4 6 -0.00 -0.10 -0.29 0.01 0.08 -0.21 0.00 -0.01 0.05 5 6 -0.01 -0.11 -0.13 -0.00 0.05 -0.14 0.03 -0.00 -0.08 6 6 -0.01 -0.08 0.09 -0.03 0.09 0.05 0.01 -0.02 -0.13 7 6 -0.01 -0.06 0.11 -0.07 0.10 0.24 -0.02 -0.02 0.05 8 6 0.00 -0.04 -0.05 -0.05 0.08 0.06 -0.03 -0.01 0.16 9 6 0.03 -0.00 -0.09 -0.06 -0.01 -0.06 0.01 0.01 0.03 10 6 -0.01 0.08 0.01 -0.05 -0.05 -0.07 -0.13 0.07 -0.19 11 1 0.03 0.15 0.01 -0.12 0.05 -0.08 -0.44 0.22 -0.21 12 1 -0.00 0.11 0.02 -0.03 -0.11 -0.17 -0.01 0.05 -0.51 13 1 0.07 0.04 -0.18 -0.16 0.01 -0.16 -0.02 0.01 0.03 14 1 0.02 -0.12 -0.10 0.02 -0.12 -0.08 0.20 0.06 0.03 15 1 -0.01 -0.04 0.26 -0.09 0.12 0.44 -0.02 -0.02 0.02 16 1 -0.02 -0.09 0.23 -0.04 0.10 0.10 0.02 -0.03 -0.29 17 1 -0.15 -0.26 -0.10 -0.10 -0.01 -0.12 0.05 0.08 -0.08 18 7 0.10 0.05 0.00 -0.01 -0.06 -0.02 0.07 0.00 -0.03 19 8 0.28 0.05 0.06 -0.12 -0.09 0.07 0.12 0.00 -0.01 20 8 0.01 0.15 0.04 0.11 -0.17 0.01 0.06 0.02 0.01 21 1 -0.00 -0.11 -0.40 0.02 0.08 -0.36 0.01 -0.01 0.02 22 8 -0.17 0.02 0.19 0.19 0.05 0.05 -0.03 -0.04 -0.13 23 1 -0.10 0.10 0.17 0.07 -0.09 0.23 -0.04 0.04 0.17 24 1 -0.17 -0.01 0.08 -0.09 -0.24 0.08 -0.04 -0.21 0.08 7 8 9 A A A Frequencies -- 259.1179 300.6554 304.1120 Red. masses -- 2.6615 5.3676 5.5002 Frc consts -- 0.1053 0.2859 0.2997 IR Inten -- 1.6469 13.9521 3.9653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 0.09 -0.10 -0.03 0.02 0.01 -0.01 -0.07 2 6 0.04 0.02 0.02 -0.04 0.02 -0.05 0.02 0.10 0.01 3 6 0.00 0.02 -0.08 0.01 0.01 -0.12 -0.09 0.15 0.11 4 6 -0.02 -0.02 -0.07 0.02 0.08 0.12 -0.14 0.01 0.10 5 6 -0.03 -0.07 0.06 0.05 0.07 0.16 -0.06 -0.13 0.01 6 6 0.02 -0.05 0.07 -0.05 0.06 0.20 -0.04 -0.12 0.00 7 6 0.07 -0.02 -0.14 -0.05 -0.01 -0.07 -0.01 0.02 -0.00 8 6 0.02 0.02 -0.05 -0.06 -0.01 -0.12 -0.09 0.13 -0.00 9 6 -0.00 0.07 0.11 -0.13 0.00 0.04 -0.14 0.02 -0.10 10 6 -0.06 0.02 -0.10 -0.15 -0.03 -0.01 -0.03 -0.06 0.07 11 1 -0.30 0.10 -0.12 -0.21 -0.01 -0.02 0.18 -0.14 0.09 12 1 0.01 -0.02 -0.33 -0.13 -0.04 -0.07 -0.12 -0.10 0.27 13 1 0.01 -0.03 0.40 -0.10 -0.06 0.20 -0.23 0.07 -0.27 14 1 -0.01 0.41 0.15 -0.22 0.18 0.06 -0.18 -0.20 -0.12 15 1 0.13 -0.02 -0.20 -0.05 -0.01 -0.08 0.14 0.05 -0.03 16 1 0.03 -0.07 0.19 -0.14 0.16 0.41 0.00 -0.17 -0.04 17 1 -0.07 -0.15 0.07 0.26 -0.04 0.08 0.04 -0.14 -0.02 18 7 -0.05 -0.01 0.03 0.20 -0.03 -0.06 0.06 -0.12 -0.05 19 8 -0.00 -0.00 -0.02 0.09 -0.02 -0.04 0.25 -0.09 -0.09 20 8 -0.10 0.04 0.02 0.25 -0.11 -0.11 -0.06 0.02 0.04 21 1 -0.06 -0.03 -0.12 0.01 0.08 0.26 -0.32 -0.02 0.12 22 8 0.13 0.03 0.02 -0.09 0.02 0.00 0.20 0.14 0.00 23 1 0.03 -0.01 0.26 -0.02 -0.06 0.13 0.03 -0.09 -0.20 24 1 -0.10 -0.24 0.10 -0.20 -0.08 0.03 0.11 0.12 -0.08 10 11 12 A A A Frequencies -- 362.1936 411.0677 427.2839 Red. masses -- 2.9620 3.9250 3.6344 Frc consts -- 0.2289 0.3908 0.3910 IR Inten -- 0.4051 3.8329 0.5009 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.03 -0.17 -0.13 -0.05 -0.04 -0.12 -0.01 2 6 -0.02 -0.01 0.13 -0.08 0.07 -0.10 -0.09 -0.15 0.02 3 6 -0.05 0.02 0.22 0.00 0.07 0.03 -0.13 0.05 0.07 4 6 0.01 0.01 -0.17 0.00 0.04 -0.04 -0.11 0.09 0.02 5 6 -0.01 -0.00 -0.00 0.05 0.00 0.06 -0.05 0.04 -0.06 6 6 -0.01 0.02 0.15 0.16 0.02 -0.02 0.05 0.07 0.03 7 6 0.03 -0.01 -0.18 0.18 0.06 -0.03 0.06 0.09 0.02 8 6 -0.02 0.00 0.03 0.09 0.08 0.12 0.03 0.09 -0.05 9 6 -0.02 -0.03 -0.03 0.02 -0.16 0.04 0.06 0.13 -0.02 10 6 -0.00 -0.00 0.02 -0.05 -0.16 -0.00 0.19 -0.06 -0.06 11 1 0.03 -0.02 0.03 -0.04 -0.23 -0.00 0.39 -0.12 -0.04 12 1 -0.02 -0.02 0.05 -0.01 -0.01 0.04 0.11 -0.04 0.18 13 1 -0.03 0.02 -0.15 -0.17 -0.10 -0.19 -0.01 -0.00 0.31 14 1 0.01 -0.14 -0.04 0.13 -0.37 0.01 0.00 0.48 0.02 15 1 0.06 -0.02 -0.34 0.23 0.06 -0.15 0.05 0.09 0.07 16 1 -0.05 0.05 0.40 0.22 -0.05 -0.11 0.07 0.04 0.12 17 1 -0.07 -0.20 -0.00 -0.01 -0.03 0.07 -0.01 -0.02 -0.08 18 7 0.02 0.03 -0.01 -0.01 0.01 0.04 0.00 -0.02 -0.05 19 8 -0.04 0.02 0.02 -0.02 0.02 -0.01 0.06 -0.02 -0.00 20 8 0.06 -0.02 -0.03 -0.02 0.02 -0.01 0.01 -0.01 0.02 21 1 0.07 0.00 -0.53 0.01 0.03 -0.16 -0.11 0.09 0.05 22 8 -0.00 -0.03 -0.05 -0.10 0.10 0.01 -0.05 -0.15 0.00 23 1 -0.04 0.00 -0.26 -0.02 -0.17 0.19 -0.12 0.05 0.18 24 1 0.28 0.14 -0.04 -0.40 -0.22 -0.04 -0.15 -0.29 -0.00 13 14 15 A A A Frequencies -- 482.2550 519.0108 528.5272 Red. masses -- 5.9588 3.6532 4.0934 Frc consts -- 0.8165 0.5798 0.6737 IR Inten -- 6.6937 2.6657 1.5203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.06 -0.12 0.02 -0.07 -0.01 0.02 -0.02 2 6 -0.06 0.01 -0.05 -0.03 0.08 -0.10 0.00 -0.13 -0.11 3 6 -0.09 -0.00 0.04 -0.00 -0.07 0.11 -0.06 -0.02 -0.08 4 6 -0.12 -0.14 0.03 0.02 -0.04 0.02 -0.02 0.07 -0.10 5 6 -0.04 -0.12 -0.00 -0.07 0.06 -0.04 -0.04 0.05 0.24 6 6 -0.03 -0.22 -0.03 -0.13 0.10 0.04 -0.04 0.01 -0.07 7 6 0.01 -0.11 0.04 -0.12 -0.01 -0.07 -0.05 -0.01 -0.02 8 6 -0.02 -0.01 0.02 0.04 -0.14 0.05 -0.09 0.02 0.21 9 6 0.02 0.06 -0.02 0.15 -0.09 0.05 0.02 0.09 0.01 10 6 0.07 0.02 -0.02 0.09 0.03 -0.03 0.05 0.09 -0.00 11 1 0.25 -0.07 -0.01 0.20 -0.06 -0.02 0.08 0.10 -0.00 12 1 0.01 0.08 0.19 0.11 0.20 0.11 0.03 0.06 0.03 13 1 0.03 0.01 0.12 0.23 -0.13 0.18 -0.04 0.18 -0.24 14 1 0.02 0.21 -0.01 0.21 0.09 0.07 0.23 -0.18 -0.03 15 1 0.13 -0.10 -0.05 -0.28 -0.04 -0.12 -0.03 -0.05 -0.33 16 1 0.05 -0.30 -0.28 -0.19 0.16 0.22 -0.03 0.02 -0.41 17 1 -0.05 -0.18 -0.00 0.05 0.08 -0.07 -0.12 0.04 0.25 18 7 0.07 0.19 -0.01 -0.02 -0.04 -0.07 0.08 -0.05 0.13 19 8 -0.18 0.18 0.11 0.07 -0.05 -0.01 0.05 -0.01 -0.09 20 8 0.25 0.02 -0.11 -0.02 -0.03 0.04 -0.00 -0.03 -0.07 21 1 -0.26 -0.15 0.14 0.16 -0.03 -0.14 0.05 0.07 -0.35 22 8 0.16 0.07 0.03 0.10 0.14 0.04 0.07 -0.09 0.07 23 1 -0.11 0.06 0.10 -0.03 0.08 0.23 -0.08 0.13 0.04 24 1 -0.25 -0.10 -0.05 -0.40 -0.12 -0.05 -0.13 0.04 -0.02 16 17 18 A A A Frequencies -- 545.6120 577.0052 614.2097 Red. masses -- 3.1240 3.6701 4.3417 Frc consts -- 0.5479 0.7199 0.9650 IR Inten -- 20.0917 6.4348 16.3345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.04 -0.04 0.11 -0.01 0.06 -0.05 -0.03 0.03 2 6 -0.13 -0.11 0.05 0.03 -0.01 -0.00 -0.11 0.08 0.20 3 6 -0.08 -0.04 -0.09 0.02 0.02 -0.13 0.00 0.00 -0.01 4 6 -0.06 0.06 0.04 -0.11 -0.10 0.03 -0.02 -0.09 -0.06 5 6 -0.01 0.05 -0.04 -0.19 -0.03 -0.00 -0.10 0.01 0.07 6 6 0.11 0.07 0.02 -0.12 -0.01 0.04 -0.05 0.04 -0.07 7 6 0.09 -0.02 0.00 -0.02 0.19 -0.08 -0.05 0.12 0.07 8 6 0.06 -0.04 -0.03 0.06 0.10 0.10 0.10 -0.01 -0.13 9 6 0.05 -0.05 0.05 0.10 -0.06 0.11 0.08 -0.10 -0.00 10 6 -0.10 0.07 0.05 0.05 -0.02 0.01 0.04 -0.06 -0.02 11 1 -0.27 0.10 0.04 -0.24 0.06 -0.01 0.05 -0.06 -0.02 12 1 0.01 0.18 -0.13 0.16 -0.03 -0.29 0.08 0.05 -0.01 13 1 0.10 0.03 -0.16 -0.04 0.05 -0.26 0.09 -0.19 0.24 14 1 0.04 -0.27 0.02 0.26 -0.42 0.05 -0.05 0.18 0.03 15 1 0.01 -0.02 0.10 0.01 0.19 -0.19 -0.11 0.13 0.20 16 1 0.10 0.07 0.13 0.01 -0.16 0.03 0.01 -0.03 -0.08 17 1 0.03 -0.01 -0.06 0.02 -0.10 -0.08 -0.44 0.17 0.19 18 7 -0.02 0.00 -0.05 -0.01 0.03 -0.12 0.10 -0.03 0.25 19 8 0.02 -0.00 0.02 0.02 0.02 0.04 0.02 0.02 -0.11 20 8 0.00 0.00 0.02 0.07 -0.03 0.01 0.01 -0.04 -0.11 21 1 -0.02 0.07 0.22 -0.21 -0.11 0.25 -0.04 -0.09 0.04 22 8 0.18 -0.06 0.02 -0.06 -0.03 -0.01 0.01 0.06 -0.07 23 1 -0.35 0.05 -0.45 0.08 -0.03 -0.03 -0.17 -0.04 -0.26 24 1 0.19 0.33 -0.06 0.18 0.03 0.05 0.35 0.03 0.00 19 20 21 A A A Frequencies -- 682.8798 706.7748 747.7395 Red. masses -- 5.1471 2.7308 2.8005 Frc consts -- 1.4142 0.8037 0.9225 IR Inten -- 13.0653 11.4656 7.9005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 -0.08 0.11 0.02 0.01 -0.06 -0.02 -0.05 2 6 0.05 -0.14 -0.14 0.07 -0.00 -0.13 -0.05 0.00 0.12 3 6 0.13 -0.02 0.17 -0.10 0.02 0.07 0.06 0.02 -0.11 4 6 0.12 -0.23 0.05 -0.11 0.06 0.04 0.06 0.00 0.03 5 6 0.01 -0.07 -0.08 -0.05 0.01 -0.14 0.13 -0.04 -0.12 6 6 -0.06 0.01 -0.00 0.05 0.01 -0.00 -0.07 -0.04 0.02 7 6 0.01 0.27 -0.03 0.03 -0.09 -0.04 -0.04 -0.02 -0.10 8 6 0.07 0.11 -0.06 -0.01 -0.03 -0.04 -0.06 0.05 0.11 9 6 -0.09 0.08 -0.03 0.03 -0.02 0.07 -0.00 0.06 0.06 10 6 -0.13 0.09 0.05 0.01 0.01 0.04 0.05 0.00 -0.06 11 1 -0.12 0.06 0.05 -0.26 0.06 0.02 0.24 -0.18 -0.05 12 1 -0.14 0.10 0.06 0.09 -0.07 -0.24 -0.01 0.09 0.20 13 1 -0.04 0.10 -0.06 0.07 0.06 -0.16 -0.15 0.14 -0.22 14 1 -0.20 0.04 -0.03 -0.00 -0.25 0.04 0.29 -0.23 0.02 15 1 0.08 0.31 0.13 -0.06 -0.07 0.30 -0.01 0.01 0.14 16 1 0.03 -0.11 0.29 -0.03 0.07 0.45 -0.19 0.09 0.42 17 1 -0.11 0.19 -0.01 -0.36 0.10 -0.03 0.02 0.09 -0.07 18 7 0.01 -0.00 0.09 0.06 -0.01 0.15 0.08 -0.03 0.08 19 8 -0.01 0.01 -0.03 -0.01 0.02 -0.05 -0.07 -0.04 -0.01 20 8 -0.01 -0.01 -0.03 0.00 -0.00 -0.06 -0.04 0.07 -0.01 21 1 0.14 -0.24 -0.07 -0.15 0.06 0.16 -0.08 0.00 0.36 22 8 0.05 -0.12 0.07 -0.02 0.00 0.03 0.01 -0.01 -0.03 23 1 -0.06 0.04 0.07 0.23 -0.02 0.19 -0.15 0.11 0.03 24 1 -0.40 0.09 -0.06 -0.18 0.01 0.02 0.04 -0.23 -0.05 22 23 24 A A A Frequencies -- 788.9699 818.4097 836.2316 Red. masses -- 3.8066 2.3591 2.3977 Frc consts -- 1.3961 0.9310 0.9879 IR Inten -- 29.5967 112.3667 111.8908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.01 0.01 0.02 0.03 0.03 -0.01 0.05 2 6 -0.01 -0.05 -0.06 0.02 -0.00 -0.04 -0.01 0.02 -0.02 3 6 -0.01 0.12 0.08 -0.01 -0.02 0.00 -0.03 -0.06 -0.03 4 6 0.01 0.15 -0.03 -0.01 -0.02 -0.01 -0.03 -0.08 0.04 5 6 0.12 -0.06 0.08 -0.04 0.01 -0.10 -0.12 0.04 0.08 6 6 -0.14 -0.15 -0.06 0.03 0.08 0.11 0.07 0.02 -0.11 7 6 -0.08 0.05 0.03 0.00 0.03 0.03 0.06 0.00 -0.04 8 6 0.02 0.06 -0.14 0.01 -0.03 0.05 0.01 -0.01 0.07 9 6 0.11 -0.11 0.05 -0.01 -0.03 -0.06 -0.04 0.03 -0.06 10 6 0.07 -0.00 0.04 -0.03 0.00 0.01 -0.02 -0.01 -0.01 11 1 -0.31 0.14 0.02 0.03 0.09 0.01 0.11 0.06 -0.00 12 1 0.26 0.11 -0.35 -0.05 -0.04 0.02 -0.10 -0.12 0.08 13 1 0.15 -0.10 0.06 0.00 -0.12 0.17 -0.08 -0.02 0.05 14 1 -0.10 -0.06 0.06 -0.04 0.19 -0.03 0.08 0.15 -0.04 15 1 0.04 0.08 0.16 0.00 -0.04 -0.57 -0.06 0.04 0.46 16 1 -0.21 -0.07 -0.05 0.12 -0.01 -0.45 0.04 0.02 0.50 17 1 0.31 0.01 0.02 -0.11 -0.30 -0.11 0.17 0.27 0.00 18 7 0.12 -0.04 -0.05 0.15 -0.06 0.02 0.12 -0.04 -0.07 19 8 -0.10 -0.09 0.03 -0.09 -0.09 0.00 -0.07 -0.07 0.02 20 8 -0.02 0.13 0.03 -0.02 0.12 -0.00 0.01 0.11 0.01 21 1 -0.13 0.11 -0.32 -0.06 -0.01 0.34 0.13 -0.08 -0.41 22 8 -0.01 -0.04 0.02 0.00 0.00 0.01 0.00 0.03 0.00 23 1 -0.11 -0.00 -0.12 0.04 -0.05 -0.04 0.02 -0.07 -0.09 24 1 -0.05 0.21 0.00 0.00 0.12 0.02 0.14 0.08 0.04 25 26 27 A A A Frequencies -- 856.4369 892.6410 903.8663 Red. masses -- 2.1153 2.7942 2.7611 Frc consts -- 0.9141 1.3118 1.3290 IR Inten -- 29.4796 38.4774 23.3972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.12 -0.00 -0.14 0.02 0.05 0.20 0.00 2 6 -0.03 -0.02 -0.10 -0.10 0.03 -0.04 -0.06 -0.02 0.01 3 6 0.01 0.03 -0.03 -0.05 -0.06 0.03 -0.04 -0.03 -0.01 4 6 0.00 0.01 0.06 -0.01 -0.15 0.01 -0.04 -0.09 -0.01 5 6 0.09 -0.03 -0.08 0.12 -0.03 0.01 0.09 -0.04 0.04 6 6 -0.02 -0.02 0.02 0.02 0.12 0.01 0.07 0.09 -0.02 7 6 -0.01 0.00 -0.04 -0.04 -0.02 0.02 0.00 0.04 -0.00 8 6 -0.03 0.03 0.11 -0.01 -0.00 -0.05 -0.05 0.01 -0.01 9 6 -0.00 -0.06 -0.09 0.02 0.21 0.02 -0.15 -0.13 0.04 10 6 0.06 -0.03 0.00 0.08 -0.06 0.07 0.16 -0.04 -0.07 11 1 0.04 0.33 -0.00 -0.33 0.06 0.04 -0.05 -0.07 -0.08 12 1 0.07 -0.13 -0.13 0.18 -0.23 -0.34 0.18 -0.11 -0.21 13 1 -0.14 -0.22 0.28 0.03 0.32 -0.28 -0.36 -0.18 0.08 14 1 0.15 0.36 -0.05 -0.14 -0.20 -0.01 -0.25 -0.12 0.04 15 1 0.04 0.01 -0.07 -0.14 -0.06 -0.18 -0.07 0.04 0.08 16 1 -0.07 0.03 0.18 -0.07 0.25 -0.15 0.04 0.13 -0.02 17 1 0.02 0.12 -0.03 0.17 0.02 -0.00 0.11 -0.08 0.03 18 7 -0.06 0.02 0.06 -0.00 -0.00 0.01 -0.01 0.00 -0.01 19 8 0.03 0.05 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 20 8 -0.00 -0.06 -0.01 -0.00 0.01 0.00 0.01 0.01 0.00 21 1 -0.03 -0.01 -0.09 -0.03 -0.16 -0.12 -0.13 -0.11 -0.03 22 8 -0.01 0.02 0.02 -0.00 0.08 -0.01 0.04 -0.00 0.01 23 1 -0.14 -0.12 -0.32 -0.06 -0.16 -0.16 -0.13 0.54 0.27 24 1 0.19 0.44 0.09 0.11 0.05 0.01 -0.17 0.01 0.02 28 29 30 A A A Frequencies -- 936.5730 969.3700 1026.0941 Red. masses -- 2.1714 1.5388 1.4756 Frc consts -- 1.1222 0.8519 0.9153 IR Inten -- 44.3528 8.0151 2.6539 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.00 -0.04 -0.02 0.02 0.03 0.01 0.02 2 6 0.05 -0.00 -0.01 0.00 -0.00 -0.03 -0.04 -0.00 -0.01 3 6 -0.05 0.03 0.00 0.03 0.00 0.08 -0.03 -0.05 -0.01 4 6 -0.11 -0.05 -0.05 0.07 0.00 -0.12 -0.00 0.04 0.06 5 6 0.15 -0.10 0.06 -0.04 0.02 0.07 0.02 -0.01 -0.04 6 6 0.03 0.12 -0.04 0.01 0.00 -0.02 -0.03 -0.01 0.10 7 6 -0.03 0.05 -0.03 0.00 -0.02 -0.06 0.01 0.05 -0.11 8 6 -0.00 -0.02 0.01 -0.01 0.00 0.02 0.01 -0.02 0.00 9 6 0.06 -0.05 -0.01 -0.02 0.03 -0.02 0.01 0.02 0.00 10 6 -0.11 0.06 -0.00 0.04 -0.02 0.01 -0.02 -0.02 -0.01 11 1 0.21 0.01 0.02 -0.04 0.14 0.00 0.02 -0.07 -0.01 12 1 -0.19 0.13 0.27 0.06 -0.09 -0.10 -0.07 -0.11 0.04 13 1 0.20 -0.06 0.07 -0.11 0.01 0.00 0.06 0.04 -0.04 14 1 0.24 0.12 -0.00 0.07 0.05 -0.02 0.04 -0.01 -0.00 15 1 -0.23 0.05 0.22 -0.09 0.02 0.48 -0.09 0.11 0.60 16 1 -0.08 0.26 0.00 0.00 0.01 -0.05 0.11 -0.16 -0.56 17 1 0.11 -0.24 0.05 -0.20 -0.27 0.08 0.09 -0.21 -0.07 18 7 -0.02 0.01 -0.00 -0.01 -0.00 -0.04 0.01 -0.00 0.03 19 8 -0.00 0.00 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 20 8 0.01 0.01 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.00 21 1 -0.51 -0.11 0.07 -0.03 0.03 0.69 0.23 0.06 -0.27 22 8 -0.01 -0.02 0.01 -0.00 0.01 0.00 0.01 0.02 0.00 23 1 0.18 -0.17 0.00 -0.06 -0.05 -0.09 0.01 0.04 0.03 24 1 0.05 -0.08 -0.00 -0.05 0.18 0.01 0.05 -0.04 0.02 31 32 33 A A A Frequencies -- 1037.9696 1065.5824 1073.3981 Red. masses -- 2.2611 2.2761 2.4952 Frc consts -- 1.4353 1.5227 1.6938 IR Inten -- 23.5919 5.7555 2.8505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.11 -0.05 0.01 -0.05 0.12 0.08 -0.10 -0.08 2 6 0.10 0.02 0.04 -0.01 -0.01 -0.13 -0.08 0.01 0.02 3 6 0.07 0.09 -0.02 -0.04 -0.05 0.07 -0.09 -0.13 -0.03 4 6 -0.01 -0.07 0.05 0.02 0.00 -0.01 0.02 0.06 -0.01 5 6 -0.07 0.01 -0.02 0.01 0.01 0.00 0.06 -0.03 0.01 6 6 0.05 0.07 0.05 0.00 -0.02 0.00 -0.01 -0.05 -0.05 7 6 -0.00 -0.09 -0.04 0.00 0.03 0.04 0.01 0.13 0.00 8 6 -0.06 0.04 0.00 -0.01 -0.01 -0.12 -0.02 -0.04 0.06 9 6 -0.06 -0.06 0.02 -0.07 -0.03 0.15 -0.06 -0.05 -0.04 10 6 0.09 0.12 0.02 0.02 0.09 -0.14 0.05 0.14 0.08 11 1 -0.02 0.22 0.01 0.42 0.04 -0.11 -0.10 0.24 0.07 12 1 0.29 0.54 -0.08 -0.09 0.21 0.28 0.16 0.25 -0.10 13 1 -0.17 -0.09 0.06 -0.27 0.05 -0.15 0.00 -0.09 0.11 14 1 -0.26 -0.05 0.03 0.21 -0.26 0.09 -0.34 0.05 -0.01 15 1 -0.11 -0.08 0.26 0.10 0.03 -0.12 0.11 0.15 -0.08 16 1 0.08 0.06 -0.29 0.04 -0.06 -0.03 0.04 -0.13 0.27 17 1 0.01 -0.05 -0.05 -0.05 -0.00 0.02 -0.02 -0.20 0.01 18 7 0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.00 0.00 19 8 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 20 8 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 21 1 -0.08 -0.10 -0.29 0.16 0.03 0.06 0.29 0.12 0.21 22 8 -0.03 -0.03 -0.01 -0.00 0.03 0.02 0.01 0.04 -0.01 23 1 -0.01 -0.21 -0.11 -0.11 -0.09 -0.22 0.29 -0.24 0.08 24 1 0.05 -0.07 -0.06 0.44 -0.05 0.09 0.02 -0.29 -0.07 34 35 36 A A A Frequencies -- 1094.0460 1132.0623 1145.0355 Red. masses -- 1.3816 1.3455 1.3390 Frc consts -- 0.9743 1.0160 1.0344 IR Inten -- 6.5498 118.7911 15.6972 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.05 2 6 -0.03 -0.01 -0.01 0.02 0.01 0.00 0.04 0.03 0.09 3 6 -0.03 -0.01 0.02 -0.00 -0.01 0.02 -0.05 -0.06 -0.01 4 6 -0.02 -0.04 -0.09 0.01 -0.00 -0.04 -0.02 -0.01 0.01 5 6 0.03 0.07 0.00 -0.06 0.03 -0.01 0.02 0.00 0.00 6 6 -0.02 -0.03 0.09 0.01 -0.00 -0.03 0.00 -0.00 0.01 7 6 0.02 -0.02 -0.02 0.00 0.00 0.02 0.01 0.02 0.02 8 6 0.01 0.02 0.01 0.00 -0.00 -0.01 -0.04 0.02 -0.07 9 6 -0.00 -0.03 -0.01 -0.00 0.00 0.01 -0.01 -0.00 0.04 10 6 -0.01 0.03 0.01 0.00 -0.01 -0.01 0.01 -0.02 0.01 11 1 0.01 0.04 0.01 0.02 0.01 -0.01 0.09 0.36 0.01 12 1 -0.01 0.04 0.01 0.00 -0.00 0.00 0.01 -0.07 -0.04 13 1 -0.01 -0.05 0.04 -0.02 0.01 -0.01 -0.25 -0.01 -0.03 14 1 -0.02 0.03 0.00 0.01 -0.01 0.00 0.55 0.05 0.01 15 1 0.12 0.01 0.09 0.00 -0.00 -0.03 0.11 0.03 -0.03 16 1 0.06 -0.11 -0.21 -0.01 0.00 0.10 -0.00 0.01 -0.07 17 1 0.29 0.82 -0.00 0.86 -0.30 -0.34 -0.00 0.03 0.01 18 7 -0.00 -0.01 -0.00 0.04 -0.01 0.07 -0.00 0.00 0.00 19 8 0.01 -0.01 -0.00 -0.00 0.07 -0.01 -0.00 -0.01 -0.00 20 8 -0.01 -0.00 0.00 -0.05 -0.05 -0.00 0.00 0.01 -0.00 21 1 -0.23 -0.06 0.22 -0.04 0.00 0.11 0.18 0.02 -0.06 22 8 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 23 1 0.10 -0.04 0.04 -0.01 -0.01 -0.01 0.22 -0.21 0.03 24 1 0.00 -0.07 -0.01 -0.02 0.05 0.00 -0.42 0.36 -0.03 37 38 39 A A A Frequencies -- 1170.5810 1193.5711 1214.5706 Red. masses -- 1.4448 2.4267 1.7828 Frc consts -- 1.1665 2.0369 1.5495 IR Inten -- 6.9134 35.9628 32.0932 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.00 -0.10 0.07 0.06 0.00 0.04 0.01 2 6 -0.06 -0.02 -0.02 0.19 0.05 0.01 -0.02 -0.01 0.01 3 6 -0.02 0.03 -0.00 -0.11 -0.14 -0.01 -0.00 -0.02 -0.00 4 6 -0.01 -0.08 0.01 -0.05 -0.01 -0.03 -0.03 0.04 -0.00 5 6 -0.01 0.06 -0.00 0.05 0.01 0.00 0.01 -0.02 0.00 6 6 -0.05 -0.00 -0.01 -0.01 -0.01 0.00 -0.05 -0.03 -0.00 7 6 0.04 -0.07 0.01 0.02 0.05 -0.01 -0.01 -0.04 -0.00 8 6 0.01 0.10 -0.00 -0.07 0.02 0.03 0.23 -0.00 0.03 9 6 0.03 -0.04 -0.01 0.08 0.05 -0.04 -0.02 0.06 -0.02 10 6 -0.03 0.01 0.02 -0.00 -0.11 -0.05 -0.02 -0.01 -0.02 11 1 -0.02 -0.04 0.02 -0.11 -0.42 -0.05 0.01 -0.03 -0.02 12 1 -0.01 0.07 0.02 0.24 0.56 0.00 0.03 0.19 0.05 13 1 0.00 -0.06 0.03 -0.00 0.02 0.00 -0.69 -0.05 0.03 14 1 0.02 0.07 -0.00 -0.34 0.01 -0.02 -0.19 -0.07 -0.02 15 1 0.49 0.02 0.09 0.23 0.10 0.04 -0.38 -0.12 -0.03 16 1 -0.48 0.52 -0.14 -0.06 0.05 0.02 -0.20 0.16 -0.05 17 1 -0.04 -0.21 -0.02 0.01 0.09 0.02 -0.01 0.00 0.01 18 7 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 19 8 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 20 8 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 21 1 0.31 -0.03 0.05 0.19 0.04 0.13 -0.06 0.04 -0.04 22 8 0.01 -0.00 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.00 23 1 0.09 -0.01 0.05 -0.00 -0.12 -0.09 0.25 -0.24 0.01 24 1 0.06 -0.13 0.00 0.10 0.15 0.05 -0.05 0.06 0.01 40 41 42 A A A Frequencies -- 1245.4547 1278.3380 1287.1919 Red. masses -- 1.5604 1.3501 1.4543 Frc consts -- 1.4261 1.2999 1.4196 IR Inten -- 0.9990 6.0929 54.5485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.01 -0.03 -0.01 -0.03 -0.00 -0.06 -0.03 2 6 0.07 0.03 0.03 0.07 0.02 -0.02 0.10 0.03 0.01 3 6 0.02 -0.06 -0.01 0.00 -0.06 0.02 -0.07 0.02 -0.01 4 6 -0.03 0.04 0.00 -0.01 0.03 0.00 -0.06 -0.01 -0.03 5 6 0.00 0.03 -0.01 0.00 0.01 -0.00 0.01 -0.06 0.01 6 6 -0.05 -0.01 -0.00 -0.02 -0.00 -0.00 0.01 -0.02 0.01 7 6 0.06 0.03 0.00 0.02 0.02 0.01 -0.01 -0.01 -0.00 8 6 0.07 -0.09 0.04 0.03 -0.04 -0.02 0.06 0.06 0.01 9 6 -0.06 0.01 0.03 -0.05 0.01 -0.04 -0.00 -0.03 0.01 10 6 0.03 0.04 -0.05 0.00 0.00 0.10 -0.01 0.03 0.01 11 1 0.14 0.20 -0.04 -0.25 -0.05 0.09 0.05 0.18 0.02 12 1 -0.14 -0.32 0.02 0.09 0.07 -0.07 -0.13 -0.24 0.02 13 1 0.18 0.06 -0.03 -0.29 -0.04 0.02 0.07 -0.02 0.02 14 1 -0.32 -0.13 0.03 0.53 0.16 -0.05 -0.10 -0.00 0.01 15 1 0.41 0.10 0.07 0.12 0.03 0.01 -0.35 -0.08 -0.05 16 1 -0.27 0.25 -0.08 -0.06 0.05 -0.04 -0.09 0.12 -0.03 17 1 -0.07 -0.02 0.01 -0.02 -0.03 -0.00 0.10 0.17 0.01 18 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 19 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 20 8 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 21 1 -0.40 -0.03 -0.11 -0.22 -0.01 -0.06 0.58 0.11 0.19 22 8 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.02 0.00 -0.00 23 1 -0.18 0.08 -0.05 -0.27 0.30 0.03 -0.36 0.35 -0.01 24 1 -0.14 0.20 -0.01 0.30 -0.40 -0.04 0.01 -0.03 -0.03 43 44 45 A A A Frequencies -- 1349.5282 1366.3192 1377.8287 Red. masses -- 2.3965 1.3876 1.9612 Frc consts -- 2.5715 1.5262 2.1937 IR Inten -- 2.2267 4.7465 5.8072 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.02 -0.09 0.10 -0.03 0.12 -0.06 -0.01 2 6 0.03 0.01 0.00 0.02 0.00 -0.02 -0.04 -0.01 -0.01 3 6 -0.05 -0.00 -0.01 0.01 -0.02 0.01 0.02 -0.05 0.01 4 6 -0.04 -0.10 0.01 0.01 0.01 -0.00 0.05 0.04 0.01 5 6 0.12 0.27 0.00 -0.02 -0.03 -0.00 -0.03 -0.08 -0.00 6 6 -0.04 -0.06 -0.02 0.01 0.02 0.00 0.02 0.02 0.01 7 6 -0.03 -0.03 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 8 6 0.02 0.05 0.01 -0.04 0.01 -0.00 -0.06 0.01 -0.01 9 6 0.08 -0.00 0.01 0.07 0.01 0.02 0.09 0.03 0.00 10 6 -0.05 -0.01 0.01 -0.00 -0.06 0.02 -0.10 -0.10 0.00 11 1 0.12 0.26 0.02 0.19 0.59 0.02 0.20 0.42 0.02 12 1 -0.07 -0.02 0.04 -0.07 -0.28 -0.04 0.10 0.46 0.06 13 1 -0.25 -0.05 0.03 -0.09 -0.02 0.05 -0.24 -0.02 0.01 14 1 -0.22 -0.03 0.02 -0.21 -0.12 0.03 -0.18 -0.03 0.01 15 1 -0.06 -0.04 -0.00 0.05 0.01 0.01 0.05 0.02 0.01 16 1 0.27 -0.46 0.17 0.00 0.03 -0.00 -0.04 0.11 -0.04 17 1 -0.10 -0.44 -0.01 0.02 0.04 -0.00 -0.10 0.12 0.04 18 7 -0.02 0.01 0.01 -0.01 0.00 0.00 0.06 -0.03 -0.04 19 8 0.01 -0.04 -0.01 -0.00 -0.00 -0.00 -0.01 0.07 0.02 20 8 -0.00 0.01 0.00 0.01 0.01 -0.00 -0.04 -0.04 0.01 21 1 -0.15 -0.13 -0.08 -0.01 0.01 0.00 -0.16 0.00 -0.04 22 8 -0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.03 -0.00 23 1 -0.20 0.24 0.01 0.18 -0.19 -0.02 -0.30 0.43 0.04 24 1 -0.03 -0.03 -0.02 0.32 -0.49 -0.05 -0.18 0.10 0.00 46 47 48 A A A Frequencies -- 1382.9749 1405.4603 1435.4124 Red. masses -- 5.0731 1.6535 1.3252 Frc consts -- 5.7168 1.9244 1.6087 IR Inten -- 296.3904 7.7886 91.3386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 -0.00 0.00 0.04 -0.00 -0.01 0.00 -0.01 2 6 0.04 0.02 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 3 6 -0.07 -0.00 -0.01 -0.00 0.04 -0.00 0.02 -0.09 0.01 4 6 0.01 -0.07 0.02 -0.03 -0.02 -0.00 0.01 0.03 0.00 5 6 0.10 0.08 -0.00 0.03 0.05 -0.00 -0.02 0.01 -0.01 6 6 0.04 -0.06 0.02 -0.02 -0.04 0.00 0.02 -0.03 0.01 7 6 -0.01 0.03 0.00 0.04 0.01 0.00 0.01 -0.00 0.00 8 6 -0.02 0.05 -0.01 0.07 -0.02 0.02 -0.00 0.09 0.00 9 6 -0.00 -0.03 0.01 -0.15 0.03 0.00 0.00 -0.07 0.04 10 6 0.05 0.07 0.00 0.00 -0.13 -0.01 0.00 -0.00 -0.00 11 1 -0.09 -0.23 -0.01 0.11 0.41 -0.01 0.03 0.02 -0.00 12 1 -0.11 -0.37 -0.04 0.23 0.45 -0.01 0.01 -0.02 -0.02 13 1 0.12 -0.02 -0.00 0.61 0.13 -0.01 0.06 0.21 -0.62 14 1 0.08 0.02 0.01 0.19 -0.04 -0.01 -0.12 0.62 0.09 15 1 -0.27 -0.02 -0.04 -0.22 -0.04 -0.03 -0.24 -0.06 -0.04 16 1 -0.03 0.03 -0.04 -0.08 0.02 -0.00 -0.08 0.09 -0.02 17 1 -0.49 0.06 0.17 -0.02 -0.04 0.00 -0.01 -0.02 -0.01 18 7 0.26 -0.09 -0.16 0.01 0.00 -0.00 -0.01 0.00 0.01 19 8 -0.04 0.25 0.05 0.00 0.00 -0.00 0.00 -0.01 -0.00 20 8 -0.20 -0.17 0.07 -0.01 -0.01 0.00 0.01 0.01 -0.00 21 1 -0.01 -0.08 -0.06 0.07 -0.01 0.01 -0.19 -0.01 -0.04 22 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 23 1 0.16 -0.24 -0.02 0.06 -0.00 0.03 0.04 -0.01 0.08 24 1 0.12 -0.09 -0.01 0.07 -0.07 -0.00 0.08 0.04 -0.01 49 50 51 A A A Frequencies -- 1464.5052 1480.9675 1489.6489 Red. masses -- 1.6769 1.0854 3.6965 Frc consts -- 2.1191 1.4026 4.8329 IR Inten -- 43.9075 14.6663 52.3881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.05 -0.04 -0.05 -0.00 -0.01 0.00 2 6 0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 3 6 -0.02 0.10 -0.01 -0.00 0.00 0.00 0.09 -0.22 0.03 4 6 -0.03 -0.02 -0.01 0.01 -0.00 0.00 -0.08 0.07 -0.01 5 6 0.03 -0.05 0.01 -0.00 0.00 -0.00 0.01 -0.05 0.01 6 6 -0.07 0.11 -0.02 0.00 -0.01 0.00 0.05 0.08 -0.01 7 6 -0.05 -0.05 -0.00 0.01 0.01 0.00 -0.23 -0.13 -0.02 8 6 0.08 -0.09 0.02 -0.01 0.00 -0.00 0.13 0.27 0.01 9 6 -0.02 -0.01 0.02 0.01 0.01 -0.00 -0.07 -0.01 -0.02 10 6 0.00 -0.02 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 11 1 -0.02 0.09 -0.00 -0.01 0.02 -0.00 -0.00 -0.00 -0.01 12 1 0.02 0.06 0.03 -0.02 -0.00 0.02 -0.01 0.00 0.01 13 1 -0.13 0.15 -0.42 -0.01 -0.04 0.11 0.43 -0.08 0.32 14 1 -0.09 0.38 0.06 0.00 -0.11 -0.02 0.13 -0.27 -0.04 15 1 0.53 0.06 0.07 -0.04 -0.00 -0.00 0.44 -0.00 0.06 16 1 0.27 -0.30 0.07 -0.03 0.03 -0.01 0.31 -0.22 0.09 17 1 0.00 0.03 0.03 0.00 -0.00 -0.00 -0.02 -0.05 0.01 18 7 0.03 -0.01 -0.02 -0.00 0.00 0.00 0.01 -0.03 -0.01 19 8 -0.01 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.03 0.01 20 8 -0.02 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 21 1 0.26 0.04 0.07 -0.02 -0.01 -0.00 -0.10 0.08 -0.03 22 8 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.02 -0.00 23 1 0.04 0.03 0.13 0.16 0.12 0.68 0.00 -0.00 0.03 24 1 0.11 0.05 -0.01 0.52 0.44 -0.06 0.02 0.05 -0.00 52 53 54 A A A Frequencies -- 1528.2622 1552.9006 1653.1846 Red. masses -- 1.0870 5.9225 6.4887 Frc consts -- 1.4958 8.4148 10.4485 IR Inten -- 7.8938 14.3936 225.9932 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.04 0.06 -0.00 -0.03 -0.08 0.01 3 6 0.01 -0.00 0.00 -0.32 -0.03 -0.05 0.29 -0.11 0.06 4 6 -0.00 -0.00 -0.00 0.35 0.00 0.06 -0.29 0.04 -0.04 5 6 -0.00 0.00 -0.00 -0.04 -0.10 -0.00 0.08 -0.02 0.01 6 6 0.01 -0.01 0.00 -0.25 0.18 -0.05 -0.30 0.16 -0.05 7 6 -0.01 0.01 -0.00 0.22 -0.13 0.04 0.36 -0.07 0.06 8 6 -0.01 0.00 -0.00 0.06 0.16 0.00 -0.15 0.06 -0.03 9 6 0.01 -0.00 -0.00 -0.04 -0.04 -0.01 0.02 -0.01 -0.01 10 6 0.06 -0.02 -0.04 0.01 0.01 -0.01 0.00 0.02 -0.00 11 1 -0.66 0.25 -0.07 -0.08 0.02 -0.02 -0.03 -0.04 -0.01 12 1 -0.20 0.05 0.67 -0.04 -0.03 0.09 -0.03 -0.04 0.02 13 1 -0.00 -0.01 -0.01 0.25 -0.05 0.12 -0.03 -0.05 0.09 14 1 -0.02 0.00 -0.00 0.04 -0.11 -0.01 -0.04 -0.05 -0.03 15 1 -0.01 0.01 -0.00 -0.19 -0.24 0.00 -0.37 -0.24 -0.03 16 1 -0.01 0.02 -0.00 0.13 -0.34 0.03 0.10 -0.39 0.06 17 1 0.00 -0.00 -0.00 -0.02 -0.05 0.00 -0.01 -0.01 0.01 18 7 -0.00 0.00 0.00 -0.01 0.00 0.01 0.05 -0.00 -0.02 19 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.00 20 8 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.03 -0.02 0.01 21 1 0.00 0.00 -0.00 -0.43 -0.16 -0.03 0.30 0.16 0.03 22 8 0.00 0.00 -0.00 -0.00 -0.03 0.00 -0.00 0.06 -0.01 23 1 0.01 -0.00 -0.02 -0.01 0.00 -0.03 0.02 -0.03 0.01 24 1 -0.02 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.02 0.00 55 56 57 A A A Frequencies -- 1738.5582 1824.2990 2953.1995 Red. masses -- 14.2579 12.3542 1.0777 Frc consts -- 25.3913 24.2246 5.5378 IR Inten -- 218.8766 146.2844 55.1405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.04 -0.06 0.01 0.00 -0.00 -0.00 2 6 0.01 -0.02 0.00 -0.22 0.74 -0.15 -0.00 -0.00 -0.00 3 6 -0.00 -0.02 -0.00 0.11 -0.05 0.03 0.00 -0.00 0.00 4 6 0.00 0.03 0.01 -0.07 0.03 -0.01 -0.00 -0.00 -0.00 5 6 -0.03 -0.06 0.00 0.01 -0.01 -0.00 -0.02 0.01 -0.08 6 6 0.04 0.01 -0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.00 7 6 -0.04 -0.01 -0.00 0.04 0.00 0.01 0.00 0.00 0.00 8 6 0.02 0.02 0.00 -0.04 -0.01 -0.01 -0.00 0.00 -0.00 9 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 11 1 -0.00 -0.00 -0.00 -0.01 0.04 0.00 0.00 0.00 -0.00 12 1 -0.00 -0.00 0.00 0.02 0.01 0.02 -0.00 0.00 -0.00 13 1 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 14 1 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.04 15 1 0.06 0.01 0.02 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 16 1 0.08 -0.01 0.02 0.01 -0.03 0.00 -0.01 -0.00 0.00 17 1 0.02 0.06 0.00 -0.00 0.01 0.00 0.29 -0.10 0.95 18 7 0.27 0.78 -0.02 0.01 0.02 0.00 0.00 -0.00 -0.00 19 8 0.02 -0.38 -0.06 0.00 -0.01 -0.00 -0.00 0.00 0.00 20 8 -0.25 -0.27 0.07 -0.00 -0.01 0.00 -0.00 -0.00 0.00 21 1 -0.08 0.03 -0.03 0.08 0.08 0.03 -0.00 0.01 0.00 22 8 -0.00 0.02 -0.00 0.11 -0.50 0.09 -0.00 0.00 -0.00 23 1 0.00 -0.00 -0.00 -0.15 0.15 -0.04 -0.00 -0.00 0.00 24 1 -0.00 0.00 0.00 0.03 -0.02 -0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2972.9459 3030.0738 3073.6394 Red. masses -- 1.0716 1.0714 1.0672 Frc consts -- 5.5805 5.7955 5.9401 IR Inten -- 35.5223 2.1502 14.0597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.02 -0.01 -0.07 -0.01 -0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 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 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 6 -0.00 0.02 -0.07 0.00 -0.00 0.00 -0.00 0.02 0.01 10 6 0.00 -0.00 0.00 0.00 0.00 0.01 0.03 -0.01 -0.06 11 1 0.00 -0.00 -0.06 0.01 0.00 -0.12 -0.04 -0.00 0.87 12 1 -0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.33 0.13 -0.15 13 1 0.01 -0.12 -0.07 -0.00 0.01 0.01 0.03 -0.23 -0.09 14 1 0.05 -0.09 0.98 -0.00 -0.00 -0.00 -0.00 0.00 0.02 15 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 17 1 -0.01 0.00 -0.04 0.00 0.00 0.00 -0.00 0.00 -0.00 18 7 -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 8 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 0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 23 1 -0.00 -0.00 0.00 0.14 0.13 -0.09 0.06 0.05 -0.03 24 1 0.00 0.00 -0.00 0.04 0.01 0.97 0.00 0.00 0.10 61 62 63 A A A Frequencies -- 3090.0317 3131.5636 3134.5796 Red. masses -- 1.0862 1.0991 1.0937 Frc consts -- 6.1107 6.3502 6.3315 IR Inten -- 2.4473 2.5809 0.3633 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.05 -0.05 0.04 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 6 0.00 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 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 0.01 -0.07 -0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 10 6 0.01 -0.00 -0.02 -0.06 0.03 -0.06 0.01 -0.00 0.02 11 1 -0.01 -0.00 0.23 -0.03 0.00 0.36 0.01 -0.00 -0.15 12 1 -0.09 0.04 -0.04 0.78 -0.31 0.31 -0.15 0.06 -0.06 13 1 -0.11 0.88 0.35 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 0.01 -0.03 0.12 -0.00 -0.00 0.03 0.00 0.00 -0.01 15 1 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 7 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 8 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 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 0.02 0.02 -0.01 0.16 0.15 -0.08 0.66 0.60 -0.31 24 1 0.00 0.00 0.01 -0.00 0.00 0.01 -0.02 -0.01 -0.21 64 65 66 A A A Frequencies -- 3218.4550 3221.8697 3241.5682 Red. masses -- 1.0912 1.0911 1.0951 Frc consts -- 6.6596 6.6733 6.7799 IR Inten -- 1.5349 27.6477 15.3812 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 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 0.02 -0.09 0.01 -0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.07 -0.05 -0.00 7 6 0.02 -0.08 0.01 -0.00 0.00 -0.00 0.01 -0.02 0.00 8 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 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 -0.00 0.00 -0.00 11 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 -0.17 0.94 -0.11 0.01 -0.04 0.00 -0.05 0.25 -0.03 16 1 -0.19 -0.16 -0.01 0.04 0.03 0.00 0.75 0.61 0.03 17 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 18 7 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 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 1 -0.01 0.05 -0.00 -0.16 0.98 -0.06 0.01 -0.03 0.00 22 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 7 and mass 14.00307 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 192.06607 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1307.074986 3951.082285 5081.967174 X 0.999936 -0.007151 0.008789 Y 0.007165 0.999973 -0.001589 Z -0.008777 0.001651 0.999960 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06627 0.02192 0.01704 Rotational constants (GHZ): 1.38075 0.45677 0.35513 Zero-point vibrational energy 491622.6 (Joules/Mol) 117.50062 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 46.69 68.30 124.16 149.87 253.23 (Kelvin) 278.93 372.81 432.58 437.55 521.12 591.43 614.77 693.86 746.74 760.43 785.01 830.18 883.71 982.51 1016.89 1075.83 1135.15 1177.51 1203.15 1232.22 1284.31 1300.46 1347.52 1394.71 1476.32 1493.41 1533.14 1544.38 1574.09 1628.79 1647.45 1684.20 1717.28 1747.50 1791.93 1839.24 1851.98 1941.67 1965.83 1982.39 1989.79 2022.14 2065.24 2107.10 2130.78 2143.27 2198.83 2234.28 2378.56 2501.40 2624.76 4249.00 4277.41 4359.60 4422.28 4445.87 4505.62 4509.96 4630.64 4635.55 4663.89 Zero-point correction= 0.187249 (Hartree/Particle) Thermal correction to Energy= 0.199026 Thermal correction to Enthalpy= 0.199970 Thermal correction to Gibbs Free Energy= 0.148011 Sum of electronic and zero-point Energies= -666.918165 Sum of electronic and thermal Energies= -666.906388 Sum of electronic and thermal Enthalpies= -666.905444 Sum of electronic and thermal Free Energies= -666.957402 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.891 45.035 109.356 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.663 Rotational 0.889 2.981 31.640 Vibrational 123.113 39.073 36.053 Vibration 1 0.594 1.983 5.673 Vibration 2 0.595 1.979 4.920 Vibration 3 0.601 1.959 3.742 Vibration 4 0.605 1.946 3.375 Vibration 5 0.628 1.872 2.370 Vibration 6 0.635 1.848 2.191 Vibration 7 0.668 1.747 1.668 Vibration 8 0.693 1.672 1.413 Vibration 9 0.695 1.666 1.394 Vibration 10 0.736 1.550 1.113 Vibration 11 0.775 1.446 0.923 Vibration 12 0.789 1.411 0.868 Vibration 13 0.838 1.289 0.704 Vibration 14 0.874 1.208 0.612 Vibration 15 0.883 1.187 0.591 Vibration 16 0.901 1.149 0.553 Vibration 17 0.933 1.081 0.491 Vibration 18 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.830946D-68 -68.080427 -156.760977 Total V=0 0.111720D+19 18.048131 41.557357 Vib (Bot) 0.433085D-82 -82.363427 -189.648799 Vib (Bot) 1 0.637873D+01 0.804734 1.852968 Vib (Bot) 2 0.435553D+01 0.639041 1.471446 Vib (Bot) 3 0.238404D+01 0.377314 0.868798 Vib (Bot) 4 0.196856D+01 0.294149 0.677304 Vib (Bot) 5 0.114271D+01 0.057937 0.133404 Vib (Bot) 6 0.103088D+01 0.013208 0.030413 Vib (Bot) 7 0.749912D+00 -0.124990 -0.287799 Vib (Bot) 8 0.632306D+00 -0.199073 -0.458381 Vib (Bot) 9 0.623895D+00 -0.204888 -0.471772 Vib (Bot) 10 0.505316D+00 -0.296437 -0.682572 Vib (Bot) 11 0.430052D+00 -0.366479 -0.843849 Vib (Bot) 12 0.408644D+00 -0.388655 -0.894911 Vib (Bot) 13 0.346129D+00 -0.460762 -1.060943 Vib (Bot) 14 0.311284D+00 -0.506843 -1.167049 Vib (Bot) 15 0.303008D+00 -0.518546 -1.193996 Vib (Bot) 16 0.288836D+00 -0.539348 -1.241896 Vib (Bot) 17 0.264883D+00 -0.576947 -1.328469 Vib (Bot) 18 0.239549D+00 -0.620606 -1.428998 Vib (V=0) 0.582279D+04 3.765131 8.669535 Vib (V=0) 1 0.689829D+01 0.838742 1.931274 Vib (V=0) 2 0.488413D+01 0.688788 1.585992 Vib (V=0) 3 0.293591D+01 0.467743 1.077018 Vib (V=0) 4 0.253107D+01 0.403304 0.928642 Vib (V=0) 5 0.174731D+01 0.242371 0.558079 Vib (V=0) 6 0.164574D+01 0.216361 0.498188 Vib (V=0) 7 0.140131D+01 0.146536 0.337411 Vib (V=0) 8 0.130611D+01 0.115979 0.267052 Vib (V=0) 9 0.129953D+01 0.113786 0.262001 Vib (V=0) 10 0.121088D+01 0.083100 0.191344 Vib (V=0) 11 0.115950D+01 0.064272 0.147992 Vib (V=0) 12 0.114575D+01 0.059089 0.136057 Vib (V=0) 13 0.110812D+01 0.044585 0.102662 Vib (V=0) 14 0.108898D+01 0.037020 0.085242 Vib (V=0) 15 0.108465D+01 0.035289 0.081256 Vib (V=0) 16 0.107743D+01 0.032389 0.074579 Vib (V=0) 17 0.106583D+01 0.027688 0.063753 Vib (V=0) 18 0.105442D+01 0.023014 0.052993 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.104624D+09 8.019630 18.465880 Rotational 0.183388D+07 6.263370 14.421942 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005741 0.000007627 0.000000942 2 6 -0.000010783 0.000002034 -0.000003232 3 6 0.000013707 -0.000003174 -0.000013823 4 6 -0.000002741 0.000004058 0.000008916 5 6 -0.000003328 -0.000003991 -0.000011406 6 6 0.000000523 0.000000586 0.000008666 7 6 0.000001891 -0.000002789 -0.000004181 8 6 -0.000007344 0.000002168 0.000012945 9 6 0.000013118 0.000003210 -0.000003417 10 6 0.000001293 -0.000005750 -0.000002507 11 1 -0.000000663 0.000000080 0.000000503 12 1 0.000000912 -0.000001282 0.000000218 13 1 -0.000001480 -0.000000833 0.000001484 14 1 -0.000003640 -0.000002032 0.000000050 15 1 -0.000001085 0.000000598 -0.000000503 16 1 -0.000000496 -0.000002509 0.000000193 17 1 -0.000000021 -0.000000310 0.000001074 18 7 0.000006342 -0.000005852 0.000010512 19 8 -0.000012273 0.000007845 -0.000000033 20 8 0.000003545 0.000002807 -0.000004193 21 1 0.000000313 0.000000680 0.000001519 22 8 0.000004058 -0.000000839 -0.000001269 23 1 0.000000786 0.000000067 -0.000000836 24 1 0.000003109 -0.000002396 -0.000001623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013823 RMS 0.000005204 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012526 RMS 0.000002437 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 --- 0.00091 0.00182 0.00308 0.00404 0.00608 Eigenvalues --- 0.01136 0.01328 0.01754 0.01891 0.02102 Eigenvalues --- 0.02318 0.02475 0.02764 0.03222 0.03436 Eigenvalues --- 0.04014 0.04110 0.04277 0.04374 0.05041 Eigenvalues --- 0.05227 0.06531 0.07391 0.07592 0.07881 Eigenvalues --- 0.08331 0.09256 0.10490 0.10841 0.11378 Eigenvalues --- 0.12453 0.12917 0.16267 0.17481 0.17819 Eigenvalues --- 0.18424 0.18808 0.19226 0.20265 0.21560 Eigenvalues --- 0.24921 0.25447 0.26073 0.26401 0.28427 Eigenvalues --- 0.29254 0.30243 0.31331 0.31689 0.32443 Eigenvalues --- 0.32983 0.33619 0.34015 0.34657 0.34824 Eigenvalues --- 0.35260 0.36296 0.36530 0.36904 0.37359 Eigenvalues --- 0.38909 0.46470 0.54920 0.66781 0.83850 Eigenvalues --- 0.88202 Angle between quadratic step and forces= 74.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014609 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85880 -0.00000 0.00000 0.00000 0.00000 2.85880 R2 2.90150 0.00001 0.00000 0.00003 0.00003 2.90152 R3 2.06609 0.00000 0.00000 -0.00000 -0.00000 2.06609 R4 2.08130 -0.00000 0.00000 -0.00001 -0.00001 2.08129 R5 2.88467 0.00001 0.00000 0.00004 0.00004 2.88471 R6 2.28834 -0.00000 0.00000 -0.00001 -0.00001 2.28834 R7 2.58617 0.00001 0.00000 0.00002 0.00002 2.58619 R8 2.70436 -0.00001 0.00000 -0.00003 -0.00003 2.70434 R9 2.78016 -0.00000 0.00000 -0.00001 -0.00001 2.78016 R10 2.05508 0.00000 0.00000 -0.00000 -0.00000 2.05508 R11 2.79098 -0.00000 0.00000 -0.00001 -0.00001 2.79097 R12 2.09788 0.00000 0.00000 -0.00000 -0.00000 2.09787 R13 3.00597 0.00001 0.00000 0.00011 0.00011 3.00608 R14 2.57399 0.00000 0.00000 0.00001 0.00001 2.57400 R15 2.05128 -0.00000 0.00000 -0.00000 -0.00000 2.05128 R16 2.69994 -0.00000 0.00000 -0.00000 -0.00000 2.69994 R17 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05212 R18 2.81752 0.00000 0.00000 0.00002 0.00002 2.81754 R19 2.90802 0.00001 0.00000 0.00003 0.00003 2.90806 R20 2.07210 -0.00000 0.00000 -0.00001 -0.00001 2.07209 R21 2.09171 -0.00000 0.00000 -0.00001 -0.00001 2.09170 R22 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 R23 2.06588 -0.00000 0.00000 -0.00000 -0.00000 2.06588 R24 2.28892 0.00001 0.00000 0.00001 0.00001 2.28893 R25 2.29116 0.00000 0.00000 -0.00001 -0.00001 2.29116 A1 1.95751 -0.00000 0.00000 -0.00004 -0.00004 1.95747 A2 1.88706 0.00000 0.00000 0.00000 0.00000 1.88706 A3 1.87201 0.00000 0.00000 0.00004 0.00004 1.87205 A4 1.95975 0.00000 0.00000 0.00001 0.00001 1.95976 A5 1.92126 -0.00000 0.00000 -0.00003 -0.00003 1.92124 A6 1.86163 0.00000 0.00000 0.00002 0.00002 1.86166 A7 2.03594 -0.00000 0.00000 -0.00001 -0.00001 2.03593 A8 2.17580 0.00000 0.00000 0.00002 0.00002 2.17583 A9 2.07139 -0.00000 0.00000 -0.00001 -0.00001 2.07137 A10 2.06010 -0.00000 0.00000 -0.00001 -0.00001 2.06010 A11 2.12857 0.00000 0.00000 0.00002 0.00002 2.12859 A12 2.09386 -0.00000 0.00000 -0.00001 -0.00001 2.09385 A13 2.11251 -0.00000 0.00000 -0.00001 -0.00001 2.11249 A14 2.08710 0.00000 0.00000 0.00002 0.00002 2.08712 A15 2.08292 -0.00000 0.00000 -0.00001 -0.00001 2.08291 A16 2.03923 0.00000 0.00000 0.00002 0.00002 2.03926 A17 1.85331 -0.00000 0.00000 0.00004 0.00004 1.85335 A18 1.96683 0.00000 0.00000 -0.00002 -0.00002 1.96681 A19 1.86860 -0.00000 0.00000 0.00003 0.00003 1.86863 A20 1.96415 -0.00000 0.00000 -0.00006 -0.00006 1.96409 A21 1.73907 0.00000 0.00000 -0.00001 -0.00001 1.73905 A22 2.09975 -0.00000 0.00000 -0.00001 -0.00001 2.09975 A23 2.05590 0.00000 0.00000 0.00001 0.00001 2.05591 A24 2.12703 0.00000 0.00000 -0.00000 -0.00000 2.12703 A25 2.11022 -0.00000 0.00000 -0.00001 -0.00001 2.11021 A26 2.09797 0.00000 0.00000 0.00002 0.00002 2.09799 A27 2.07398 -0.00000 0.00000 -0.00001 -0.00001 2.07397 A28 2.10073 0.00000 0.00000 0.00002 0.00002 2.10075 A29 2.08570 -0.00000 0.00000 -0.00002 -0.00002 2.08567 A30 2.09609 -0.00000 0.00000 0.00000 0.00000 2.09609 A31 1.98410 -0.00000 0.00000 -0.00006 -0.00006 1.98404 A32 1.91807 -0.00000 0.00000 0.00003 0.00003 1.91810 A33 1.85031 0.00000 0.00000 0.00003 0.00003 1.85033 A34 1.95924 0.00000 0.00000 0.00002 0.00002 1.95926 A35 1.90979 -0.00000 0.00000 -0.00006 -0.00006 1.90973 A36 1.83290 0.00000 0.00000 0.00006 0.00006 1.83297 A37 1.94620 0.00000 0.00000 -0.00004 -0.00004 1.94616 A38 1.92246 -0.00000 0.00000 0.00001 0.00001 1.92247 A39 1.92170 -0.00000 0.00000 0.00000 0.00000 1.92170 A40 1.90793 0.00000 0.00000 0.00002 0.00002 1.90795 A41 1.90125 -0.00000 0.00000 -0.00000 -0.00000 1.90125 A42 1.86227 -0.00000 0.00000 0.00001 0.00001 1.86228 A43 2.01406 0.00000 0.00000 0.00000 0.00000 2.01406 A44 2.01232 -0.00000 0.00000 -0.00002 -0.00002 2.01230 A45 2.25583 0.00000 0.00000 0.00002 0.00002 2.25585 D1 0.55264 -0.00000 0.00000 -0.00001 -0.00001 0.55263 D2 -2.60047 0.00000 0.00000 0.00007 0.00007 -2.60040 D3 2.72277 -0.00000 0.00000 -0.00003 -0.00003 2.72274 D4 -0.43034 0.00000 0.00000 0.00005 0.00005 -0.43029 D5 -1.55881 0.00000 0.00000 0.00002 0.00002 -1.55879 D6 1.57126 0.00000 0.00000 0.00010 0.00010 1.57137 D7 -0.96026 -0.00000 0.00000 -0.00011 -0.00011 -0.96037 D8 1.16128 -0.00000 0.00000 -0.00011 -0.00011 1.16117 D9 -3.07282 -0.00000 0.00000 -0.00009 -0.00009 -3.07291 D10 -3.08943 -0.00000 0.00000 -0.00009 -0.00009 -3.08953 D11 -0.96790 0.00000 0.00000 -0.00009 -0.00009 -0.96799 D12 1.08119 0.00000 0.00000 -0.00007 -0.00007 1.08112 D13 1.12255 -0.00000 0.00000 -0.00011 -0.00011 1.12244 D14 -3.03910 0.00000 0.00000 -0.00010 -0.00010 -3.03920 D15 -0.99001 0.00000 0.00000 -0.00008 -0.00008 -0.99009 D16 3.01147 0.00000 0.00000 0.00005 0.00005 3.01152 D17 -0.09149 0.00000 0.00000 0.00002 0.00002 -0.09147 D18 -0.11932 -0.00000 0.00000 -0.00003 -0.00003 -0.11935 D19 3.06090 -0.00000 0.00000 -0.00006 -0.00006 3.06085 D20 3.08848 -0.00000 0.00000 -0.00009 -0.00009 3.08840 D21 -0.01385 -0.00000 0.00000 -0.00007 -0.00007 -0.01392 D22 -0.09095 -0.00000 0.00000 -0.00006 -0.00006 -0.09100 D23 3.08990 -0.00000 0.00000 -0.00004 -0.00004 3.08986 D24 3.13770 0.00000 0.00000 0.00015 0.00015 3.13785 D25 0.03536 -0.00000 0.00000 0.00009 0.00009 0.03545 D26 0.03548 0.00000 0.00000 0.00012 0.00012 0.03559 D27 -3.06686 -0.00000 0.00000 0.00006 0.00006 -3.06681 D28 0.14357 0.00000 0.00000 -0.00006 -0.00006 0.14352 D29 -1.93851 0.00000 0.00000 -0.00014 -0.00014 -1.93865 D30 2.45827 -0.00000 0.00000 -0.00014 -0.00014 2.45814 D31 -3.03719 0.00000 0.00000 -0.00007 -0.00007 -3.03726 D32 1.16392 -0.00000 0.00000 -0.00016 -0.00016 1.16376 D33 -0.72249 -0.00000 0.00000 -0.00015 -0.00015 -0.72264 D34 -0.14632 0.00000 0.00000 0.00012 0.00012 -0.14620 D35 3.02846 0.00000 0.00000 0.00010 0.00010 3.02856 D36 1.92754 0.00000 0.00000 0.00021 0.00021 1.92775 D37 -1.18086 0.00000 0.00000 0.00019 0.00019 -1.18067 D38 -2.46224 0.00000 0.00000 0.00019 0.00019 -2.46205 D39 0.71255 0.00000 0.00000 0.00017 0.00017 0.71271 D40 0.43360 -0.00000 0.00000 -0.00010 -0.00010 0.43350 D41 -2.75103 0.00000 0.00000 -0.00001 -0.00001 -2.75104 D42 2.78449 -0.00000 0.00000 -0.00015 -0.00015 2.78434 D43 -0.40014 0.00000 0.00000 -0.00005 -0.00005 -0.40019 D44 -1.52431 -0.00000 0.00000 -0.00014 -0.00014 -1.52444 D45 1.57425 0.00000 0.00000 -0.00004 -0.00004 1.57421 D46 0.09790 -0.00000 0.00000 -0.00007 -0.00007 0.09783 D47 -3.09276 -0.00000 0.00000 -0.00008 -0.00008 -3.09284 D48 -3.07827 -0.00000 0.00000 -0.00005 -0.00005 -3.07832 D49 0.01426 -0.00000 0.00000 -0.00006 -0.00006 0.01420 D50 -0.03973 0.00000 0.00000 -0.00005 -0.00005 -0.03978 D51 3.06237 0.00000 0.00000 0.00001 0.00001 3.06238 D52 -3.13292 0.00000 0.00000 -0.00004 -0.00004 -3.13296 D53 -0.03082 0.00000 0.00000 0.00002 0.00002 -0.03080 D54 -0.44791 -0.00000 0.00000 -0.00020 -0.00020 -0.44811 D55 -2.66042 0.00000 0.00000 -0.00020 -0.00020 -2.66061 D56 1.65071 -0.00000 0.00000 -0.00030 -0.00030 1.65042 D57 2.73283 -0.00000 0.00000 -0.00026 -0.00026 2.73257 D58 0.52032 -0.00000 0.00000 -0.00025 -0.00025 0.52007 D59 -1.45174 -0.00000 0.00000 -0.00035 -0.00035 -1.45209 D60 0.91171 0.00000 0.00000 0.00022 0.00022 0.91193 D61 -1.21823 0.00000 0.00000 0.00022 0.00022 -1.21801 D62 3.03616 0.00000 0.00000 0.00020 0.00020 3.03636 D63 3.10249 0.00000 0.00000 0.00022 0.00022 3.10271 D64 0.97255 0.00000 0.00000 0.00022 0.00022 0.97277 D65 -1.05625 -0.00000 0.00000 0.00020 0.00020 -1.05605 D66 -1.15299 0.00000 0.00000 0.00027 0.00027 -1.15273 D67 3.00025 0.00000 0.00000 0.00027 0.00027 3.00052 D68 0.97145 0.00000 0.00000 0.00025 0.00025 0.97170 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000731 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-4.655104D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5128 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5354 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,24) 1.1014 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5265 -DE/DX = 0.0 ! ! R6 R(2,22) 1.2109 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3685 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4311 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4712 -DE/DX = 0.0 ! ! R10 R(4,21) 1.0875 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4769 -DE/DX = 0.0 ! ! R12 R(5,17) 1.1101 -DE/DX = 0.0 ! ! R13 R(5,18) 1.5907 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3621 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0855 -DE/DX = 0.0 ! ! R16 R(7,8) 1.4287 -DE/DX = 0.0 ! ! R17 R(7,15) 1.0859 -DE/DX = 0.0 ! ! R18 R(8,9) 1.491 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5389 -DE/DX = 0.0 ! ! R20 R(9,13) 1.0965 -DE/DX = 0.0 ! ! R21 R(9,14) 1.1069 -DE/DX = 0.0 ! ! R22 R(10,11) 1.0966 -DE/DX = 0.0 ! ! R23 R(10,12) 1.0932 -DE/DX = 0.0 ! ! R24 R(18,19) 1.2112 -DE/DX = 0.0 ! ! R25 R(18,20) 1.2124 -DE/DX = 0.0 ! ! A1 A(2,1,10) 112.1569 -DE/DX = 0.0 ! ! A2 A(2,1,23) 108.1204 -DE/DX = 0.0 ! ! A3 A(2,1,24) 107.2584 -DE/DX = 0.0 ! ! A4 A(10,1,23) 112.2856 -DE/DX = 0.0 ! ! A5 A(10,1,24) 110.0803 -DE/DX = 0.0 ! ! A6 A(23,1,24) 106.6638 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6508 -DE/DX = 0.0 ! ! A8 A(1,2,22) 124.6644 -DE/DX = 0.0 ! ! A9 A(3,2,22) 118.6816 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.0351 -DE/DX = 0.0 ! ! A11 A(2,3,8) 121.9583 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.9696 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.0376 -DE/DX = 0.0 ! ! A14 A(3,4,21) 119.5819 -DE/DX = 0.0 ! ! A15 A(5,4,21) 119.3427 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.8395 -DE/DX = 0.0 ! ! A17 A(4,5,17) 106.1868 -DE/DX = 0.0 ! ! A18 A(4,5,18) 112.6909 -DE/DX = 0.0 ! ! A19 A(6,5,17) 107.0627 -DE/DX = 0.0 ! ! A20 A(6,5,18) 112.5373 -DE/DX = 0.0 ! ! A21 A(17,5,18) 99.6412 -DE/DX = 0.0 ! ! A22 A(5,6,7) 120.3071 -DE/DX = 0.0 ! ! A23 A(5,6,16) 117.7945 -DE/DX = 0.0 ! ! A24 A(7,6,16) 121.8701 -DE/DX = 0.0 ! ! A25 A(6,7,8) 120.9067 -DE/DX = 0.0 ! ! A26 A(6,7,15) 120.2046 -DE/DX = 0.0 ! ! A27 A(8,7,15) 118.8303 -DE/DX = 0.0 ! ! A28 A(3,8,7) 120.363 -DE/DX = 0.0 ! ! A29 A(3,8,9) 119.5016 -DE/DX = 0.0 ! ! A30 A(7,8,9) 120.0971 -DE/DX = 0.0 ! ! A31 A(8,9,10) 113.6806 -DE/DX = 0.0 ! ! A32 A(8,9,13) 109.8974 -DE/DX = 0.0 ! ! A33 A(8,9,14) 106.0147 -DE/DX = 0.0 ! ! A34 A(10,9,13) 112.2562 -DE/DX = 0.0 ! ! A35 A(10,9,14) 109.4232 -DE/DX = 0.0 ! ! A36 A(13,9,14) 105.0176 -DE/DX = 0.0 ! ! A37 A(1,10,9) 111.509 -DE/DX = 0.0 ! ! A38 A(1,10,11) 110.1488 -DE/DX = 0.0 ! ! A39 A(1,10,12) 110.1052 -DE/DX = 0.0 ! ! A40 A(9,10,11) 109.3161 -DE/DX = 0.0 ! ! A41 A(9,10,12) 108.9337 -DE/DX = 0.0 ! ! A42 A(11,10,12) 106.7 -DE/DX = 0.0 ! ! A43 A(5,18,19) 115.3971 -DE/DX = 0.0 ! ! A44 A(5,18,20) 115.2974 -DE/DX = 0.0 ! ! A45 A(19,18,20) 129.2495 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 31.6642 -DE/DX = 0.0 ! ! D2 D(10,1,2,22) -148.9958 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 156.0031 -DE/DX = 0.0 ! ! D4 D(23,1,2,22) -24.6569 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) -89.3132 -DE/DX = 0.0 ! ! D6 D(24,1,2,22) 90.0268 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) -55.0186 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 66.5362 -DE/DX = 0.0 ! ! D9 D(2,1,10,12) -176.0596 -DE/DX = 0.0 ! ! D10 D(23,1,10,9) -177.0115 -DE/DX = 0.0 ! ! D11 D(23,1,10,11) -55.4567 -DE/DX = 0.0 ! ! D12 D(23,1,10,12) 61.9475 -DE/DX = 0.0 ! ! D13 D(24,1,10,9) 64.3174 -DE/DX = 0.0 ! ! D14 D(24,1,10,11) -174.1278 -DE/DX = 0.0 ! ! D15 D(24,1,10,12) -56.7235 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 172.5445 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -5.2419 -DE/DX = 0.0 ! ! D18 D(22,2,3,4) -6.8367 -DE/DX = 0.0 ! ! D19 D(22,2,3,8) 175.3769 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 176.9571 -DE/DX = 0.0 ! ! D21 D(2,3,4,21) -0.7936 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -5.2108 -DE/DX = 0.0 ! ! D23 D(8,3,4,21) 177.0385 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) 179.7772 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 2.0262 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 2.0327 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) -175.7184 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 8.226 -DE/DX = 0.0 ! ! D29 D(3,4,5,17) -111.0685 -DE/DX = 0.0 ! ! D30 D(3,4,5,18) 140.8486 -DE/DX = 0.0 ! ! D31 D(21,4,5,6) -174.018 -DE/DX = 0.0 ! ! D32 D(21,4,5,17) 66.6875 -DE/DX = 0.0 ! ! D33 D(21,4,5,18) -41.3954 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) -8.3837 -DE/DX = 0.0 ! ! D35 D(4,5,6,16) 173.518 -DE/DX = 0.0 ! ! D36 D(17,5,6,7) 110.44 -DE/DX = 0.0 ! ! D37 D(17,5,6,16) -67.6583 -DE/DX = 0.0 ! ! D38 D(18,5,6,7) -141.0758 -DE/DX = 0.0 ! ! D39 D(18,5,6,16) 40.8259 -DE/DX = 0.0 ! ! D40 D(4,5,18,19) 24.8435 -DE/DX = 0.0 ! ! D41 D(4,5,18,20) -157.6224 -DE/DX = 0.0 ! ! D42 D(6,5,18,19) 159.5395 -DE/DX = 0.0 ! ! D43 D(6,5,18,20) -22.9265 -DE/DX = 0.0 ! ! D44 D(17,5,18,19) -87.3363 -DE/DX = 0.0 ! ! D45 D(17,5,18,20) 90.1978 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) 5.6091 -DE/DX = 0.0 ! ! D47 D(5,6,7,15) -177.202 -DE/DX = 0.0 ! ! D48 D(16,6,7,8) -176.3718 -DE/DX = 0.0 ! ! D49 D(16,6,7,15) 0.817 -DE/DX = 0.0 ! ! D50 D(6,7,8,3) -2.2766 -DE/DX = 0.0 ! ! D51 D(6,7,8,9) 175.461 -DE/DX = 0.0 ! ! D52 D(15,7,8,3) -179.5034 -DE/DX = 0.0 ! ! D53 D(15,7,8,9) -1.7658 -DE/DX = 0.0 ! ! D54 D(3,8,9,10) -25.6635 -DE/DX = 0.0 ! ! D55 D(3,8,9,13) -152.4306 -DE/DX = 0.0 ! ! D56 D(3,8,9,14) 94.5788 -DE/DX = 0.0 ! ! D57 D(7,8,9,10) 156.5794 -DE/DX = 0.0 ! ! D58 D(7,8,9,13) 29.8123 -DE/DX = 0.0 ! ! D59 D(7,8,9,14) -83.1783 -DE/DX = 0.0 ! ! D60 D(8,9,10,1) 52.2373 -DE/DX = 0.0 ! ! D61 D(8,9,10,11) -69.7994 -DE/DX = 0.0 ! ! D62 D(8,9,10,12) 173.9591 -DE/DX = 0.0 ! ! D63 D(13,9,10,1) 177.7597 -DE/DX = 0.0 ! ! D64 D(13,9,10,11) 55.723 -DE/DX = 0.0 ! ! D65 D(13,9,10,12) -60.5185 -DE/DX = 0.0 ! ! D66 D(14,9,10,1) -66.0617 -DE/DX = 0.0 ! ! D67 D(14,9,10,11) 171.9017 -DE/DX = 0.0 ! ! D68 D(14,9,10,12) 55.6601 -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 0.259290D+01 0.659049D+01 0.219835D+02 x 0.178831D+01 0.454543D+01 0.151619D+02 y -0.938550D+00 -0.238556D+01 -0.795736D+01 z -0.162610D+01 -0.413312D+01 -0.137866D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.123022D+03 0.182299D+02 0.202835D+02 aniso 0.985205D+02 0.145992D+02 0.162438D+02 xx 0.129771D+03 0.192300D+02 0.213963D+02 yx -0.577926D+00 -0.856398D-01 -0.952872D-01 yy 0.665739D+02 0.986524D+01 0.109766D+02 zx 0.115249D+02 0.170781D+01 0.190020D+01 zy 0.158538D+02 0.234929D+01 0.261394D+01 zz 0.172720D+03 0.255945D+02 0.284777D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.04614498 -0.22476992 -0.16780423 6 1.83677877 0.99966793 -2.02982191 6 4.59569107 1.22182912 -1.21717967 6 6.31465413 2.04770584 -2.96399268 6 8.98266950 2.42788840 -2.28100658 6 9.77433077 1.54696651 0.24620652 6 8.02069191 0.73917053 1.94845863 6 5.42009408 0.51291840 1.25898515 6 3.56132875 -0.55472840 3.08752196 6 0.81966557 0.27367228 2.58390423 1 0.61965484 2.28783834 3.02793011 1 -0.43546607 -0.74526416 3.87008773 1 4.16252338 -0.14100873 5.02685343 1 3.70394221 -2.63381516 2.90774193 1 8.59717974 0.17316979 3.83486423 1 11.77228158 1.62584180 0.70418128 1 9.31269027 4.49873475 -2.34234358 7 10.87093294 1.55271732 -4.44996512 8 10.00313524 1.55769343 -6.56799615 8 12.99845201 1.06096234 -3.75622946 1 5.68912989 2.49628186 -4.86947563 8 1.23382167 1.78010965 -4.09473716 1 -1.86469997 0.44529332 -0.57819146 1 0.05723612 -2.26990285 -0.55395263 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.259290D+01 0.659049D+01 0.219835D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.259290D+01 0.659049D+01 0.219835D+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 0.123022D+03 0.182299D+02 0.202835D+02 aniso 0.985205D+02 0.145992D+02 0.162438D+02 xx 0.163193D+03 0.241827D+02 0.269069D+02 yx 0.125866D+02 0.186514D+01 0.207524D+01 yy 0.699729D+02 0.103689D+02 0.115370D+02 zx -0.200963D+02 -0.297797D+01 -0.331344D+01 zy -0.193979D+02 -0.287447D+01 -0.319828D+01 zz 0.135899D+03 0.201382D+02 0.224067D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C10H10N1O3(1+)\BESSELMAN\10- Feb-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq\\C10H10O3N(+1) meta-arenium 2\\1,1\C,-0.0257142648,0.145254 233,0.0294762013\C,-0.1341607604,0.051529436,1.5354814263\C,1.17754005 93,0.0117734954,2.3152717643\C,1.1166605236,0.084089062,3.680543998\C, 2.3341719246,-0.0150996209,4.5004562938\C,3.6245135156,-0.0062747556,3 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TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 50 minutes 18.2 seconds. Elapsed time: 0 days 0 hours 4 minutes 12.3 seconds. File lengths (MBytes): RWF= 158 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 10 10:56:23 2021.