Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556321/Gau-4068.inp" -scrdir="/scratch/webmo-13362/556321/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4069. 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 24-Dec-2020 ****************************************** %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; ------------------------------------------ C9H9O4N ethyl ortho nitrobenzoate isomer 2 ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 8 B12 9 A11 10 D10 0 H 13 B13 8 A12 9 D11 0 H 12 B14 13 A13 8 D12 0 H 11 B15 10 A14 9 D13 0 H 10 B16 11 A15 12 D14 0 N 9 B17 10 A16 11 D15 0 O 18 B18 9 A17 10 D16 0 O 18 B19 9 A18 10 D17 0 O 7 B20 8 A19 9 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.51676 B2 1.09661 B3 1.09444 B4 1.09561 B5 1.45144 B6 1.33462 B7 1.5312 B8 1.42316 B9 1.39877 B10 1.38944 B11 1.39039 B12 1.4086 B13 1.08258 B14 1.08603 B15 1.08581 B16 1.08088 B17 1.50215 B18 1.26062 B19 1.26192 B20 1.22423 B21 1.09582 B22 1.09512 A1 109.64052 A2 111.207 A3 110.58175 A4 107.12471 A5 115.36441 A6 117.4621 A7 134.11795 A8 120.66327 A9 121.60286 A10 119.00833 A11 115.67831 A12 116.37437 A13 119.65102 A14 119.76306 A15 120.70152 A16 112.39516 A17 119.12584 A18 115.70256 A19 119.89751 A20 112.40127 A21 112.39028 D1 119.95059 D2 -119.73443 D3 -179.62529 D4 -171.74847 D5 176.59421 D6 -6.4221 D7 179.79555 D8 -0.25203 D9 -0.22208 D10 0.68944 D11 179.64666 D12 -179.55774 D13 179.94623 D14 179.59888 D15 -178.85546 D16 163.34277 D17 -14.96334 D18 174.0001 D19 61.12033 D20 -60.528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5168 estimate D2E/DX2 ! ! R2 R(1,6) 1.4514 estimate D2E/DX2 ! ! R3 R(1,22) 1.0958 estimate D2E/DX2 ! ! R4 R(1,23) 1.0951 estimate D2E/DX2 ! ! R5 R(2,3) 1.0966 estimate D2E/DX2 ! ! R6 R(2,4) 1.0944 estimate D2E/DX2 ! ! R7 R(2,5) 1.0956 estimate D2E/DX2 ! ! R8 R(6,7) 1.3346 estimate D2E/DX2 ! ! R9 R(7,8) 1.5312 estimate D2E/DX2 ! ! R10 R(7,21) 1.2242 estimate D2E/DX2 ! ! R11 R(8,9) 1.4232 estimate D2E/DX2 ! ! R12 R(8,13) 1.4086 estimate D2E/DX2 ! ! R13 R(9,10) 1.3988 estimate D2E/DX2 ! ! R14 R(9,18) 1.5021 estimate D2E/DX2 ! ! R15 R(10,11) 1.3894 estimate D2E/DX2 ! ! R16 R(10,17) 1.0809 estimate D2E/DX2 ! ! R17 R(11,12) 1.3904 estimate D2E/DX2 ! ! R18 R(11,16) 1.0858 estimate D2E/DX2 ! ! R19 R(12,13) 1.3897 estimate D2E/DX2 ! ! R20 R(12,15) 1.086 estimate D2E/DX2 ! ! R21 R(13,14) 1.0826 estimate D2E/DX2 ! ! R22 R(18,19) 1.2606 estimate D2E/DX2 ! ! R23 R(18,20) 1.2619 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.1247 estimate D2E/DX2 ! ! A2 A(2,1,22) 112.4013 estimate D2E/DX2 ! ! A3 A(2,1,23) 112.3903 estimate D2E/DX2 ! ! A4 A(6,1,22) 108.6367 estimate D2E/DX2 ! ! A5 A(6,1,23) 108.5141 estimate D2E/DX2 ! ! A6 A(22,1,23) 107.6604 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.6405 estimate D2E/DX2 ! ! A8 A(1,2,4) 111.207 estimate D2E/DX2 ! ! A9 A(1,2,5) 110.5818 estimate D2E/DX2 ! ! A10 A(3,2,4) 108.4681 estimate D2E/DX2 ! ! A11 A(3,2,5) 108.6114 estimate D2E/DX2 ! ! A12 A(4,2,5) 108.2624 estimate D2E/DX2 ! ! A13 A(1,6,7) 115.3644 estimate D2E/DX2 ! ! A14 A(6,7,8) 117.4621 estimate D2E/DX2 ! ! A15 A(6,7,21) 122.639 estimate D2E/DX2 ! ! A16 A(8,7,21) 119.8975 estimate D2E/DX2 ! ! A17 A(7,8,9) 134.1179 estimate D2E/DX2 ! ! A18 A(7,8,13) 110.1989 estimate D2E/DX2 ! ! A19 A(9,8,13) 115.6783 estimate D2E/DX2 ! ! A20 A(8,9,10) 120.6633 estimate D2E/DX2 ! ! A21 A(8,9,18) 126.9246 estimate D2E/DX2 ! ! A22 A(10,9,18) 112.3952 estimate D2E/DX2 ! ! A23 A(9,10,11) 121.6029 estimate D2E/DX2 ! ! A24 A(9,10,17) 117.6954 estimate D2E/DX2 ! ! A25 A(11,10,17) 120.7015 estimate D2E/DX2 ! ! A26 A(10,11,12) 119.0083 estimate D2E/DX2 ! ! A27 A(10,11,16) 119.7631 estimate D2E/DX2 ! ! A28 A(12,11,16) 121.2284 estimate D2E/DX2 ! ! A29 A(11,12,13) 119.462 estimate D2E/DX2 ! ! A30 A(11,12,15) 120.8867 estimate D2E/DX2 ! ! A31 A(13,12,15) 119.651 estimate D2E/DX2 ! ! A32 A(8,13,12) 123.581 estimate D2E/DX2 ! ! A33 A(8,13,14) 116.3744 estimate D2E/DX2 ! ! A34 A(12,13,14) 120.0437 estimate D2E/DX2 ! ! A35 A(9,18,19) 119.1258 estimate D2E/DX2 ! ! A36 A(9,18,20) 115.7026 estimate D2E/DX2 ! ! A37 A(19,18,20) 125.1475 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -179.6253 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -59.6747 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.6403 estimate D2E/DX2 ! ! D4 D(22,1,2,3) 61.1203 estimate D2E/DX2 ! ! D5 D(22,1,2,4) -178.9291 estimate D2E/DX2 ! ! D6 D(22,1,2,5) -58.6141 estimate D2E/DX2 ! ! D7 D(23,1,2,3) -60.528 estimate D2E/DX2 ! ! D8 D(23,1,2,4) 59.4226 estimate D2E/DX2 ! ! D9 D(23,1,2,5) 179.7376 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -171.7485 estimate D2E/DX2 ! ! D11 D(22,1,6,7) -50.0972 estimate D2E/DX2 ! ! D12 D(23,1,6,7) 66.6831 estimate D2E/DX2 ! ! D13 D(1,6,7,8) 176.5942 estimate D2E/DX2 ! ! D14 D(1,6,7,21) -3.8404 estimate D2E/DX2 ! ! D15 D(6,7,8,9) -6.4221 estimate D2E/DX2 ! ! D16 D(6,7,8,13) 172.7195 estimate D2E/DX2 ! ! D17 D(21,7,8,9) 174.0001 estimate D2E/DX2 ! ! D18 D(21,7,8,13) -6.8583 estimate D2E/DX2 ! ! D19 D(7,8,9,10) 179.7955 estimate D2E/DX2 ! ! D20 D(7,8,9,18) -1.8197 estimate D2E/DX2 ! ! D21 D(13,8,9,10) 0.6894 estimate D2E/DX2 ! ! D22 D(13,8,9,18) 179.0742 estimate D2E/DX2 ! ! D23 D(7,8,13,12) 179.9711 estimate D2E/DX2 ! ! D24 D(7,8,13,14) 0.3304 estimate D2E/DX2 ! ! D25 D(9,8,13,12) -0.7127 estimate D2E/DX2 ! ! D26 D(9,8,13,14) 179.6467 estimate D2E/DX2 ! ! D27 D(8,9,10,11) -0.252 estimate D2E/DX2 ! ! D28 D(8,9,10,17) 179.9218 estimate D2E/DX2 ! ! D29 D(18,9,10,11) -178.8555 estimate D2E/DX2 ! ! D30 D(18,9,10,17) 1.3184 estimate D2E/DX2 ! ! D31 D(8,9,18,19) -15.1545 estimate D2E/DX2 ! ! D32 D(8,9,18,20) 166.5394 estimate D2E/DX2 ! ! D33 D(10,9,18,19) 163.3428 estimate D2E/DX2 ! ! D34 D(10,9,18,20) -14.9633 estimate D2E/DX2 ! ! D35 D(9,10,11,12) -0.2221 estimate D2E/DX2 ! ! D36 D(9,10,11,16) 179.9462 estimate D2E/DX2 ! ! D37 D(17,10,11,12) 179.5989 estimate D2E/DX2 ! ! D38 D(17,10,11,16) -0.2328 estimate D2E/DX2 ! ! D39 D(10,11,12,13) 0.2164 estimate D2E/DX2 ! ! D40 D(10,11,12,15) -179.956 estimate D2E/DX2 ! ! D41 D(16,11,12,13) -179.9544 estimate D2E/DX2 ! ! D42 D(16,11,12,15) -0.1269 estimate D2E/DX2 ! ! D43 D(11,12,13,8) 0.272 estimate D2E/DX2 ! ! D44 D(11,12,13,14) 179.9001 estimate D2E/DX2 ! ! D45 D(15,12,13,8) -179.5577 estimate D2E/DX2 ! ! D46 D(15,12,13,14) 0.0703 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= 116 maximum allowed number of steps= 138. 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 1.516760 3 1 0 1.032806 0.000000 1.885349 4 1 0 -0.509398 0.884064 1.912660 5 1 0 -0.508718 -0.890633 1.901915 6 8 0 -1.387066 0.009071 -0.427381 7 6 0 -1.583140 -0.162728 -1.736289 8 6 0 -3.030726 -0.241333 -2.229124 9 6 0 -4.296947 -0.285312 -1.580952 10 6 0 -5.478240 -0.353051 -2.326947 11 6 0 -5.461879 -0.374576 -3.716122 12 6 0 -4.239646 -0.322765 -4.376907 13 6 0 -3.065021 -0.255422 -3.637232 14 1 0 -2.108125 -0.216335 -4.142015 15 1 0 -4.191351 -0.337043 -5.461772 16 1 0 -6.396950 -0.428419 -4.265413 17 1 0 -6.413151 -0.385587 -1.785491 18 7 0 -4.553033 -0.301422 -0.100880 19 8 0 -3.601616 -0.563213 0.683621 20 8 0 -5.743867 -0.076583 0.250985 21 8 0 -0.660585 -0.249296 -2.536374 22 1 0 0.489313 -0.887132 -0.417608 23 1 0 0.498177 0.881529 -0.417145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516760 0.000000 3 H 2.149704 1.096606 0.000000 4 H 2.167792 1.094437 1.777838 0.000000 5 H 2.160857 1.095612 1.780392 1.774730 0.000000 6 O 1.451443 2.388246 3.347324 2.647962 2.646996 7 C 2.355316 3.621484 4.470561 3.945064 3.862740 8 C 3.769952 4.824437 5.787868 4.977749 4.883401 9 C 4.587436 5.304807 6.364190 5.283776 5.181454 10 C 5.962419 6.701481 7.762847 6.647865 6.547398 11 C 6.616796 7.573340 8.584737 7.602264 7.507494 12 C 6.102138 7.267330 8.192605 7.411467 7.325702 13 C 4.763302 6.001935 6.881593 6.215379 6.133542 14 H 4.652664 6.042576 6.800100 6.358136 6.288233 15 H 6.892893 8.147449 9.021396 8.332474 8.251796 16 H 7.700536 8.633541 9.654878 8.634492 8.539371 17 H 6.668221 7.223715 8.310597 7.081147 6.979569 18 N 4.564114 4.841252 5.936122 4.670193 4.551356 19 O 3.708933 3.739381 4.820708 3.628631 3.340280 20 O 5.749858 5.882182 6.971392 5.575273 5.549328 21 O 2.632815 4.114173 4.741451 4.593612 4.486958 22 H 1.095823 2.183623 2.527053 3.092686 2.525127 23 H 1.095118 2.182948 2.522776 2.538347 3.087465 6 7 8 9 10 6 O 0.000000 7 C 1.334616 0.000000 8 C 2.451652 1.531199 0.000000 9 C 3.144010 2.721013 1.423158 0.000000 10 C 4.525173 3.944224 2.452014 1.398767 0.000000 11 C 5.250438 4.359958 2.852967 2.433924 1.389437 12 C 4.883245 3.749066 2.465987 2.796793 2.395280 13 C 3.631616 2.412083 1.408596 2.397254 2.747727 14 H 3.790678 2.462925 2.123904 3.369680 3.830252 15 H 5.773119 4.551084 3.436018 3.882601 3.388726 16 H 6.326201 5.444247 3.938646 3.411278 2.146475 17 H 5.221279 4.835401 3.414443 2.128429 1.080876 18 N 3.197867 3.393238 2.617336 1.502149 2.411234 19 O 2.542847 3.176571 2.985566 2.385163 3.553787 20 O 4.410129 4.611761 3.679568 2.343744 2.606286 21 O 2.245524 1.224229 2.389987 3.759955 4.823321 22 H 2.079440 2.561004 4.011150 4.962242 6.288283 23 H 2.077360 2.676283 4.122771 5.070422 6.394458 11 12 13 14 15 11 C 0.000000 12 C 1.390387 0.000000 13 C 2.401115 1.389748 0.000000 14 H 3.384389 2.147063 1.082581 0.000000 15 H 2.159385 1.086033 2.145746 2.469040 0.000000 16 H 1.085807 2.162765 3.395039 4.295838 2.510835 17 H 2.152295 3.382825 3.828298 4.910712 4.295788 18 N 3.728448 4.287549 3.836936 4.723937 5.373197 19 O 4.780575 5.106255 4.364910 5.063359 6.177766 20 O 3.988264 4.872440 4.725086 5.704086 5.925685 21 O 4.945698 4.025250 2.644473 2.162069 4.586061 22 H 6.823459 6.193352 4.837181 4.589974 6.903245 23 H 6.926998 6.291025 4.935382 4.676833 6.994630 16 17 18 19 20 16 H 0.000000 17 H 2.480344 0.000000 18 N 4.556258 2.510984 0.000000 19 O 5.685507 3.746037 1.260622 0.000000 20 O 4.576915 2.165793 1.261923 2.239022 0.000000 21 O 5.993959 5.802967 4.591895 4.372251 5.799911 22 H 7.901685 7.054549 5.086120 4.248921 6.321118 23 H 8.004242 7.158520 5.197510 4.484113 6.350393 21 22 23 21 O 0.000000 22 H 2.493646 0.000000 23 H 2.666950 1.768684 0.000000 Stoichiometry C9H9NO4 Framework group C1[X(C9H9NO4)] Deg. of freedom 63 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 -3.216193 -0.608665 0.068482 2 6 0 -4.082367 0.636072 0.037921 3 1 0 -5.139362 0.348436 -0.012801 4 1 0 -3.931532 1.245463 0.934404 5 1 0 -3.844470 1.249433 -0.838184 6 8 0 -1.835683 -0.166930 0.144300 7 6 0 -0.919613 -1.127785 0.007279 8 6 0 0.551906 -0.704533 -0.000628 9 6 0 1.221592 0.551207 -0.004540 10 6 0 2.618924 0.614466 -0.007655 11 6 0 3.399816 -0.534755 -0.001852 12 6 0 2.773027 -1.775771 0.011981 13 6 0 1.384787 -1.840405 0.015108 14 1 0 0.886970 -2.801694 0.024210 15 1 0 3.353631 -2.693559 0.017553 16 1 0 4.482371 -0.450857 -0.005372 17 1 0 3.077479 1.593242 -0.011874 18 7 0 0.587001 1.912276 -0.039719 19 8 0 -0.628780 2.014409 -0.356917 20 8 0 1.351767 2.879780 0.227706 21 8 0 -1.214877 -2.310861 -0.101747 22 1 0 -3.338028 -1.224372 -0.829788 23 1 0 -3.426764 -1.242189 0.936578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0402914 0.5383833 0.3581110 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 876.8393992729 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 228 RedAO= T EigKep= 3.77D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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) = -703.918697342 A.U. after 16 cycles NFock= 16 Conv=0.71D-08 -V/T= 2.0095 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19822 -19.18654 -19.18522 -19.14319 -14.57336 Alpha occ. eigenvalues -- -10.33397 -10.27357 -10.24743 -10.24723 -10.22407 Alpha occ. eigenvalues -- -10.22275 -10.22245 -10.21756 -10.18491 -1.19940 Alpha occ. eigenvalues -- -1.11122 -1.03544 -1.01894 -0.89508 -0.80904 Alpha occ. eigenvalues -- -0.79376 -0.77202 -0.71065 -0.66644 -0.62851 Alpha occ. eigenvalues -- -0.61391 -0.57689 -0.56381 -0.52503 -0.51752 Alpha occ. eigenvalues -- -0.50928 -0.49661 -0.49408 -0.47759 -0.46580 Alpha occ. eigenvalues -- -0.45273 -0.43114 -0.41360 -0.40089 -0.39209 Alpha occ. eigenvalues -- -0.38881 -0.37737 -0.36251 -0.35560 -0.30963 Alpha occ. eigenvalues -- -0.30666 -0.30520 -0.29271 -0.28730 -0.27898 Alpha occ. eigenvalues -- -0.27837 Alpha virt. eigenvalues -- -0.10239 -0.05445 -0.01285 0.03785 0.07125 Alpha virt. eigenvalues -- 0.10154 0.11710 0.12130 0.14097 0.14388 Alpha virt. eigenvalues -- 0.15189 0.15397 0.17162 0.17659 0.18657 Alpha virt. eigenvalues -- 0.19408 0.21185 0.22962 0.24436 0.25791 Alpha virt. eigenvalues -- 0.26869 0.28477 0.30915 0.34166 0.35778 Alpha virt. eigenvalues -- 0.41874 0.46941 0.48524 0.49791 0.51257 Alpha virt. eigenvalues -- 0.52372 0.52548 0.53978 0.54004 0.54828 Alpha virt. eigenvalues -- 0.56062 0.56406 0.56562 0.58064 0.58459 Alpha virt. eigenvalues -- 0.58877 0.60713 0.63158 0.65054 0.66280 Alpha virt. eigenvalues -- 0.66899 0.69233 0.70988 0.71953 0.72237 Alpha virt. eigenvalues -- 0.75824 0.77714 0.80232 0.80830 0.81130 Alpha virt. eigenvalues -- 0.81386 0.83393 0.84830 0.87338 0.88325 Alpha virt. eigenvalues -- 0.88593 0.89448 0.91138 0.91881 0.92633 Alpha virt. eigenvalues -- 0.93669 0.94768 0.96565 0.97871 0.99051 Alpha virt. eigenvalues -- 1.00149 1.00704 1.03958 1.06749 1.07530 Alpha virt. eigenvalues -- 1.08713 1.13085 1.14863 1.16421 1.19560 Alpha virt. eigenvalues -- 1.21504 1.22707 1.25209 1.27577 1.33617 Alpha virt. eigenvalues -- 1.35728 1.36568 1.37903 1.39058 1.40224 Alpha virt. eigenvalues -- 1.40754 1.45003 1.46162 1.46573 1.47277 Alpha virt. eigenvalues -- 1.47854 1.52125 1.54468 1.59082 1.61457 Alpha virt. eigenvalues -- 1.63719 1.68400 1.71499 1.73263 1.74917 Alpha virt. eigenvalues -- 1.75322 1.77244 1.79898 1.81907 1.84092 Alpha virt. eigenvalues -- 1.84930 1.86841 1.88938 1.89702 1.91095 Alpha virt. eigenvalues -- 1.92681 1.94853 1.96005 1.99016 2.00406 Alpha virt. eigenvalues -- 2.00828 2.04158 2.06298 2.08127 2.09529 Alpha virt. eigenvalues -- 2.10542 2.12896 2.13031 2.14129 2.15398 Alpha virt. eigenvalues -- 2.19322 2.22328 2.24260 2.27914 2.30084 Alpha virt. eigenvalues -- 2.31242 2.33090 2.34029 2.40077 2.43784 Alpha virt. eigenvalues -- 2.47453 2.49668 2.52039 2.57523 2.61079 Alpha virt. eigenvalues -- 2.61162 2.61881 2.62956 2.65163 2.68215 Alpha virt. eigenvalues -- 2.69825 2.72464 2.80314 2.81609 2.85199 Alpha virt. eigenvalues -- 2.88287 2.92300 2.94556 3.01269 3.02024 Alpha virt. eigenvalues -- 3.11349 3.24782 3.40904 3.70513 3.91303 Alpha virt. eigenvalues -- 3.92446 3.98749 4.06056 4.09442 4.10178 Alpha virt. eigenvalues -- 4.18594 4.27416 4.33840 4.38731 4.43851 Alpha virt. eigenvalues -- 4.53467 4.72834 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824937 0.371264 -0.030358 -0.028354 -0.029281 0.191957 2 C 0.371264 5.089008 0.364345 0.374948 0.376126 -0.044261 3 H -0.030358 0.364345 0.567263 -0.027415 -0.026610 0.002854 4 H -0.028354 0.374948 -0.027415 0.541922 -0.028882 0.000374 5 H -0.029281 0.376126 -0.026610 -0.028882 0.535037 0.000610 6 O 0.191957 -0.044261 0.002854 0.000374 0.000610 8.250589 7 C -0.014440 0.004220 -0.000025 -0.000067 -0.000023 0.271876 8 C 0.006541 -0.000056 0.000003 -0.000016 -0.000025 -0.072726 9 C -0.000191 -0.000013 0.000000 0.000002 0.000002 -0.000825 10 C 0.000002 0.000000 0.000000 0.000000 -0.000000 0.000002 11 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000003 12 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000041 13 C -0.000143 -0.000002 -0.000000 0.000000 0.000000 0.003234 14 H -0.000017 -0.000000 -0.000000 0.000000 0.000000 0.000606 15 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 16 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000002 18 N -0.000055 0.000016 -0.000000 0.000004 0.000004 0.001760 19 O 0.000516 0.000299 0.000006 0.000125 0.000530 -0.013512 20 O 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000005 21 O -0.000439 0.001065 0.000015 -0.000012 -0.000014 -0.083846 22 H 0.373721 -0.037364 -0.000502 0.004698 -0.005477 -0.033333 23 H 0.375115 -0.040111 -0.000181 -0.005257 0.004807 -0.032661 7 8 9 10 11 12 1 C -0.014440 0.006541 -0.000191 0.000002 0.000000 -0.000000 2 C 0.004220 -0.000056 -0.000013 0.000000 0.000000 -0.000000 3 H -0.000025 0.000003 0.000000 0.000000 -0.000000 0.000000 4 H -0.000067 -0.000016 0.000002 0.000000 -0.000000 0.000000 5 H -0.000023 -0.000025 0.000002 -0.000000 -0.000000 0.000000 6 O 0.271876 -0.072726 -0.000825 0.000002 -0.000003 -0.000041 7 C 4.382770 0.312130 -0.037233 0.005347 -0.000260 0.006119 8 C 0.312130 5.068012 0.414289 -0.049921 -0.034193 -0.029172 9 C -0.037233 0.414289 5.054972 0.474175 -0.018920 -0.043549 10 C 0.005347 -0.049921 0.474175 5.043989 0.488647 -0.025389 11 C -0.000260 -0.034193 -0.018920 0.488647 4.899193 0.517216 12 C 0.006119 -0.029172 -0.043549 -0.025389 0.517216 4.916664 13 C -0.052165 0.496936 -0.022483 -0.051601 -0.020218 0.478244 14 H -0.014231 -0.038085 0.005535 0.000350 0.004535 -0.039944 15 H -0.000118 0.003720 0.000693 0.004300 -0.042011 0.363555 16 H 0.000008 0.000580 0.003681 -0.038240 0.363191 -0.040629 17 H -0.000052 0.005139 -0.028498 0.348911 -0.036568 0.004474 18 N -0.007664 -0.046123 0.148152 -0.049641 0.004622 -0.000230 19 O 0.005325 -0.005451 -0.070371 0.005589 -0.000025 -0.000009 20 O 0.000006 0.002981 -0.089512 -0.005321 0.001577 -0.000025 21 O 0.522960 -0.083681 0.003102 -0.000040 -0.000020 0.001606 22 H -0.005392 -0.000027 0.000009 0.000000 -0.000000 0.000000 23 H -0.005001 -0.000358 0.000001 0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000143 -0.000017 -0.000000 0.000000 -0.000000 -0.000055 2 C -0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000016 3 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 4 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000004 5 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000004 6 O 0.003234 0.000606 0.000000 -0.000000 0.000002 0.001760 7 C -0.052165 -0.014231 -0.000118 0.000008 -0.000052 -0.007664 8 C 0.496936 -0.038085 0.003720 0.000580 0.005139 -0.046123 9 C -0.022483 0.005535 0.000693 0.003681 -0.028498 0.148152 10 C -0.051601 0.000350 0.004300 -0.038240 0.348911 -0.049641 11 C -0.020218 0.004535 -0.042011 0.363191 -0.036568 0.004622 12 C 0.478244 -0.039944 0.363555 -0.040629 0.004474 -0.000230 13 C 5.023860 0.353640 -0.038075 0.004239 0.000256 0.004466 14 H 0.353640 0.514918 -0.004818 -0.000146 0.000010 -0.000045 15 H -0.038075 -0.004818 0.563071 -0.004575 -0.000142 0.000004 16 H 0.004239 -0.000146 -0.004575 0.561329 -0.004925 -0.000064 17 H 0.000256 0.000010 -0.000142 -0.004925 0.506655 -0.015506 18 N 0.004466 -0.000045 0.000004 -0.000064 -0.015506 6.082426 19 O 0.000202 0.000005 -0.000000 0.000001 0.000239 0.272824 20 O -0.000039 0.000001 0.000000 0.000003 0.023152 0.267861 21 O -0.007560 0.025639 0.000002 0.000000 0.000000 0.000002 22 H -0.000001 -0.000012 0.000000 -0.000000 -0.000000 0.000002 23 H 0.000032 -0.000004 0.000000 -0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000516 0.000000 -0.000439 0.373721 0.375115 2 C 0.000299 0.000000 0.001065 -0.037364 -0.040111 3 H 0.000006 0.000000 0.000015 -0.000502 -0.000181 4 H 0.000125 -0.000000 -0.000012 0.004698 -0.005257 5 H 0.000530 0.000000 -0.000014 -0.005477 0.004807 6 O -0.013512 -0.000005 -0.083846 -0.033333 -0.032661 7 C 0.005325 0.000006 0.522960 -0.005392 -0.005001 8 C -0.005451 0.002981 -0.083681 -0.000027 -0.000358 9 C -0.070371 -0.089512 0.003102 0.000009 0.000001 10 C 0.005589 -0.005321 -0.000040 0.000000 0.000000 11 C -0.000025 0.001577 -0.000020 -0.000000 -0.000000 12 C -0.000009 -0.000025 0.001606 0.000000 0.000000 13 C 0.000202 -0.000039 -0.007560 -0.000001 0.000032 14 H 0.000005 0.000001 0.025639 -0.000012 -0.000004 15 H -0.000000 0.000000 0.000002 0.000000 0.000000 16 H 0.000001 0.000003 0.000000 -0.000000 -0.000000 17 H 0.000239 0.023152 0.000000 -0.000000 0.000000 18 N 0.272824 0.267861 0.000002 0.000002 0.000000 19 O 8.247715 -0.080704 0.000012 -0.000033 -0.000020 20 O -0.080704 8.261370 0.000000 -0.000000 -0.000000 21 O 0.000012 0.000000 8.097290 0.008849 0.004912 22 H -0.000033 -0.000000 0.008849 0.572843 -0.044419 23 H -0.000020 -0.000000 0.004912 -0.044419 0.582749 Mulliken charges: 1 1 C -0.040777 2 C -0.459484 3 H 0.150605 4 H 0.167930 5 H 0.173193 6 O -0.442651 7 C 0.625911 8 C 0.049503 9 C 0.206981 10 C -0.151162 11 C -0.126764 12 C -0.108889 13 C -0.172824 14 H 0.192062 15 H 0.154392 16 H 0.155548 17 H 0.196852 18 N 0.337187 19 O -0.363261 20 O -0.381343 21 O -0.489842 22 H 0.166439 23 H 0.160396 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.286057 2 C 0.032244 6 O -0.442651 7 C 0.625911 8 C 0.049503 9 C 0.206981 10 C 0.045690 11 C 0.028784 12 C 0.045502 13 C 0.019239 18 N 0.337187 19 O -0.363261 20 O -0.381343 21 O -0.489842 Electronic spatial extent (au): = 2966.8596 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4204 Y= -2.2165 Z= 0.1479 Tot= 2.6367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5253 YY= -90.8262 ZZ= -79.1967 XY= -5.2748 XZ= -1.0533 YZ= -0.8180 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.3241 YY= -13.9768 ZZ= -2.3473 XY= -5.2748 XZ= -1.0533 YZ= -0.8180 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.7297 YYY= -11.7916 ZZZ= -0.4064 XYY= 9.5356 XXY= -7.7879 XXZ= -0.5498 XZZ= -11.7934 YZZ= 6.5061 YYZ= 0.1908 XYZ= -1.8067 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2221.7840 YYYY= -1269.4048 ZZZZ= -92.0245 XXXY= 5.9961 XXXZ= -1.1575 YYYX= -58.0237 YYYZ= -8.0272 ZZZX= 0.7972 ZZZY= 0.1040 XXYY= -608.3771 XXZZ= -454.8806 YYZZ= -208.0595 XXYZ= -3.1812 YYXZ= -7.1970 ZZXY= 13.4853 N-N= 8.768393992729D+02 E-N=-3.396637414663D+03 KE= 6.972944647768D+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 0.000346050 0.000537505 0.000588046 2 6 -0.000028706 -0.000985750 0.000389739 3 1 -0.000649269 -0.000039915 -0.000281883 4 1 0.000030509 -0.000044833 -0.000258126 5 1 0.000482387 0.000967574 -0.000000524 6 8 -0.001047990 0.000298119 -0.006398976 7 6 0.004008867 -0.001134496 -0.000599313 8 6 0.000808171 0.000983271 -0.000236573 9 6 0.001234110 -0.000535915 0.005445137 10 6 -0.000637842 0.000132532 -0.000005770 11 6 -0.000000242 0.000332349 0.000245890 12 6 -0.000056992 -0.000195748 -0.000152873 13 6 0.000012798 -0.000086020 0.000140072 14 1 -0.000090769 -0.000006941 -0.000013399 15 1 -0.000047096 0.000131347 0.000015681 16 1 0.000022452 -0.000174076 0.000044990 17 1 -0.000086828 -0.000186810 -0.000143360 18 7 0.005145454 -0.003701816 0.023535486 19 8 -0.042245127 0.008180798 -0.027748101 20 8 0.039731405 -0.005529942 -0.002336319 21 8 -0.006042288 0.000089589 0.007316360 22 1 -0.000834562 0.001102916 0.000523000 23 1 -0.000054492 -0.000133738 -0.000069184 ------------------------------------------------------------------- Cartesian Forces: Max 0.042245127 RMS 0.008529515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050850264 RMS 0.006788184 Search for a local minimum. Step number 1 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00341 0.00347 0.00353 0.00544 0.01011 Eigenvalues --- 0.01117 0.01367 0.01454 0.01901 0.02096 Eigenvalues --- 0.02125 0.02165 0.02212 0.02220 0.02223 Eigenvalues --- 0.02557 0.05372 0.05592 0.05668 0.05806 Eigenvalues --- 0.11244 0.13556 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21911 Eigenvalues --- 0.22000 0.22482 0.24456 0.24991 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.29313 0.30681 0.32153 0.34060 0.34148 Eigenvalues --- 0.34172 0.34228 0.34305 0.35275 0.35302 Eigenvalues --- 0.35684 0.35889 0.38056 0.40193 0.41493 Eigenvalues --- 0.44354 0.46069 0.46616 0.47348 0.58429 Eigenvalues --- 0.78983 0.79432 0.93534 RFO step: Lambda=-1.18309593D-02 EMin= 3.40545109D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.18804315 RMS(Int)= 0.01334388 Iteration 2 RMS(Cart)= 0.02214966 RMS(Int)= 0.00038460 Iteration 3 RMS(Cart)= 0.00030045 RMS(Int)= 0.00034317 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00034317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86626 -0.00015 0.00000 -0.00047 -0.00047 2.86579 R2 2.74283 -0.00042 0.00000 -0.00108 -0.00108 2.74175 R3 2.07080 -0.00146 0.00000 -0.00415 -0.00415 2.06666 R4 2.06947 -0.00011 0.00000 -0.00030 -0.00030 2.06917 R5 2.07229 -0.00071 0.00000 -0.00200 -0.00200 2.07028 R6 2.06819 -0.00014 0.00000 -0.00040 -0.00040 2.06778 R7 2.07041 -0.00101 0.00000 -0.00286 -0.00286 2.06755 R8 2.52206 -0.00544 0.00000 -0.00912 -0.00912 2.51293 R9 2.89355 -0.00316 0.00000 -0.01036 -0.01036 2.88318 R10 2.31346 -0.00934 0.00000 -0.00986 -0.00986 2.30360 R11 2.68938 -0.00433 0.00000 -0.01033 -0.01030 2.67908 R12 2.66186 -0.00051 0.00000 -0.00125 -0.00123 2.66063 R13 2.64329 -0.00001 0.00000 -0.00015 -0.00016 2.64313 R14 2.83865 -0.00689 0.00000 -0.02067 -0.02067 2.81798 R15 2.62566 0.00028 0.00000 0.00070 0.00067 2.62633 R16 2.04256 0.00001 0.00000 0.00002 0.00002 2.04258 R17 2.62745 0.00112 0.00000 0.00257 0.00254 2.62999 R18 2.05188 -0.00003 0.00000 -0.00009 -0.00009 2.05179 R19 2.62624 0.00069 0.00000 0.00155 0.00155 2.62779 R20 2.05230 -0.00002 0.00000 -0.00005 -0.00005 2.05225 R21 2.04578 -0.00007 0.00000 -0.00020 -0.00020 2.04558 R22 2.38223 -0.05085 0.00000 -0.06308 -0.06308 2.31915 R23 2.38469 -0.03913 0.00000 -0.04881 -0.04881 2.33588 A1 1.86968 -0.00006 0.00000 -0.00042 -0.00042 1.86926 A2 1.96177 0.00026 0.00000 0.00192 0.00192 1.96370 A3 1.96158 -0.00009 0.00000 -0.00046 -0.00046 1.96112 A4 1.89607 -0.00016 0.00000 -0.00143 -0.00143 1.89464 A5 1.89393 0.00005 0.00000 -0.00000 -0.00000 1.89392 A6 1.87903 -0.00002 0.00000 0.00028 0.00028 1.87931 A7 1.91359 -0.00010 0.00000 -0.00064 -0.00064 1.91295 A8 1.94093 -0.00043 0.00000 -0.00283 -0.00283 1.93810 A9 1.93002 0.00064 0.00000 0.00412 0.00412 1.93413 A10 1.89313 0.00016 0.00000 0.00020 0.00019 1.89332 A11 1.89563 -0.00017 0.00000 -0.00034 -0.00034 1.89529 A12 1.88953 -0.00010 0.00000 -0.00052 -0.00052 1.88901 A13 2.01349 0.00338 0.00000 0.01289 0.01289 2.02638 A14 2.05010 -0.00491 0.00000 -0.01896 -0.02071 2.02939 A15 2.14045 0.00071 0.00000 0.00246 0.00072 2.14118 A16 2.09261 0.00418 0.00000 0.01578 0.01400 2.10661 A17 2.34080 -0.00834 0.00000 -0.03174 -0.03200 2.30880 A18 1.92333 0.00691 0.00000 0.02649 0.02613 1.94946 A19 2.01897 0.00141 0.00000 0.00474 0.00455 2.02351 A20 2.10597 0.00152 0.00000 0.00518 0.00517 2.11114 A21 2.21525 -0.00686 0.00000 -0.02613 -0.02621 2.18904 A22 1.96167 0.00533 0.00000 0.02044 0.02031 1.98198 A23 2.12237 -0.00164 0.00000 -0.00679 -0.00684 2.11553 A24 2.05417 0.00100 0.00000 0.00445 0.00440 2.05857 A25 2.10664 0.00065 0.00000 0.00239 0.00234 2.10898 A26 2.07709 0.00020 0.00000 0.00202 0.00197 2.07906 A27 2.09026 -0.00013 0.00000 -0.00117 -0.00117 2.08909 A28 2.11583 -0.00007 0.00000 -0.00082 -0.00082 2.11501 A29 2.08501 0.00010 0.00000 0.00158 0.00156 2.08657 A30 2.10987 -0.00009 0.00000 -0.00101 -0.00103 2.10884 A31 2.08830 -0.00001 0.00000 -0.00054 -0.00056 2.08774 A32 2.15690 -0.00158 0.00000 -0.00647 -0.00645 2.15044 A33 2.03112 0.00084 0.00000 0.00358 0.00351 2.03463 A34 2.09516 0.00074 0.00000 0.00298 0.00290 2.09806 A35 2.07914 0.00121 0.00000 0.00446 0.00442 2.08356 A36 2.01939 0.00992 0.00000 0.03774 0.03770 2.05709 A37 2.18424 -0.01113 0.00000 -0.04268 -0.04272 2.14151 D1 -3.13505 0.00004 0.00000 -0.00019 -0.00019 -3.13525 D2 -1.04152 -0.00010 0.00000 -0.00216 -0.00216 -1.04368 D3 1.05837 -0.00008 0.00000 -0.00194 -0.00194 1.05643 D4 1.06675 0.00013 0.00000 0.00071 0.00071 1.06746 D5 -3.12290 -0.00001 0.00000 -0.00126 -0.00126 -3.12416 D6 -1.02301 0.00001 0.00000 -0.00104 -0.00104 -1.02405 D7 -1.05641 0.00002 0.00000 -0.00073 -0.00074 -1.05715 D8 1.03712 -0.00012 0.00000 -0.00270 -0.00270 1.03442 D9 3.13701 -0.00010 0.00000 -0.00248 -0.00249 3.13453 D10 -2.99758 -0.00048 0.00000 -0.01802 -0.01802 -3.01559 D11 -0.87436 -0.00029 0.00000 -0.01677 -0.01677 -0.89113 D12 1.16384 -0.00037 0.00000 -0.01722 -0.01722 1.14662 D13 3.08215 0.00241 0.00000 0.08576 0.08543 -3.11561 D14 -0.06703 -0.00011 0.00000 -0.02425 -0.02392 -0.09094 D15 -0.11209 -0.00267 0.00000 -0.16163 -0.16179 -0.27388 D16 3.01452 -0.00382 0.00000 -0.20755 -0.20755 2.80697 D17 3.03687 -0.00021 0.00000 -0.05471 -0.05471 2.98216 D18 -0.11970 -0.00135 0.00000 -0.10063 -0.10047 -0.22017 D19 3.13802 -0.00211 0.00000 -0.07377 -0.07325 3.06477 D20 -0.03176 -0.00266 0.00000 -0.09751 -0.09687 -0.12863 D21 0.01203 -0.00095 0.00000 -0.02606 -0.02609 -0.01406 D22 3.12543 -0.00150 0.00000 -0.04980 -0.04971 3.07573 D23 3.14109 0.00162 0.00000 0.05285 0.05373 -3.08836 D24 0.00577 0.00103 0.00000 0.03565 0.03641 0.04217 D25 -0.01244 0.00060 0.00000 0.01588 0.01571 0.00327 D26 3.13543 0.00002 0.00000 -0.00133 -0.00162 3.13380 D27 -0.00440 0.00068 0.00000 0.01870 0.01872 0.01432 D28 3.14023 0.00004 0.00000 0.00021 0.00009 3.14032 D29 -3.12162 0.00133 0.00000 0.03992 0.04039 -3.08122 D30 0.02301 0.00069 0.00000 0.02142 0.02177 0.04478 D31 -0.26450 -0.00269 0.00000 -0.18309 -0.18309 -0.44758 D32 2.90666 -0.00241 0.00000 -0.16525 -0.16524 2.74142 D33 2.85087 -0.00323 0.00000 -0.20532 -0.20533 2.64554 D34 -0.26116 -0.00296 0.00000 -0.18748 -0.18748 -0.44864 D35 -0.00388 0.00004 0.00000 0.00096 0.00095 -0.00293 D36 3.14065 -0.00034 0.00000 -0.00957 -0.00959 3.13106 D37 3.13459 0.00070 0.00000 0.02001 0.02012 -3.12848 D38 -0.00406 0.00032 0.00000 0.00947 0.00958 0.00551 D39 0.00378 -0.00042 0.00000 -0.01157 -0.01160 -0.00782 D40 -3.14082 -0.00006 0.00000 -0.00084 -0.00075 -3.14157 D41 -3.14080 -0.00004 0.00000 -0.00088 -0.00090 3.14149 D42 -0.00221 0.00033 0.00000 0.00985 0.00996 0.00774 D43 0.00475 0.00008 0.00000 0.00275 0.00291 0.00766 D44 3.13985 0.00068 0.00000 0.02056 0.02084 -3.12249 D45 -3.13387 -0.00028 0.00000 -0.00785 -0.00781 3.14150 D46 0.00123 0.00032 0.00000 0.00996 0.01012 0.01135 Item Value Threshold Converged? Maximum Force 0.050850 0.000450 NO RMS Force 0.006788 0.000300 NO Maximum Displacement 1.075178 0.001800 NO RMS Displacement 0.196209 0.001200 NO Predicted change in Energy=-7.510658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029836 -0.007569 0.006381 2 6 0 -0.081773 0.193992 1.508541 3 1 0 0.936996 0.234902 1.909360 4 1 0 -0.592062 1.128103 1.762243 5 1 0 -0.614492 -0.629645 1.993192 6 8 0 -1.400895 -0.044877 -0.466728 7 6 0 -1.569730 -0.364010 -1.746566 8 6 0 -3.007457 -0.370095 -2.257167 9 6 0 -4.257285 -0.379112 -1.588028 10 6 0 -5.456559 -0.291170 -2.302399 11 6 0 -5.464067 -0.209212 -3.689752 12 6 0 -4.252696 -0.211660 -4.374948 13 6 0 -3.061389 -0.286266 -3.661581 14 1 0 -2.112674 -0.271096 -4.182602 15 1 0 -4.226242 -0.148751 -5.458806 16 1 0 -6.409762 -0.151762 -4.220066 17 1 0 -6.381422 -0.303631 -1.743120 18 7 0 -4.449579 -0.540958 -0.118151 19 8 0 -3.598211 -1.132173 0.538935 20 8 0 -5.497093 -0.111633 0.378155 21 8 0 -0.636050 -0.522782 -2.514042 22 1 0 0.460565 -0.944092 -0.273716 23 1 0 0.492550 0.807312 -0.505496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516511 0.000000 3 H 2.148228 1.095545 0.000000 4 H 2.165386 1.094222 1.776927 0.000000 5 H 2.162456 1.094100 1.778084 1.772997 0.000000 6 O 1.450872 2.387222 3.345117 2.645450 2.647941 7 C 2.360328 3.622306 4.473049 3.936239 3.868957 8 C 3.757833 4.801914 5.769288 4.922843 4.884588 9 C 4.533378 5.229923 6.292002 5.189400 5.114474 10 C 5.904255 6.606586 7.674192 6.496074 6.481688 11 C 6.575176 7.493592 8.515921 7.432974 7.482713 12 C 6.088534 7.223336 8.162404 7.270510 7.346049 13 C 4.766753 5.986562 6.877069 6.125021 6.171035 14 H 4.685643 6.060526 6.831437 6.293743 6.365024 15 H 6.891882 8.114063 9.005337 8.184202 8.295075 16 H 7.654222 8.542829 9.575710 8.442257 8.509882 17 H 6.594775 7.106793 8.196943 6.917667 6.879229 18 N 4.453555 4.718476 5.807578 4.604572 4.378759 19 O 3.779107 3.881261 4.931030 3.955029 3.357078 20 O 5.480871 5.540476 6.622853 5.245186 5.168798 21 O 2.643005 4.123368 4.755528 4.584100 4.508552 22 H 1.093628 2.183072 2.526427 3.089845 2.528536 23 H 1.094959 2.182281 2.521253 2.534153 3.087689 6 7 8 9 10 6 O 0.000000 7 C 1.329788 0.000000 8 C 2.427443 1.525716 0.000000 9 C 3.086744 2.692269 1.417709 0.000000 10 C 4.458560 3.927047 2.450791 1.398684 0.000000 11 C 5.188859 4.354974 2.848354 2.429492 1.389792 12 C 4.840947 3.758977 2.461852 2.791949 2.398138 13 C 3.608683 2.428657 1.407947 2.395498 2.753950 14 H 3.790188 2.497538 2.125497 3.367913 3.836292 15 H 5.737091 4.569915 3.432917 3.877751 3.390703 16 H 6.260009 5.439592 3.933996 3.407707 2.146037 17 H 5.147987 4.812072 3.413547 2.131128 1.080888 18 N 3.108388 3.313092 2.585402 1.491211 2.418128 19 O 2.649861 3.150924 2.957692 2.350628 3.497703 20 O 4.182956 4.472395 3.634559 2.339775 2.686866 21 O 2.237158 1.219010 2.390160 3.740519 4.830708 22 H 2.076265 2.574467 4.036178 4.929983 6.289215 23 H 2.076744 2.676799 4.087137 5.014021 6.310897 11 12 13 14 15 11 C 0.000000 12 C 1.391732 0.000000 13 C 2.404079 1.390565 0.000000 14 H 3.388003 2.149471 1.082475 0.000000 15 H 2.159958 1.086005 2.146115 2.472010 0.000000 16 H 1.085758 2.163448 3.397293 4.298908 2.510427 17 H 2.154027 3.386214 3.834503 4.916741 4.298268 18 N 3.727677 4.274051 3.814163 4.696138 5.359692 19 O 4.713287 5.042017 4.318341 5.024061 6.110191 20 O 4.069212 4.914318 4.720448 5.681569 5.973823 21 O 4.978993 4.079203 2.693520 2.242288 4.658434 22 H 6.878272 6.290580 4.930976 4.727989 7.034479 23 H 6.830381 6.207119 4.877219 4.633710 6.907701 16 17 18 19 20 16 H 0.000000 17 H 2.481759 0.000000 18 N 4.562838 2.535520 0.000000 19 O 5.613743 3.693308 1.227243 0.000000 20 O 4.688093 2.306233 1.236093 2.161737 0.000000 21 O 6.031908 5.801004 4.503735 4.297257 5.671295 22 H 7.962591 7.027242 4.929121 4.143602 6.050753 23 H 7.896820 7.072298 5.137364 4.646155 6.123816 21 22 23 21 O 0.000000 22 H 2.529650 0.000000 23 H 2.660291 1.766964 0.000000 Stoichiometry C9H9NO4 Framework group C1[X(C9H9NO4)] Deg. of freedom 63 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 -3.165188 -0.655648 0.150713 2 6 0 -4.020069 0.578816 0.363043 3 1 0 -5.079048 0.298223 0.356020 4 1 0 -3.793394 1.053461 1.322550 5 1 0 -3.848209 1.312024 -0.430635 6 8 0 -1.779919 -0.225183 0.178264 7 6 0 -0.874656 -1.146020 -0.139376 8 6 0 0.585347 -0.707412 -0.077570 9 6 0 1.195707 0.570944 -0.021296 10 6 0 2.580967 0.701218 0.121537 11 6 0 3.405432 -0.415134 0.195951 12 6 0 2.835957 -1.683310 0.130028 13 6 0 1.457220 -1.810133 0.000900 14 1 0 1.001361 -2.791334 -0.033575 15 1 0 3.454084 -2.574519 0.185453 16 1 0 4.478677 -0.285406 0.296887 17 1 0 2.994874 1.699059 0.157760 18 7 0 0.486140 1.874599 -0.165201 19 8 0 -0.566829 1.920765 -0.793890 20 8 0 1.020023 2.879320 0.317947 21 8 0 -1.166175 -2.311089 -0.348228 22 1 0 -3.360135 -1.139726 -0.810374 23 1 0 -3.312290 -1.404394 0.936001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0356952 0.5466027 0.3688912 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 881.0798281994 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 228 RedAO= T EigKep= 3.80D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/556321/Gau-4069.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999881 -0.000060 0.001056 -0.015366 Ang= -1.77 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) = -703.927394686 A.U. after 17 cycles NFock= 17 Conv=0.33D-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 -0.000464906 0.000475583 0.000565329 2 6 0.000047437 -0.000393770 0.000028338 3 1 -0.000048122 0.000109096 0.000017119 4 1 0.000125571 0.000265988 -0.000041557 5 1 -0.000034309 0.000041185 -0.000132084 6 8 -0.004996894 -0.000070086 0.002549691 7 6 0.000627848 0.007091294 -0.003490992 8 6 -0.000231690 -0.000597952 -0.000671158 9 6 0.000555225 0.000139744 0.001084372 10 6 0.000754812 -0.000803965 0.002886080 11 6 0.000151485 -0.000188243 -0.000157064 12 6 -0.000129354 0.000056579 0.000251773 13 6 0.001304303 0.000493513 0.001391269 14 1 0.000592824 -0.000282469 -0.000254156 15 1 -0.000164182 -0.000113988 0.000051335 16 1 0.000088275 0.000101186 -0.000104353 17 1 -0.000937155 0.000361651 0.001018905 18 7 0.000920496 -0.002534852 0.010895025 19 8 0.002509031 -0.002108479 -0.008524293 20 8 0.002069918 0.003053499 -0.008595970 21 8 -0.002352016 -0.005071465 0.001281198 22 1 -0.000153936 -0.000047837 0.000173849 23 1 -0.000234662 0.000023787 -0.000222657 ------------------------------------------------------------------- Cartesian Forces: Max 0.010895025 RMS 0.002536374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013615133 RMS 0.003343080 Search for a local minimum. Step number 2 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.70D-03 DEPred=-7.51D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.19D-01 DXNew= 5.0454D-01 1.5584D+00 Trust test= 1.16D+00 RLast= 5.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.00355 0.00356 0.00544 0.01008 Eigenvalues --- 0.01294 0.01449 0.01464 0.01775 0.02096 Eigenvalues --- 0.02124 0.02168 0.02211 0.02220 0.02223 Eigenvalues --- 0.02562 0.05374 0.05584 0.05667 0.05801 Eigenvalues --- 0.11247 0.13554 0.15947 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16618 Eigenvalues --- 0.21911 0.22000 0.22718 0.24441 0.24922 Eigenvalues --- 0.24972 0.24986 0.25000 0.25000 0.29080 Eigenvalues --- 0.30679 0.30857 0.32030 0.34066 0.34162 Eigenvalues --- 0.34215 0.34229 0.34308 0.35275 0.35302 Eigenvalues --- 0.35689 0.35901 0.38052 0.39488 0.41509 Eigenvalues --- 0.44364 0.46070 0.46626 0.47348 0.58679 Eigenvalues --- 0.78905 0.93004 0.94488 RFO step: Lambda=-8.62528143D-03 EMin= 2.81633141D-03 Quartic linear search produced a step of 0.33131. Iteration 1 RMS(Cart)= 0.23117880 RMS(Int)= 0.01804389 Iteration 2 RMS(Cart)= 0.03277901 RMS(Int)= 0.00098555 Iteration 3 RMS(Cart)= 0.00058931 RMS(Int)= 0.00088107 Iteration 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.00088107 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86579 -0.00013 -0.00016 -0.00069 -0.00085 2.86494 R2 2.74175 -0.00058 -0.00036 -0.00225 -0.00261 2.73914 R3 2.06666 -0.00007 -0.00137 -0.00232 -0.00369 2.06297 R4 2.06917 0.00001 -0.00010 -0.00012 -0.00022 2.06896 R5 2.07028 -0.00003 -0.00066 -0.00112 -0.00178 2.06850 R6 2.06778 0.00016 -0.00013 0.00031 0.00018 2.06796 R7 2.06755 -0.00007 -0.00095 -0.00167 -0.00262 2.06493 R8 2.51293 0.00219 -0.00302 -0.00051 -0.00353 2.50940 R9 2.88318 -0.00680 -0.00343 -0.03078 -0.03422 2.84897 R10 2.30360 -0.00195 -0.00327 -0.00753 -0.01080 2.29280 R11 2.67908 -0.00840 -0.00341 -0.02843 -0.03174 2.64734 R12 2.66063 -0.00250 -0.00041 -0.00727 -0.00764 2.65300 R13 2.64313 -0.00314 -0.00005 -0.00820 -0.00824 2.63489 R14 2.81798 -0.00667 -0.00685 -0.03333 -0.04018 2.77780 R15 2.62633 0.00133 0.00022 0.00382 0.00399 2.63032 R16 2.04258 0.00132 0.00001 0.00412 0.00412 2.04671 R17 2.62999 0.00232 0.00084 0.00758 0.00836 2.63835 R18 2.05179 -0.00002 -0.00003 -0.00011 -0.00014 2.05164 R19 2.62779 0.00128 0.00051 0.00426 0.00474 2.63253 R20 2.05225 -0.00006 -0.00002 -0.00022 -0.00024 2.05201 R21 2.04558 0.00064 -0.00007 0.00189 0.00182 2.04740 R22 2.31915 -0.00181 -0.02090 -0.03555 -0.05644 2.26271 R23 2.33588 -0.00414 -0.01617 -0.03143 -0.04760 2.28828 A1 1.86926 0.00022 -0.00014 0.00061 0.00047 1.86974 A2 1.96370 -0.00006 0.00064 0.00089 0.00153 1.96523 A3 1.96112 0.00007 -0.00015 0.00061 0.00045 1.96157 A4 1.89464 -0.00011 -0.00047 -0.00152 -0.00199 1.89264 A5 1.89392 -0.00023 -0.00000 -0.00217 -0.00217 1.89175 A6 1.87931 0.00009 0.00009 0.00134 0.00143 1.88074 A7 1.91295 0.00009 -0.00021 0.00021 -0.00001 1.91294 A8 1.93810 -0.00012 -0.00094 -0.00230 -0.00324 1.93485 A9 1.93413 -0.00010 0.00136 0.00153 0.00289 1.93702 A10 1.89332 -0.00009 0.00006 -0.00113 -0.00107 1.89225 A11 1.89529 0.00007 -0.00011 0.00076 0.00065 1.89593 A12 1.88901 0.00014 -0.00017 0.00095 0.00078 1.88979 A13 2.02638 0.00156 0.00427 0.01316 0.01743 2.04381 A14 2.02939 -0.01036 -0.00686 -0.04857 -0.05969 1.96970 A15 2.14118 0.00658 0.00024 0.03707 0.03304 2.17422 A16 2.10661 0.00409 0.00464 0.03146 0.03184 2.13845 A17 2.30880 -0.01362 -0.01060 -0.07508 -0.08589 2.22291 A18 1.94946 0.01023 0.00866 0.05845 0.06637 2.01583 A19 2.02351 0.00335 0.00151 0.01507 0.01629 2.03980 A20 2.11114 0.00356 0.00171 0.01602 0.01756 2.12871 A21 2.18904 -0.00888 -0.00868 -0.05135 -0.06026 2.12878 A22 1.98198 0.00529 0.00673 0.03380 0.04000 2.02198 A23 2.11553 -0.00362 -0.00227 -0.02091 -0.02329 2.09224 A24 2.05857 0.00145 0.00146 0.00841 0.00981 2.06839 A25 2.10898 0.00216 0.00077 0.01230 0.01298 2.12196 A26 2.07906 0.00027 0.00065 0.00535 0.00587 2.08493 A27 2.08909 0.00001 -0.00039 -0.00184 -0.00220 2.08689 A28 2.11501 -0.00028 -0.00027 -0.00358 -0.00383 2.11118 A29 2.08657 0.00034 0.00052 0.00577 0.00617 2.09274 A30 2.10884 -0.00034 -0.00034 -0.00413 -0.00446 2.10439 A31 2.08774 -0.00001 -0.00019 -0.00171 -0.00187 2.08588 A32 2.15044 -0.00391 -0.00214 -0.02173 -0.02392 2.12653 A33 2.03463 0.00188 0.00116 0.01042 0.01152 2.04615 A34 2.09806 0.00203 0.00096 0.01119 0.01205 2.11011 A35 2.08356 -0.00723 0.00146 -0.02968 -0.02827 2.05528 A36 2.05709 -0.00583 0.01249 -0.00725 0.00519 2.06228 A37 2.14151 0.01304 -0.01416 0.03650 0.02229 2.16380 D1 -3.13525 0.00005 -0.00006 -0.00099 -0.00106 -3.13630 D2 -1.04368 -0.00007 -0.00072 -0.00371 -0.00443 -1.04811 D3 1.05643 -0.00003 -0.00064 -0.00303 -0.00368 1.05275 D4 1.06746 0.00008 0.00023 -0.00004 0.00020 1.06766 D5 -3.12416 -0.00004 -0.00042 -0.00276 -0.00317 -3.12733 D6 -1.02405 -0.00001 -0.00035 -0.00208 -0.00242 -1.02647 D7 -1.05715 -0.00005 -0.00024 -0.00291 -0.00315 -1.06030 D8 1.03442 -0.00017 -0.00090 -0.00563 -0.00653 1.02789 D9 3.13453 -0.00014 -0.00082 -0.00495 -0.00577 3.12875 D10 -3.01559 -0.00028 -0.00597 -0.01619 -0.02216 -3.03775 D11 -0.89113 -0.00028 -0.00556 -0.01563 -0.02118 -0.91231 D12 1.14662 -0.00036 -0.00570 -0.01604 -0.02175 1.12487 D13 -3.11561 -0.00134 0.02830 -0.08550 -0.05735 3.11023 D14 -0.09094 0.00179 -0.00792 0.10987 0.10210 0.01116 D15 -0.27388 -0.00047 -0.05360 -0.03952 -0.09354 -0.36741 D16 2.80697 -0.00102 -0.06876 -0.07162 -0.14029 2.66668 D17 2.98216 -0.00373 -0.01813 -0.23130 -0.24951 2.73265 D18 -0.22017 -0.00429 -0.03329 -0.26339 -0.29626 -0.51644 D19 3.06477 -0.00128 -0.02427 -0.06696 -0.08981 2.97497 D20 -0.12863 -0.00198 -0.03209 -0.10456 -0.13443 -0.26306 D21 -0.01406 -0.00086 -0.00864 -0.03480 -0.04380 -0.05785 D22 3.07573 -0.00156 -0.01647 -0.07239 -0.08842 2.98731 D23 -3.08836 0.00160 0.01780 0.05187 0.07218 -3.01618 D24 0.04217 0.00124 0.01206 0.03870 0.05292 0.09509 D25 0.00327 0.00044 0.00520 0.02170 0.02640 0.02967 D26 3.13380 0.00009 -0.00054 0.00853 0.00714 3.14094 D27 0.01432 0.00060 0.00620 0.02353 0.02961 0.04393 D28 3.14032 0.00021 0.00003 0.00900 0.00856 -3.13431 D29 -3.08122 0.00162 0.01338 0.05931 0.07444 -3.00678 D30 0.04478 0.00123 0.00721 0.04478 0.05339 0.09817 D31 -0.44758 -0.00193 -0.06066 -0.08938 -0.15022 -0.59781 D32 2.74142 -0.00174 -0.05475 -0.08055 -0.13548 2.60594 D33 2.64554 -0.00260 -0.06803 -0.12480 -0.19265 2.45290 D34 -0.44864 -0.00241 -0.06212 -0.11597 -0.17790 -0.62654 D35 -0.00293 0.00006 0.00031 0.00288 0.00329 0.00037 D36 3.13106 -0.00017 -0.00318 -0.00665 -0.00983 3.12123 D37 -3.12848 0.00047 0.00666 0.01788 0.02505 -3.10343 D38 0.00551 0.00024 0.00317 0.00836 0.01193 0.01744 D39 -0.00782 -0.00041 -0.00384 -0.01599 -0.01988 -0.02770 D40 -3.14157 -0.00014 -0.00025 -0.00705 -0.00706 3.13455 D41 3.14149 -0.00018 -0.00030 -0.00633 -0.00658 3.13491 D42 0.00774 0.00009 0.00330 0.00261 0.00624 0.01398 D43 0.00766 0.00016 0.00096 0.00324 0.00460 0.01225 D44 -3.12249 0.00053 0.00691 0.01688 0.02457 -3.09793 D45 3.14150 -0.00011 -0.00259 -0.00560 -0.00809 3.13341 D46 0.01135 0.00026 0.00335 0.00804 0.01188 0.02323 Item Value Threshold Converged? Maximum Force 0.013615 0.000450 NO RMS Force 0.003343 0.000300 NO Maximum Displacement 0.966188 0.001800 NO RMS Displacement 0.250522 0.001200 NO Predicted change in Energy=-7.615348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129022 -0.028988 0.041333 2 6 0 -0.311866 0.368671 1.492842 3 1 0 0.659990 0.377592 1.996402 4 1 0 -0.750814 1.368063 1.570734 5 1 0 -0.967402 -0.334932 2.011726 6 8 0 -1.441685 -0.016497 -0.573312 7 6 0 -1.528348 -0.454840 -1.823798 8 6 0 -2.940019 -0.440505 -2.352821 9 6 0 -4.126777 -0.428787 -1.608497 10 6 0 -5.369888 -0.219926 -2.204478 11 6 0 -5.460072 -0.067459 -3.585063 12 6 0 -4.299924 -0.126202 -4.359567 13 6 0 -3.062498 -0.302927 -3.744591 14 1 0 -2.148283 -0.310585 -4.325960 15 1 0 -4.350094 -0.016114 -5.438685 16 1 0 -6.432604 0.075922 -4.045859 17 1 0 -6.250935 -0.215238 -1.574577 18 7 0 -4.149644 -0.753236 -0.174982 19 8 0 -3.380414 -1.580569 0.221896 20 8 0 -4.985808 -0.218515 0.518697 21 8 0 -0.592249 -0.870873 -2.473972 22 1 0 0.294678 -1.028963 -0.069506 23 1 0 0.514516 0.668721 -0.504326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516062 0.000000 3 H 2.147123 1.094603 0.000000 4 H 2.162740 1.094316 1.775554 0.000000 5 H 2.163084 1.092715 1.776607 1.772450 0.000000 6 O 1.449493 2.386177 3.343019 2.644096 2.647408 7 C 2.370269 3.627409 4.480590 3.930697 3.878180 8 C 3.715242 4.727693 5.704830 4.843328 4.790786 9 C 4.343250 4.980742 6.046377 4.973259 4.805878 10 C 5.704980 6.292870 7.373184 6.173312 6.096842 11 C 6.447661 7.244264 8.294937 7.128820 7.181899 12 C 6.064140 7.099310 8.077926 7.070889 7.193236 13 C 4.797244 5.953799 6.875974 6.032311 6.125817 14 H 4.819748 6.139404 6.952140 6.288226 6.446808 15 H 6.917240 8.031277 8.974210 8.000170 8.188581 16 H 7.513407 8.259924 9.322274 8.093113 8.168939 17 H 6.334325 6.709885 7.801553 6.530786 6.386832 18 N 4.091055 4.332303 5.396874 4.370295 3.883726 19 O 3.607154 3.851082 4.827849 4.174757 3.252342 20 O 4.883869 4.810352 5.866344 4.643188 4.288388 21 O 2.692603 4.165417 4.807391 4.625756 4.533151 22 H 1.091676 2.182248 2.525831 3.086936 2.531018 23 H 1.094844 2.182114 2.521816 2.529034 3.087705 6 7 8 9 10 6 O 0.000000 7 C 1.327919 0.000000 8 C 2.364622 1.507610 0.000000 9 C 2.907113 2.607464 1.400911 0.000000 10 C 4.258270 3.867497 2.444366 1.394325 0.000000 11 C 5.022019 4.325573 2.829885 2.411441 1.391904 12 C 4.745238 3.770910 2.444413 2.773071 2.407907 13 C 3.572966 2.462954 1.403906 2.389860 2.775408 14 H 3.829900 2.581850 2.130024 3.363483 3.858451 15 H 5.668394 4.606749 3.419206 3.858822 3.397295 16 H 6.080821 5.410267 3.915511 3.392979 2.146526 17 H 4.916393 4.735225 3.408603 2.135135 1.083070 18 N 2.834518 3.111082 2.510772 1.469951 2.427400 19 O 2.614832 2.980316 2.850064 2.287793 3.420036 20 O 3.714042 4.182962 3.532726 2.303715 2.750127 21 O 2.250334 1.213297 2.389962 3.665702 4.829306 22 H 2.072164 2.594336 4.002883 4.719954 6.107369 23 H 2.073887 2.678934 4.071994 4.895438 6.189218 11 12 13 14 15 11 C 0.000000 12 C 1.396156 0.000000 13 C 2.414386 1.393072 0.000000 14 H 3.402350 2.159788 1.083438 0.000000 15 H 2.161157 1.085878 2.147119 2.484520 0.000000 16 H 1.085684 2.165084 3.404689 4.310829 2.507047 17 H 2.165492 3.401550 3.857821 4.940744 4.310937 18 N 3.717011 4.233971 3.758560 4.629472 5.318844 19 O 4.594281 4.893923 4.179289 4.879959 5.952308 20 O 4.133835 4.927111 4.677807 5.615223 5.994622 21 O 5.057242 4.225737 2.835342 2.482947 4.862256 22 H 6.811812 6.350588 5.030309 4.959993 7.171321 23 H 6.762293 6.218812 4.923256 4.759667 6.962853 16 17 18 19 20 16 H 0.000000 17 H 2.494997 0.000000 18 N 4.569803 2.581422 0.000000 19 O 5.502141 3.651210 1.197374 0.000000 20 O 4.797404 2.445885 1.210904 2.126164 0.000000 21 O 6.121845 5.767105 4.237246 3.942745 5.355838 22 H 7.892305 6.765533 4.454115 3.727665 5.374602 23 H 7.820252 6.906385 4.887210 4.556006 5.664568 21 22 23 21 O 0.000000 22 H 2.567701 0.000000 23 H 2.734005 1.766218 0.000000 Stoichiometry C9H9NO4 Framework group C1[X(C9H9NO4)] Deg. of freedom 63 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 -3.022421 -0.727529 0.223880 2 6 0 -3.831919 0.481793 0.648967 3 1 0 -4.898625 0.237771 0.621618 4 1 0 -3.572757 0.785624 1.667813 5 1 0 -3.650287 1.328277 -0.017741 6 8 0 -1.624630 -0.348949 0.286224 7 6 0 -0.738725 -1.229351 -0.164813 8 6 0 0.679100 -0.721616 -0.095070 9 6 0 1.101897 0.611893 -0.020596 10 6 0 2.429686 0.952115 0.235076 11 6 0 3.387637 -0.048291 0.372598 12 6 0 3.005821 -1.385790 0.251920 13 6 0 1.669274 -1.709113 0.028860 14 1 0 1.348703 -2.742516 -0.027252 15 1 0 3.739330 -2.180514 0.349435 16 1 0 4.423383 0.222825 0.552697 17 1 0 2.693659 2.001220 0.287410 18 7 0 0.200183 1.732385 -0.324181 19 8 0 -0.622134 1.570544 -1.179346 20 8 0 0.375421 2.780431 0.256492 21 8 0 -1.021246 -2.313399 -0.630767 22 1 0 -3.248635 -1.046612 -0.795321 23 1 0 -3.177441 -1.586450 0.884868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0779840 0.5668086 0.3988545 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 894.8630205289 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 228 RedAO= T EigKep= 3.87D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/556321/Gau-4069.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999047 0.012936 -0.000204 -0.041688 Ang= 5.00 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) = -703.930869611 A.U. after 17 cycles NFock= 17 Conv=0.36D-08 -V/T= 2.0088 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 -0.000640482 0.000174485 -0.000420341 2 6 0.000349984 0.000739514 -0.000484955 3 1 0.000406928 0.000044816 0.000372618 4 1 0.000153615 0.000357729 0.000107275 5 1 -0.000531410 -0.000902864 -0.000053507 6 8 0.001688002 0.011107413 0.004063530 7 6 -0.005829975 -0.017289532 0.001533430 8 6 0.001773187 0.006165049 -0.007498495 9 6 -0.002763686 0.001693382 -0.003017537 10 6 0.000715064 -0.002132195 0.001519162 11 6 0.001127213 -0.000461455 -0.000821893 12 6 -0.000459415 0.000098251 0.000337601 13 6 0.001605549 0.001652138 0.002529523 14 1 0.000697056 -0.000211222 -0.000872312 15 1 -0.000526567 -0.000314721 -0.000044468 16 1 0.000257724 0.000410867 -0.000488052 17 1 -0.000405421 0.000304855 0.000191916 18 7 -0.007467432 0.011405659 -0.017616660 19 8 0.031750322 -0.035908593 0.011186900 20 8 -0.025381613 0.020454416 0.013673267 21 8 0.003163625 0.003813827 -0.004313310 22 1 0.000260826 -0.001386394 0.000114208 23 1 0.000056907 0.000184576 0.000002101 ------------------------------------------------------------------- Cartesian Forces: Max 0.035908593 RMS 0.008371545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048916962 RMS 0.006267266 Search for a local minimum. Step number 3 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.47D-03 DEPred=-7.62D-03 R= 4.56D-01 Trust test= 4.56D-01 RLast= 6.29D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.00355 0.00369 0.00544 0.01010 Eigenvalues --- 0.01361 0.01479 0.01661 0.02097 0.02120 Eigenvalues --- 0.02167 0.02212 0.02221 0.02224 0.02323 Eigenvalues --- 0.02588 0.05374 0.05570 0.05667 0.05805 Eigenvalues --- 0.11263 0.13555 0.15970 0.15991 0.15996 Eigenvalues --- 0.15998 0.16000 0.16000 0.16005 0.20379 Eigenvalues --- 0.21915 0.22006 0.23080 0.24583 0.24951 Eigenvalues --- 0.24971 0.24996 0.25000 0.25072 0.28996 Eigenvalues --- 0.29111 0.30681 0.32487 0.34063 0.34159 Eigenvalues --- 0.34186 0.34228 0.34305 0.35275 0.35302 Eigenvalues --- 0.35684 0.35888 0.38052 0.40182 0.41645 Eigenvalues --- 0.44310 0.46072 0.46616 0.47353 0.58576 Eigenvalues --- 0.79004 0.93336 1.12068 RFO step: Lambda=-8.15393535D-03 EMin= 2.91448246D-03 Quartic linear search produced a step of -0.26656. Iteration 1 RMS(Cart)= 0.17454404 RMS(Int)= 0.01631649 Iteration 2 RMS(Cart)= 0.06716824 RMS(Int)= 0.00179609 Iteration 3 RMS(Cart)= 0.00201946 RMS(Int)= 0.00157233 Iteration 4 RMS(Cart)= 0.00000365 RMS(Int)= 0.00157233 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00157233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86494 -0.00004 0.00023 -0.00043 -0.00021 2.86473 R2 2.73914 -0.00010 0.00069 -0.00132 -0.00062 2.73852 R3 2.06297 0.00136 0.00098 0.00100 0.00199 2.06496 R4 2.06896 0.00015 0.00006 0.00018 0.00024 2.06920 R5 2.06850 0.00053 0.00047 0.00029 0.00076 2.06926 R6 2.06796 0.00027 -0.00005 0.00061 0.00056 2.06852 R7 2.06493 0.00087 0.00070 0.00055 0.00125 2.06618 R8 2.50940 0.00701 0.00094 0.00652 0.00747 2.51687 R9 2.84897 -0.00051 0.00912 -0.01709 -0.00797 2.84100 R10 2.29280 0.00344 0.00288 -0.00180 0.00108 2.29388 R11 2.64734 0.00521 0.00846 -0.00772 0.00073 2.64807 R12 2.65300 -0.00196 0.00204 -0.00623 -0.00420 2.64880 R13 2.63489 -0.00103 0.00220 -0.00541 -0.00321 2.63168 R14 2.77780 0.00797 0.01071 -0.00370 0.00701 2.78481 R15 2.63032 0.00121 -0.00106 0.00336 0.00231 2.63262 R16 2.04671 0.00044 -0.00110 0.00285 0.00175 2.04845 R17 2.63835 -0.00094 -0.00223 0.00265 0.00042 2.63877 R18 2.05164 0.00003 0.00004 -0.00001 0.00003 2.05167 R19 2.63253 -0.00021 -0.00126 0.00182 0.00056 2.63309 R20 2.05201 0.00004 0.00006 -0.00006 0.00001 2.05202 R21 2.04740 0.00106 -0.00048 0.00264 0.00215 2.04955 R22 2.26271 0.04892 0.01505 0.01651 0.03155 2.29426 R23 2.28828 0.03439 0.01269 0.00839 0.02107 2.30935 A1 1.86974 0.00026 -0.00013 0.00082 0.00069 1.87043 A2 1.96523 -0.00024 -0.00041 -0.00079 -0.00120 1.96402 A3 1.96157 -0.00012 -0.00012 0.00030 0.00018 1.96176 A4 1.89264 -0.00020 0.00053 -0.00214 -0.00161 1.89104 A5 1.89175 0.00006 0.00058 -0.00019 0.00039 1.89214 A6 1.88074 0.00023 -0.00038 0.00187 0.00149 1.88223 A7 1.91294 0.00030 0.00000 0.00107 0.00107 1.91401 A8 1.93485 0.00026 0.00086 -0.00017 0.00069 1.93555 A9 1.93702 -0.00089 -0.00077 -0.00231 -0.00308 1.93394 A10 1.89225 -0.00022 0.00028 -0.00107 -0.00078 1.89147 A11 1.89593 0.00020 -0.00017 0.00072 0.00055 1.89648 A12 1.88979 0.00036 -0.00021 0.00180 0.00160 1.89139 A13 2.04381 -0.00207 -0.00465 0.00236 -0.00229 2.04152 A14 1.96970 0.00208 0.01591 -0.02182 -0.01511 1.95459 A15 2.17422 -0.00009 -0.00881 0.01836 0.00016 2.17438 A16 2.13845 -0.00162 -0.00849 0.01184 -0.00584 2.13261 A17 2.22291 0.00177 0.02289 -0.03608 -0.01317 2.20974 A18 2.01583 -0.00331 -0.01769 0.02246 0.00491 2.02074 A19 2.03980 0.00154 -0.00434 0.01140 0.00710 2.04690 A20 2.12871 -0.00214 -0.00468 0.00376 -0.00093 2.12778 A21 2.12878 0.00532 0.01606 -0.01604 -0.00001 2.12877 A22 2.02198 -0.00322 -0.01066 0.00958 -0.00103 2.02095 A23 2.09224 -0.00008 0.00621 -0.01100 -0.00477 2.08747 A24 2.06839 0.00017 -0.00262 0.00480 0.00218 2.07057 A25 2.12196 -0.00009 -0.00346 0.00583 0.00239 2.12435 A26 2.08493 0.00109 -0.00156 0.00495 0.00341 2.08834 A27 2.08689 0.00003 0.00059 -0.00012 0.00046 2.08735 A28 2.11118 -0.00113 0.00102 -0.00495 -0.00393 2.10725 A29 2.09274 0.00020 -0.00164 0.00277 0.00113 2.09387 A30 2.10439 -0.00060 0.00119 -0.00376 -0.00257 2.10182 A31 2.08588 0.00040 0.00050 0.00089 0.00139 2.08727 A32 2.12653 -0.00064 0.00638 -0.01318 -0.00679 2.11973 A33 2.04615 0.00067 -0.00307 0.00747 0.00441 2.05056 A34 2.11011 -0.00002 -0.00321 0.00550 0.00231 2.11242 A35 2.05528 -0.00153 0.00754 -0.01980 -0.01266 2.04262 A36 2.06228 -0.00839 -0.00138 -0.02307 -0.02486 2.03742 A37 2.16380 0.00985 -0.00594 0.03977 0.03343 2.19723 D1 -3.13630 -0.00024 0.00028 -0.00428 -0.00399 -3.14030 D2 -1.04811 -0.00016 0.00118 -0.00502 -0.00384 -1.05195 D3 1.05275 -0.00013 0.00098 -0.00440 -0.00342 1.04933 D4 1.06766 -0.00003 -0.00005 -0.00171 -0.00176 1.06589 D5 -3.12733 0.00005 0.00085 -0.00246 -0.00161 -3.12895 D6 -1.02647 0.00008 0.00065 -0.00184 -0.00119 -1.02766 D7 -1.06030 -0.00007 0.00084 -0.00380 -0.00296 -1.06326 D8 1.02789 0.00002 0.00174 -0.00455 -0.00281 1.02508 D9 3.12875 0.00005 0.00154 -0.00393 -0.00239 3.12636 D10 -3.03775 -0.00002 0.00591 -0.01374 -0.00783 -3.04558 D11 -0.91231 -0.00027 0.00565 -0.01543 -0.00978 -0.92209 D12 1.12487 -0.00006 0.00580 -0.01447 -0.00867 1.11620 D13 3.11023 0.00360 0.01529 0.09950 0.11455 -3.05841 D14 0.01116 -0.00592 -0.02722 -0.11954 -0.14652 -0.13536 D15 -0.36741 -0.00701 0.02493 -0.31376 -0.28798 -0.65540 D16 2.66668 -0.00695 0.03740 -0.33817 -0.29997 2.36672 D17 2.73265 0.00233 0.06651 -0.09964 -0.03394 2.69871 D18 -0.51644 0.00239 0.07897 -0.12406 -0.04593 -0.56236 D19 2.97497 -0.00056 0.02394 -0.05075 -0.02712 2.94785 D20 -0.26306 -0.00126 0.03583 -0.08524 -0.04993 -0.31299 D21 -0.05785 -0.00037 0.01167 -0.02659 -0.01483 -0.07269 D22 2.98731 -0.00107 0.02357 -0.06107 -0.03764 2.94967 D23 -3.01618 0.00006 -0.01924 0.03995 0.02020 -2.99599 D24 0.09509 0.00018 -0.01411 0.03242 0.01788 0.11297 D25 0.02967 0.00018 -0.00704 0.01502 0.00807 0.03774 D26 3.14094 0.00029 -0.00190 0.00749 0.00575 -3.13649 D27 0.04393 0.00024 -0.00789 0.01734 0.00946 0.05339 D28 -3.13431 0.00020 -0.00228 0.00614 0.00395 -3.13036 D29 -3.00678 0.00045 -0.01984 0.05117 0.03090 -2.97588 D30 0.09817 0.00041 -0.01423 0.03997 0.02538 0.12355 D31 -0.59781 -0.00212 0.04004 -0.21734 -0.17723 -0.77503 D32 2.60594 -0.00126 0.03611 -0.16589 -0.12975 2.47619 D33 2.45290 -0.00276 0.05135 -0.25004 -0.19872 2.25417 D34 -0.62654 -0.00189 0.04742 -0.19859 -0.15125 -0.77779 D35 0.00037 -0.00000 -0.00088 0.00347 0.00253 0.00290 D36 3.12123 0.00002 0.00262 -0.00318 -0.00058 3.12066 D37 -3.10343 0.00003 -0.00668 0.01506 0.00823 -3.09519 D38 0.01744 0.00006 -0.00318 0.00841 0.00513 0.02257 D39 -0.02770 -0.00027 0.00530 -0.01431 -0.00901 -0.03671 D40 3.13455 -0.00025 0.00188 -0.00810 -0.00626 3.12829 D41 3.13491 -0.00032 0.00175 -0.00763 -0.00592 3.12900 D42 0.01398 -0.00029 -0.00166 -0.00142 -0.00317 0.01081 D43 0.01225 0.00016 -0.00122 0.00486 0.00357 0.01582 D44 -3.09793 0.00003 -0.00655 0.01264 0.00594 -3.09199 D45 3.13341 0.00012 0.00216 -0.00134 0.00080 3.13420 D46 0.02323 -0.00001 -0.00317 0.00644 0.00317 0.02640 Item Value Threshold Converged? Maximum Force 0.048917 0.000450 NO RMS Force 0.006267 0.000300 NO Maximum Displacement 1.054437 0.001800 NO RMS Displacement 0.234412 0.001200 NO Predicted change in Energy=-6.320587D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131305 -0.028963 0.029163 2 6 0 -0.273542 0.618804 1.392350 3 1 0 0.704792 0.665654 1.881949 4 1 0 -0.663169 1.637704 1.301754 5 1 0 -0.954741 0.044503 2.026082 6 8 0 -1.450989 -0.061610 -0.568701 7 6 0 -1.571217 -0.697549 -1.732747 8 6 0 -2.954639 -0.565310 -2.306193 9 6 0 -4.159676 -0.570079 -1.591002 10 6 0 -5.369087 -0.216373 -2.183979 11 6 0 -5.405306 0.092946 -3.541848 12 6 0 -4.229741 0.041551 -4.293698 13 6 0 -3.021628 -0.274986 -3.675844 14 1 0 -2.091509 -0.275156 -4.233684 15 1 0 -4.245759 0.268178 -5.355547 16 1 0 -6.351506 0.349661 -4.008264 17 1 0 -6.267876 -0.228533 -1.578111 18 7 0 -4.247932 -1.088569 -0.214393 19 8 0 -3.684057 -2.138553 0.017005 20 8 0 -4.978989 -0.483139 0.555304 21 8 0 -0.640256 -1.127302 -2.382440 22 1 0 0.244444 -1.053281 0.089486 23 1 0 0.534523 0.534215 -0.633005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515952 0.000000 3 H 2.148107 1.095006 0.000000 4 H 2.163364 1.094611 1.775619 0.000000 5 H 2.161279 1.093375 1.777822 1.774247 0.000000 6 O 1.449164 2.386434 3.343948 2.647061 2.643941 7 C 2.371641 3.630837 4.483811 3.935245 3.880655 8 C 3.703076 4.719070 5.696247 4.808470 4.810413 9 C 4.375559 5.041415 6.103398 5.046573 4.871613 10 C 5.689243 6.281101 7.362183 6.142768 6.105664 11 C 6.370406 7.138476 8.190169 6.952311 7.128235 12 C 5.957289 6.950962 7.929548 6.824751 7.117954 13 C 4.705483 5.834160 6.757223 5.830711 6.073389 14 H 4.698391 5.979668 6.790095 6.028289 6.370173 15 H 6.783224 7.838084 8.777658 7.683112 8.085127 16 H 7.425300 8.135153 9.197053 7.887491 8.101329 17 H 6.346705 6.743416 7.835156 6.571849 6.426053 18 N 4.257782 4.614382 5.656980 4.752030 4.141098 19 O 4.131897 4.596325 5.532051 5.003645 4.031290 20 O 4.897259 4.904708 5.948536 4.866361 4.316963 21 O 2.698372 4.175213 4.817557 4.606416 4.572428 22 H 1.092728 2.182116 2.525783 3.087840 2.528553 23 H 1.094971 2.182243 2.524135 2.528921 3.086821 6 7 8 9 10 6 O 0.000000 7 C 1.331870 0.000000 8 C 2.352351 1.503391 0.000000 9 C 2.939493 2.595469 1.401298 0.000000 10 C 4.240821 3.854732 2.442592 1.392626 0.000000 11 C 4.949759 4.312536 2.822395 2.407696 1.393125 12 C 4.648409 3.764637 2.438103 2.771925 2.411545 13 C 3.488090 2.461275 1.401684 2.393491 2.782025 14 H 3.726657 2.589171 2.131761 3.368689 3.866170 15 H 5.552782 4.605484 3.414711 3.857704 3.399337 16 H 6.001233 5.396832 3.908059 3.390162 2.147919 17 H 4.924344 4.722552 3.408968 2.135727 1.083995 18 N 3.000511 3.102112 2.514366 1.473660 2.428371 19 O 3.105372 3.098744 2.899033 2.296085 3.373193 20 O 3.726641 4.110238 3.506124 2.299012 2.779750 21 O 2.254471 1.213869 2.382859 3.650095 4.819858 22 H 2.071501 2.596864 4.026354 4.738544 6.113984 23 H 2.073982 2.675970 4.022780 4.916576 6.149920 11 12 13 14 15 11 C 0.000000 12 C 1.396379 0.000000 13 C 2.415627 1.393369 0.000000 14 H 3.405200 2.162393 1.084577 0.000000 15 H 2.159805 1.085881 2.148238 2.488892 0.000000 16 H 1.085698 2.162936 3.404229 4.311472 2.501196 17 H 2.168787 3.406076 3.865329 4.949372 4.313316 18 N 3.715838 4.232994 3.761301 4.633196 5.317164 19 O 4.539572 4.861356 4.189132 4.906814 5.913727 20 O 4.159359 4.934520 4.666605 5.595999 6.003353 21 O 5.053606 4.231257 2.840822 2.501878 4.877129 22 H 6.813230 6.358404 5.044866 4.975134 7.180290 23 H 6.628548 6.028400 4.749724 4.529461 6.724900 16 17 18 19 20 16 H 0.000000 17 H 2.499389 0.000000 18 N 4.570228 2.584485 0.000000 19 O 5.432244 3.587296 1.214070 0.000000 20 O 4.837717 2.505496 1.222056 2.169564 0.000000 21 O 6.119077 5.755419 4.209187 4.005583 5.279194 22 H 7.890904 6.772843 4.502781 4.076297 5.275064 23 H 7.670973 6.909966 5.067597 5.036131 5.731134 21 22 23 21 O 0.000000 22 H 2.626517 0.000000 23 H 2.683518 1.768129 0.000000 Stoichiometry C9H9NO4 Framework group C1[X(C9H9NO4)] Deg. of freedom 63 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 -3.065316 -0.636254 0.243565 2 6 0 -3.805863 0.446822 1.002937 3 1 0 -4.880597 0.237564 0.988924 4 1 0 -3.475898 0.487763 2.045828 5 1 0 -3.634232 1.426379 0.548535 6 8 0 -1.654777 -0.308312 0.297482 7 6 0 -0.828345 -1.077512 -0.409072 8 6 0 0.612291 -0.711708 -0.183379 9 6 0 1.130044 0.579429 -0.014462 10 6 0 2.437511 0.798301 0.412192 11 6 0 3.284383 -0.288058 0.620586 12 6 0 2.814188 -1.583590 0.396119 13 6 0 1.491340 -1.786526 0.008344 14 1 0 1.095382 -2.787225 -0.126294 15 1 0 3.467204 -2.438702 0.542718 16 1 0 4.309481 -0.116380 0.934341 17 1 0 2.779773 1.819475 0.535091 18 7 0 0.377203 1.780756 -0.416604 19 8 0 -0.175575 1.749562 -1.497080 20 8 0 0.466277 2.755785 0.314701 21 8 0 -1.154702 -2.099522 -0.976931 22 1 0 -3.365646 -0.692056 -0.805598 23 1 0 -3.207062 -1.627636 0.686321 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9990308 0.5569353 0.4085848 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 888.3201479731 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 228 RedAO= T EigKep= 3.91D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/556321/Gau-4069.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999261 -0.024896 0.009046 0.027839 Ang= -4.40 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) = -703.931114979 A.U. after 17 cycles NFock= 17 Conv=0.19D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000431391 -0.000646294 -0.000179718 2 6 0.000269779 0.000455367 -0.000562122 3 1 0.000082807 -0.000064479 0.000256104 4 1 0.000078060 0.000066270 0.000046578 5 1 -0.000093067 -0.000391702 0.000489228 6 8 -0.005287830 -0.002035516 0.011005167 7 6 0.001910714 0.008170184 -0.015705086 8 6 -0.002998166 -0.000932479 -0.000992666 9 6 0.001019956 0.000206192 -0.002898971 10 6 -0.000239396 -0.001710348 0.001149317 11 6 0.001029680 -0.000516862 -0.000911857 12 6 -0.001124183 0.000673292 0.000585361 13 6 0.001918310 0.001031387 0.001832835 14 1 -0.000177750 -0.000207156 -0.000531366 15 1 -0.000357477 -0.000197203 -0.000044068 16 1 0.000147453 0.000277815 -0.000237864 17 1 -0.000295068 0.000450965 -0.000455740 18 7 -0.008397324 0.010910041 -0.012406462 19 8 0.015577188 -0.014649692 0.005747502 20 8 -0.004854717 0.006083445 0.009940134 21 8 0.001119204 -0.006340168 0.003692794 22 1 0.000593870 -0.000577632 0.000390840 23 1 -0.000353433 -0.000055426 -0.000209938 ------------------------------------------------------------------- Cartesian Forces: Max 0.015705086 RMS 0.004753900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021000153 RMS 0.003745345 Search for a local minimum. Step number 4 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.45D-04 DEPred=-6.32D-03 R= 3.88D-02 Trust test= 3.88D-02 RLast= 5.78D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00354 0.00369 0.00544 0.00620 0.01011 Eigenvalues --- 0.01441 0.01521 0.01876 0.02096 0.02125 Eigenvalues --- 0.02167 0.02213 0.02220 0.02224 0.02562 Eigenvalues --- 0.04344 0.05382 0.05571 0.05678 0.05803 Eigenvalues --- 0.11265 0.13556 0.15965 0.15986 0.15993 Eigenvalues --- 0.15997 0.15999 0.16000 0.16005 0.21903 Eigenvalues --- 0.21959 0.22078 0.23587 0.24234 0.24690 Eigenvalues --- 0.24869 0.24965 0.24998 0.26763 0.29048 Eigenvalues --- 0.29921 0.30683 0.31283 0.34063 0.34151 Eigenvalues --- 0.34175 0.34228 0.34305 0.35275 0.35302 Eigenvalues --- 0.35681 0.35889 0.38056 0.39863 0.41535 Eigenvalues --- 0.44248 0.46072 0.46618 0.47324 0.58135 Eigenvalues --- 0.67147 0.79054 0.93419 RFO step: Lambda=-6.94436345D-03 EMin= 3.54001994D-03 Quartic linear search produced a step of -0.51221. Iteration 1 RMS(Cart)= 0.16919588 RMS(Int)= 0.02412570 Iteration 2 RMS(Cart)= 0.03891907 RMS(Int)= 0.00597620 Iteration 3 RMS(Cart)= 0.00285640 RMS(Int)= 0.00530060 Iteration 4 RMS(Cart)= 0.00004496 RMS(Int)= 0.00530052 Iteration 5 RMS(Cart)= 0.00000149 RMS(Int)= 0.00530052 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00530052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86473 0.00020 0.00011 0.00041 0.00052 2.86525 R2 2.73852 0.00099 0.00032 0.00175 0.00206 2.74059 R3 2.06496 0.00077 -0.00102 0.00523 0.00421 2.06917 R4 2.06920 -0.00012 -0.00012 0.00025 0.00013 2.06932 R5 2.06926 0.00019 -0.00039 0.00194 0.00155 2.07081 R6 2.06852 0.00003 -0.00029 0.00063 0.00035 2.06886 R7 2.06618 0.00055 -0.00064 0.00349 0.00285 2.06903 R8 2.51687 0.00788 -0.00382 0.01749 0.01366 2.53053 R9 2.84100 -0.00132 0.00408 0.00583 0.00991 2.85091 R10 2.29388 0.00113 -0.00055 0.00605 0.00550 2.29938 R11 2.64807 -0.00358 -0.00037 0.01588 0.01552 2.66358 R12 2.64880 -0.00172 0.00215 -0.00372 -0.00157 2.64723 R13 2.63168 -0.00060 0.00164 0.00012 0.00177 2.63345 R14 2.78481 0.00210 -0.00359 0.03540 0.03181 2.81662 R15 2.63262 0.00124 -0.00118 0.00249 0.00131 2.63394 R16 2.04845 -0.00002 -0.00090 -0.00027 -0.00116 2.04729 R17 2.63877 0.00005 -0.00022 -0.00416 -0.00438 2.63440 R18 2.05167 0.00004 -0.00001 0.00017 0.00015 2.05182 R19 2.63309 0.00105 -0.00029 -0.00073 -0.00103 2.63206 R20 2.05202 0.00001 -0.00000 0.00017 0.00017 2.05219 R21 2.04955 0.00012 -0.00110 0.00221 0.00111 2.05066 R22 2.29426 0.02100 -0.01616 0.07900 0.06284 2.35710 R23 2.30935 0.01218 -0.01079 0.05608 0.04528 2.35463 A1 1.87043 0.00075 -0.00035 0.00241 0.00206 1.87249 A2 1.96402 -0.00050 0.00061 -0.00316 -0.00255 1.96148 A3 1.96176 0.00007 -0.00009 -0.00048 -0.00057 1.96118 A4 1.89104 0.00022 0.00082 0.00061 0.00144 1.89248 A5 1.89214 -0.00066 -0.00020 -0.00052 -0.00072 1.89142 A6 1.88223 0.00011 -0.00076 0.00123 0.00046 1.88269 A7 1.91401 0.00012 -0.00055 0.00154 0.00099 1.91500 A8 1.93555 0.00009 -0.00036 0.00274 0.00239 1.93793 A9 1.93394 0.00008 0.00158 -0.00494 -0.00336 1.93058 A10 1.89147 -0.00009 0.00040 -0.00061 -0.00021 1.89126 A11 1.89648 -0.00025 -0.00028 -0.00098 -0.00126 1.89522 A12 1.89139 0.00003 -0.00082 0.00226 0.00144 1.89283 A13 2.04152 -0.00311 0.00117 -0.01702 -0.01584 2.02568 A14 1.95459 -0.00352 0.00774 0.01015 0.02279 1.97738 A15 2.17438 0.00052 -0.00008 -0.01593 -0.01106 2.16332 A16 2.13261 0.00536 0.00299 -0.01102 -0.00312 2.12949 A17 2.20974 -0.01032 0.00675 0.00945 0.01604 2.22578 A18 2.02074 0.00778 -0.00251 -0.01325 -0.01597 2.00477 A19 2.04690 0.00264 -0.00364 0.00673 0.00294 2.04984 A20 2.12778 0.00098 0.00047 -0.00983 -0.00948 2.11829 A21 2.12877 -0.00847 0.00001 0.01797 0.01786 2.14662 A22 2.02095 0.00761 0.00053 -0.00580 -0.00544 2.01551 A23 2.08747 -0.00211 0.00244 0.00212 0.00450 2.09198 A24 2.07057 0.00170 -0.00112 0.00266 0.00147 2.07204 A25 2.12435 0.00045 -0.00122 -0.00406 -0.00536 2.11898 A26 2.08834 0.00068 -0.00174 0.00439 0.00262 2.09096 A27 2.08735 -0.00002 -0.00024 0.00168 0.00142 2.08877 A28 2.10725 -0.00065 0.00201 -0.00582 -0.00383 2.10342 A29 2.09387 0.00035 -0.00058 -0.00043 -0.00104 2.09283 A30 2.10182 -0.00050 0.00132 -0.00295 -0.00166 2.10016 A31 2.08727 0.00016 -0.00071 0.00361 0.00288 2.09015 A32 2.11973 -0.00243 0.00348 -0.00131 0.00209 2.12182 A33 2.05056 0.00170 -0.00226 0.00439 0.00205 2.05261 A34 2.11242 0.00076 -0.00119 -0.00243 -0.00370 2.10872 A35 2.04262 -0.00124 0.00649 0.01655 -0.00687 2.03575 A36 2.03742 0.00370 0.01273 -0.00333 -0.02054 2.01688 A37 2.19723 -0.00137 -0.01712 0.03148 -0.01751 2.17972 D1 -3.14030 0.00020 0.00205 -0.00199 0.00005 -3.14025 D2 -1.05195 0.00022 0.00197 -0.00003 0.00194 -1.05002 D3 1.04933 0.00037 0.00175 0.00135 0.00310 1.05243 D4 1.06589 -0.00027 0.00090 -0.00246 -0.00156 1.06434 D5 -3.12895 -0.00024 0.00083 -0.00050 0.00033 -3.12862 D6 -1.02766 -0.00009 0.00061 0.00088 0.00149 -1.02617 D7 -1.06326 -0.00009 0.00152 -0.00136 0.00016 -1.06311 D8 1.02508 -0.00007 0.00144 0.00060 0.00204 1.02712 D9 3.12636 0.00008 0.00122 0.00198 0.00320 3.12957 D10 -3.04558 -0.00006 0.00401 -0.00552 -0.00151 -3.04710 D11 -0.92209 -0.00010 0.00501 -0.00756 -0.00255 -0.92464 D12 1.11620 -0.00020 0.00444 -0.00606 -0.00161 1.11459 D13 -3.05841 -0.00670 -0.05867 0.01157 -0.04692 -3.10533 D14 -0.13536 0.00569 0.07505 -0.07315 0.00172 -0.13364 D15 -0.65540 0.00700 0.14751 -0.00951 0.13775 -0.51764 D16 2.36672 0.00843 0.15365 0.02078 0.17408 2.54079 D17 2.69871 -0.00439 0.01739 0.07368 0.09141 2.79012 D18 -0.56236 -0.00296 0.02352 0.10397 0.12774 -0.43463 D19 2.94785 0.00350 0.01389 0.05858 0.07270 3.02054 D20 -0.31299 0.00520 0.02557 0.08267 0.10859 -0.20440 D21 -0.07269 0.00176 0.00760 0.02909 0.03666 -0.03603 D22 2.94967 0.00346 0.01928 0.05317 0.07255 3.02222 D23 -2.99599 -0.00154 -0.01034 -0.04767 -0.05776 -3.05374 D24 0.11297 -0.00060 -0.00916 -0.02504 -0.03393 0.07904 D25 0.03774 -0.00123 -0.00413 -0.01997 -0.02419 0.01355 D26 -3.13649 -0.00028 -0.00295 0.00267 -0.00036 -3.13685 D27 0.05339 -0.00124 -0.00485 -0.01905 -0.02389 0.02951 D28 -3.13036 -0.00029 -0.00202 0.00002 -0.00198 -3.13234 D29 -2.97588 -0.00183 -0.01582 -0.04331 -0.05878 -3.03466 D30 0.12355 -0.00088 -0.01300 -0.02423 -0.03687 0.08668 D31 -0.77503 0.00662 0.09078 0.22539 0.31112 -0.46391 D32 2.47619 -0.00328 0.06646 -0.18979 -0.11853 2.35766 D33 2.25417 0.00788 0.10179 0.24770 0.34468 2.59886 D34 -0.77779 -0.00203 0.07747 -0.16748 -0.08496 -0.86275 D35 0.00290 -0.00008 -0.00130 -0.00127 -0.00244 0.00046 D36 3.12066 0.00052 0.00029 0.01089 0.01127 3.13192 D37 -3.09519 -0.00110 -0.00422 -0.02112 -0.02513 -3.12032 D38 0.02257 -0.00049 -0.00263 -0.00896 -0.01142 0.01114 D39 -0.03671 0.00070 0.00461 0.00953 0.01418 -0.02253 D40 3.12829 0.00014 0.00321 -0.00218 0.00105 3.12934 D41 3.12900 0.00008 0.00303 -0.00288 0.00028 3.12928 D42 0.01081 -0.00048 0.00162 -0.01459 -0.01285 -0.00204 D43 0.01582 0.00001 -0.00183 0.00136 -0.00048 0.01534 D44 -3.09199 -0.00098 -0.00304 -0.02219 -0.02518 -3.11716 D45 3.13420 0.00056 -0.00041 0.01289 0.01251 -3.13647 D46 0.02640 -0.00043 -0.00162 -0.01067 -0.01218 0.01421 Item Value Threshold Converged? Maximum Force 0.021000 0.000450 NO RMS Force 0.003745 0.000300 NO Maximum Displacement 0.940972 0.001800 NO RMS Displacement 0.195114 0.001200 NO Predicted change in Energy=-5.612989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132588 -0.051136 0.037119 2 6 0 -0.259335 0.427413 1.470253 3 1 0 0.728868 0.443295 1.943574 4 1 0 -0.677745 1.438260 1.511465 5 1 0 -0.910234 -0.240692 2.043609 6 8 0 -1.464390 -0.050027 -0.536942 7 6 0 -1.572543 -0.552826 -1.773341 8 6 0 -2.973261 -0.475746 -2.328346 9 6 0 -4.184949 -0.511783 -1.609161 10 6 0 -5.408460 -0.287915 -2.237592 11 6 0 -5.450960 -0.056817 -3.611462 12 6 0 -4.268653 -0.051410 -4.350063 13 6 0 -3.048249 -0.249950 -3.708845 14 1 0 -2.117214 -0.226192 -4.265791 15 1 0 -4.292899 0.116443 -5.422710 16 1 0 -6.406707 0.108301 -4.099517 17 1 0 -6.312796 -0.317179 -1.641747 18 7 0 -4.263145 -0.888202 -0.169107 19 8 0 -3.366466 -1.640612 0.261778 20 8 0 -4.981535 -0.157103 0.539392 21 8 0 -0.621943 -0.870375 -2.463321 22 1 0 0.272141 -1.066382 -0.029234 23 1 0 0.503898 0.604448 -0.566373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516228 0.000000 3 H 2.149683 1.095824 0.000000 4 H 2.165454 1.094796 1.776298 0.000000 5 H 2.160247 1.094884 1.778904 1.776544 0.000000 6 O 1.450256 2.389338 3.347642 2.651373 2.646259 7 C 2.367050 3.634045 4.483771 3.943988 3.886540 8 C 3.720906 4.755044 5.727102 4.865898 4.839971 9 C 4.398189 5.076941 6.138380 5.083450 4.913246 10 C 5.750234 6.385397 7.462145 6.278118 6.210068 11 C 6.449593 7.280884 8.324590 7.159833 7.254780 12 C 6.029461 7.083783 8.051696 7.033580 7.224531 13 C 4.751090 5.921142 6.833523 5.976703 6.136931 14 H 4.741774 6.064744 6.863280 6.182165 6.423826 15 H 6.866295 7.992451 8.921161 7.930909 8.204626 16 H 7.516764 8.301467 9.356687 8.128525 8.250516 17 H 6.409706 6.847142 7.938380 6.691645 6.540288 18 N 4.219563 4.522039 5.581801 4.592586 4.069078 19 O 3.610384 3.923188 4.893145 4.274388 3.341822 20 O 4.876043 4.848437 5.911084 4.691772 4.341100 21 O 2.676345 4.157973 4.792822 4.596937 4.559828 22 H 1.094958 2.182281 2.525806 3.090189 2.525164 23 H 1.095038 2.182134 2.525156 2.531587 3.086428 6 7 8 9 10 6 O 0.000000 7 C 1.339099 0.000000 8 C 2.380558 1.508637 0.000000 9 C 2.960459 2.617883 1.409508 0.000000 10 C 4.301684 3.872979 2.444117 1.393563 0.000000 11 C 5.034427 4.320513 2.821503 2.412257 1.393820 12 C 4.733264 3.762967 2.438327 2.780556 2.411976 13 C 3.550993 2.452676 1.400852 2.401941 2.781479 14 H 3.789661 2.572093 2.132789 3.378576 3.866484 15 H 5.647912 4.600669 3.415732 3.866455 3.398965 16 H 6.094547 5.405305 3.907263 3.394493 2.149477 17 H 4.979860 4.747931 3.413070 2.136975 1.083379 18 N 2.944634 3.150458 2.548771 1.490491 2.439409 19 O 2.604958 2.922866 2.867100 2.333363 3.499482 20 O 3.679711 4.138426 3.515483 2.318756 2.812653 21 O 2.256906 1.216778 2.388022 3.681466 4.827106 22 H 2.075159 2.590078 4.020871 4.761240 6.144272 23 H 2.074455 2.666020 4.044998 4.931397 6.208483 11 12 13 14 15 11 C 0.000000 12 C 1.394062 0.000000 13 C 2.412427 1.392826 0.000000 14 H 3.401572 2.160171 1.085163 0.000000 15 H 2.156790 1.085972 2.149588 2.487863 0.000000 16 H 1.085778 2.158600 3.400031 4.305726 2.493810 17 H 2.165716 3.403546 3.864542 4.949423 4.308560 18 N 3.735226 4.263877 3.796457 4.671841 5.348882 19 O 4.674987 4.960703 4.219129 4.905109 6.021538 20 O 4.178517 4.942281 4.668377 5.594542 6.007971 21 O 5.029861 4.186764 2.797001 2.428931 4.817438 22 H 6.826819 6.349688 5.023056 4.935925 7.164373 23 H 6.720876 6.125659 4.819012 4.609326 6.843349 16 17 18 19 20 16 H 0.000000 17 H 2.496094 0.000000 18 N 4.586502 2.587625 0.000000 19 O 5.596664 3.749098 1.247323 0.000000 20 O 4.860147 2.560322 1.246018 2.210502 0.000000 21 O 6.090848 5.776401 4.303729 3.943581 5.341450 22 H 7.909114 6.820769 4.540940 3.695117 5.362018 23 H 7.777257 6.962266 5.011041 4.550368 5.647359 21 22 23 21 O 0.000000 22 H 2.600497 0.000000 23 H 2.653494 1.770283 0.000000 Stoichiometry C9H9NO4 Framework group C1[X(C9H9NO4)] Deg. of freedom 63 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 -3.024686 -0.728215 0.206266 2 6 0 -3.859512 0.424087 0.729916 3 1 0 -4.921017 0.153181 0.704470 4 1 0 -3.590210 0.666833 1.762935 5 1 0 -3.712488 1.317549 0.114382 6 8 0 -1.635635 -0.315470 0.264769 7 6 0 -0.746541 -1.165300 -0.264842 8 6 0 0.681214 -0.698095 -0.126212 9 6 0 1.148775 0.630661 -0.076136 10 6 0 2.484283 0.919927 0.197287 11 6 0 3.393304 -0.118422 0.392850 12 6 0 2.961476 -1.441526 0.313284 13 6 0 1.619515 -1.720428 0.065659 14 1 0 1.263135 -2.744519 0.023139 15 1 0 3.664654 -2.257231 0.452926 16 1 0 4.434952 0.110266 0.596774 17 1 0 2.795365 1.957038 0.233907 18 7 0 0.293312 1.805138 -0.408325 19 8 0 -0.651936 1.603405 -1.196757 20 8 0 0.370896 2.766868 0.380103 21 8 0 -1.024108 -2.284698 -0.652726 22 1 0 -3.267255 -0.981217 -0.831078 23 1 0 -3.141010 -1.634836 0.809272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0630208 0.5598997 0.3970223 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 889.4288287858 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 228 RedAO= T EigKep= 3.88D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/556321/Gau-4069.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999518 0.017271 -0.008848 -0.024250 Ang= 3.56 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) = -703.924986340 A.U. after 17 cycles NFock= 17 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 0.000028505 -0.000124969 -0.000211593 2 6 -0.000357999 -0.000582101 0.000407454 3 1 -0.000184678 -0.000042303 -0.000183464 4 1 0.000043004 -0.000121858 -0.000050622 5 1 0.000132028 0.000451640 -0.000228286 6 8 -0.000315256 -0.001448305 -0.000824993 7 6 0.003228921 0.010067312 -0.004357540 8 6 -0.000214486 -0.003022563 0.005213323 9 6 -0.009558271 -0.012470224 -0.001172669 10 6 0.001188109 -0.000652165 0.000244342 11 6 -0.000996730 0.000770437 0.000357886 12 6 -0.000429778 0.000058632 -0.000034142 13 6 -0.000130802 0.000701159 0.000181173 14 1 -0.000257195 0.000064890 0.000744374 15 1 -0.000055488 -0.000020071 0.000050096 16 1 -0.000095080 -0.000093793 0.000018780 17 1 -0.000572533 -0.000106698 0.000219722 18 7 0.046743199 0.035500872 0.014405586 19 8 -0.032328807 -0.000752307 -0.008381620 20 8 -0.003019938 -0.023619811 -0.009875277 21 8 -0.002724623 -0.005077882 0.003288095 22 1 -0.000144336 0.000729447 0.000210597 23 1 0.000022233 -0.000209338 -0.000021221 ------------------------------------------------------------------- Cartesian Forces: Max 0.046743199 RMS 0.009249056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025681880 RMS 0.005396108 Search for a local minimum. Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 6.13D-03 DEPred=-5.61D-03 R=-1.09D+00 Trust test=-1.09D+00 RLast= 6.00D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00355 0.00395 0.00544 0.01010 0.01161 Eigenvalues --- 0.01458 0.01559 0.02092 0.02117 0.02162 Eigenvalues --- 0.02209 0.02219 0.02223 0.02238 0.02568 Eigenvalues --- 0.05364 0.05584 0.05677 0.05803 0.09131 Eigenvalues --- 0.11267 0.13562 0.15964 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16010 0.20953 Eigenvalues --- 0.21927 0.22005 0.23175 0.24442 0.24743 Eigenvalues --- 0.24871 0.24979 0.25007 0.25664 0.28855 Eigenvalues --- 0.29161 0.30682 0.31839 0.34063 0.34153 Eigenvalues --- 0.34175 0.34228 0.34305 0.35275 0.35302 Eigenvalues --- 0.35680 0.35893 0.38054 0.39897 0.41573 Eigenvalues --- 0.44264 0.46068 0.46619 0.47307 0.57642 Eigenvalues --- 0.70247 0.79025 0.93439 RFO step: Lambda=-9.53677811D-03 EMin= 3.54693777D-03 Quartic linear search produced a step of -0.68221. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.945 Iteration 1 RMS(Cart)= 0.11843186 RMS(Int)= 0.01570511 Iteration 2 RMS(Cart)= 0.01921086 RMS(Int)= 0.00493732 Iteration 3 RMS(Cart)= 0.00100915 RMS(Int)= 0.00486121 Iteration 4 RMS(Cart)= 0.00001466 RMS(Int)= 0.00486120 Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.00486120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86525 -0.00011 -0.00036 0.00080 0.00045 2.86570 R2 2.74059 -0.00045 -0.00141 0.00336 0.00196 2.74254 R3 2.06917 -0.00074 -0.00287 0.00376 0.00088 2.07005 R4 2.06932 -0.00010 -0.00009 -0.00024 -0.00032 2.06900 R5 2.07081 -0.00025 -0.00105 0.00116 0.00011 2.07092 R6 2.06886 -0.00013 -0.00024 0.00001 -0.00023 2.06863 R7 2.06903 -0.00047 -0.00195 0.00263 0.00069 2.06972 R8 2.53053 -0.00140 -0.00932 0.01648 0.00716 2.53769 R9 2.85091 -0.00116 -0.00676 0.01150 0.00473 2.85564 R10 2.29938 -0.00267 -0.00375 0.00388 0.00013 2.29950 R11 2.66358 -0.00342 -0.01058 0.01178 0.00119 2.66477 R12 2.64723 -0.00018 0.00107 -0.00196 -0.00089 2.64633 R13 2.63345 -0.00069 -0.00121 0.00283 0.00162 2.63507 R14 2.81662 -0.00713 -0.02170 0.02921 0.00751 2.82413 R15 2.63394 -0.00079 -0.00090 0.00131 0.00042 2.63435 R16 2.04729 0.00060 0.00079 -0.00189 -0.00109 2.04620 R17 2.63440 0.00015 0.00299 -0.00506 -0.00207 2.63233 R18 2.05182 0.00006 -0.00010 0.00026 0.00015 2.05198 R19 2.63206 0.00113 0.00070 0.00038 0.00109 2.63315 R20 2.05219 -0.00005 -0.00012 0.00017 0.00006 2.05225 R21 2.05066 -0.00060 -0.00076 -0.00001 -0.00077 2.04989 R22 2.35710 -0.02568 -0.04287 0.05217 0.00930 2.36640 R23 2.35463 -0.01773 -0.03089 0.03646 0.00557 2.36020 A1 1.87249 -0.00071 -0.00141 0.00260 0.00120 1.87368 A2 1.96148 -0.00008 0.00174 -0.00363 -0.00189 1.95958 A3 1.96118 0.00033 0.00039 -0.00024 0.00015 1.96134 A4 1.89248 0.00032 -0.00098 0.00391 0.00293 1.89540 A5 1.89142 0.00028 0.00049 -0.00232 -0.00183 1.88960 A6 1.88269 -0.00012 -0.00032 -0.00014 -0.00045 1.88224 A7 1.91500 -0.00012 -0.00068 0.00059 -0.00008 1.91492 A8 1.93793 -0.00010 -0.00163 0.00220 0.00058 1.93851 A9 1.93058 0.00017 0.00229 -0.00147 0.00082 1.93140 A10 1.89126 0.00008 0.00014 0.00005 0.00019 1.89145 A11 1.89522 0.00006 0.00086 -0.00254 -0.00168 1.89354 A12 1.89283 -0.00008 -0.00098 0.00110 0.00011 1.89294 A13 2.02568 0.00143 0.01081 -0.01940 -0.00859 2.01709 A14 1.97738 -0.00183 -0.01555 0.03303 0.00549 1.98287 A15 2.16332 0.00105 0.00754 -0.00400 -0.00841 2.15491 A16 2.12949 0.00150 0.00213 0.01997 0.01002 2.13951 A17 2.22578 0.00048 -0.01094 0.00497 -0.00593 2.21985 A18 2.00477 0.00090 0.01090 -0.00473 0.00626 2.01102 A19 2.04984 -0.00141 -0.00200 0.00304 0.00105 2.05089 A20 2.11829 0.00217 0.00647 -0.00745 -0.00102 2.11728 A21 2.14662 -0.00103 -0.01218 0.00335 -0.00885 2.13777 A22 2.01551 -0.00115 0.00371 0.00780 0.01153 2.02705 A23 2.09198 -0.00002 -0.00307 0.00300 -0.00009 2.09188 A24 2.07204 0.00013 -0.00101 0.00510 0.00410 2.07614 A25 2.11898 -0.00011 0.00366 -0.00748 -0.00382 2.11516 A26 2.09096 -0.00116 -0.00179 0.00244 0.00065 2.09161 A27 2.08877 0.00050 -0.00097 0.00176 0.00080 2.08957 A28 2.10342 0.00065 0.00262 -0.00403 -0.00141 2.10201 A29 2.09283 0.00006 0.00071 -0.00022 0.00048 2.09332 A30 2.10016 -0.00009 0.00113 -0.00270 -0.00157 2.09859 A31 2.09015 0.00003 -0.00197 0.00309 0.00113 2.09128 A32 2.12182 0.00035 -0.00142 0.00092 -0.00050 2.12132 A33 2.05261 -0.00067 -0.00140 0.00311 0.00174 2.05434 A34 2.10872 0.00032 0.00252 -0.00378 -0.00123 2.10750 A35 2.03575 0.01042 0.00469 0.04679 0.02560 2.06135 A36 2.01688 0.00748 0.01402 0.04643 0.03457 2.05145 A37 2.17972 -0.00380 0.01195 -0.01439 -0.02894 2.15078 D1 -3.14025 -0.00006 -0.00003 0.00032 0.00029 -3.13996 D2 -1.05002 -0.00010 -0.00132 0.00216 0.00084 -1.04918 D3 1.05243 -0.00016 -0.00211 0.00402 0.00191 1.05434 D4 1.06434 0.00005 0.00106 -0.00404 -0.00297 1.06136 D5 -3.12862 0.00001 -0.00022 -0.00220 -0.00243 -3.13104 D6 -1.02617 -0.00005 -0.00102 -0.00034 -0.00135 -1.02753 D7 -1.06311 0.00002 -0.00011 -0.00099 -0.00110 -1.06420 D8 1.02712 -0.00002 -0.00139 0.00085 -0.00055 1.02657 D9 3.12957 -0.00008 -0.00219 0.00271 0.00052 3.13009 D10 -3.04710 0.00013 0.00103 -0.00279 -0.00176 -3.04886 D11 -0.92464 -0.00020 0.00174 -0.00340 -0.00166 -0.92630 D12 1.11459 -0.00002 0.00110 -0.00270 -0.00160 1.11299 D13 -3.10533 -0.00259 0.03201 -0.18394 -0.15043 3.02742 D14 -0.13364 0.00223 -0.00117 0.13605 0.13338 -0.00026 D15 -0.51764 0.00027 -0.09398 0.20590 0.11203 -0.40562 D16 2.54079 -0.00032 -0.11876 0.25462 0.13601 2.67681 D17 2.79012 -0.00441 -0.06236 -0.10440 -0.16692 2.62320 D18 -0.43463 -0.00500 -0.08714 -0.05569 -0.14294 -0.57756 D19 3.02054 -0.00096 -0.04959 0.10627 0.05649 3.07703 D20 -0.20440 -0.00120 -0.07408 0.16232 0.08782 -0.11658 D21 -0.03603 -0.00045 -0.02501 0.05678 0.03182 -0.00421 D22 3.02222 -0.00069 -0.04950 0.11283 0.06315 3.08537 D23 -3.05374 0.00085 0.03940 -0.07949 -0.04044 -3.09418 D24 0.07904 0.00041 0.02315 -0.04700 -0.02414 0.05490 D25 0.01355 0.00040 0.01650 -0.03582 -0.01929 -0.00573 D26 -3.13685 -0.00004 0.00025 -0.00333 -0.00299 -3.13984 D27 0.02951 0.00014 0.01630 -0.03880 -0.02250 0.00700 D28 -3.13234 0.00002 0.00135 -0.00433 -0.00289 -3.13523 D29 -3.03466 0.00038 0.04010 -0.09073 -0.05105 -3.08571 D30 0.08668 0.00026 0.02515 -0.05626 -0.03144 0.05524 D31 -0.46391 -0.02217 -0.21225 -0.04368 -0.25335 -0.71727 D32 2.35766 0.01987 0.08086 0.19277 0.27117 2.62884 D33 2.59886 -0.02225 -0.23515 0.00866 -0.22403 2.37482 D34 -0.86275 0.01978 0.05796 0.24511 0.30049 -0.56226 D35 0.00046 0.00027 0.00167 -0.00190 -0.00032 0.00014 D36 3.13192 -0.00004 -0.00769 0.01708 0.00936 3.14128 D37 -3.12032 0.00039 0.01715 -0.03747 -0.02048 -3.14080 D38 0.01114 0.00008 0.00779 -0.01849 -0.01079 0.00035 D39 -0.02253 -0.00026 -0.00967 0.02230 0.01264 -0.00989 D40 3.12934 -0.00013 -0.00071 0.00249 0.00177 3.13111 D41 3.12928 0.00005 -0.00019 0.00313 0.00288 3.13215 D42 -0.00204 0.00017 0.00877 -0.01668 -0.00799 -0.01003 D43 0.01534 -0.00007 0.00033 -0.00281 -0.00249 0.01285 D44 -3.11716 0.00039 0.01717 -0.03638 -0.01930 -3.13646 D45 -3.13647 -0.00019 -0.00853 0.01685 0.00832 -3.12816 D46 0.01421 0.00026 0.00831 -0.01671 -0.00849 0.00572 Item Value Threshold Converged? Maximum Force 0.025682 0.000450 NO RMS Force 0.005396 0.000300 NO Maximum Displacement 0.474927 0.001800 NO RMS Displacement 0.118764 0.001200 NO Predicted change in Energy=-8.649747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126450 -0.066090 0.046412 2 6 0 -0.258446 0.329675 1.504359 3 1 0 0.715887 0.248011 1.999298 4 1 0 -0.609424 1.361982 1.601671 5 1 0 -0.966469 -0.327422 2.020589 6 8 0 -1.439812 0.062304 -0.557609 7 6 0 -1.536012 -0.356063 -1.830035 8 6 0 -2.949613 -0.349378 -2.364110 9 6 0 -4.143593 -0.409194 -1.616236 10 6 0 -5.390638 -0.318335 -2.233513 11 6 0 -5.470934 -0.173588 -3.617690 12 6 0 -4.304867 -0.120551 -4.377845 13 6 0 -3.062506 -0.200359 -3.751954 14 1 0 -2.146055 -0.155654 -4.330586 15 1 0 -4.360034 -0.017694 -5.457557 16 1 0 -6.443154 -0.103330 -4.096167 17 1 0 -6.282886 -0.362778 -1.621650 18 7 0 -4.155018 -0.636881 -0.139263 19 8 0 -3.361494 -1.482436 0.333463 20 8 0 -5.098364 -0.143424 0.513813 21 8 0 -0.600452 -0.815755 -2.457826 22 1 0 0.213853 -1.100336 -0.073935 23 1 0 0.567315 0.581109 -0.499993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516464 0.000000 3 H 2.149873 1.095882 0.000000 4 H 2.165984 1.094674 1.776369 0.000000 5 H 2.161319 1.095247 1.778172 1.776811 0.000000 6 O 1.451291 2.391407 3.349522 2.653525 2.650102 7 C 2.364741 3.636014 4.483274 3.948018 3.892621 8 C 3.723053 4.761151 5.729930 4.912500 4.812373 9 C 4.361142 5.037699 6.092499 5.097287 4.829834 10 C 5.742244 6.382085 7.451649 6.355478 6.137649 11 C 6.480795 7.325209 8.366902 7.296162 7.218314 12 C 6.085736 7.153779 8.124762 7.183927 7.219948 13 C 4.802712 5.981014 6.895955 6.092604 6.142619 14 H 4.821300 6.151845 6.958526 6.313171 6.462070 15 H 6.944008 8.087767 9.024425 8.111922 8.217960 16 H 7.554012 8.354879 9.409038 8.285222 8.213343 17 H 6.385308 6.822412 7.903616 6.749278 6.444489 18 N 4.073038 4.338088 5.392791 4.426911 3.863622 19 O 3.543154 3.779372 4.732281 4.156074 3.149062 20 O 4.994434 4.962843 6.013767 4.858010 4.401907 21 O 2.656668 4.138586 4.767631 4.606749 4.519805 22 H 1.095424 2.181516 2.523564 3.090056 2.525388 23 H 1.094867 2.182322 2.525764 2.532088 3.087273 6 7 8 9 10 6 O 0.000000 7 C 1.342890 0.000000 8 C 2.390069 1.511142 0.000000 9 C 2.941672 2.616870 1.410135 0.000000 10 C 4.308430 3.875869 2.444713 1.394420 0.000000 11 C 5.066526 4.325808 2.821244 2.413123 1.394039 12 C 4.778722 3.770061 2.438073 2.781332 2.411676 13 C 3.592489 2.459310 1.400379 2.402843 2.782046 14 H 3.844690 2.581680 2.133134 3.379665 3.866717 15 H 5.704699 4.609611 3.415950 3.867281 3.398086 16 H 6.130438 5.411033 3.907094 3.395820 2.150232 17 H 4.976770 4.751450 3.414986 2.139803 1.082801 18 N 2.834823 3.129978 2.546685 1.494463 2.452368 19 O 2.621658 3.046608 2.954719 2.358994 3.473028 20 O 3.817758 4.269565 3.597498 2.349326 2.768360 21 O 2.255292 1.216845 2.396842 3.664344 4.821165 22 H 2.078528 2.588408 3.976979 4.673725 6.056866 23 H 2.073894 2.659189 4.087729 4.941594 6.269872 11 12 13 14 15 11 C 0.000000 12 C 1.392968 0.000000 13 C 2.412315 1.393401 0.000000 14 H 3.400494 2.159615 1.084757 0.000000 15 H 2.154881 1.086002 2.150819 2.488132 0.000000 16 H 1.085859 2.156829 3.399511 4.303807 2.490001 17 H 2.163154 3.401154 3.864637 4.949203 4.304721 18 N 3.747763 4.272543 3.799430 4.672762 5.358141 19 O 4.666308 4.994107 4.292289 4.999099 6.056274 20 O 4.148377 4.955651 4.727021 5.673137 6.018156 21 O 5.047698 4.229949 2.848718 2.516317 4.875422 22 H 6.762681 6.316838 5.007226 4.957889 7.146743 23 H 6.837401 6.266436 4.935742 4.751699 7.015324 16 17 18 19 20 16 H 0.000000 17 H 2.493238 0.000000 18 N 4.601884 2.607762 0.000000 19 O 5.569577 3.689259 1.252243 0.000000 20 O 4.802290 2.451818 1.248963 2.200499 0.000000 21 O 6.109737 5.761461 4.247667 3.982350 5.432668 22 H 7.841436 6.719154 4.393870 3.618712 5.429620 23 H 7.908705 7.005305 4.890201 4.515352 5.801092 21 22 23 21 O 0.000000 22 H 2.535156 0.000000 23 H 2.673578 1.770231 0.000000 Stoichiometry C9H9NO4 Framework group C1[X(C9H9NO4)] Deg. of freedom 63 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 -3.028564 -0.731497 0.143734 2 6 0 -3.881422 0.448762 0.567156 3 1 0 -4.941968 0.201408 0.444616 4 1 0 -3.705870 0.704620 1.616932 5 1 0 -3.656613 1.327812 -0.046277 6 8 0 -1.640316 -0.350699 0.328141 7 6 0 -0.732721 -1.241244 -0.103780 8 6 0 0.690196 -0.737146 -0.034909 9 6 0 1.118957 0.606183 -0.024317 10 6 0 2.466265 0.935718 0.119118 11 6 0 3.418042 -0.074770 0.247110 12 6 0 3.018695 -1.409169 0.230950 13 6 0 1.669078 -1.729590 0.098911 14 1 0 1.342981 -2.764128 0.089508 15 1 0 3.755708 -2.201768 0.320380 16 1 0 4.466660 0.184275 0.358398 17 1 0 2.752420 1.979985 0.128076 18 7 0 0.179488 1.750228 -0.229210 19 8 0 -0.707234 1.635694 -1.105977 20 8 0 0.462763 2.835563 0.320072 21 8 0 -1.027356 -2.303732 -0.618581 22 1 0 -3.181033 -0.997957 -0.907791 23 1 0 -3.222718 -1.623941 0.747541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0701239 0.5601728 0.3904980 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 888.0943912191 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 228 RedAO= T EigKep= 3.85D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556321/Gau-4069.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999403 0.019128 -0.010124 -0.026942 Ang= 3.96 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 0.002221 -0.001525 -0.002639 Ang= 0.43 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) = -703.929066597 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0094 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 -0.000096850 0.000180998 0.000477175 2 6 -0.000728575 -0.000584594 0.000517402 3 1 -0.000162343 0.000040889 -0.000311603 4 1 0.000077682 0.000033910 0.000019533 5 1 0.000251270 0.000554164 -0.000524895 6 8 0.001710727 0.008082547 -0.008459190 7 6 -0.001343364 -0.020657929 0.013024188 8 6 0.002627200 0.007863561 0.001281341 9 6 0.007070293 0.003602152 0.007128913 10 6 0.000294765 0.001068100 0.002567026 11 6 -0.000169276 -0.000290817 0.000772253 12 6 0.000738515 -0.000373922 -0.000808572 13 6 -0.000163594 -0.001876126 -0.000112005 14 1 0.000171447 0.000031706 0.000259503 15 1 0.000147599 0.000484267 0.000087678 16 1 -0.000132360 -0.000404295 0.000417210 17 1 -0.000090762 -0.000153428 0.000711423 18 7 -0.012579708 -0.030157477 0.017959028 19 8 -0.015682751 0.024067772 -0.014920174 20 8 0.021910892 -0.000537593 -0.015767720 21 8 -0.003274039 0.008276488 -0.004431043 22 1 -0.000906144 0.000979968 -0.000123715 23 1 0.000329378 -0.000230341 0.000236244 ------------------------------------------------------------------- Cartesian Forces: Max 0.030157477 RMS 0.007808359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031821662 RMS 0.004958254 Search for a local minimum. Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 6 4 DE= 2.05D-03 DEPred=-8.65D-03 R=-2.37D-01 Trust test=-2.37D-01 RLast= 6.67D-01 DXMaxT set to 6.31D-02 ITU= -1 -1 -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55821. Iteration 1 RMS(Cart)= 0.15716867 RMS(Int)= 0.00639130 Iteration 2 RMS(Cart)= 0.01267943 RMS(Int)= 0.00070444 Iteration 3 RMS(Cart)= 0.00006455 RMS(Int)= 0.00070350 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86570 -0.00023 -0.00054 0.00000 -0.00054 2.86516 R2 2.74254 -0.00108 -0.00224 0.00000 -0.00224 2.74030 R3 2.07005 -0.00119 -0.00284 0.00000 -0.00284 2.06721 R4 2.06900 -0.00005 0.00011 0.00000 0.00011 2.06911 R5 2.07092 -0.00029 -0.00092 0.00000 -0.00092 2.06999 R6 2.06863 0.00001 -0.00007 0.00000 -0.00007 2.06857 R7 2.06972 -0.00074 -0.00197 0.00000 -0.00197 2.06774 R8 2.53769 -0.00489 -0.01163 0.00000 -0.01163 2.52607 R9 2.85564 -0.00371 -0.00818 0.00000 -0.00818 2.84747 R10 2.29950 -0.00336 -0.00314 0.00000 -0.00314 2.29636 R11 2.66477 -0.00194 -0.00932 0.00000 -0.00933 2.65544 R12 2.64633 -0.00014 0.00138 0.00000 0.00138 2.64771 R13 2.63507 -0.00234 -0.00189 0.00000 -0.00190 2.63317 R14 2.82413 -0.01152 -0.02195 0.00000 -0.02195 2.80218 R15 2.63435 -0.00076 -0.00096 0.00000 -0.00097 2.63339 R16 2.04620 0.00048 0.00126 0.00000 0.00126 2.04746 R17 2.63233 0.00094 0.00360 0.00000 0.00360 2.63593 R18 2.05198 -0.00009 -0.00017 0.00000 -0.00017 2.05181 R19 2.63315 -0.00001 -0.00003 0.00000 -0.00003 2.63312 R20 2.05225 -0.00005 -0.00013 0.00000 -0.00013 2.05212 R21 2.04989 0.00001 -0.00019 0.00000 -0.00019 2.04970 R22 2.36640 -0.03182 -0.04027 0.00000 -0.04027 2.32613 R23 2.36020 -0.02501 -0.02838 0.00000 -0.02838 2.33182 A1 1.87368 -0.00100 -0.00182 0.00000 -0.00182 1.87186 A2 1.95958 0.00052 0.00248 0.00000 0.00248 1.96206 A3 1.96134 0.00004 0.00023 0.00000 0.00024 1.96157 A4 1.89540 -0.00031 -0.00244 0.00000 -0.00244 1.89297 A5 1.88960 0.00088 0.00142 0.00000 0.00142 1.89102 A6 1.88224 -0.00012 -0.00001 0.00000 -0.00000 1.88223 A7 1.91492 -0.00023 -0.00051 0.00000 -0.00051 1.91441 A8 1.93851 0.00006 -0.00165 0.00000 -0.00165 1.93686 A9 1.93140 -0.00013 0.00142 0.00000 0.00142 1.93282 A10 1.89145 0.00004 0.00001 0.00000 0.00001 1.89146 A11 1.89354 0.00027 0.00164 0.00000 0.00164 1.89518 A12 1.89294 0.00000 -0.00087 0.00000 -0.00087 1.89208 A13 2.01709 0.00402 0.01364 0.00000 0.01364 2.03073 A14 1.98287 -0.00059 -0.01579 0.00000 -0.01166 1.97121 A15 2.15491 0.00547 0.01087 0.00000 0.01503 2.16994 A16 2.13951 -0.00346 -0.00385 0.00000 0.00026 2.13977 A17 2.21985 0.00328 -0.00564 0.00000 -0.00553 2.21432 A18 2.01102 -0.00231 0.00542 0.00000 0.00555 2.01658 A19 2.05089 -0.00098 -0.00223 0.00000 -0.00211 2.04879 A20 2.11728 0.00187 0.00586 0.00000 0.00601 2.12329 A21 2.13777 0.00505 -0.00503 0.00000 -0.00489 2.13289 A22 2.02705 -0.00698 -0.00340 0.00000 -0.00325 2.02380 A23 2.09188 -0.00036 -0.00246 0.00000 -0.00240 2.08948 A24 2.07614 -0.00038 -0.00311 0.00000 -0.00305 2.07309 A25 2.11516 0.00074 0.00513 0.00000 0.00520 2.12036 A26 2.09161 -0.00026 -0.00183 0.00000 -0.00180 2.08981 A27 2.08957 -0.00035 -0.00124 0.00000 -0.00122 2.08835 A28 2.10201 0.00061 0.00293 0.00000 0.00295 2.10495 A29 2.09332 -0.00051 0.00031 0.00000 0.00034 2.09366 A30 2.09859 0.00040 0.00180 0.00000 0.00181 2.10041 A31 2.09128 0.00011 -0.00224 0.00000 -0.00223 2.08905 A32 2.12132 0.00022 -0.00088 0.00000 -0.00081 2.12051 A33 2.05434 -0.00043 -0.00211 0.00000 -0.00206 2.05228 A34 2.10750 0.00021 0.00275 0.00000 0.00280 2.11030 A35 2.06135 -0.00154 -0.01045 0.00000 -0.01015 2.05120 A36 2.05145 -0.00362 -0.00783 0.00000 -0.00753 2.04392 A37 2.15078 0.00749 0.02593 0.00000 0.02623 2.17701 D1 -3.13996 -0.00040 -0.00019 0.00000 -0.00019 -3.14015 D2 -1.04918 -0.00046 -0.00155 0.00000 -0.00155 -1.05073 D3 1.05434 -0.00050 -0.00279 0.00000 -0.00279 1.05154 D4 1.06136 0.00032 0.00253 0.00000 0.00253 1.06389 D5 -3.13104 0.00026 0.00117 0.00000 0.00117 -3.12988 D6 -1.02753 0.00022 -0.00008 0.00000 -0.00008 -1.02760 D7 -1.06420 0.00006 0.00052 0.00000 0.00053 -1.06368 D8 1.02657 0.00000 -0.00083 0.00000 -0.00083 1.02574 D9 3.13009 -0.00004 -0.00208 0.00000 -0.00208 3.12801 D10 -3.04886 -0.00009 0.00183 0.00000 0.00183 -3.04703 D11 -0.92630 -0.00022 0.00235 0.00000 0.00235 -0.92395 D12 1.11299 -0.00005 0.00179 0.00000 0.00179 1.11478 D13 3.02742 0.00608 0.11017 0.00000 0.10977 3.13719 D14 -0.00026 -0.00731 -0.07542 0.00000 -0.07502 -0.07528 D15 -0.40562 -0.00929 -0.13943 0.00000 -0.13978 -0.54540 D16 2.67681 -0.00953 -0.17310 0.00000 -0.17342 2.50339 D17 2.62320 0.00462 0.04215 0.00000 0.04247 2.66567 D18 -0.57756 0.00438 0.00848 0.00000 0.00883 -0.56873 D19 3.07703 -0.00209 -0.07211 0.00000 -0.07219 3.00485 D20 -0.11658 -0.00350 -0.10964 0.00000 -0.10969 -0.22627 D21 -0.00421 -0.00181 -0.03823 0.00000 -0.03822 -0.04243 D22 3.08537 -0.00322 -0.07575 0.00000 -0.07573 3.00964 D23 -3.09418 0.00129 0.05481 0.00000 0.05478 -3.03941 D24 0.05490 0.00046 0.03242 0.00000 0.03235 0.08725 D25 -0.00573 0.00123 0.02427 0.00000 0.02432 0.01859 D26 -3.13984 0.00041 0.00187 0.00000 0.00190 -3.13794 D27 0.00700 0.00127 0.02589 0.00000 0.02590 0.03290 D28 -3.13523 0.00020 0.00272 0.00000 0.00266 -3.13257 D29 -3.08571 0.00228 0.06131 0.00000 0.06125 -3.02446 D30 0.05524 0.00120 0.03813 0.00000 0.03802 0.09326 D31 -0.71727 0.00465 -0.03225 0.00000 -0.03220 -0.74946 D32 2.62884 -0.00822 -0.08521 0.00000 -0.08512 2.54372 D33 2.37482 0.00353 -0.06735 0.00000 -0.06744 2.30739 D34 -0.56226 -0.00934 -0.12031 0.00000 -0.12036 -0.68262 D35 0.00014 -0.00010 0.00154 0.00000 0.00149 0.00163 D36 3.14128 -0.00059 -0.01151 0.00000 -0.01155 3.12973 D37 -3.14080 0.00100 0.02546 0.00000 0.02538 -3.11542 D38 0.00035 0.00051 0.01240 0.00000 0.01233 0.01267 D39 -0.00989 -0.00045 -0.01497 0.00000 -0.01500 -0.02489 D40 3.13111 0.00001 -0.00157 0.00000 -0.00159 3.12952 D41 3.13215 0.00004 -0.00176 0.00000 -0.00183 3.13033 D42 -0.01003 0.00051 0.01164 0.00000 0.01159 0.00155 D43 0.01285 -0.00013 0.00166 0.00000 0.00168 0.01452 D44 -3.13646 0.00071 0.02483 0.00000 0.02483 -3.11163 D45 -3.12816 -0.00060 -0.01162 0.00000 -0.01165 -3.13981 D46 0.00572 0.00025 0.01154 0.00000 0.01150 0.01722 Item Value Threshold Converged? Maximum Force 0.031822 0.000450 NO RMS Force 0.004958 0.000300 NO Maximum Displacement 0.729526 0.001800 NO RMS Displacement 0.160785 0.001200 NO Predicted change in Energy=-3.143539D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127019 -0.045915 0.041703 2 6 0 -0.265672 0.492595 1.452227 3 1 0 0.710538 0.481761 1.948998 4 1 0 -0.637095 1.522260 1.443775 5 1 0 -0.960150 -0.120470 2.034576 6 8 0 -1.443472 -0.006247 -0.565073 7 6 0 -1.552426 -0.548185 -1.782160 8 6 0 -2.951408 -0.470679 -2.336537 9 6 0 -4.150951 -0.499603 -1.605206 10 6 0 -5.382692 -0.259822 -2.210951 11 6 0 -5.443327 -0.022236 -3.582736 12 6 0 -4.270932 -0.028327 -4.338466 13 6 0 -3.042835 -0.241893 -3.715814 14 1 0 -2.119146 -0.222364 -4.284054 15 1 0 -4.307976 0.144527 -5.409915 16 1 0 -6.404838 0.153505 -4.055501 17 1 0 -6.277753 -0.285400 -1.600939 18 7 0 -4.196158 -0.893894 -0.176453 19 8 0 -3.526840 -1.868484 0.166164 20 8 0 -5.025149 -0.324029 0.538140 21 8 0 -0.618494 -0.990778 -2.421342 22 1 0 0.231993 -1.079075 0.023007 23 1 0 0.552639 0.556568 -0.569804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516178 0.000000 3 H 2.148888 1.095393 0.000000 4 H 2.164522 1.094639 1.775951 0.000000 5 H 2.161298 1.094202 1.777978 1.775380 0.000000 6 O 1.450103 2.388630 3.346411 2.649914 2.646662 7 C 2.368658 3.633211 4.483675 3.940968 3.886027 8 C 3.716669 4.742974 5.716888 4.859898 4.816054 9 C 4.371519 5.042593 6.101600 5.072613 4.855200 10 C 5.722090 6.337894 7.415024 6.249282 6.132111 11 C 6.434303 7.240443 8.290003 7.123984 7.187678 12 C 6.029777 7.060141 8.037875 7.003099 7.182299 13 C 4.760181 5.912762 6.833856 5.959965 6.117132 14 H 4.765698 6.070540 6.881413 6.168323 6.424853 15 H 6.872904 7.971848 8.913631 7.895985 8.166921 16 H 7.499191 8.254659 9.316133 8.085937 8.173660 17 H 6.370806 6.787652 7.875710 6.659951 6.443685 18 N 4.162278 4.474781 5.521380 4.596724 3.994819 19 O 3.859538 4.226567 5.163092 4.634659 3.624142 20 O 4.931073 4.914779 5.961370 4.846027 4.336470 21 O 2.683451 4.162862 4.799435 4.610297 4.552952 22 H 1.093919 2.181854 2.524809 3.088825 2.527160 23 H 1.094925 2.182278 2.524856 2.530322 3.087023 6 7 8 9 10 6 O 0.000000 7 C 1.336738 0.000000 8 C 2.372267 1.506815 0.000000 9 C 2.942061 2.604996 1.405199 0.000000 10 C 4.276760 3.864965 2.443640 1.393416 0.000000 11 C 5.010527 4.319468 2.822015 2.410132 1.393528 12 C 4.715242 3.767655 2.438142 2.776185 2.411622 13 C 3.541279 2.460518 1.401109 2.397707 2.782062 14 H 3.786035 2.585885 2.132403 3.373621 3.866510 15 H 5.630330 4.607983 3.415319 3.862042 3.398806 16 H 6.068258 5.404289 3.907764 3.392712 2.148950 17 H 4.951891 4.736097 3.411745 2.137566 1.083467 18 N 2.918257 3.112415 2.528730 1.482850 2.439076 19 O 2.888435 3.072046 2.923781 2.324028 3.417990 20 O 3.761181 4.182565 3.547630 2.321418 2.772987 21 O 2.257349 1.215184 2.391691 3.658632 4.824536 22 H 2.074604 2.593188 4.008945 4.711376 6.098068 23 H 2.073943 2.668630 4.056467 4.930650 6.211925 11 12 13 14 15 11 C 0.000000 12 C 1.394874 0.000000 13 C 2.414191 1.393387 0.000000 14 H 3.403245 2.161202 1.084656 0.000000 15 H 2.157640 1.085935 2.149391 2.488604 0.000000 16 H 1.085769 2.160251 3.402174 4.308209 2.496266 17 H 2.166343 3.404037 3.865137 4.949454 4.309658 18 N 3.730681 4.251723 3.779198 4.651593 5.336660 19 O 4.597370 4.922554 4.236722 4.949319 5.979552 20 O 4.153020 4.943437 4.693873 5.631052 6.009429 21 O 5.056275 4.235797 2.848493 2.512391 4.881881 22 H 6.806434 6.356324 5.040253 4.981223 7.185065 23 H 6.735308 6.149126 4.843795 4.641209 6.871829 16 17 18 19 20 16 H 0.000000 17 H 2.496730 0.000000 18 N 4.585011 2.594700 0.000000 19 O 5.494886 3.632676 1.230935 0.000000 20 O 4.820074 2.479147 1.233943 2.183722 0.000000 21 O 6.120591 5.761756 4.224759 3.990493 5.349925 22 H 7.886761 6.756028 4.436507 3.843499 5.336010 23 H 7.792241 6.958909 4.980927 4.802570 5.754539 21 22 23 21 O 0.000000 22 H 2.589588 0.000000 23 H 2.682168 1.769058 0.000000 Stoichiometry C9H9NO4 Framework group C1[X(C9H9NO4)] Deg. of freedom 63 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 -3.049436 -0.685867 0.209259 2 6 0 -3.845382 0.450352 0.821038 3 1 0 -4.915696 0.225002 0.761625 4 1 0 -3.580517 0.591965 1.873667 5 1 0 -3.656090 1.387046 0.288073 6 8 0 -1.646551 -0.335082 0.317259 7 6 0 -0.780181 -1.165982 -0.270853 8 6 0 0.652695 -0.725990 -0.116689 9 6 0 1.123841 0.594608 -0.023807 10 6 0 2.454741 0.876729 0.277390 11 6 0 3.359300 -0.168298 0.455187 12 6 0 2.925572 -1.487938 0.328286 13 6 0 1.586118 -1.756819 0.054252 14 1 0 1.226603 -2.777446 -0.020238 15 1 0 3.624437 -2.309586 0.453732 16 1 0 4.398480 0.052933 0.678918 17 1 0 2.765892 1.912307 0.345685 18 7 0 0.269919 1.762938 -0.347331 19 8 0 -0.438195 1.689314 -1.351500 20 8 0 0.447291 2.789385 0.314153 21 8 0 -1.090059 -2.210124 -0.809755 22 1 0 -3.287469 -0.840469 -0.847196 23 1 0 -3.208562 -1.635018 0.731421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0330308 0.5578787 0.3995442 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 887.8695562298 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 228 RedAO= T EigKep= 3.85D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556321/Gau-4069.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999813 0.011342 -0.005528 -0.014686 Ang= 2.22 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999881 -0.008119 0.004727 0.012240 Ang= -1.77 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) = -703.933848783 A.U. after 12 cycles NFock= 12 Conv=0.90D-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 0.000285560 -0.000322628 0.000055707 2 6 -0.000149565 0.000080720 -0.000119791 3 1 -0.000057159 -0.000066464 0.000019140 4 1 0.000081821 0.000056067 0.000035987 5 1 0.000072079 -0.000099066 0.000024641 6 8 -0.003469771 0.000853335 0.002246136 7 6 0.000329664 -0.004213289 -0.002516729 8 6 0.000212136 0.002767927 0.000158488 9 6 0.004029092 0.000967071 0.002027460 10 6 0.000084538 -0.000562522 0.001881861 11 6 0.000543367 -0.000417657 -0.000147068 12 6 -0.000297441 0.000176554 -0.000073924 13 6 0.000870284 -0.000191629 0.000857848 14 1 -0.000003621 -0.000120506 -0.000171400 15 1 -0.000116343 0.000079959 0.000035393 16 1 0.000001683 -0.000035486 0.000035230 17 1 -0.000208788 0.000144333 0.000025899 18 7 -0.011913003 -0.008758414 -0.000096586 19 8 0.004457955 0.007358575 -0.002088487 20 8 0.007103005 0.001718018 -0.002904851 21 8 -0.001659984 0.000592631 0.000608076 22 1 -0.000114701 0.000075268 0.000104474 23 1 -0.000080808 -0.000082799 0.000002495 ------------------------------------------------------------------- Cartesian Forces: Max 0.011913003 RMS 0.002524700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008191267 RMS 0.002298688 Search for a local minimum. Step number 7 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 6 4 7 ITU= 0 -1 -1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00344 0.00380 0.00544 0.01010 0.01405 Eigenvalues --- 0.01509 0.01897 0.02091 0.02125 0.02163 Eigenvalues --- 0.02211 0.02219 0.02223 0.02532 0.04800 Eigenvalues --- 0.05399 0.05581 0.05675 0.05802 0.09619 Eigenvalues --- 0.11264 0.13564 0.15896 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16010 0.20927 Eigenvalues --- 0.21930 0.22006 0.23313 0.24585 0.24862 Eigenvalues --- 0.24976 0.24987 0.25215 0.25956 0.29108 Eigenvalues --- 0.30312 0.30682 0.34060 0.34074 0.34168 Eigenvalues --- 0.34225 0.34252 0.34305 0.35275 0.35302 Eigenvalues --- 0.35685 0.35896 0.38060 0.40720 0.41973 Eigenvalues --- 0.44291 0.46049 0.46620 0.47348 0.57397 Eigenvalues --- 0.78704 0.87150 0.94227 RFO step: Lambda=-2.38829249D-03 EMin= 3.43847750D-03 Quartic linear search produced a step of -0.00028. Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size scaled by 0.958 Iteration 1 RMS(Cart)= 0.07067249 RMS(Int)= 0.00177075 Iteration 2 RMS(Cart)= 0.00263577 RMS(Int)= 0.00020244 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00020244 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86516 -0.00004 -0.00000 -0.00018 -0.00018 2.86498 R2 2.74030 0.00010 -0.00000 0.00010 0.00010 2.74040 R3 2.06721 -0.00011 -0.00000 0.00032 0.00032 2.06752 R4 2.06911 -0.00010 0.00000 -0.00022 -0.00022 2.06889 R5 2.06999 -0.00004 -0.00000 0.00001 0.00001 2.07001 R6 2.06857 0.00002 -0.00000 0.00017 0.00017 2.06874 R7 2.06774 0.00002 -0.00000 0.00037 0.00037 2.06811 R8 2.52607 0.00208 -0.00000 0.00680 0.00680 2.53287 R9 2.84747 -0.00409 -0.00000 -0.01300 -0.01300 2.83447 R10 2.29636 -0.00181 -0.00000 -0.00232 -0.00232 2.29404 R11 2.65544 -0.00515 -0.00000 -0.00915 -0.00913 2.64631 R12 2.64771 -0.00128 0.00000 -0.00465 -0.00463 2.64308 R13 2.63317 -0.00166 -0.00000 -0.00380 -0.00380 2.62937 R14 2.80218 -0.00498 -0.00000 -0.00864 -0.00865 2.79353 R15 2.63339 0.00063 -0.00000 0.00218 0.00216 2.63555 R16 2.04746 0.00018 0.00000 0.00111 0.00111 2.04857 R17 2.63593 0.00097 0.00000 0.00150 0.00147 2.63740 R18 2.05181 -0.00002 -0.00000 0.00004 0.00004 2.05184 R19 2.63312 0.00078 -0.00000 0.00232 0.00232 2.63544 R20 2.05212 -0.00002 -0.00000 -0.00003 -0.00003 2.05208 R21 2.04970 0.00008 -0.00000 0.00083 0.00083 2.05053 R22 2.32613 -0.00398 -0.00001 0.00398 0.00397 2.33010 R23 2.33182 -0.00566 -0.00001 -0.00086 -0.00087 2.33095 A1 1.87186 -0.00000 -0.00000 0.00014 0.00014 1.87200 A2 1.96206 -0.00010 0.00000 -0.00191 -0.00191 1.96015 A3 1.96157 0.00008 0.00000 0.00101 0.00101 1.96258 A4 1.89297 -0.00002 -0.00000 -0.00056 -0.00056 1.89241 A5 1.89102 -0.00000 0.00000 0.00036 0.00036 1.89137 A6 1.88223 0.00004 -0.00000 0.00096 0.00096 1.88320 A7 1.91441 -0.00001 -0.00000 0.00017 0.00017 1.91458 A8 1.93686 0.00009 -0.00000 0.00070 0.00070 1.93755 A9 1.93282 -0.00006 0.00000 -0.00108 -0.00108 1.93174 A10 1.89146 -0.00003 0.00000 -0.00033 -0.00033 1.89113 A11 1.89518 -0.00005 0.00000 -0.00076 -0.00076 1.89443 A12 1.89208 0.00005 -0.00000 0.00129 0.00129 1.89337 A13 2.03073 -0.00025 0.00000 -0.00210 -0.00210 2.02863 A14 1.97121 -0.00524 -0.00000 -0.01925 -0.01928 1.95194 A15 2.16994 0.00317 0.00000 0.00828 0.00826 2.17820 A16 2.13977 0.00214 -0.00000 0.01031 0.01029 2.15006 A17 2.21432 -0.00819 -0.00000 -0.03039 -0.03058 2.18374 A18 2.01658 0.00640 0.00000 0.02445 0.02433 2.04091 A19 2.04879 0.00185 -0.00000 0.00823 0.00817 2.05696 A20 2.12329 0.00205 0.00000 0.00509 0.00512 2.12841 A21 2.13289 -0.00615 -0.00000 -0.01979 -0.01983 2.11305 A22 2.02380 0.00412 -0.00000 0.01531 0.01530 2.03910 A23 2.08948 -0.00210 -0.00000 -0.00900 -0.00901 2.08047 A24 2.07309 0.00118 -0.00000 0.00650 0.00648 2.07958 A25 2.12036 0.00093 0.00000 0.00270 0.00269 2.12305 A26 2.08981 0.00034 -0.00000 0.00374 0.00372 2.09352 A27 2.08835 -0.00020 -0.00000 -0.00050 -0.00049 2.08786 A28 2.10495 -0.00013 0.00000 -0.00319 -0.00318 2.10177 A29 2.09366 -0.00004 0.00000 0.00210 0.00209 2.09575 A30 2.10041 -0.00011 0.00000 -0.00309 -0.00309 2.09731 A31 2.08905 0.00015 -0.00000 0.00107 0.00106 2.09011 A32 2.12051 -0.00207 -0.00000 -0.00976 -0.00974 2.11077 A33 2.05228 0.00116 -0.00000 0.00608 0.00604 2.05833 A34 2.11030 0.00091 0.00000 0.00382 0.00379 2.11409 A35 2.05120 -0.00258 -0.00000 -0.00091 -0.00197 2.04923 A36 2.04392 0.00102 -0.00000 0.00628 0.00522 2.04914 A37 2.17701 0.00340 0.00001 0.00648 0.00543 2.18244 D1 -3.14015 -0.00009 -0.00000 -0.00476 -0.00476 3.13828 D2 -1.05073 -0.00008 -0.00000 -0.00463 -0.00463 -1.05535 D3 1.05154 0.00001 -0.00000 -0.00325 -0.00325 1.04829 D4 1.06389 -0.00001 0.00000 -0.00305 -0.00305 1.06085 D5 -3.12988 -0.00000 0.00000 -0.00291 -0.00291 -3.13279 D6 -1.02760 0.00009 -0.00000 -0.00154 -0.00154 -1.02914 D7 -1.06368 -0.00005 0.00000 -0.00364 -0.00364 -1.06732 D8 1.02574 -0.00004 -0.00000 -0.00351 -0.00351 1.02223 D9 3.12801 0.00005 -0.00000 -0.00213 -0.00214 3.12587 D10 -3.04703 0.00003 0.00000 -0.00553 -0.00553 -3.05256 D11 -0.92395 -0.00010 0.00000 -0.00806 -0.00805 -0.93201 D12 1.11478 -0.00007 0.00000 -0.00702 -0.00702 1.10776 D13 3.13719 -0.00116 0.00002 -0.01967 -0.01965 3.11755 D14 -0.07528 0.00002 -0.00002 -0.02977 -0.02978 -0.10506 D15 -0.54540 0.00086 -0.00003 -0.08129 -0.08124 -0.62664 D16 2.50339 0.00181 -0.00004 -0.05021 -0.05034 2.45305 D17 2.66567 -0.00035 0.00001 -0.07133 -0.07123 2.59444 D18 -0.56873 0.00060 0.00000 -0.04025 -0.04033 -0.60906 D19 3.00485 0.00171 -0.00002 0.04238 0.04201 3.04686 D20 -0.22627 0.00219 -0.00002 0.05170 0.05131 -0.17496 D21 -0.04243 0.00055 -0.00001 0.01009 0.01012 -0.03231 D22 3.00964 0.00103 -0.00002 0.01941 0.01942 3.02906 D23 -3.03941 -0.00065 0.00001 -0.03030 -0.03081 -3.07022 D24 0.08725 -0.00032 0.00001 -0.01902 -0.01945 0.06779 D25 0.01859 -0.00039 0.00001 -0.00459 -0.00448 0.01411 D26 -3.13794 -0.00006 0.00000 0.00670 0.00688 -3.13107 D27 0.03290 -0.00038 0.00001 -0.00843 -0.00847 0.02443 D28 -3.13257 -0.00014 0.00000 0.00114 0.00118 -3.13138 D29 -3.02446 -0.00034 0.00001 -0.01552 -0.01571 -3.04017 D30 0.09326 -0.00010 0.00001 -0.00595 -0.00606 0.08721 D31 -0.74946 0.00727 -0.00001 0.05803 0.05805 -0.69142 D32 2.54372 -0.00552 -0.00002 -0.02315 -0.02321 2.52050 D33 2.30739 0.00767 -0.00002 0.06649 0.06652 2.37391 D34 -0.68262 -0.00512 -0.00003 -0.01469 -0.01474 -0.69736 D35 0.00163 -0.00008 0.00000 0.00049 0.00052 0.00216 D36 3.12973 0.00012 -0.00000 0.00501 0.00505 3.13478 D37 -3.11542 -0.00032 0.00001 -0.00940 -0.00942 -3.12485 D38 0.01267 -0.00012 0.00000 -0.00487 -0.00490 0.00777 D39 -0.02489 0.00033 -0.00000 0.00512 0.00515 -0.01974 D40 3.12952 0.00012 -0.00000 -0.00233 -0.00238 3.12714 D41 3.13033 0.00013 -0.00000 0.00053 0.00057 3.13090 D42 0.00155 -0.00008 0.00000 -0.00692 -0.00696 -0.00540 D43 0.01452 -0.00007 0.00000 -0.00301 -0.00311 0.01141 D44 -3.11163 -0.00041 0.00001 -0.01468 -0.01485 -3.12648 D45 -3.13981 0.00013 -0.00000 0.00436 0.00435 -3.13546 D46 0.01722 -0.00021 0.00000 -0.00731 -0.00738 0.00984 Item Value Threshold Converged? Maximum Force 0.008191 0.000450 NO RMS Force 0.002299 0.000300 NO Maximum Displacement 0.313279 0.001800 NO RMS Displacement 0.070124 0.001200 NO Predicted change in Energy=-1.234005D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166449 -0.081857 0.058730 2 6 0 -0.317644 0.522769 1.440785 3 1 0 0.639321 0.474468 1.971621 4 1 0 -0.624963 1.571654 1.378924 5 1 0 -1.066168 -0.024350 2.022231 6 8 0 -1.459165 0.005035 -0.592648 7 6 0 -1.556762 -0.577845 -1.795657 8 6 0 -2.939986 -0.457880 -2.363203 9 6 0 -4.124021 -0.508056 -1.617165 10 6 0 -5.368772 -0.279130 -2.195258 11 6 0 -5.446306 -0.019924 -3.563437 12 6 0 -4.283534 0.004709 -4.334932 13 6 0 -3.042237 -0.206175 -3.735220 14 1 0 -2.126306 -0.176928 -4.316290 15 1 0 -4.341101 0.192876 -5.402871 16 1 0 -6.414727 0.153383 -4.022850 17 1 0 -6.255528 -0.319930 -1.573023 18 7 0 -4.112593 -0.907321 -0.193876 19 8 0 -3.361059 -1.829268 0.131066 20 8 0 -4.910037 -0.344323 0.560177 21 8 0 -0.628595 -1.068369 -2.405230 22 1 0 0.132022 -1.133784 0.095999 23 1 0 0.565447 0.454060 -0.554240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516083 0.000000 3 H 2.148934 1.095400 0.000000 4 H 2.165004 1.094729 1.775815 0.000000 5 H 2.160588 1.094398 1.777659 1.776438 0.000000 6 O 1.450158 2.388717 3.346564 2.652787 2.644410 7 C 2.370174 3.636113 4.485814 3.945447 3.888870 8 C 3.701305 4.723206 5.698369 4.845807 4.788651 9 C 4.318870 4.990206 6.044349 5.054220 4.778037 10 C 5.673054 6.275168 7.350372 6.221245 6.030301 11 C 6.403188 7.186093 8.241125 7.085576 7.098262 12 C 6.021806 7.025352 8.014224 6.963375 7.125013 13 C 4.762317 5.894556 6.825333 5.929448 6.089840 14 H 4.794880 6.074928 6.900060 6.143861 6.428376 15 H 6.879846 7.945606 8.903203 7.855154 8.118159 16 H 7.466968 8.195253 9.262633 8.044378 8.073517 17 H 6.308421 6.712052 7.793235 6.632898 6.320022 18 N 4.039462 4.372518 5.401796 4.558791 3.869299 19 O 3.642007 4.063228 4.969697 4.539784 3.478615 20 O 4.777234 4.755775 5.784286 4.764784 4.124963 21 O 2.694046 4.173756 4.810902 4.614060 4.569886 22 H 1.094087 2.180554 2.522258 3.088416 2.525247 23 H 1.094810 2.182818 2.527023 2.530457 3.086947 6 7 8 9 10 6 O 0.000000 7 C 1.340338 0.000000 8 C 2.354142 1.499936 0.000000 9 C 2.900750 2.574402 1.400367 0.000000 10 C 4.234871 3.844519 2.441138 1.391404 0.000000 11 C 4.972273 4.308698 2.813184 2.403058 1.394673 12 C 4.688470 3.771283 2.430396 2.770312 2.415887 13 C 3.525122 2.471169 1.398657 2.397404 2.790980 14 H 3.787307 2.615092 2.134376 3.374283 3.875927 15 H 5.610622 4.621531 3.409719 3.856164 3.401129 16 H 6.028755 5.393970 3.898961 3.387058 2.149694 17 H 4.906305 4.711102 3.411192 2.140248 1.084056 18 N 2.834094 3.034226 2.506588 1.478274 2.445023 19 O 2.739641 2.921268 2.877392 2.320349 3.441746 20 O 3.655075 4.104746 3.527059 2.320657 2.794121 21 O 2.264397 1.213955 2.391023 3.626706 4.810016 22 H 2.074372 2.596040 3.992713 4.630374 6.019886 23 H 2.074163 2.666405 4.048709 4.903732 6.200440 11 12 13 14 15 11 C 0.000000 12 C 1.395654 0.000000 13 C 2.417385 1.394613 0.000000 14 H 3.407909 2.164942 1.085093 0.000000 15 H 2.156451 1.085916 2.151127 2.494540 0.000000 16 H 1.085788 2.159047 3.403778 4.311122 2.491173 17 H 2.169468 3.409148 3.874697 4.959480 4.312277 18 N 3.730979 4.243744 3.765420 4.633909 5.328816 19 O 4.612085 4.915238 4.205264 4.902430 5.972772 20 O 4.170973 4.947365 4.685958 5.617572 6.014168 21 O 5.064683 4.270108 2.887545 2.586494 4.935513 22 H 6.763867 6.358180 5.061089 5.048160 7.211548 23 H 6.739518 6.165076 4.854887 4.668694 6.903018 16 17 18 19 20 16 H 0.000000 17 H 2.500204 0.000000 18 N 4.591945 2.615195 0.000000 19 O 5.523659 3.682386 1.233035 0.000000 20 O 4.849324 2.522198 1.233483 2.188271 0.000000 21 O 6.130962 5.737168 4.129681 3.805013 5.258196 22 H 7.841023 6.651976 4.260524 3.561818 5.124556 23 H 7.800288 6.939934 4.885415 4.593548 5.644490 21 22 23 21 O 0.000000 22 H 2.615142 0.000000 23 H 2.677628 1.769722 0.000000 Stoichiometry C9H9NO4 Framework group C1[X(C9H9NO4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998720 -0.701152 0.205390 2 6 0 -3.792156 0.403361 0.875478 3 1 0 -4.863636 0.192457 0.789740 4 1 0 -3.539656 0.478968 1.938003 5 1 0 -3.588301 1.368219 0.400928 6 8 0 -1.594355 -0.367873 0.345538 7 6 0 -0.728118 -1.177209 -0.279854 8 6 0 0.690093 -0.724153 -0.097573 9 6 0 1.108485 0.611117 -0.042518 10 6 0 2.425920 0.958868 0.239330 11 6 0 3.366730 -0.049837 0.445492 12 6 0 2.981549 -1.388883 0.365230 13 6 0 1.652356 -1.719274 0.102492 14 1 0 1.331464 -2.754514 0.050198 15 1 0 3.713946 -2.177116 0.511850 16 1 0 4.398058 0.213723 0.659583 17 1 0 2.698154 2.007397 0.280002 18 7 0 0.185120 1.714522 -0.381915 19 8 0 -0.578620 1.542894 -1.334606 20 8 0 0.291544 2.761947 0.260780 21 8 0 -1.029191 -2.204451 -0.852405 22 1 0 -3.228479 -0.789520 -0.860644 23 1 0 -3.169253 -1.678427 0.668491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0633508 0.5629072 0.4079592 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 892.9520269700 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 228 RedAO= T EigKep= 3.82D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/556321/Gau-4069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.007120 -0.003126 -0.014634 Ang= 1.90 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) = -703.935020441 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051255 -0.000238388 -0.000109217 2 6 -0.000094489 -0.000004435 0.000057879 3 1 -0.000016860 -0.000024083 0.000013103 4 1 0.000013768 -0.000014254 0.000026837 5 1 0.000080454 0.000019464 -0.000084925 6 8 0.001088942 0.000688168 -0.000161874 7 6 0.002135418 0.000238276 -0.000759980 8 6 0.000380814 0.000444180 -0.000678950 9 6 0.000269319 -0.000847223 0.002946038 10 6 -0.000283881 0.000740573 0.000344274 11 6 0.000038967 -0.000066314 0.000198030 12 6 0.000042868 0.000026727 0.000051168 13 6 -0.000195078 -0.000641071 0.000054053 14 1 -0.000209144 0.000094673 -0.000063093 15 1 -0.000002179 0.000246151 0.000040373 16 1 -0.000026028 -0.000235942 -0.000006780 17 1 0.000120800 -0.000080728 -0.000096902 18 7 -0.002877978 -0.004824915 0.003715964 19 8 -0.003204325 0.005658917 -0.002181448 20 8 0.004063616 -0.001325096 -0.004298536 21 8 -0.001188678 0.000076101 0.000874623 22 1 -0.000143461 0.000104856 0.000039028 23 1 0.000058390 -0.000035637 0.000080334 ------------------------------------------------------------------- Cartesian Forces: Max 0.005658917 RMS 0.001474926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006758806 RMS 0.001110888 Search for a local minimum. Step number 8 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 6 4 7 8 DE= -1.17D-03 DEPred=-1.23D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 1.0607D-01 5.7463D-01 Trust test= 9.49D-01 RLast= 1.92D-01 DXMaxT set to 1.06D-01 ITU= 1 0 -1 -1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.00393 0.00544 0.01011 0.01401 Eigenvalues --- 0.01512 0.02055 0.02123 0.02136 0.02182 Eigenvalues --- 0.02210 0.02223 0.02252 0.02471 0.04676 Eigenvalues --- 0.05391 0.05584 0.05673 0.05804 0.09482 Eigenvalues --- 0.11262 0.13563 0.15906 0.15995 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.21921 Eigenvalues --- 0.22004 0.22187 0.24101 0.24562 0.24848 Eigenvalues --- 0.24984 0.25068 0.25259 0.28737 0.29769 Eigenvalues --- 0.30681 0.32357 0.33468 0.34062 0.34158 Eigenvalues --- 0.34178 0.34228 0.34305 0.35275 0.35302 Eigenvalues --- 0.35683 0.35898 0.38065 0.41530 0.43493 Eigenvalues --- 0.45353 0.46051 0.46653 0.47320 0.56690 Eigenvalues --- 0.78502 0.86272 0.94218 RFO step: Lambda=-6.74726173D-04 EMin= 2.88134197D-03 Quartic linear search produced a step of 0.00166. Iteration 1 RMS(Cart)= 0.09094678 RMS(Int)= 0.00365324 Iteration 2 RMS(Cart)= 0.00432183 RMS(Int)= 0.00014104 Iteration 3 RMS(Cart)= 0.00001219 RMS(Int)= 0.00014095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86498 0.00000 -0.00000 0.00004 0.00004 2.86502 R2 2.74040 -0.00011 0.00000 0.00009 0.00009 2.74049 R3 2.06752 -0.00014 0.00000 -0.00011 -0.00011 2.06741 R4 2.06889 -0.00002 -0.00000 -0.00014 -0.00014 2.06875 R5 2.07001 -0.00001 0.00000 -0.00000 -0.00000 2.07000 R6 2.06874 -0.00002 0.00000 -0.00005 -0.00005 2.06868 R7 2.06811 -0.00011 0.00000 -0.00008 -0.00008 2.06804 R8 2.53287 0.00016 0.00001 0.00266 0.00267 2.53554 R9 2.83447 0.00166 -0.00002 0.00328 0.00326 2.83773 R10 2.29404 -0.00138 -0.00000 -0.00183 -0.00183 2.29221 R11 2.64631 0.00225 -0.00002 0.00348 0.00347 2.64978 R12 2.64308 0.00014 -0.00001 -0.00072 -0.00072 2.64236 R13 2.62937 0.00005 -0.00001 -0.00015 -0.00016 2.62921 R14 2.79353 -0.00254 -0.00001 -0.00625 -0.00626 2.78727 R15 2.63555 -0.00049 0.00000 -0.00042 -0.00042 2.63513 R16 2.04857 -0.00015 0.00000 -0.00036 -0.00035 2.04821 R17 2.63740 -0.00028 0.00000 -0.00076 -0.00076 2.63664 R18 2.05184 -0.00001 0.00000 0.00001 0.00001 2.05185 R19 2.63544 -0.00006 0.00000 0.00043 0.00043 2.63587 R20 2.05208 0.00000 -0.00000 0.00002 0.00002 2.05210 R21 2.05053 -0.00014 0.00000 -0.00028 -0.00027 2.05025 R22 2.33010 -0.00676 0.00001 -0.00496 -0.00495 2.32515 R23 2.33095 -0.00586 -0.00000 -0.00549 -0.00549 2.32545 A1 1.87200 -0.00005 0.00000 0.00002 0.00002 1.87202 A2 1.96015 -0.00005 -0.00000 -0.00154 -0.00155 1.95860 A3 1.96258 -0.00000 0.00000 0.00057 0.00057 1.96315 A4 1.89241 -0.00005 -0.00000 -0.00066 -0.00066 1.89175 A5 1.89137 0.00013 0.00000 0.00120 0.00120 1.89258 A6 1.88320 0.00003 0.00000 0.00045 0.00046 1.88365 A7 1.91458 0.00001 0.00000 0.00010 0.00010 1.91469 A8 1.93755 0.00006 0.00000 0.00062 0.00062 1.93817 A9 1.93174 -0.00008 -0.00000 -0.00061 -0.00061 1.93113 A10 1.89113 -0.00001 -0.00000 0.00009 0.00009 1.89122 A11 1.89443 0.00001 -0.00000 -0.00065 -0.00065 1.89377 A12 1.89337 0.00002 0.00000 0.00044 0.00044 1.89381 A13 2.02863 -0.00000 -0.00000 -0.00200 -0.00200 2.02663 A14 1.95194 0.00131 -0.00003 0.00301 0.00248 1.95441 A15 2.17820 -0.00065 0.00001 -0.00165 -0.00214 2.17606 A16 2.15006 -0.00065 0.00002 0.00287 0.00239 2.15245 A17 2.18374 0.00221 -0.00005 0.00064 0.00052 2.18427 A18 2.04091 -0.00122 0.00004 0.00145 0.00143 2.04233 A19 2.05696 -0.00098 0.00001 -0.00108 -0.00110 2.05585 A20 2.12841 -0.00008 0.00001 0.00043 0.00045 2.12886 A21 2.11305 0.00252 -0.00003 0.00307 0.00303 2.11608 A22 2.03910 -0.00245 0.00003 -0.00324 -0.00322 2.03588 A23 2.08047 0.00031 -0.00001 -0.00056 -0.00058 2.07990 A24 2.07958 -0.00016 0.00001 0.00138 0.00139 2.08097 A25 2.12305 -0.00015 0.00000 -0.00086 -0.00085 2.12219 A26 2.09352 0.00001 0.00001 0.00040 0.00040 2.09392 A27 2.08786 -0.00004 -0.00000 0.00019 0.00020 2.08805 A28 2.10177 0.00003 -0.00001 -0.00061 -0.00061 2.10116 A29 2.09575 0.00019 0.00000 0.00073 0.00073 2.09647 A30 2.09731 -0.00012 -0.00001 -0.00120 -0.00121 2.09611 A31 2.09011 -0.00007 0.00000 0.00048 0.00049 2.09060 A32 2.11077 0.00053 -0.00002 -0.00002 -0.00003 2.11074 A33 2.05833 -0.00008 0.00001 0.00151 0.00151 2.05984 A34 2.11409 -0.00045 0.00001 -0.00150 -0.00150 2.11259 A35 2.04923 0.00001 -0.00000 0.00373 0.00306 2.05229 A36 2.04914 -0.00132 0.00001 0.00205 0.00139 2.05053 A37 2.18244 0.00144 0.00001 -0.00143 -0.00209 2.18035 D1 3.13828 -0.00011 -0.00001 -0.00328 -0.00329 3.13499 D2 -1.05535 -0.00008 -0.00001 -0.00271 -0.00272 -1.05807 D3 1.04829 -0.00008 -0.00001 -0.00215 -0.00216 1.04613 D4 1.06085 0.00002 -0.00001 -0.00159 -0.00159 1.05925 D5 -3.13279 0.00005 -0.00000 -0.00102 -0.00102 -3.13381 D6 -1.02914 0.00005 -0.00000 -0.00046 -0.00046 -1.02961 D7 -1.06732 0.00001 -0.00001 -0.00146 -0.00146 -1.06878 D8 1.02223 0.00004 -0.00001 -0.00089 -0.00089 1.02134 D9 3.12587 0.00005 -0.00000 -0.00033 -0.00033 3.12554 D10 -3.05256 0.00006 -0.00001 0.00002 0.00002 -3.05254 D11 -0.93201 -0.00005 -0.00001 -0.00219 -0.00220 -0.93421 D12 1.10776 0.00002 -0.00001 -0.00135 -0.00136 1.10640 D13 3.11755 -0.00055 -0.00003 -0.05123 -0.05121 3.06633 D14 -0.10506 -0.00039 -0.00005 0.00603 0.00592 -0.09913 D15 -0.62664 -0.00064 -0.00013 -0.13225 -0.13236 -0.75899 D16 2.45305 -0.00051 -0.00008 -0.11261 -0.11265 2.34040 D17 2.59444 -0.00080 -0.00012 -0.18819 -0.18835 2.40609 D18 -0.60906 -0.00067 -0.00007 -0.16855 -0.16864 -0.77769 D19 3.04686 -0.00024 0.00007 0.01266 0.01272 3.05957 D20 -0.17496 -0.00043 0.00009 0.01647 0.01655 -0.15840 D21 -0.03231 -0.00037 0.00002 -0.00723 -0.00721 -0.03952 D22 3.02906 -0.00056 0.00003 -0.00342 -0.00337 3.02568 D23 -3.07022 0.00009 -0.00005 -0.00900 -0.00906 -3.07927 D24 0.06779 -0.00014 -0.00003 -0.01274 -0.01277 0.05502 D25 0.01411 0.00033 -0.00001 0.00922 0.00921 0.02332 D26 -3.13107 0.00010 0.00001 0.00549 0.00549 -3.12558 D27 0.02443 0.00026 -0.00001 0.00345 0.00343 0.02786 D28 -3.13138 0.00004 0.00000 0.00069 0.00068 -3.13070 D29 -3.04017 0.00022 -0.00003 -0.00048 -0.00050 -3.04067 D30 0.08721 0.00001 -0.00001 -0.00324 -0.00325 0.08396 D31 -0.69142 0.00103 0.00010 0.04124 0.04134 -0.65008 D32 2.52050 -0.00095 -0.00004 -0.02292 -0.02296 2.49754 D33 2.37391 0.00094 0.00011 0.04501 0.04512 2.41903 D34 -0.69736 -0.00103 -0.00002 -0.01915 -0.01918 -0.71654 D35 0.00216 -0.00007 0.00000 -0.00149 -0.00149 0.00067 D36 3.13478 -0.00017 0.00001 -0.00309 -0.00308 3.13170 D37 -3.12485 0.00015 -0.00002 0.00132 0.00131 -3.12354 D38 0.00777 0.00005 -0.00001 -0.00027 -0.00028 0.00749 D39 -0.01974 0.00003 0.00001 0.00354 0.00354 -0.01620 D40 3.12714 0.00007 -0.00000 0.00148 0.00147 3.12861 D41 3.13090 0.00012 0.00000 0.00514 0.00514 3.13604 D42 -0.00540 0.00017 -0.00001 0.00308 0.00307 -0.00233 D43 0.01141 -0.00017 -0.00001 -0.00757 -0.00758 0.00383 D44 -3.12648 0.00006 -0.00002 -0.00373 -0.00376 -3.13024 D45 -3.13546 -0.00021 0.00001 -0.00553 -0.00552 -3.14098 D46 0.00984 0.00002 -0.00001 -0.00168 -0.00170 0.00814 Item Value Threshold Converged? Maximum Force 0.006759 0.000450 NO RMS Force 0.001111 0.000300 NO Maximum Displacement 0.372085 0.001800 NO RMS Displacement 0.091861 0.001200 NO Predicted change in Energy=-3.717448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168539 -0.102689 0.071278 2 6 0 -0.285349 0.607187 1.405818 3 1 0 0.653476 0.506481 1.961122 4 1 0 -0.491360 1.673371 1.267327 5 1 0 -1.091530 0.172549 2.004800 6 8 0 -1.437434 0.055607 -0.612784 7 6 0 -1.566791 -0.599456 -1.776596 8 6 0 -2.946370 -0.455878 -2.352042 9 6 0 -4.139713 -0.555243 -1.622499 10 6 0 -5.380849 -0.316126 -2.204028 11 6 0 -5.446200 0.000152 -3.560563 12 6 0 -4.275776 0.072590 -4.316599 13 6 0 -3.038107 -0.151822 -3.713771 14 1 0 -2.117917 -0.088998 -4.285099 15 1 0 -4.325286 0.306859 -5.375796 16 1 0 -6.411551 0.179128 -4.024258 17 1 0 -6.274466 -0.395681 -1.595842 18 7 0 -4.143292 -1.012827 -0.220317 19 8 0 -3.354450 -1.904634 0.090049 20 8 0 -4.940245 -0.477788 0.549693 21 8 0 -0.677247 -1.216212 -2.324008 22 1 0 0.029782 -1.172287 0.187580 23 1 0 0.620051 0.319534 -0.559830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516102 0.000000 3 H 2.149024 1.095398 0.000000 4 H 2.165442 1.094700 1.775847 0.000000 5 H 2.160133 1.094357 1.777207 1.776665 0.000000 6 O 1.450205 2.388785 3.346668 2.654626 2.642928 7 C 2.369921 3.636735 4.485891 3.948134 3.888550 8 C 3.703184 4.725744 5.699860 4.864218 4.776759 9 C 4.340957 5.037665 6.078179 5.160261 4.793578 10 C 5.691288 6.312497 7.378227 6.317873 6.029203 11 C 6.407383 7.188033 8.243265 7.117488 7.068673 12 C 6.012785 6.996811 7.993470 6.932859 7.078806 13 C 4.750098 5.862078 6.801879 5.884606 6.049498 14 H 4.772660 6.019096 6.859336 6.048229 6.378456 15 H 6.864175 7.899467 8.868951 7.790856 8.059058 16 H 7.471817 8.197519 9.265341 8.079747 8.040660 17 H 6.336204 6.773864 7.839788 6.776654 6.336429 18 N 4.088037 4.489153 5.484156 4.771306 3.958474 19 O 3.660244 4.178501 5.037644 4.731320 3.619636 20 O 4.810277 4.855738 5.852405 4.993503 4.165679 21 O 2.690002 4.170128 4.806333 4.613234 4.564960 22 H 1.094028 2.179436 2.520458 3.087915 2.523532 23 H 1.094734 2.183177 2.528095 2.531129 3.086817 6 7 8 9 10 6 O 0.000000 7 C 1.341752 0.000000 8 C 2.358712 1.501662 0.000000 9 C 2.948724 2.577911 1.402204 0.000000 10 C 4.268579 3.848377 2.442975 1.391320 0.000000 11 C 4.976211 4.311830 2.813830 2.402387 1.394449 12 C 4.666339 3.773838 2.430243 2.769632 2.415624 13 C 3.495898 2.473417 1.398274 2.397854 2.791909 14 H 3.737628 2.618567 2.134864 3.375571 3.876747 15 H 5.575760 4.624385 3.409731 3.855502 3.400358 16 H 6.032848 5.397210 3.899618 3.386591 2.149619 17 H 4.956505 4.715548 3.413457 2.140874 1.083868 18 N 2.935515 3.038295 2.507402 1.474960 2.439682 19 O 2.830454 2.895441 2.868664 2.317394 3.448542 20 O 3.729015 4.099587 3.520808 2.316305 2.793429 21 O 2.263558 1.212987 2.393284 3.594115 4.790450 22 H 2.073893 2.595221 3.977487 4.587136 5.977268 23 H 2.075020 2.665960 4.066035 4.954781 6.254458 11 12 13 14 15 11 C 0.000000 12 C 1.395252 0.000000 13 C 2.417742 1.394843 0.000000 14 H 3.407398 2.164130 1.084948 0.000000 15 H 2.155362 1.085924 2.151638 2.493752 0.000000 16 H 1.085794 2.158321 3.403829 4.309898 2.489070 17 H 2.168602 3.408307 3.875449 4.960146 4.310558 18 N 3.725713 4.239717 3.763905 4.634442 5.324815 19 O 4.618506 4.916991 4.200175 4.895658 5.975675 20 O 4.168767 4.942189 4.679904 5.611765 6.008766 21 O 5.074595 4.310549 2.939052 2.681794 4.994130 22 H 6.738662 6.354147 5.066935 5.078483 7.218424 23 H 6.775382 6.176036 4.853003 4.641228 6.902901 16 17 18 19 20 16 H 0.000000 17 H 2.499280 0.000000 18 N 4.586472 2.610525 0.000000 19 O 5.533124 3.694004 1.230414 0.000000 20 O 4.849465 2.527886 1.230576 2.182180 0.000000 21 O 6.141666 5.703714 4.059599 3.670015 5.193898 22 H 7.813877 6.597519 4.195993 3.463938 5.031365 23 H 7.839987 7.008511 4.957812 4.600643 5.725702 21 22 23 21 O 0.000000 22 H 2.609577 0.000000 23 H 2.674663 1.769906 0.000000 Stoichiometry C9H9NO4 Framework group C1[X(C9H9NO4)] Deg. of freedom 63 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 -3.019306 -0.654286 0.183920 2 6 0 -3.794756 0.371208 0.987415 3 1 0 -4.869714 0.215394 0.845699 4 1 0 -3.571629 0.284267 2.055603 5 1 0 -3.544934 1.385694 0.661801 6 8 0 -1.609232 -0.394918 0.401897 7 6 0 -0.753944 -1.139451 -0.315355 8 6 0 0.672629 -0.725197 -0.095646 9 6 0 1.130273 0.599331 -0.047050 10 6 0 2.451865 0.911561 0.255733 11 6 0 3.358787 -0.122274 0.486310 12 6 0 2.936279 -1.449888 0.411103 13 6 0 1.603471 -1.745090 0.124633 14 1 0 1.256476 -2.771748 0.072864 15 1 0 3.643528 -2.256760 0.578401 16 1 0 4.394121 0.112558 0.714096 17 1 0 2.755286 1.951493 0.291081 18 7 0 0.250585 1.726437 -0.409390 19 8 0 -0.535134 1.559246 -1.341384 20 8 0 0.362726 2.765877 0.239692 21 8 0 -1.077345 -2.057856 -1.038737 22 1 0 -3.222303 -0.579183 -0.888483 23 1 0 -3.234838 -1.681058 0.496538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0564460 0.5553750 0.4103536 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 891.7494797656 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 228 RedAO= T EigKep= 3.84D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/556321/Gau-4069.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999906 -0.010642 0.000813 0.008557 Ang= -1.57 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) = -703.934885568 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162215 -0.000169680 -0.000081359 2 6 -0.000062517 0.000097527 -0.000070109 3 1 -0.000013491 -0.000025356 -0.000003301 4 1 -0.000017486 0.000010366 0.000036211 5 1 0.000087022 0.000022347 0.000020754 6 8 -0.001397222 0.000955481 -0.000930361 7 6 0.000658125 -0.006774701 0.004124078 8 6 0.000308382 0.001393138 -0.000714746 9 6 -0.000621921 -0.001529753 0.001025212 10 6 -0.000019882 0.000517489 -0.000857771 11 6 -0.000423544 0.000179035 0.000254770 12 6 0.000163746 -0.000179476 -0.000280808 13 6 -0.000435801 -0.000041460 0.000381544 14 1 -0.000139622 0.000155448 -0.000389609 15 1 0.000091133 0.000107071 0.000005777 16 1 0.000001418 -0.000096804 0.000006424 17 1 0.000103933 -0.000167774 0.000096352 18 7 0.004860576 0.003200040 0.004209125 19 8 -0.001112308 0.000932550 -0.002321375 20 8 -0.001459764 -0.001515608 -0.002847524 21 8 -0.000596349 0.002874629 -0.001694226 22 1 -0.000190940 0.000041340 -0.000116199 23 1 0.000054296 0.000014151 0.000147141 ------------------------------------------------------------------- Cartesian Forces: Max 0.006774701 RMS 0.001516541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002960425 RMS 0.000903008 Search for a local minimum. Step number 9 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 6 4 7 9 8 DE= 1.35D-04 DEPred=-3.72D-04 R=-3.63D-01 Trust test=-3.63D-01 RLast= 3.20D-01 DXMaxT set to 5.30D-02 ITU= -1 1 0 -1 -1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00544 0.00778 0.01012 0.01392 Eigenvalues --- 0.01525 0.02085 0.02121 0.02159 0.02201 Eigenvalues --- 0.02215 0.02223 0.02430 0.02829 0.05338 Eigenvalues --- 0.05585 0.05671 0.05804 0.05885 0.10523 Eigenvalues --- 0.11259 0.13574 0.15912 0.15993 0.15998 Eigenvalues --- 0.16000 0.16001 0.16007 0.16014 0.21925 Eigenvalues --- 0.22009 0.22166 0.24144 0.24496 0.24903 Eigenvalues --- 0.24993 0.25047 0.25311 0.27857 0.29420 Eigenvalues --- 0.30680 0.32216 0.33185 0.34062 0.34160 Eigenvalues --- 0.34175 0.34228 0.34305 0.35275 0.35302 Eigenvalues --- 0.35682 0.35897 0.38065 0.41480 0.43482 Eigenvalues --- 0.46042 0.46628 0.46677 0.47473 0.57146 Eigenvalues --- 0.78634 0.82193 0.93360 RFO step: Lambda=-4.39443836D-04 EMin= 2.46174966D-03 Quartic linear search produced a step of -0.58794. Iteration 1 RMS(Cart)= 0.03849291 RMS(Int)= 0.00186931 Iteration 2 RMS(Cart)= 0.00202518 RMS(Int)= 0.00006956 Iteration 3 RMS(Cart)= 0.00000421 RMS(Int)= 0.00006949 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86502 0.00003 -0.00002 0.00007 0.00005 2.86506 R2 2.74049 -0.00001 -0.00005 -0.00031 -0.00036 2.74013 R3 2.06741 -0.00009 0.00006 -0.00036 -0.00030 2.06712 R4 2.06875 -0.00004 0.00008 -0.00010 -0.00001 2.06873 R5 2.07000 -0.00001 0.00000 0.00003 0.00003 2.07003 R6 2.06868 0.00001 0.00003 -0.00003 0.00000 2.06869 R7 2.06804 -0.00006 0.00004 -0.00031 -0.00027 2.06777 R8 2.53554 -0.00054 -0.00157 0.00031 -0.00127 2.53428 R9 2.83773 -0.00038 -0.00192 0.00610 0.00418 2.84191 R10 2.29221 -0.00113 0.00108 -0.00197 -0.00089 2.29132 R11 2.64978 -0.00176 -0.00204 0.00477 0.00273 2.65251 R12 2.64236 0.00027 0.00043 0.00058 0.00100 2.64336 R13 2.62921 0.00034 0.00009 0.00053 0.00062 2.62983 R14 2.78727 -0.00173 0.00368 -0.00958 -0.00590 2.78137 R15 2.63513 -0.00017 0.00025 -0.00126 -0.00101 2.63411 R16 2.04821 -0.00002 0.00021 -0.00048 -0.00027 2.04795 R17 2.63664 0.00029 0.00045 -0.00054 -0.00009 2.63655 R18 2.05185 -0.00002 -0.00001 -0.00005 -0.00006 2.05179 R19 2.63587 0.00012 -0.00026 -0.00013 -0.00038 2.63549 R20 2.05210 0.00001 -0.00001 0.00003 0.00002 2.05212 R21 2.05025 0.00010 0.00016 -0.00025 -0.00009 2.05017 R22 2.32515 -0.00197 0.00291 -0.00818 -0.00527 2.31988 R23 2.32545 -0.00150 0.00323 -0.00729 -0.00406 2.32139 A1 1.87202 0.00005 -0.00001 -0.00008 -0.00009 1.87193 A2 1.95860 0.00014 0.00091 -0.00079 0.00012 1.95873 A3 1.96315 -0.00017 -0.00034 0.00008 -0.00025 1.96290 A4 1.89175 -0.00019 0.00039 -0.00201 -0.00162 1.89013 A5 1.89258 0.00013 -0.00071 0.00221 0.00151 1.89408 A6 1.88365 0.00003 -0.00027 0.00059 0.00033 1.88398 A7 1.91469 -0.00004 -0.00006 -0.00002 -0.00008 1.91461 A8 1.93817 0.00006 -0.00036 0.00078 0.00041 1.93858 A9 1.93113 0.00006 0.00036 -0.00065 -0.00029 1.93084 A10 1.89122 -0.00000 -0.00005 0.00012 0.00007 1.89129 A11 1.89377 -0.00004 0.00038 -0.00049 -0.00011 1.89367 A12 1.89381 -0.00004 -0.00026 0.00025 -0.00001 1.89381 A13 2.02663 -0.00029 0.00118 -0.00107 0.00011 2.02674 A14 1.95441 -0.00185 -0.00146 0.00269 0.00091 1.95532 A15 2.17606 0.00204 0.00126 -0.00026 0.00067 2.17673 A16 2.15245 -0.00024 -0.00141 -0.00309 -0.00482 2.14763 A17 2.18427 -0.00241 -0.00031 0.00567 0.00538 2.18965 A18 2.04233 0.00233 -0.00084 -0.00141 -0.00222 2.04011 A19 2.05585 0.00009 0.00065 -0.00354 -0.00288 2.05298 A20 2.12886 0.00029 -0.00026 0.00007 -0.00019 2.12866 A21 2.11608 -0.00200 -0.00178 0.00791 0.00613 2.12221 A22 2.03588 0.00173 0.00189 -0.00756 -0.00567 2.03022 A23 2.07990 0.00007 0.00034 0.00144 0.00177 2.08167 A24 2.08097 -0.00022 -0.00082 -0.00123 -0.00205 2.07891 A25 2.12219 0.00015 0.00050 -0.00030 0.00020 2.12240 A26 2.09392 -0.00031 -0.00023 -0.00090 -0.00113 2.09279 A27 2.08805 0.00013 -0.00012 0.00031 0.00020 2.08825 A28 2.10116 0.00018 0.00036 0.00056 0.00091 2.10207 A29 2.09647 -0.00007 -0.00043 0.00046 0.00003 2.09650 A30 2.09611 0.00012 0.00071 -0.00027 0.00044 2.09655 A31 2.09060 -0.00005 -0.00029 -0.00019 -0.00047 2.09013 A32 2.11074 -0.00004 0.00002 0.00224 0.00226 2.11300 A33 2.05984 0.00046 -0.00089 0.00137 0.00048 2.06031 A34 2.11259 -0.00042 0.00088 -0.00365 -0.00277 2.10982 A35 2.05229 -0.00142 -0.00180 -0.00289 -0.00445 2.04784 A36 2.05053 -0.00132 -0.00082 -0.00926 -0.00984 2.04069 A37 2.18035 0.00272 0.00123 0.01220 0.01367 2.19402 D1 3.13499 -0.00008 0.00193 -0.00255 -0.00061 3.13438 D2 -1.05807 -0.00007 0.00160 -0.00192 -0.00032 -1.05839 D3 1.04613 -0.00004 0.00127 -0.00152 -0.00025 1.04588 D4 1.05925 0.00004 0.00094 0.00043 0.00136 1.06062 D5 -3.13381 0.00005 0.00060 0.00106 0.00166 -3.13215 D6 -1.02961 0.00008 0.00027 0.00146 0.00173 -1.02788 D7 -1.06878 0.00002 0.00086 0.00017 0.00103 -1.06775 D8 1.02134 0.00002 0.00052 0.00080 0.00133 1.02267 D9 3.12554 0.00005 0.00020 0.00120 0.00140 3.12694 D10 -3.05254 -0.00008 -0.00001 0.00088 0.00087 -3.05167 D11 -0.93421 0.00001 0.00129 -0.00125 0.00004 -0.93417 D12 1.10640 0.00002 0.00080 -0.00044 0.00036 1.10676 D13 3.06633 0.00113 0.03011 -0.00832 0.02183 3.08816 D14 -0.09913 -0.00145 -0.00348 -0.03862 -0.04214 -0.14127 D15 -0.75899 -0.00043 0.07782 -0.08482 -0.00697 -0.76596 D16 2.34040 -0.00019 0.06623 -0.06407 0.00220 2.34260 D17 2.40609 0.00207 0.11074 -0.05504 0.05567 2.46176 D18 -0.77769 0.00231 0.09915 -0.03429 0.06483 -0.71286 D19 3.05957 0.00078 -0.00748 0.01139 0.00393 3.06351 D20 -0.15840 0.00120 -0.00973 0.01790 0.00819 -0.15021 D21 -0.03952 0.00050 0.00424 -0.00955 -0.00531 -0.04483 D22 3.02568 0.00091 0.00198 -0.00305 -0.00105 3.02463 D23 -3.07927 -0.00049 0.00532 -0.00873 -0.00337 -3.08264 D24 0.05502 -0.00029 0.00751 -0.01526 -0.00773 0.04729 D25 0.02332 -0.00034 -0.00541 0.01068 0.00526 0.02858 D26 -3.12558 -0.00014 -0.00323 0.00415 0.00091 -3.12467 D27 0.02786 -0.00033 -0.00202 0.00591 0.00390 0.03176 D28 -3.13070 -0.00015 -0.00040 -0.00025 -0.00065 -3.13135 D29 -3.04067 -0.00057 0.00029 -0.00094 -0.00062 -3.04129 D30 0.08396 -0.00039 0.00191 -0.00710 -0.00517 0.07879 D31 -0.65008 -0.00085 -0.02430 0.12198 0.09767 -0.55241 D32 2.49754 0.00262 0.01350 0.11414 0.12764 2.62518 D33 2.41903 -0.00051 -0.02653 0.12843 0.10189 2.52092 D34 -0.71654 0.00296 0.01128 0.12059 0.13186 -0.58467 D35 0.00067 -0.00001 0.00087 -0.00306 -0.00218 -0.00151 D36 3.13170 0.00007 0.00181 -0.00613 -0.00433 3.12737 D37 -3.12354 -0.00019 -0.00077 0.00326 0.00250 -3.12103 D38 0.00749 -0.00011 0.00017 0.00018 0.00036 0.00784 D39 -0.01620 0.00017 -0.00208 0.00425 0.00216 -0.01404 D40 3.12861 0.00011 -0.00086 0.00448 0.00362 3.13223 D41 3.13604 0.00009 -0.00302 0.00736 0.00433 3.14037 D42 -0.00233 0.00004 -0.00181 0.00759 0.00579 0.00345 D43 0.00383 0.00002 0.00446 -0.00827 -0.00381 0.00001 D44 -3.13024 -0.00019 0.00221 -0.00157 0.00065 -3.12959 D45 -3.14098 0.00008 0.00325 -0.00850 -0.00526 3.13695 D46 0.00814 -0.00013 0.00100 -0.00180 -0.00080 0.00735 Item Value Threshold Converged? Maximum Force 0.002960 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.241745 0.001800 NO RMS Displacement 0.038156 0.001200 NO Predicted change in Energy=-3.739777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156056 -0.103668 0.067688 2 6 0 -0.265025 0.604103 1.404035 3 1 0 0.680899 0.512213 1.948753 4 1 0 -0.483338 1.668303 1.269153 5 1 0 -1.059905 0.160737 2.011405 6 8 0 -1.434110 0.041932 -0.601575 7 6 0 -1.570454 -0.614101 -1.763269 8 6 0 -2.950919 -0.459846 -2.339601 9 6 0 -4.150336 -0.553843 -1.616560 10 6 0 -5.386940 -0.308331 -2.205812 11 6 0 -5.445164 0.004318 -3.562962 12 6 0 -4.270419 0.069583 -4.312833 13 6 0 -3.037359 -0.160880 -3.703348 14 1 0 -2.115405 -0.102401 -4.272201 15 1 0 -4.312460 0.304293 -5.372266 16 1 0 -6.407810 0.183944 -4.031924 17 1 0 -6.283391 -0.384892 -1.601679 18 7 0 -4.172921 -1.005027 -0.215765 19 8 0 -3.322278 -1.820934 0.127410 20 8 0 -5.068172 -0.559509 0.497729 21 8 0 -0.672315 -1.186976 -2.342365 22 1 0 0.052674 -1.171466 0.180801 23 1 0 0.622042 0.326263 -0.571178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516126 0.000000 3 H 2.149001 1.095415 0.000000 4 H 2.165759 1.094703 1.775907 0.000000 5 H 2.159835 1.094215 1.777037 1.776548 0.000000 6 O 1.450012 2.388570 3.346431 2.654934 2.642311 7 C 2.369276 3.635929 4.485118 3.948008 3.887055 8 C 3.705829 4.728723 5.703068 4.862209 4.784591 9 C 4.358168 5.055737 6.098259 5.168380 4.819078 10 C 5.707262 6.332262 7.399485 6.326751 6.060377 11 C 6.416225 7.201710 8.256246 7.123054 7.094259 12 C 6.012235 7.000820 7.994932 6.932277 7.093074 13 C 4.746146 5.861433 6.798878 5.881726 6.055754 14 H 4.761690 6.011881 6.848163 6.041990 6.377070 15 H 6.858224 7.898726 8.864208 7.786601 8.069592 16 H 7.481576 8.213403 9.280413 8.087281 8.069848 17 H 6.356895 6.799497 7.868399 6.789543 6.374707 18 N 4.126500 4.526003 5.526909 4.792149 4.001269 19 O 3.602435 4.105773 4.978583 4.640898 3.548913 20 O 4.951930 5.024500 6.025435 5.155476 4.344671 21 O 2.692292 4.172453 4.809586 4.607753 4.574042 22 H 1.093871 2.179422 2.520931 3.088058 2.522639 23 H 1.094727 2.183014 2.527469 2.531750 3.086435 6 7 8 9 10 6 O 0.000000 7 C 1.341082 0.000000 8 C 2.360768 1.503874 0.000000 9 C 2.960241 2.584752 1.403647 0.000000 10 C 4.280319 3.854206 2.444393 1.391648 0.000000 11 C 4.985958 4.316794 2.816615 2.403456 1.393914 12 C 4.671065 3.775912 2.432082 2.770012 2.414327 13 C 3.497504 2.474091 1.398806 2.397461 2.790141 14 H 3.736107 2.617929 2.135601 3.375970 3.874960 15 H 5.577923 4.624598 3.410977 3.855906 3.399449 16 H 6.043605 5.402193 3.902374 3.387404 2.149232 17 H 4.969700 4.721273 3.414018 2.139787 1.083726 18 N 2.957373 3.052937 2.510218 1.471837 2.433005 19 O 2.750794 2.846050 2.841939 2.309250 3.463340 20 O 3.844035 4.165227 3.541629 2.304924 2.733832 21 O 2.262940 1.212515 2.391811 3.608917 4.797745 22 H 2.072431 2.593185 3.985021 4.612728 6.002526 23 H 2.075940 2.666909 4.063414 4.964172 6.259601 11 12 13 14 15 11 C 0.000000 12 C 1.395203 0.000000 13 C 2.417544 1.394641 0.000000 14 H 3.406127 2.162248 1.084902 0.000000 15 H 2.155594 1.085935 2.151176 2.490500 0.000000 16 H 1.085762 2.158803 3.403940 4.308650 2.490280 17 H 2.168119 3.407193 3.873489 4.958185 4.310090 18 N 3.720364 4.236775 3.763684 4.637109 5.321964 19 O 4.632174 4.918210 4.184694 4.875088 5.978586 20 O 4.116944 4.916673 4.683177 5.628500 5.981145 21 O 5.068444 4.290460 2.915233 2.642553 4.965365 22 H 6.754587 6.357836 5.065195 5.066823 7.215872 23 H 6.772400 6.164580 4.841385 4.623304 6.884783 16 17 18 19 20 16 H 0.000000 17 H 2.499029 0.000000 18 N 4.579460 2.599886 0.000000 19 O 5.553387 3.717547 1.227627 0.000000 20 O 4.781748 2.432028 1.228427 2.185515 0.000000 21 O 6.134325 5.716304 4.099973 3.677499 5.270997 22 H 7.830839 6.628850 4.247425 3.437290 5.167010 23 H 7.836826 7.018025 4.989020 4.544903 5.857105 21 22 23 21 O 0.000000 22 H 2.625302 0.000000 23 H 2.665024 1.769984 0.000000 Stoichiometry C9H9NO4 Framework group C1[X(C9H9NO4)] Deg. of freedom 63 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 -3.041297 -0.624685 0.179377 2 6 0 -3.808241 0.406512 0.983783 3 1 0 -4.884588 0.253708 0.849386 4 1 0 -3.578725 0.323462 2.050928 5 1 0 -3.557197 1.418626 0.652259 6 8 0 -1.629231 -0.368638 0.386853 7 6 0 -0.781268 -1.117528 -0.333302 8 6 0 0.652414 -0.726682 -0.102149 9 6 0 1.138550 0.588812 -0.044081 10 6 0 2.465905 0.870738 0.264671 11 6 0 3.352211 -0.181813 0.487369 12 6 0 2.902775 -1.499818 0.400999 13 6 0 1.565183 -1.765418 0.108894 14 1 0 1.200003 -2.785296 0.049672 15 1 0 3.592213 -2.322588 0.565256 16 1 0 4.392185 0.030907 0.715591 17 1 0 2.789562 1.904172 0.306170 18 7 0 0.291285 1.740145 -0.394625 19 8 0 -0.567655 1.566852 -1.254427 20 8 0 0.533325 2.802216 0.173226 21 8 0 -1.106558 -2.063306 -1.018782 22 1 0 -3.249645 -0.552240 -0.892022 23 1 0 -3.259243 -1.649458 0.496813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0553747 0.5551912 0.4067155 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 891.7774867566 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 228 RedAO= T EigKep= 3.83D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556321/Gau-4069.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999793 -0.010880 -0.000169 0.017216 Ang= -2.33 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999962 -0.000336 -0.000950 0.008672 Ang= -1.00 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -703.935241020 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096752 -0.000013641 -0.000274709 2 6 0.000034416 -0.000044123 -0.000013621 3 1 -0.000009380 0.000025245 0.000004979 4 1 0.000008452 0.000015198 -0.000022327 5 1 -0.000000236 -0.000014206 0.000044213 6 8 -0.001018689 -0.000030472 -0.000119009 7 6 0.000911521 0.001245684 0.000051192 8 6 -0.001004565 -0.001146450 0.000468514 9 6 0.000316066 0.000654510 -0.000993456 10 6 -0.000379865 0.000074358 -0.001726267 11 6 -0.000283817 0.000207499 0.000131586 12 6 -0.000051836 -0.000036373 -0.000110594 13 6 0.000402743 0.000464172 0.000592995 14 1 -0.000007334 -0.000045652 -0.000168763 15 1 0.000104688 -0.000079167 -0.000048328 16 1 0.000011142 0.000066365 -0.000018161 17 1 0.000326150 -0.000129465 -0.000084018 18 7 0.001883729 0.001842758 -0.003396295 19 8 -0.000055757 -0.001536060 0.002321727 20 8 -0.000663032 -0.000801988 0.003375193 21 8 -0.000489631 -0.000707145 -0.000125874 22 1 0.000050290 -0.000034991 0.000050861 23 1 0.000011696 0.000023942 0.000060163 ------------------------------------------------------------------- Cartesian Forces: Max 0.003396295 RMS 0.000861940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003854591 RMS 0.000715773 Search for a local minimum. Step number 10 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -3.55D-04 DEPred=-3.74D-04 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 8.9191D-02 7.6012D-01 Trust test= 9.50D-01 RLast= 2.53D-01 DXMaxT set to 8.92D-02 ITU= 1 -1 1 0 -1 -1 -1 0 1 0 Eigenvalues --- 0.00239 0.00544 0.00839 0.01012 0.01454 Eigenvalues --- 0.01560 0.02093 0.02118 0.02157 0.02212 Eigenvalues --- 0.02215 0.02223 0.02415 0.03075 0.05341 Eigenvalues --- 0.05584 0.05669 0.05804 0.05908 0.10453 Eigenvalues --- 0.11261 0.13574 0.15909 0.15985 0.15997 Eigenvalues --- 0.16000 0.16001 0.16006 0.16011 0.21929 Eigenvalues --- 0.22011 0.22225 0.24173 0.24678 0.24889 Eigenvalues --- 0.25022 0.25117 0.25644 0.28920 0.30680 Eigenvalues --- 0.31502 0.31804 0.34061 0.34156 0.34174 Eigenvalues --- 0.34227 0.34305 0.35275 0.35302 0.35680 Eigenvalues --- 0.35768 0.38064 0.38381 0.41883 0.43613 Eigenvalues --- 0.45950 0.46069 0.46855 0.47340 0.57089 Eigenvalues --- 0.78496 0.82614 0.93163 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-1.75350551D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.80385 0.19615 Iteration 1 RMS(Cart)= 0.01748679 RMS(Int)= 0.00011856 Iteration 2 RMS(Cart)= 0.00014334 RMS(Int)= 0.00002039 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86506 -0.00000 -0.00001 0.00001 0.00001 2.86507 R2 2.74013 -0.00007 0.00007 -0.00011 -0.00004 2.74009 R3 2.06712 0.00005 0.00006 0.00007 0.00013 2.06724 R4 2.06873 -0.00002 0.00000 -0.00006 -0.00005 2.06868 R5 2.07003 -0.00001 -0.00001 -0.00001 -0.00002 2.07002 R6 2.06869 0.00002 -0.00000 0.00004 0.00004 2.06873 R7 2.06777 0.00003 0.00005 0.00004 0.00009 2.06785 R8 2.53428 -0.00038 0.00025 0.00000 0.00025 2.53453 R9 2.84191 -0.00073 -0.00082 -0.00197 -0.00279 2.83912 R10 2.29132 0.00003 0.00017 -0.00035 -0.00018 2.29114 R11 2.65251 -0.00128 -0.00054 -0.00252 -0.00305 2.64946 R12 2.64336 -0.00028 -0.00020 -0.00060 -0.00079 2.64257 R13 2.62983 0.00103 -0.00012 0.00118 0.00106 2.63089 R14 2.78137 0.00232 0.00116 0.00264 0.00380 2.78517 R15 2.63411 0.00002 0.00020 0.00011 0.00031 2.63442 R16 2.04795 -0.00031 0.00005 -0.00044 -0.00039 2.04756 R17 2.63655 0.00007 0.00002 0.00026 0.00028 2.63683 R18 2.05179 0.00001 0.00001 0.00000 0.00002 2.05181 R19 2.63549 0.00002 0.00007 0.00016 0.00024 2.63573 R20 2.05212 0.00003 -0.00000 0.00005 0.00004 2.05216 R21 2.05017 0.00008 0.00002 0.00023 0.00025 2.05041 R22 2.31988 0.00163 0.00103 0.00091 0.00195 2.32182 R23 2.32139 0.00215 0.00080 0.00101 0.00181 2.32320 A1 1.87193 0.00001 0.00002 0.00016 0.00018 1.87210 A2 1.95873 -0.00004 -0.00002 -0.00015 -0.00018 1.95855 A3 1.96290 -0.00006 0.00005 -0.00046 -0.00041 1.96249 A4 1.89013 0.00005 0.00032 0.00006 0.00038 1.89051 A5 1.89408 0.00002 -0.00030 0.00026 -0.00003 1.89405 A6 1.88398 0.00002 -0.00006 0.00016 0.00009 1.88407 A7 1.91461 0.00002 0.00002 0.00004 0.00006 1.91467 A8 1.93858 -0.00004 -0.00008 -0.00006 -0.00014 1.93844 A9 1.93084 0.00004 0.00006 0.00016 0.00021 1.93105 A10 1.89129 -0.00001 -0.00001 -0.00013 -0.00015 1.89114 A11 1.89367 -0.00003 0.00002 -0.00018 -0.00016 1.89351 A12 1.89381 0.00001 0.00000 0.00016 0.00016 1.89397 A13 2.02674 -0.00032 -0.00002 -0.00100 -0.00103 2.02571 A14 1.95532 -0.00099 -0.00018 -0.00439 -0.00446 1.95086 A15 2.17673 0.00114 -0.00013 0.00397 0.00395 2.18068 A16 2.14763 -0.00011 0.00095 0.00007 0.00113 2.14876 A17 2.18965 -0.00073 -0.00106 -0.00475 -0.00581 2.18384 A18 2.04011 -0.00005 0.00044 0.00249 0.00292 2.04303 A19 2.05298 0.00077 0.00056 0.00207 0.00262 2.05560 A20 2.12866 -0.00070 0.00004 -0.00122 -0.00119 2.12747 A21 2.12221 -0.00174 -0.00120 -0.00590 -0.00710 2.11511 A22 2.03022 0.00243 0.00111 0.00693 0.00804 2.03825 A23 2.08167 0.00032 -0.00035 0.00048 0.00013 2.08180 A24 2.07891 -0.00031 0.00040 -0.00085 -0.00044 2.07847 A25 2.12240 -0.00001 -0.00004 0.00039 0.00036 2.12275 A26 2.09279 -0.00020 0.00022 -0.00026 -0.00004 2.09276 A27 2.08825 0.00013 -0.00004 0.00031 0.00027 2.08852 A28 2.10207 0.00007 -0.00018 -0.00006 -0.00024 2.10183 A29 2.09650 -0.00014 -0.00001 -0.00013 -0.00013 2.09637 A30 2.09655 0.00019 -0.00009 0.00042 0.00033 2.09688 A31 2.09013 -0.00004 0.00009 -0.00029 -0.00020 2.08993 A32 2.11300 -0.00003 -0.00044 -0.00071 -0.00116 2.11184 A33 2.06031 0.00015 -0.00009 0.00142 0.00132 2.06164 A34 2.10982 -0.00012 0.00054 -0.00068 -0.00014 2.10968 A35 2.04784 0.00120 0.00087 0.00103 0.00193 2.04977 A36 2.04069 0.00264 0.00193 0.00470 0.00666 2.04735 A37 2.19402 -0.00385 -0.00268 -0.00603 -0.00868 2.18534 D1 3.13438 0.00003 0.00012 0.00079 0.00091 3.13529 D2 -1.05839 0.00001 0.00006 0.00061 0.00068 -1.05771 D3 1.04588 0.00002 0.00005 0.00088 0.00093 1.04682 D4 1.06062 -0.00001 -0.00027 0.00070 0.00044 1.06105 D5 -3.13215 -0.00003 -0.00033 0.00053 0.00020 -3.13195 D6 -1.02788 -0.00002 -0.00034 0.00080 0.00046 -1.02742 D7 -1.06775 0.00003 -0.00020 0.00095 0.00075 -1.06701 D8 1.02267 0.00001 -0.00026 0.00077 0.00051 1.02318 D9 3.12694 0.00002 -0.00027 0.00104 0.00077 3.12771 D10 -3.05167 -0.00001 -0.00017 -0.00039 -0.00056 -3.05223 D11 -0.93417 -0.00002 -0.00001 -0.00045 -0.00045 -0.93462 D12 1.10676 0.00005 -0.00007 -0.00008 -0.00015 1.10661 D13 3.08816 -0.00013 -0.00428 0.00169 -0.00261 3.08555 D14 -0.14127 0.00032 0.00827 -0.00270 0.00558 -0.13569 D15 -0.76596 0.00019 0.00137 -0.01159 -0.01024 -0.77621 D16 2.34260 -0.00006 -0.00043 -0.01849 -0.01893 2.32367 D17 2.46176 -0.00033 -0.01092 -0.00752 -0.01843 2.44333 D18 -0.71286 -0.00058 -0.01272 -0.01442 -0.02712 -0.73998 D19 3.06351 -0.00013 -0.00077 0.00014 -0.00062 3.06289 D20 -0.15021 -0.00018 -0.00161 -0.00283 -0.00442 -0.15463 D21 -0.04483 0.00013 0.00104 0.00708 0.00812 -0.03671 D22 3.02463 0.00008 0.00021 0.00410 0.00432 3.02895 D23 -3.08264 0.00019 0.00066 0.00178 0.00246 -3.08018 D24 0.04729 0.00022 0.00152 0.00422 0.00575 0.05304 D25 0.02858 -0.00007 -0.00103 -0.00470 -0.00574 0.02285 D26 -3.12467 -0.00003 -0.00018 -0.00226 -0.00245 -3.12712 D27 0.03176 -0.00016 -0.00076 -0.00593 -0.00669 0.02507 D28 -3.13135 -0.00014 0.00013 -0.00449 -0.00437 -3.13571 D29 -3.04129 0.00005 0.00012 -0.00262 -0.00247 -3.04377 D30 0.07879 0.00007 0.00101 -0.00118 -0.00015 0.07863 D31 -0.55241 -0.00047 -0.01916 0.00045 -0.01871 -0.57112 D32 2.62518 0.00016 -0.02504 0.00917 -0.01586 2.60932 D33 2.52092 -0.00063 -0.01999 -0.00265 -0.02264 2.49828 D34 -0.58467 -0.00001 -0.02587 0.00607 -0.01980 -0.60447 D35 -0.00151 0.00011 0.00043 0.00221 0.00264 0.00113 D36 3.12737 0.00005 0.00085 0.00160 0.00245 3.12981 D37 -3.12103 0.00009 -0.00049 0.00075 0.00027 -3.12077 D38 0.00784 0.00004 -0.00007 0.00014 0.00007 0.00792 D39 -0.01404 -0.00006 -0.00042 0.00003 -0.00040 -0.01444 D40 3.13223 -0.00006 -0.00071 -0.00044 -0.00115 3.13108 D41 3.14037 -0.00001 -0.00085 0.00064 -0.00021 3.14016 D42 0.00345 -0.00001 -0.00113 0.00017 -0.00096 0.00250 D43 0.00001 0.00006 0.00075 0.00133 0.00207 0.00209 D44 -3.12959 0.00002 -0.00013 -0.00119 -0.00131 -3.13090 D45 3.13695 0.00006 0.00103 0.00179 0.00282 3.13977 D46 0.00735 0.00002 0.00016 -0.00073 -0.00057 0.00678 Item Value Threshold Converged? Maximum Force 0.003855 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.073757 0.001800 NO RMS Displacement 0.017508 0.001200 NO Predicted change in Energy=-8.799773D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165544 -0.106132 0.069085 2 6 0 -0.275944 0.616777 1.397189 3 1 0 0.666597 0.524069 1.947584 4 1 0 -0.485723 1.681034 1.249631 5 1 0 -1.076909 0.185784 2.005555 6 8 0 -1.438725 0.042260 -0.608755 7 6 0 -1.572415 -0.625199 -1.764385 8 6 0 -2.949580 -0.466559 -2.343563 9 6 0 -4.145496 -0.558378 -1.617581 10 6 0 -5.383163 -0.308848 -2.204234 11 6 0 -5.442835 0.013273 -3.559272 12 6 0 -4.268999 0.080856 -4.310637 13 6 0 -3.035472 -0.156320 -3.704393 14 1 0 -2.114268 -0.097335 -4.274655 15 1 0 -4.311878 0.321848 -5.368648 16 1 0 -6.405690 0.198291 -4.025724 17 1 0 -6.278449 -0.387710 -1.599038 18 7 0 -4.154810 -1.017350 -0.217053 19 8 0 -3.315448 -1.852606 0.110693 20 8 0 -5.029141 -0.564437 0.519020 21 8 0 -0.679112 -1.216414 -2.332223 22 1 0 0.034541 -1.174231 0.194913 23 1 0 0.619300 0.311140 -0.569875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516129 0.000000 3 H 2.149039 1.095405 0.000000 4 H 2.165679 1.094726 1.775823 0.000000 5 H 2.160027 1.094262 1.776966 1.776709 0.000000 6 O 1.449992 2.388711 3.346549 2.654692 2.643128 7 C 2.368613 3.635779 4.484719 3.947645 3.887887 8 C 3.701572 4.723894 5.698423 4.857344 4.779883 9 C 4.346193 5.044132 6.085913 5.160408 4.805947 10 C 5.694964 6.317493 7.384506 6.314565 6.042418 11 C 6.405391 7.185227 8.240846 7.104923 7.075194 12 C 6.004604 6.986485 7.982598 6.913054 7.077763 13 C 4.741112 5.851394 6.790661 5.866808 6.046198 14 H 4.760848 6.004932 6.843654 6.027643 6.371602 15 H 6.851583 7.883673 8.851743 7.764564 8.053720 16 H 7.469910 8.194932 9.263033 8.066840 8.048130 17 H 6.342675 6.783542 7.851340 6.778664 6.354370 18 N 4.102004 4.507965 5.505233 4.784834 3.982586 19 O 3.601916 4.122075 4.987929 4.668097 3.571637 20 O 4.905819 4.975875 5.972192 5.120408 4.288678 21 O 2.694951 4.175123 4.812168 4.611104 4.576104 22 H 1.093938 2.179352 2.521026 3.087983 2.522575 23 H 1.094699 2.182709 2.526890 2.531459 3.086370 6 7 8 9 10 6 O 0.000000 7 C 1.341214 0.000000 8 C 2.356086 1.502398 0.000000 9 C 2.950442 2.578132 1.402033 0.000000 10 C 4.269358 3.849071 2.442665 1.392209 0.000000 11 C 4.973861 4.313864 2.815050 2.404170 1.394077 12 C 4.660029 3.775378 2.431030 2.770635 2.414573 13 C 3.488841 2.474675 1.398386 2.397621 2.790232 14 H 3.730237 2.621774 2.136162 3.376165 3.875185 15 H 5.566845 4.625178 3.410070 3.856550 3.399845 16 H 6.030818 5.399291 3.900819 3.388241 2.149553 17 H 4.958675 4.714923 3.412023 2.139850 1.083521 18 N 2.941652 3.035915 2.505593 1.473846 2.441253 19 O 2.762284 2.839121 2.842246 2.313210 3.466629 20 O 3.811961 4.143258 3.539567 2.312127 2.758037 21 O 2.265307 1.212421 2.391116 3.599936 4.792510 22 H 2.072738 2.592796 3.981161 4.597512 5.988013 23 H 2.075879 2.665932 4.060504 4.955505 6.251805 11 12 13 14 15 11 C 0.000000 12 C 1.395352 0.000000 13 C 2.417689 1.394767 0.000000 14 H 3.406372 2.162386 1.085032 0.000000 15 H 2.155951 1.085957 2.151186 2.490387 0.000000 16 H 1.085771 2.158799 3.404023 4.308790 2.490534 17 H 2.168306 3.407375 3.873365 4.958190 4.310548 18 N 3.727146 4.239873 3.762423 4.634045 5.325134 19 O 4.634212 4.918912 4.184573 4.873919 5.978653 20 O 4.139729 4.931511 4.688122 5.629741 5.997049 21 O 5.070585 4.299339 2.925590 2.661775 4.978264 22 H 6.745792 6.355759 5.066133 5.074852 7.216843 23 H 6.765700 6.159691 4.837466 4.622190 6.880759 16 17 18 19 20 16 H 0.000000 17 H 2.499678 0.000000 18 N 4.588052 2.610780 0.000000 19 O 5.555693 3.721354 1.228657 0.000000 20 O 4.809505 2.465395 1.229386 2.182396 0.000000 21 O 6.137021 5.707616 4.073579 3.650048 5.241891 22 H 7.821392 6.609895 4.212480 3.419022 5.110555 23 H 7.829822 7.009030 4.968047 4.541718 5.818695 21 22 23 21 O 0.000000 22 H 2.626309 0.000000 23 H 2.669301 1.770076 0.000000 Stoichiometry C9H9NO4 Framework group C1[X(C9H9NO4)] Deg. of freedom 63 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 -3.028604 -0.633373 0.184897 2 6 0 -3.794418 0.384958 1.006589 3 1 0 -4.870972 0.233001 0.872972 4 1 0 -3.561918 0.286123 2.071765 5 1 0 -3.545546 1.402273 0.689508 6 8 0 -1.616207 -0.379828 0.393043 7 6 0 -0.770514 -1.118411 -0.340546 8 6 0 0.660358 -0.724746 -0.106380 9 6 0 1.134613 0.593182 -0.044393 10 6 0 2.459822 0.884172 0.267683 11 6 0 3.351804 -0.162319 0.497192 12 6 0 2.911207 -1.483488 0.411207 13 6 0 1.576615 -1.758073 0.113147 14 1 0 1.218507 -2.780536 0.052947 15 1 0 3.605011 -2.301761 0.579637 16 1 0 4.389294 0.057261 0.730214 17 1 0 2.776247 1.919660 0.308385 18 7 0 0.270598 1.732771 -0.400818 19 8 0 -0.569417 1.553446 -1.279348 20 8 0 0.476731 2.798770 0.175849 21 8 0 -1.094218 -2.051028 -1.044397 22 1 0 -3.239815 -0.544892 -0.884805 23 1 0 -3.245400 -1.662821 0.487555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0547813 0.5559659 0.4090775 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 892.1920059423 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 228 RedAO= T EigKep= 3.82D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/556321/Gau-4069.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.000325 -0.000151 -0.003291 Ang= -0.38 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) = -703.935332105 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046166 -0.000040540 -0.000036020 2 6 0.000027795 -0.000012524 -0.000004293 3 1 -0.000005409 0.000009763 0.000004249 4 1 -0.000007498 0.000001606 -0.000006000 5 1 0.000018176 0.000005704 0.000031811 6 8 -0.000216468 -0.000101617 -0.000169120 7 6 0.000697133 0.000005157 0.000049376 8 6 -0.000423766 -0.000051648 0.000031923 9 6 -0.000262898 -0.000069473 -0.000161905 10 6 -0.000020843 0.000155963 -0.000420449 11 6 -0.000139140 0.000022480 0.000238858 12 6 0.000054462 -0.000031215 -0.000053895 13 6 0.000120985 0.000022515 0.000169211 14 1 -0.000045143 -0.000012113 -0.000093192 15 1 0.000052231 0.000002202 -0.000006088 16 1 0.000001585 -0.000002411 0.000042317 17 1 0.000025453 -0.000065122 0.000084806 18 7 0.000579480 0.000540117 -0.000720324 19 8 0.000199251 -0.000448975 0.000399156 20 8 -0.000479886 -0.000035586 0.000424745 21 8 -0.000214641 0.000085904 0.000158477 22 1 -0.000017769 -0.000001248 0.000010264 23 1 0.000010745 0.000021062 0.000026093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720324 RMS 0.000217398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000582616 RMS 0.000120437 Search for a local minimum. Step number 11 out of a maximum of 116 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 4 7 8 9 10 11 DE= -9.11D-05 DEPred=-8.80D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.12D-02 DXNew= 1.5000D-01 1.8350D-01 Trust test= 1.04D+00 RLast= 6.12D-02 DXMaxT set to 1.50D-01 ITU= 1 1 -1 1 0 -1 -1 -1 0 1 0 Eigenvalues --- 0.00230 0.00544 0.00864 0.01012 0.01453 Eigenvalues --- 0.01591 0.02089 0.02116 0.02156 0.02208 Eigenvalues --- 0.02216 0.02223 0.02432 0.03151 0.05332 Eigenvalues --- 0.05585 0.05669 0.05798 0.05859 0.10567 Eigenvalues --- 0.11252 0.13565 0.15859 0.15922 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16012 0.21922 Eigenvalues --- 0.21981 0.22103 0.24197 0.24613 0.24907 Eigenvalues --- 0.24953 0.25035 0.25347 0.28676 0.30678 Eigenvalues --- 0.31114 0.33107 0.34062 0.34157 0.34172 Eigenvalues --- 0.34227 0.34305 0.35274 0.35296 0.35559 Eigenvalues --- 0.35683 0.37011 0.38123 0.41832 0.43723 Eigenvalues --- 0.46023 0.46402 0.46900 0.47480 0.57074 Eigenvalues --- 0.78551 0.82335 0.93101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-7.62013297D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55055 -0.35970 -0.19085 Iteration 1 RMS(Cart)= 0.00954587 RMS(Int)= 0.00004439 Iteration 2 RMS(Cart)= 0.00004952 RMS(Int)= 0.00001723 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86507 0.00002 0.00001 0.00007 0.00009 2.86515 R2 2.74009 0.00008 -0.00009 0.00036 0.00026 2.74035 R3 2.06724 -0.00000 0.00001 -0.00002 -0.00000 2.06724 R4 2.06868 0.00000 -0.00003 0.00003 -0.00001 2.06867 R5 2.07002 -0.00000 -0.00000 -0.00000 -0.00001 2.07001 R6 2.06873 0.00000 0.00002 -0.00001 0.00002 2.06875 R7 2.06785 0.00000 -0.00000 0.00002 0.00001 2.06787 R8 2.53453 -0.00020 -0.00010 -0.00018 -0.00028 2.53425 R9 2.83912 0.00034 -0.00074 0.00220 0.00146 2.84058 R10 2.29114 -0.00027 -0.00027 -0.00022 -0.00049 2.29066 R11 2.64946 -0.00012 -0.00116 0.00084 -0.00031 2.64914 R12 2.64257 -0.00006 -0.00025 -0.00003 -0.00027 2.64229 R13 2.63089 0.00005 0.00070 -0.00061 0.00009 2.63098 R14 2.78517 0.00008 0.00096 -0.00098 -0.00002 2.78515 R15 2.63442 -0.00023 -0.00002 -0.00064 -0.00067 2.63376 R16 2.04756 0.00003 -0.00026 0.00035 0.00008 2.04764 R17 2.63683 0.00014 0.00014 0.00026 0.00040 2.63723 R18 2.05181 -0.00002 -0.00000 -0.00007 -0.00008 2.05173 R19 2.63573 0.00004 0.00006 0.00009 0.00015 2.63587 R20 2.05216 0.00000 0.00003 -0.00001 0.00002 2.05218 R21 2.05041 0.00001 0.00012 -0.00008 0.00004 2.05046 R22 2.32182 0.00055 0.00007 0.00081 0.00088 2.32271 R23 2.32320 0.00058 0.00022 0.00061 0.00083 2.32403 A1 1.87210 0.00007 0.00008 0.00034 0.00042 1.87253 A2 1.95855 -0.00001 -0.00007 -0.00004 -0.00011 1.95844 A3 1.96249 -0.00006 -0.00027 -0.00026 -0.00054 1.96196 A4 1.89051 -0.00002 -0.00010 0.00003 -0.00007 1.89044 A5 1.89405 -0.00001 0.00027 -0.00016 0.00011 1.89416 A6 1.88407 0.00003 0.00011 0.00009 0.00020 1.88427 A7 1.91467 0.00001 0.00002 0.00001 0.00003 1.91470 A8 1.93844 -0.00002 0.00000 -0.00010 -0.00010 1.93835 A9 1.93105 0.00004 0.00006 0.00028 0.00034 1.93139 A10 1.89114 -0.00000 -0.00007 -0.00002 -0.00009 1.89105 A11 1.89351 -0.00003 -0.00011 -0.00013 -0.00024 1.89327 A12 1.89397 -0.00001 0.00009 -0.00005 0.00004 1.89401 A13 2.02571 -0.00013 -0.00054 -0.00025 -0.00079 2.02492 A14 1.95086 -0.00010 -0.00228 0.00176 -0.00061 1.95025 A15 2.18068 0.00005 0.00230 -0.00181 0.00040 2.18108 A16 2.14876 0.00006 -0.00030 0.00063 0.00024 2.14900 A17 2.18384 0.00003 -0.00217 0.00224 0.00006 2.18390 A18 2.04303 -0.00000 0.00118 -0.00111 0.00007 2.04310 A19 2.05560 -0.00003 0.00090 -0.00102 -0.00013 2.05547 A20 2.12747 0.00005 -0.00069 0.00093 0.00023 2.12771 A21 2.11511 -0.00022 -0.00274 0.00173 -0.00101 2.11410 A22 2.03825 0.00017 0.00334 -0.00243 0.00091 2.03917 A23 2.08180 0.00004 0.00041 -0.00028 0.00012 2.08192 A24 2.07847 -0.00012 -0.00063 -0.00024 -0.00087 2.07760 A25 2.12275 0.00008 0.00023 0.00051 0.00074 2.12349 A26 2.09276 -0.00007 -0.00024 -0.00010 -0.00034 2.09242 A27 2.08852 -0.00000 0.00019 -0.00033 -0.00014 2.08838 A28 2.10183 0.00007 0.00004 0.00043 0.00047 2.10230 A29 2.09637 0.00002 -0.00007 0.00028 0.00021 2.09658 A30 2.09688 0.00004 0.00027 0.00003 0.00030 2.09718 A31 2.08993 -0.00006 -0.00020 -0.00031 -0.00051 2.08942 A32 2.11184 -0.00002 -0.00021 0.00008 -0.00012 2.11171 A33 2.06164 0.00011 0.00082 0.00017 0.00099 2.06263 A34 2.10968 -0.00009 -0.00060 -0.00026 -0.00087 2.10881 A35 2.04977 0.00033 0.00021 0.00155 0.00173 2.05150 A36 2.04735 0.00003 0.00179 -0.00163 0.00013 2.04747 A37 2.18534 -0.00037 -0.00217 0.00027 -0.00193 2.18341 D1 3.13529 0.00001 0.00038 0.00122 0.00161 3.13690 D2 -1.05771 0.00001 0.00031 0.00115 0.00146 -1.05625 D3 1.04682 0.00001 0.00047 0.00120 0.00167 1.04849 D4 1.06105 0.00000 0.00050 0.00099 0.00149 1.06254 D5 -3.13195 -0.00001 0.00043 0.00091 0.00134 -3.13061 D6 -1.02742 -0.00000 0.00058 0.00097 0.00155 -1.02587 D7 -1.06701 0.00002 0.00061 0.00110 0.00171 -1.06530 D8 1.02318 0.00001 0.00053 0.00102 0.00156 1.02473 D9 3.12771 0.00001 0.00069 0.00108 0.00177 3.12947 D10 -3.05223 -0.00002 -0.00014 -0.00118 -0.00132 -3.05355 D11 -0.93462 -0.00001 -0.00024 -0.00101 -0.00125 -0.93587 D12 1.10661 0.00001 -0.00002 -0.00097 -0.00099 1.10562 D13 3.08555 -0.00002 0.00273 -0.00379 -0.00105 3.08450 D14 -0.13569 0.00005 -0.00497 0.00435 -0.00063 -0.13632 D15 -0.77621 0.00005 -0.00697 -0.00402 -0.01098 -0.78718 D16 2.32367 0.00004 -0.01000 -0.00088 -0.01087 2.31279 D17 2.44333 -0.00002 0.00048 -0.01185 -0.01139 2.43194 D18 -0.73998 -0.00003 -0.00256 -0.00872 -0.01129 -0.75127 D19 3.06289 -0.00001 0.00041 -0.00119 -0.00078 3.06211 D20 -0.15463 0.00004 -0.00087 0.00242 0.00156 -0.15307 D21 -0.03671 0.00000 0.00346 -0.00435 -0.00089 -0.03760 D22 3.02895 0.00005 0.00218 -0.00074 0.00145 3.03040 D23 -3.08018 0.00001 0.00071 0.00030 0.00102 -3.07916 D24 0.05304 0.00002 0.00169 -0.00035 0.00134 0.05438 D25 0.02285 0.00000 -0.00215 0.00328 0.00112 0.02397 D26 -3.12712 0.00002 -0.00117 0.00262 0.00144 -3.12567 D27 0.02507 -0.00002 -0.00294 0.00268 -0.00026 0.02481 D28 -3.13571 -0.00001 -0.00253 0.00208 -0.00045 -3.13616 D29 -3.04377 -0.00004 -0.00148 -0.00095 -0.00242 -3.04619 D30 0.07863 -0.00004 -0.00107 -0.00154 -0.00261 0.07602 D31 -0.57112 -0.00012 0.00834 0.00524 0.01358 -0.55753 D32 2.60932 0.00019 0.01563 -0.00007 0.01556 2.62488 D33 2.49828 -0.00008 0.00698 0.00880 0.01578 2.51406 D34 -0.60447 0.00023 0.01426 0.00350 0.01776 -0.58671 D35 0.00113 0.00003 0.00104 0.00016 0.00119 0.00232 D36 3.12981 0.00001 0.00052 -0.00036 0.00016 3.12998 D37 -3.12077 0.00002 0.00062 0.00078 0.00140 -3.11936 D38 0.00792 0.00001 0.00011 0.00026 0.00037 0.00829 D39 -0.01444 -0.00002 0.00019 -0.00115 -0.00096 -0.01540 D40 3.13108 -0.00001 0.00006 -0.00061 -0.00056 3.13052 D41 3.14016 -0.00000 0.00071 -0.00063 0.00008 3.14024 D42 0.00250 0.00000 0.00058 -0.00009 0.00049 0.00298 D43 0.00209 0.00000 0.00041 -0.00064 -0.00022 0.00187 D44 -3.13090 -0.00001 -0.00060 0.00003 -0.00056 -3.13146 D45 3.13977 -0.00000 0.00055 -0.00117 -0.00062 3.13915 D46 0.00678 -0.00001 -0.00046 -0.00050 -0.00096 0.00581 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.046922 0.001800 NO RMS Displacement 0.009547 0.001200 NO Predicted change in Energy=-3.650918D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166189 -0.108009 0.069868 2 6 0 -0.272272 0.624887 1.392893 3 1 0 0.670108 0.531491 1.943438 4 1 0 -0.476768 1.689106 1.237769 5 1 0 -1.074874 0.202371 2.005048 6 8 0 -1.438193 0.043348 -0.609822 7 6 0 -1.573772 -0.630579 -1.761298 8 6 0 -2.950745 -0.469094 -2.342153 9 6 0 -4.147661 -0.563504 -1.618477 10 6 0 -5.384468 -0.310375 -2.205512 11 6 0 -5.442354 0.018471 -3.558649 12 6 0 -4.267293 0.087715 -4.308335 13 6 0 -3.034635 -0.153436 -3.701712 14 1 0 -2.113257 -0.093470 -4.271633 15 1 0 -4.308160 0.333458 -5.365342 16 1 0 -6.404584 0.206424 -4.025123 17 1 0 -6.280113 -0.392189 -1.601161 18 7 0 -4.157565 -1.026495 -0.219286 19 8 0 -3.308898 -1.851404 0.112425 20 8 0 -5.043181 -0.589267 0.513507 21 8 0 -0.683117 -1.229382 -2.324778 22 1 0 0.027244 -1.176404 0.203336 23 1 0 0.621584 0.300151 -0.571364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516174 0.000000 3 H 2.149097 1.095401 0.000000 4 H 2.165657 1.094735 1.775773 0.000000 5 H 2.160316 1.094268 1.776817 1.776747 0.000000 6 O 1.450132 2.389232 3.346992 2.654515 2.644775 7 C 2.368024 3.635796 4.484470 3.946993 3.889481 8 C 3.701619 4.724571 5.698950 4.857389 4.782040 9 C 4.348576 5.049679 6.090743 5.167963 4.812330 10 C 5.696381 6.321217 7.387857 6.319781 6.046845 11 C 6.404690 7.184376 8.240045 7.103076 7.075551 12 C 6.002169 6.982316 7.978692 6.905925 7.075556 13 C 4.738657 5.847344 6.786897 5.859702 6.044367 14 H 4.758143 5.999343 6.838480 6.017407 6.368869 15 H 6.847797 7.876996 8.845374 7.753607 8.049470 16 H 7.468962 8.193611 9.261785 8.064451 8.047906 17 H 6.344539 6.789179 7.856395 6.787498 6.360248 18 N 4.105888 4.519036 5.514628 4.800600 3.995092 19 O 3.594142 4.122222 4.986310 4.671463 3.576434 20 O 4.920720 5.000906 5.995205 5.154383 4.312638 21 O 2.694258 4.174708 4.811399 4.609978 4.577203 22 H 1.093937 2.179313 2.521534 3.087916 2.522271 23 H 1.094695 2.182369 2.525886 2.531508 3.086329 6 7 8 9 10 6 O 0.000000 7 C 1.341065 0.000000 8 C 2.356136 1.503171 0.000000 9 C 2.954128 2.578721 1.401866 0.000000 10 C 4.271350 3.849840 2.442718 1.392256 0.000000 11 C 4.972876 4.314819 2.815262 2.403995 1.393725 12 C 4.656691 3.776030 2.430886 2.770150 2.414212 13 C 3.485274 2.475277 1.398242 2.397259 2.790154 14 H 3.726029 2.623226 2.136674 3.376236 3.875142 15 H 5.562000 4.625514 3.409742 3.856073 3.399630 16 H 6.029586 5.400206 3.900990 3.387984 2.149116 17 H 4.961515 4.715096 3.411697 2.139393 1.083565 18 N 2.948231 3.034887 2.504730 1.473836 2.441969 19 O 2.758852 2.830532 2.839719 2.314785 3.472116 20 O 3.828578 4.148885 3.542248 2.312569 2.754509 21 O 2.265183 1.212164 2.391751 3.597961 4.791816 22 H 2.072807 2.592482 3.980982 4.596138 5.986584 23 H 2.076080 2.664917 4.060660 4.958633 6.254266 11 12 13 14 15 11 C 0.000000 12 C 1.395561 0.000000 13 C 2.418084 1.394844 0.000000 14 H 3.406430 2.161954 1.085055 0.000000 15 H 2.156329 1.085967 2.150952 2.489190 0.000000 16 H 1.085731 2.159239 3.404504 4.308850 2.491449 17 H 2.168465 3.407425 3.873299 4.958160 4.310942 18 N 3.727463 4.239554 3.761714 4.633708 5.324851 19 O 4.639488 4.921567 4.184012 4.872356 5.981477 20 O 4.136561 4.930564 4.689592 5.632747 5.996044 21 O 5.072466 4.302971 2.929717 2.669427 4.982814 22 H 6.745129 6.355802 5.066653 5.077386 7.217035 23 H 6.765689 6.157207 4.834538 4.618039 6.876460 16 17 18 19 20 16 H 0.000000 17 H 2.499885 0.000000 18 N 4.588418 2.610964 0.000000 19 O 5.562124 3.727439 1.229123 0.000000 20 O 4.804758 2.457776 1.229825 2.182108 0.000000 21 O 6.139046 5.705338 4.067683 3.636151 5.241733 22 H 7.820517 6.607115 4.208766 3.404957 5.113722 23 H 7.829704 7.012363 4.972344 4.532708 5.835886 21 22 23 21 O 0.000000 22 H 2.626553 0.000000 23 H 2.667616 1.770202 0.000000 Stoichiometry C9H9NO4 Framework group C1[X(C9H9NO4)] Deg. of freedom 63 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 -3.030519 -0.627129 0.184103 2 6 0 -3.794217 0.382036 1.019048 3 1 0 -4.871100 0.233299 0.884491 4 1 0 -3.561018 0.269478 2.082718 5 1 0 -3.544437 1.402995 0.714620 6 8 0 -1.617320 -0.380046 0.395529 7 6 0 -0.774477 -1.112603 -0.347055 8 6 0 0.658176 -0.724781 -0.109101 9 6 0 1.137686 0.590960 -0.044880 10 6 0 2.463120 0.876551 0.271407 11 6 0 3.350083 -0.173197 0.503349 12 6 0 2.904456 -1.492684 0.414120 13 6 0 1.569697 -1.761857 0.111539 14 1 0 1.208910 -2.783232 0.048529 15 1 0 3.594168 -2.314153 0.583858 16 1 0 4.387588 0.042432 0.739778 17 1 0 2.782752 1.911065 0.313003 18 7 0 0.277522 1.733614 -0.400764 19 8 0 -0.573085 1.555648 -1.269981 20 8 0 0.497384 2.803179 0.165065 21 8 0 -1.100969 -2.035926 -1.061350 22 1 0 -3.241427 -0.524009 -0.884346 23 1 0 -3.250197 -1.659793 0.473421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0539708 0.5553527 0.4091191 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 892.1069241554 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 228 RedAO= T EigKep= 3.82D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/556321/Gau-4069.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001222 -0.000159 0.001311 Ang= -0.21 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) = -703.935336558 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051388 0.000021960 0.000012660 2 6 -0.000024017 -0.000010050 -0.000014265 3 1 0.000005885 0.000000252 -0.000009526 4 1 -0.000006617 0.000001662 -0.000001660 5 1 0.000004330 0.000007090 0.000010858 6 8 -0.000031836 -0.000003230 -0.000076097 7 6 0.000147265 -0.000013357 0.000102780 8 6 -0.000051424 -0.000031676 0.000067807 9 6 0.000013737 0.000003542 0.000109034 10 6 -0.000080341 0.000010965 -0.000096910 11 6 -0.000004303 -0.000027001 0.000004082 12 6 0.000009003 0.000015482 -0.000007636 13 6 0.000014911 0.000015969 -0.000006767 14 1 -0.000011313 0.000005961 -0.000023300 15 1 0.000003890 -0.000006596 -0.000003738 16 1 0.000007267 0.000019093 -0.000007455 17 1 0.000037275 -0.000016451 0.000010899 18 7 0.000137142 -0.000033651 -0.000033270 19 8 -0.000046783 -0.000014443 -0.000064964 20 8 -0.000106486 0.000047336 0.000070163 21 8 -0.000044184 0.000007196 -0.000039506 22 1 -0.000023715 0.000003201 -0.000005708 23 1 -0.000001071 -0.000003254 0.000002519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147265 RMS 0.000044253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135449 RMS 0.000033756 Search for a local minimum. Step number 12 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -4.45D-06 DEPred=-3.65D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 2.5227D-01 1.1872D-01 Trust test= 1.22D+00 RLast= 3.96D-02 DXMaxT set to 1.50D-01 ITU= 1 1 1 -1 1 0 -1 -1 -1 0 1 0 Eigenvalues --- 0.00199 0.00540 0.00867 0.01007 0.01455 Eigenvalues --- 0.01612 0.02077 0.02113 0.02156 0.02204 Eigenvalues --- 0.02220 0.02225 0.02438 0.03176 0.05336 Eigenvalues --- 0.05588 0.05665 0.05804 0.06042 0.10500 Eigenvalues --- 0.11256 0.13536 0.15340 0.15927 0.15997 Eigenvalues --- 0.16000 0.16003 0.16012 0.16024 0.21821 Eigenvalues --- 0.21967 0.22200 0.23773 0.24539 0.24832 Eigenvalues --- 0.24956 0.25205 0.25827 0.28593 0.30690 Eigenvalues --- 0.31199 0.33214 0.34061 0.34157 0.34173 Eigenvalues --- 0.34228 0.34305 0.35275 0.35300 0.35682 Eigenvalues --- 0.35823 0.37985 0.38605 0.42224 0.43789 Eigenvalues --- 0.46080 0.46337 0.47288 0.47643 0.56926 Eigenvalues --- 0.78692 0.80689 0.92826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-7.79404881D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09369 0.01114 -0.08969 -0.01514 Iteration 1 RMS(Cart)= 0.00297408 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86515 -0.00001 0.00001 -0.00004 -0.00003 2.86513 R2 2.74035 0.00000 0.00002 0.00002 0.00003 2.74038 R3 2.06724 -0.00001 0.00001 -0.00003 -0.00002 2.06722 R4 2.06867 -0.00000 -0.00001 -0.00001 -0.00001 2.06866 R5 2.07001 0.00000 -0.00000 0.00000 -0.00000 2.07001 R6 2.06875 0.00000 0.00001 0.00000 0.00001 2.06876 R7 2.06787 -0.00000 0.00001 -0.00001 0.00000 2.06787 R8 2.53425 -0.00007 -0.00002 -0.00007 -0.00009 2.53416 R9 2.84058 0.00006 -0.00009 0.00033 0.00024 2.84082 R10 2.29066 -0.00002 -0.00008 0.00001 -0.00007 2.29059 R11 2.64914 0.00004 -0.00031 0.00028 -0.00003 2.64911 R12 2.64229 0.00005 -0.00009 0.00015 0.00006 2.64235 R13 2.63098 0.00008 0.00013 0.00003 0.00016 2.63114 R14 2.78515 -0.00003 0.00031 -0.00044 -0.00014 2.78501 R15 2.63376 -0.00000 -0.00005 0.00000 -0.00004 2.63372 R16 2.04764 -0.00002 -0.00004 -0.00001 -0.00005 2.04759 R17 2.63723 -0.00001 0.00007 -0.00005 0.00002 2.63725 R18 2.05173 0.00000 -0.00001 0.00000 -0.00001 2.05173 R19 2.63587 -0.00001 0.00003 -0.00004 -0.00001 2.63587 R20 2.05218 0.00000 0.00001 -0.00000 0.00001 2.05219 R21 2.05046 0.00000 0.00003 -0.00002 0.00001 2.05047 R22 2.32271 -0.00004 0.00021 -0.00023 -0.00003 2.32268 R23 2.32403 0.00014 0.00021 -0.00005 0.00015 2.32419 A1 1.87253 -0.00001 0.00006 -0.00008 -0.00002 1.87251 A2 1.95844 0.00002 -0.00003 0.00012 0.00009 1.95853 A3 1.96196 -0.00000 -0.00010 0.00005 -0.00005 1.96191 A4 1.89044 -0.00001 0.00001 -0.00012 -0.00011 1.89033 A5 1.89416 0.00001 0.00003 -0.00004 -0.00001 1.89416 A6 1.88427 0.00000 0.00003 0.00005 0.00008 1.88435 A7 1.91470 -0.00002 0.00001 -0.00011 -0.00011 1.91459 A8 1.93835 -0.00000 -0.00002 -0.00002 -0.00003 1.93831 A9 1.93139 0.00002 0.00005 0.00013 0.00018 1.93157 A10 1.89105 0.00001 -0.00002 0.00001 -0.00001 1.89104 A11 1.89327 -0.00000 -0.00004 0.00002 -0.00002 1.89325 A12 1.89401 -0.00001 0.00002 -0.00003 -0.00001 1.89400 A13 2.02492 0.00002 -0.00018 0.00016 -0.00002 2.02490 A14 1.95025 -0.00003 -0.00051 0.00018 -0.00034 1.94991 A15 2.18108 0.00007 0.00046 -0.00011 0.00035 2.18143 A16 2.14900 -0.00005 0.00007 -0.00012 -0.00006 2.14893 A17 2.18390 0.00013 -0.00052 0.00063 0.00011 2.18401 A18 2.04310 -0.00011 0.00028 -0.00040 -0.00012 2.04298 A19 2.05547 -0.00002 0.00022 -0.00021 0.00000 2.05547 A20 2.12771 -0.00004 -0.00011 0.00005 -0.00006 2.12765 A21 2.11410 0.00003 -0.00075 0.00045 -0.00029 2.11381 A22 2.03917 0.00001 0.00084 -0.00053 0.00031 2.03948 A23 2.08192 0.00003 0.00005 0.00002 0.00007 2.08199 A24 2.07760 -0.00005 -0.00016 -0.00011 -0.00027 2.07733 A25 2.12349 0.00002 0.00011 0.00009 0.00020 2.12370 A26 2.09242 -0.00000 -0.00005 0.00002 -0.00004 2.09238 A27 2.08838 0.00001 0.00002 0.00005 0.00007 2.08845 A28 2.10230 -0.00001 0.00003 -0.00006 -0.00003 2.10227 A29 2.09658 0.00000 0.00001 0.00000 0.00001 2.09659 A30 2.09718 0.00000 0.00007 -0.00002 0.00005 2.09723 A31 2.08942 -0.00001 -0.00008 0.00002 -0.00006 2.08936 A32 2.11171 0.00003 -0.00010 0.00013 0.00003 2.11175 A33 2.06263 0.00001 0.00024 -0.00001 0.00023 2.06286 A34 2.10881 -0.00004 -0.00014 -0.00012 -0.00026 2.10855 A35 2.05150 -0.00006 0.00030 -0.00047 -0.00017 2.05132 A36 2.04747 0.00002 0.00056 -0.00041 0.00015 2.04762 A37 2.18341 0.00004 -0.00088 0.00090 0.00001 2.18343 D1 3.13690 0.00000 0.00024 0.00046 0.00070 3.13760 D2 -1.05625 -0.00000 0.00020 0.00039 0.00059 -1.05566 D3 1.04849 0.00000 0.00025 0.00043 0.00068 1.04917 D4 1.06254 0.00001 0.00021 0.00058 0.00079 1.06333 D5 -3.13061 0.00001 0.00017 0.00051 0.00069 -3.12992 D6 -1.02587 0.00001 0.00022 0.00055 0.00077 -1.02510 D7 -1.06530 0.00000 0.00025 0.00040 0.00065 -1.06465 D8 1.02473 -0.00000 0.00022 0.00033 0.00055 1.02528 D9 3.12947 -0.00000 0.00027 0.00036 0.00063 3.13010 D10 -3.05355 -0.00001 -0.00017 -0.00089 -0.00106 -3.05461 D11 -0.93587 -0.00001 -0.00016 -0.00086 -0.00102 -0.93689 D12 1.10562 -0.00001 -0.00010 -0.00089 -0.00099 1.10463 D13 3.08450 0.00005 -0.00004 0.00088 0.00084 3.08534 D14 -0.13632 -0.00002 -0.00011 0.00012 0.00000 -0.13632 D15 -0.78718 -0.00006 -0.00221 -0.00090 -0.00311 -0.79029 D16 2.31279 -0.00007 -0.00297 -0.00039 -0.00336 2.30944 D17 2.43194 0.00001 -0.00216 -0.00016 -0.00231 2.42963 D18 -0.75127 -0.00000 -0.00292 0.00036 -0.00256 -0.75383 D19 3.06211 -0.00001 -0.00008 0.00048 0.00040 3.06251 D20 -0.15307 -0.00004 -0.00019 -0.00013 -0.00032 -0.15339 D21 -0.03760 0.00000 0.00069 -0.00004 0.00065 -0.03695 D22 3.03040 -0.00002 0.00057 -0.00064 -0.00007 3.03033 D23 -3.07916 0.00001 0.00030 -0.00030 0.00001 -3.07915 D24 0.05438 0.00001 0.00061 -0.00049 0.00012 0.05451 D25 0.02397 0.00000 -0.00042 0.00020 -0.00022 0.02375 D26 -3.12567 -0.00000 -0.00011 0.00001 -0.00010 -3.12577 D27 0.02481 -0.00000 -0.00067 -0.00000 -0.00067 0.02414 D28 -3.13616 -0.00001 -0.00051 -0.00008 -0.00059 -3.13675 D29 -3.04619 0.00002 -0.00050 0.00054 0.00004 -3.04615 D30 0.07602 0.00001 -0.00034 0.00046 0.00012 0.07614 D31 -0.55753 -0.00005 0.00079 0.00039 0.00118 -0.55635 D32 2.62488 0.00002 0.00173 -0.00014 0.00159 2.62647 D33 2.51406 -0.00007 0.00065 -0.00016 0.00048 2.51454 D34 -0.58671 -0.00000 0.00159 -0.00069 0.00089 -0.58582 D35 0.00232 0.00000 0.00036 -0.00011 0.00025 0.00257 D36 3.12998 0.00001 0.00021 0.00026 0.00047 3.13044 D37 -3.11936 0.00001 0.00020 -0.00002 0.00018 -3.11919 D38 0.00829 0.00001 0.00005 0.00035 0.00040 0.00869 D39 -0.01540 -0.00000 -0.00010 0.00027 0.00017 -0.01524 D40 3.13052 -0.00000 -0.00012 0.00005 -0.00007 3.13045 D41 3.14024 -0.00000 0.00005 -0.00011 -0.00006 3.14019 D42 0.00298 -0.00001 0.00003 -0.00033 -0.00029 0.00269 D43 0.00187 -0.00000 0.00014 -0.00032 -0.00018 0.00169 D44 -3.13146 0.00000 -0.00018 -0.00012 -0.00030 -3.13177 D45 3.13915 -0.00000 0.00016 -0.00010 0.00006 3.13920 D46 0.00581 0.00000 -0.00016 0.00010 -0.00007 0.00575 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.010530 0.001800 NO RMS Displacement 0.002974 0.001200 NO Predicted change in Energy=-3.825752D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166233 -0.108514 0.070138 2 6 0 -0.271140 0.627867 1.391303 3 1 0 0.671518 0.535231 1.941499 4 1 0 -0.474937 1.691829 1.233490 5 1 0 -1.073657 0.207598 2.005115 6 8 0 -1.438206 0.042718 -0.609676 7 6 0 -1.574384 -0.632940 -1.760010 8 6 0 -2.951170 -0.470100 -2.341255 9 6 0 -4.148483 -0.564858 -1.618313 10 6 0 -5.384948 -0.310843 -2.205885 11 6 0 -5.441967 0.020038 -3.558540 12 6 0 -4.266415 0.090137 -4.307394 13 6 0 -3.034203 -0.152392 -3.700423 14 1 0 -2.112624 -0.091988 -4.269985 15 1 0 -4.306522 0.337402 -5.364079 16 1 0 -6.403828 0.209114 -4.025315 17 1 0 -6.280832 -0.393573 -1.602061 18 7 0 -4.158926 -1.030003 -0.219917 19 8 0 -3.309899 -1.854920 0.110802 20 8 0 -5.045478 -0.594839 0.513109 21 8 0 -0.684524 -1.233416 -2.322885 22 1 0 0.025800 -1.176826 0.206186 23 1 0 0.621896 0.297092 -0.572264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516160 0.000000 3 H 2.149006 1.095400 0.000000 4 H 2.165623 1.094739 1.775769 0.000000 5 H 2.160435 1.094269 1.776802 1.776742 0.000000 6 O 1.450149 2.389217 3.346938 2.654188 2.645224 7 C 2.367985 3.635774 4.484403 3.946439 3.890167 8 C 3.701545 4.724413 5.698820 4.856385 4.782809 9 C 4.349417 5.051154 6.092197 5.169173 4.814610 10 C 5.697035 6.322339 7.389007 6.320460 6.048846 11 C 6.404468 7.183861 8.239573 7.101396 7.076127 12 C 6.001145 6.980439 7.976839 6.902327 7.074975 13 C 4.737542 5.845425 6.785019 5.856150 6.043715 14 H 4.756614 5.996618 6.835743 6.012675 6.367580 15 H 6.846280 7.874253 8.842595 7.748770 8.048185 16 H 7.468682 8.192983 9.261196 8.062582 8.048404 17 H 6.345536 6.791168 7.858414 6.789526 6.363002 18 N 4.107903 4.523211 5.518593 4.805470 4.000163 19 O 3.596418 4.127707 4.991588 4.677272 3.583738 20 O 4.923390 5.006050 6.000117 5.161167 4.318026 21 O 2.694547 4.174979 4.811645 4.609641 4.578157 22 H 1.093926 2.179355 2.521785 3.087924 2.522217 23 H 1.094689 2.182320 2.525505 2.531616 3.086388 6 7 8 9 10 6 O 0.000000 7 C 1.341017 0.000000 8 C 2.355931 1.503297 0.000000 9 C 2.955012 2.578894 1.401850 0.000000 10 C 4.271963 3.850059 2.442737 1.392341 0.000000 11 C 4.972567 4.315008 2.815331 2.404099 1.393703 12 C 4.655549 3.776114 2.430934 2.770214 2.414175 13 C 3.483962 2.475318 1.398274 2.397276 2.790117 14 H 3.724359 2.623414 2.136849 3.376343 3.875114 15 H 5.560434 4.625522 3.409766 3.856140 3.399619 16 H 6.029236 5.400388 3.901056 3.388108 2.149138 17 H 4.962480 4.715177 3.411585 2.139280 1.083539 18 N 2.950416 3.034699 2.504444 1.473764 2.442211 19 O 2.761042 2.829344 2.838838 2.314589 3.472326 20 O 3.831388 4.149339 3.542468 2.312673 2.754782 21 O 2.265312 1.212127 2.391793 3.597555 4.791537 22 H 2.072735 2.592745 3.981365 4.596513 5.987004 23 H 2.076085 2.664460 4.060137 4.959203 6.254637 11 12 13 14 15 11 C 0.000000 12 C 1.395571 0.000000 13 C 2.418097 1.394841 0.000000 14 H 3.406352 2.161802 1.085061 0.000000 15 H 2.156368 1.085970 2.150917 2.488897 0.000000 16 H 1.085728 2.159226 3.404500 4.308708 2.491473 17 H 2.168543 3.407445 3.873228 4.958097 4.311033 18 N 3.727625 4.239545 3.761532 4.633602 5.324846 19 O 4.639533 4.921243 4.183306 4.871621 5.981125 20 O 4.136859 4.930860 4.689866 5.633159 5.996371 21 O 5.072599 4.303489 2.930395 2.670866 4.983493 22 H 6.745526 6.356155 5.067018 5.077975 7.217323 23 H 6.764987 6.155454 4.832647 4.615422 6.874040 16 17 18 19 20 16 H 0.000000 17 H 2.500104 0.000000 18 N 4.588687 2.611102 0.000000 19 O 5.562383 3.727718 1.229109 0.000000 20 O 4.805075 2.457753 1.229907 2.182176 0.000000 21 O 6.139186 5.704699 4.066364 3.633414 5.241046 22 H 7.820904 6.607333 4.208925 3.405260 5.113782 23 H 7.828928 7.013213 4.974092 4.533955 5.838896 21 22 23 21 O 0.000000 22 H 2.627539 0.000000 23 H 2.667182 1.770240 0.000000 Stoichiometry C9H9NO4 Framework group C1[X(C9H9NO4)] Deg. of freedom 63 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 -3.031331 -0.625355 0.183936 2 6 0 -3.794104 0.380719 1.023419 3 1 0 -4.871112 0.232390 0.889421 4 1 0 -3.559796 0.264147 2.086417 5 1 0 -3.544765 1.402864 0.722632 6 8 0 -1.617893 -0.379647 0.395484 7 6 0 -0.775811 -1.110402 -0.349650 8 6 0 0.657196 -0.724476 -0.109960 9 6 0 1.138420 0.590558 -0.044446 10 6 0 2.464122 0.874073 0.272962 11 6 0 3.349325 -0.176996 0.505508 12 6 0 2.901833 -1.495808 0.415482 13 6 0 1.567030 -1.762943 0.111309 14 1 0 1.205122 -2.783875 0.047454 15 1 0 3.590140 -2.318378 0.585612 16 1 0 4.386869 0.037003 0.743230 17 1 0 2.785027 1.908149 0.314936 18 7 0 0.280020 1.734240 -0.400987 19 8 0 -0.570406 1.556996 -1.270510 20 8 0 0.501295 2.803921 0.164247 21 8 0 -1.102714 -2.031428 -1.066656 22 1 0 -3.242737 -0.517861 -0.883972 23 1 0 -3.251220 -1.659070 0.469291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0533223 0.5551623 0.4091943 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 892.0553976549 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 228 RedAO= T EigKep= 3.82D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/556321/Gau-4069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000436 0.000042 0.000416 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -703.935336951 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027787 0.000024403 0.000008400 2 6 -0.000004525 -0.000008189 -0.000005694 3 1 0.000003877 0.000002608 -0.000000594 4 1 -0.000003721 -0.000001146 -0.000002740 5 1 0.000002336 0.000004136 0.000004301 6 8 -0.000019874 -0.000040322 -0.000008882 7 6 0.000030676 0.000035052 -0.000004147 8 6 -0.000019284 -0.000000876 0.000025880 9 6 0.000010264 -0.000018917 0.000023099 10 6 -0.000019157 0.000014504 -0.000017382 11 6 0.000001940 -0.000010883 0.000005019 12 6 0.000004343 0.000002970 0.000001851 13 6 0.000008271 -0.000000370 -0.000005926 14 1 -0.000002305 0.000001942 -0.000003552 15 1 -0.000001642 -0.000001317 -0.000000278 16 1 0.000001596 0.000003575 -0.000004754 17 1 0.000006288 -0.000002747 0.000006877 18 7 -0.000007829 -0.000023945 -0.000020427 19 8 0.000016715 0.000003601 -0.000015505 20 8 -0.000016407 0.000026514 0.000006679 21 8 -0.000011373 -0.000002924 0.000004719 22 1 -0.000008765 -0.000001635 0.000002239 23 1 0.000000790 -0.000006034 0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040322 RMS 0.000013283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029657 RMS 0.000008517 Search for a local minimum. Step number 13 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -3.93D-07 DEPred=-3.83D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.00D-03 DXMaxT set to 1.50D-01 ITU= 0 1 1 1 -1 1 0 -1 -1 -1 0 1 0 Eigenvalues --- 0.00201 0.00526 0.00863 0.00944 0.01451 Eigenvalues --- 0.01673 0.02091 0.02118 0.02156 0.02206 Eigenvalues --- 0.02219 0.02223 0.02382 0.03257 0.05346 Eigenvalues --- 0.05586 0.05666 0.05796 0.06276 0.11035 Eigenvalues --- 0.11258 0.13499 0.15112 0.15926 0.15991 Eigenvalues --- 0.16000 0.16002 0.16011 0.16029 0.21730 Eigenvalues --- 0.21979 0.22288 0.23469 0.24660 0.24706 Eigenvalues --- 0.24939 0.25177 0.25988 0.28658 0.30678 Eigenvalues --- 0.31192 0.33215 0.34063 0.34160 0.34173 Eigenvalues --- 0.34228 0.34306 0.35275 0.35301 0.35681 Eigenvalues --- 0.35764 0.37673 0.38203 0.41930 0.43848 Eigenvalues --- 0.46092 0.46278 0.47184 0.47394 0.56823 Eigenvalues --- 0.78764 0.80999 0.92796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-9.53763138D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28552 -0.30834 0.02568 -0.00159 -0.00128 Iteration 1 RMS(Cart)= 0.00093170 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86513 -0.00001 -0.00001 -0.00001 -0.00002 2.86510 R2 2.74038 0.00002 0.00000 0.00006 0.00006 2.74044 R3 2.06722 0.00000 -0.00001 0.00000 -0.00000 2.06722 R4 2.06866 -0.00000 -0.00000 -0.00000 -0.00001 2.06866 R5 2.07001 0.00000 -0.00000 0.00001 0.00001 2.07002 R6 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06876 R7 2.06787 -0.00000 -0.00000 -0.00000 -0.00000 2.06786 R8 2.53416 -0.00002 -0.00002 -0.00004 -0.00006 2.53410 R9 2.84082 0.00002 0.00003 0.00007 0.00010 2.84092 R10 2.29059 -0.00001 -0.00001 -0.00001 -0.00002 2.29057 R11 2.64911 0.00000 -0.00001 -0.00001 -0.00002 2.64910 R12 2.64235 0.00001 0.00002 0.00001 0.00003 2.64238 R13 2.63114 0.00001 0.00005 0.00001 0.00006 2.63120 R14 2.78501 -0.00003 -0.00004 -0.00006 -0.00009 2.78492 R15 2.63372 -0.00000 0.00000 -0.00003 -0.00002 2.63369 R16 2.04759 -0.00000 -0.00002 0.00001 -0.00001 2.04758 R17 2.63725 -0.00000 -0.00000 0.00001 0.00000 2.63725 R18 2.05173 0.00000 0.00000 0.00000 0.00000 2.05173 R19 2.63587 -0.00000 -0.00000 -0.00000 -0.00001 2.63586 R20 2.05219 -0.00000 0.00000 -0.00000 0.00000 2.05219 R21 2.05047 -0.00000 0.00000 -0.00000 -0.00000 2.05047 R22 2.32268 0.00000 -0.00003 0.00003 0.00000 2.32268 R23 2.32419 0.00003 0.00003 0.00003 0.00006 2.32425 A1 1.87251 0.00000 -0.00001 0.00003 0.00001 1.87252 A2 1.95853 0.00000 0.00003 0.00001 0.00004 1.95857 A3 1.96191 -0.00000 -0.00000 -0.00002 -0.00003 1.96188 A4 1.89033 -0.00000 -0.00003 -0.00002 -0.00005 1.89028 A5 1.89416 0.00000 -0.00000 0.00001 0.00000 1.89416 A6 1.88435 0.00000 0.00002 -0.00000 0.00002 1.88437 A7 1.91459 -0.00000 -0.00003 0.00001 -0.00002 1.91457 A8 1.93831 -0.00001 -0.00001 -0.00006 -0.00006 1.93825 A9 1.93157 0.00001 0.00004 0.00006 0.00011 1.93168 A10 1.89104 0.00000 -0.00000 -0.00001 -0.00001 1.89103 A11 1.89325 -0.00000 -0.00000 0.00001 0.00001 1.89326 A12 1.89400 -0.00000 -0.00000 -0.00002 -0.00002 1.89397 A13 2.02490 0.00001 0.00001 0.00002 0.00003 2.02493 A14 1.94991 0.00001 -0.00010 0.00012 0.00002 1.94993 A15 2.18143 -0.00000 0.00010 -0.00006 0.00005 2.18148 A16 2.14893 -0.00001 -0.00003 -0.00004 -0.00007 2.14887 A17 2.18401 0.00003 0.00002 0.00014 0.00016 2.18417 A18 2.04298 -0.00003 -0.00003 -0.00011 -0.00014 2.04284 A19 2.05547 -0.00000 0.00001 -0.00003 -0.00002 2.05545 A20 2.12765 0.00000 -0.00003 0.00002 -0.00000 2.12764 A21 2.11381 -0.00000 -0.00007 0.00002 -0.00005 2.11376 A22 2.03948 0.00000 0.00008 -0.00002 0.00006 2.03954 A23 2.08199 -0.00000 0.00002 -0.00000 0.00002 2.08201 A24 2.07733 -0.00001 -0.00006 -0.00005 -0.00011 2.07722 A25 2.12370 0.00001 0.00004 0.00005 0.00010 2.12379 A26 2.09238 0.00000 -0.00000 -0.00001 -0.00002 2.09236 A27 2.08845 0.00001 0.00002 0.00002 0.00005 2.08850 A28 2.10227 -0.00001 -0.00002 -0.00001 -0.00002 2.10225 A29 2.09659 0.00000 -0.00000 0.00001 0.00001 2.09660 A30 2.09723 -0.00000 0.00001 -0.00001 -0.00000 2.09722 A31 2.08936 0.00000 -0.00001 -0.00000 -0.00001 2.08935 A32 2.11175 0.00000 0.00001 0.00001 0.00002 2.11176 A33 2.06286 0.00000 0.00005 0.00001 0.00006 2.06292 A34 2.10855 -0.00001 -0.00006 -0.00002 -0.00007 2.10848 A35 2.05132 -0.00002 -0.00009 0.00003 -0.00006 2.05126 A36 2.04762 -0.00001 0.00005 -0.00003 0.00001 2.04763 A37 2.18343 0.00003 0.00004 0.00001 0.00005 2.18348 D1 3.13760 0.00000 0.00016 0.00030 0.00047 3.13806 D2 -1.05566 0.00000 0.00014 0.00027 0.00040 -1.05525 D3 1.04917 -0.00000 0.00016 0.00025 0.00041 1.04957 D4 1.06333 0.00000 0.00019 0.00031 0.00050 1.06383 D5 -3.12992 0.00000 0.00017 0.00027 0.00044 -3.12948 D6 -1.02510 0.00000 0.00019 0.00025 0.00044 -1.02466 D7 -1.06465 0.00000 0.00015 0.00031 0.00046 -1.06419 D8 1.02528 0.00000 0.00012 0.00028 0.00040 1.02568 D9 3.13010 0.00000 0.00014 0.00026 0.00040 3.13051 D10 -3.05461 -0.00001 -0.00027 -0.00107 -0.00135 -3.05596 D11 -0.93689 -0.00001 -0.00027 -0.00106 -0.00132 -0.93822 D12 1.10463 -0.00001 -0.00026 -0.00107 -0.00133 1.10330 D13 3.08534 0.00001 0.00028 0.00025 0.00053 3.08588 D14 -0.13632 0.00001 -0.00002 0.00054 0.00051 -0.13581 D15 -0.79029 -0.00000 -0.00068 0.00044 -0.00023 -0.79052 D16 2.30944 -0.00000 -0.00076 0.00051 -0.00025 2.30919 D17 2.42963 -0.00000 -0.00038 0.00016 -0.00022 2.42941 D18 -0.75383 -0.00000 -0.00047 0.00023 -0.00024 -0.75407 D19 3.06251 -0.00000 0.00014 -0.00021 -0.00007 3.06244 D20 -0.15339 -0.00000 -0.00013 0.00023 0.00010 -0.15329 D21 -0.03695 -0.00000 0.00022 -0.00027 -0.00005 -0.03700 D22 3.03033 -0.00000 -0.00004 0.00017 0.00012 3.03046 D23 -3.07915 -0.00000 -0.00002 0.00003 0.00001 -3.07914 D24 0.05451 -0.00000 0.00001 0.00001 0.00002 0.05453 D25 0.02375 0.00000 -0.00010 0.00009 -0.00000 0.02375 D26 -3.12577 0.00000 -0.00007 0.00007 0.00001 -3.12577 D27 0.02414 0.00000 -0.00020 0.00029 0.00009 0.02424 D28 -3.13675 0.00000 -0.00017 0.00020 0.00003 -3.13673 D29 -3.04615 0.00000 0.00006 -0.00013 -0.00007 -3.04622 D30 0.07614 -0.00000 0.00009 -0.00022 -0.00014 0.07601 D31 -0.55635 0.00001 0.00010 -0.00006 0.00004 -0.55631 D32 2.62647 -0.00001 0.00022 -0.00033 -0.00011 2.62636 D33 2.51454 0.00001 -0.00016 0.00036 0.00020 2.51474 D34 -0.58582 -0.00001 -0.00004 0.00009 0.00005 -0.58577 D35 0.00257 -0.00000 0.00005 -0.00013 -0.00008 0.00249 D36 3.13044 -0.00000 0.00013 -0.00009 0.00004 3.13048 D37 -3.11919 -0.00000 0.00002 -0.00003 -0.00001 -3.11920 D38 0.00869 0.00000 0.00011 0.00001 0.00011 0.00880 D39 -0.01524 0.00000 0.00007 -0.00004 0.00003 -0.01520 D40 3.13045 0.00000 -0.00001 0.00002 0.00001 3.13047 D41 3.14019 -0.00000 -0.00001 -0.00008 -0.00009 3.14010 D42 0.00269 -0.00000 -0.00009 -0.00002 -0.00011 0.00258 D43 0.00169 -0.00000 -0.00005 0.00006 0.00001 0.00170 D44 -3.13177 0.00000 -0.00008 0.00008 0.00000 -3.13176 D45 3.13920 0.00000 0.00003 -0.00000 0.00003 3.13923 D46 0.00575 0.00000 0.00000 0.00002 0.00002 0.00577 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002868 0.001800 NO RMS Displacement 0.000932 0.001200 YES Predicted change in Energy=-4.768440D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166247 -0.108901 0.070393 2 6 0 -0.270536 0.628710 1.390906 3 1 0 0.672462 0.536748 1.940643 4 1 0 -0.474546 1.692488 1.232128 5 1 0 -1.072647 0.209003 2.005627 6 8 0 -1.438436 0.041997 -0.609157 7 6 0 -1.574594 -0.633384 -1.759620 8 6 0 -2.951377 -0.470337 -2.340948 9 6 0 -4.148864 -0.565401 -1.618352 10 6 0 -5.385202 -0.311052 -2.206126 11 6 0 -5.441902 0.020372 -3.558648 12 6 0 -4.266158 0.090776 -4.307174 13 6 0 -3.034099 -0.152025 -3.700010 14 1 0 -2.112423 -0.091367 -4.269387 15 1 0 -4.305999 0.338477 -5.363767 16 1 0 -6.403624 0.209747 -4.025591 17 1 0 -6.281165 -0.394049 -1.602465 18 7 0 -4.159572 -1.031006 -0.220164 19 8 0 -3.310505 -1.855946 0.110402 20 8 0 -5.046257 -0.596058 0.512883 21 8 0 -0.684782 -1.233792 -2.322622 22 1 0 0.025551 -1.177142 0.207312 23 1 0 0.621761 0.295953 -0.572626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516147 0.000000 3 H 2.148984 1.095405 0.000000 4 H 2.165567 1.094739 1.775769 0.000000 5 H 2.160499 1.094266 1.776807 1.776726 0.000000 6 O 1.450180 2.389241 3.346961 2.653966 2.645522 7 C 2.368010 3.635830 4.484464 3.945927 3.890842 8 C 3.701641 4.724568 5.698986 4.855859 4.783705 9 C 4.349884 5.052025 6.093140 5.169517 4.816226 10 C 5.697446 6.323100 7.389840 6.320625 6.050409 11 C 6.404623 7.184093 8.239799 7.100854 7.077226 12 C 6.001020 6.980149 7.976470 6.901135 7.075588 13 C 4.737338 5.845019 6.784538 5.854871 6.044164 14 H 4.756217 5.995830 6.834807 6.010944 6.367665 15 H 6.846005 7.873678 8.841877 7.747206 8.048559 16 H 7.468835 8.193213 9.261418 8.062016 8.049528 17 H 6.346022 6.792199 7.859575 6.790094 6.364798 18 N 4.108692 4.524909 5.520461 4.806869 4.002608 19 O 3.597239 4.129723 4.993875 4.678923 3.586628 20 O 4.924188 5.007843 6.002124 5.162878 4.320415 21 O 2.694583 4.175021 4.811689 4.609073 4.578846 22 H 1.093926 2.179372 2.521973 3.087899 2.522177 23 H 1.094685 2.182287 2.525287 2.531666 3.086417 6 7 8 9 10 6 O 0.000000 7 C 1.340986 0.000000 8 C 2.355966 1.503349 0.000000 9 C 2.955305 2.579040 1.401841 0.000000 10 C 4.272226 3.850195 2.442755 1.392373 0.000000 11 C 4.972697 4.315087 2.815370 2.404127 1.393691 12 C 4.655505 3.776104 2.430956 2.770215 2.414152 13 C 3.483842 2.475272 1.398290 2.397265 2.790101 14 H 3.724155 2.623352 2.136899 3.376357 3.875099 15 H 5.560318 4.625469 3.409783 3.856141 3.399598 16 H 6.029367 5.400466 3.901096 3.388156 2.149156 17 H 4.962744 4.715273 3.411550 2.139234 1.083534 18 N 2.950802 3.034822 2.504359 1.473714 2.442242 19 O 2.761267 2.829316 2.838662 2.314507 3.472371 20 O 3.831770 4.149471 3.542411 2.312664 2.754835 21 O 2.265302 1.212116 2.391788 3.597583 4.791551 22 H 2.072723 2.593253 3.981871 4.597066 5.987574 23 H 2.076112 2.663944 4.059738 4.959268 6.254629 11 12 13 14 15 11 C 0.000000 12 C 1.395572 0.000000 13 C 2.418103 1.394837 0.000000 14 H 3.406327 2.161754 1.085061 0.000000 15 H 2.156368 1.085970 2.150909 2.488817 0.000000 16 H 1.085729 2.159214 3.404495 4.308656 2.491449 17 H 2.168585 3.407457 3.873204 4.958074 4.311064 18 N 3.727633 4.239506 3.761466 4.633568 5.324808 19 O 4.639542 4.921176 4.183178 4.871518 5.981056 20 O 4.136893 4.930846 4.689819 5.633134 5.996361 21 O 5.072561 4.303392 2.930308 2.670803 4.983353 22 H 6.746076 6.356648 5.067493 5.078452 7.217780 23 H 6.764635 6.154730 4.831824 4.614307 6.873112 16 17 18 19 20 16 H 0.000000 17 H 2.500221 0.000000 18 N 4.588738 2.611059 0.000000 19 O 5.562455 3.727717 1.229111 0.000000 20 O 4.805154 2.457743 1.229938 2.182233 0.000000 21 O 6.139142 5.704673 4.066401 3.633332 5.241112 22 H 7.821459 6.607813 4.209435 3.405795 5.114125 23 H 7.828566 7.013349 4.974555 4.534304 5.839559 21 22 23 21 O 0.000000 22 H 2.628374 0.000000 23 H 2.666395 1.770249 0.000000 Stoichiometry C9H9NO4 Framework group C1[X(C9H9NO4)] Deg. of freedom 63 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 -3.031723 -0.624678 0.183585 2 6 0 -3.794375 0.380208 1.024577 3 1 0 -4.871406 0.231522 0.891128 4 1 0 -3.559316 0.262578 2.087292 5 1 0 -3.545711 1.402805 0.724775 6 8 0 -1.618220 -0.378984 0.394933 7 6 0 -0.776240 -1.109777 -0.350221 8 6 0 0.656897 -0.724346 -0.110184 9 6 0 1.138767 0.590433 -0.044475 10 6 0 2.464550 0.873262 0.273345 11 6 0 3.349181 -0.178247 0.506004 12 6 0 2.901041 -1.496826 0.415779 13 6 0 1.566183 -1.763275 0.111261 14 1 0 1.203857 -2.784050 0.047269 15 1 0 3.588894 -2.319756 0.586006 16 1 0 4.386763 0.035183 0.744080 17 1 0 2.785852 1.907204 0.315450 18 7 0 0.280963 1.734495 -0.401021 19 8 0 -0.569437 1.557633 -1.270650 20 8 0 0.502567 2.804032 0.164425 21 8 0 -1.103228 -2.030529 -1.067521 22 1 0 -3.243471 -0.515910 -0.884125 23 1 0 -3.251339 -1.658773 0.467756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0531606 0.5550861 0.4091839 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 892.0339459400 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 228 RedAO= T EigKep= 3.82D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/556321/Gau-4069.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000127 0.000021 0.000137 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) = -703.935337025 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011580 0.000018014 -0.000004578 2 6 -0.000001063 -0.000002969 -0.000002084 3 1 -0.000000100 0.000001272 -0.000000030 4 1 -0.000001360 0.000000146 -0.000001063 5 1 0.000000590 0.000001342 0.000002034 6 8 -0.000008666 -0.000021708 0.000011759 7 6 -0.000012336 0.000019253 -0.000008886 8 6 0.000002982 0.000004341 0.000004528 9 6 0.000002502 -0.000000077 0.000001686 10 6 0.000002460 -0.000002487 0.000004195 11 6 0.000000571 -0.000001571 0.000004289 12 6 0.000004725 0.000000321 0.000001939 13 6 0.000001454 -0.000001452 -0.000007435 14 1 0.000000941 -0.000000092 0.000002620 15 1 -0.000001718 -0.000000092 0.000000060 16 1 0.000000362 -0.000001136 -0.000001471 17 1 -0.000002791 0.000001409 0.000001515 18 7 -0.000017602 -0.000004507 0.000001364 19 8 0.000005995 0.000003169 -0.000002660 20 8 0.000009203 0.000001815 -0.000011429 21 8 0.000007613 -0.000004732 0.000000506 22 1 -0.000004390 -0.000003443 0.000003993 23 1 -0.000000954 -0.000006815 -0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021708 RMS 0.000006360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012671 RMS 0.000003600 Search for a local minimum. Step number 14 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -7.35D-08 DEPred=-4.77D-08 R= 1.54D+00 Trust test= 1.54D+00 RLast= 2.85D-03 DXMaxT set to 1.50D-01 ITU= 0 0 1 1 1 -1 1 0 -1 -1 -1 0 1 0 Eigenvalues --- 0.00195 0.00368 0.00622 0.00873 0.01476 Eigenvalues --- 0.01671 0.02087 0.02114 0.02159 0.02207 Eigenvalues --- 0.02220 0.02247 0.02388 0.03234 0.05348 Eigenvalues --- 0.05582 0.05666 0.05796 0.06353 0.10869 Eigenvalues --- 0.11251 0.13570 0.15701 0.15897 0.15938 Eigenvalues --- 0.16000 0.16003 0.16016 0.16072 0.21918 Eigenvalues --- 0.21980 0.22530 0.24026 0.24613 0.24849 Eigenvalues --- 0.25072 0.25129 0.27966 0.28695 0.30671 Eigenvalues --- 0.31243 0.33382 0.34070 0.34163 0.34176 Eigenvalues --- 0.34223 0.34306 0.35275 0.35302 0.35683 Eigenvalues --- 0.35949 0.37948 0.38274 0.42053 0.44580 Eigenvalues --- 0.46112 0.46338 0.47379 0.48044 0.56870 Eigenvalues --- 0.79496 0.83526 0.93291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-7.71572731D-08. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.28111 -1.11416 -0.19558 0.01758 0.01105 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00131361 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86510 -0.00000 -0.00004 0.00001 -0.00002 2.86508 R2 2.74044 0.00000 0.00007 -0.00003 0.00004 2.74049 R3 2.06722 0.00000 -0.00001 0.00002 0.00001 2.06723 R4 2.06866 -0.00000 -0.00001 -0.00000 -0.00002 2.06864 R5 2.07002 -0.00000 0.00001 -0.00001 0.00000 2.07002 R6 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 R7 2.06786 -0.00000 -0.00001 0.00000 -0.00000 2.06786 R8 2.53410 -0.00000 -0.00009 0.00004 -0.00005 2.53405 R9 2.84092 -0.00001 0.00015 -0.00011 0.00004 2.84096 R10 2.29057 0.00001 -0.00002 0.00002 -0.00001 2.29056 R11 2.64910 -0.00000 0.00002 -0.00004 -0.00002 2.64908 R12 2.64238 0.00000 0.00007 -0.00004 0.00002 2.64241 R13 2.63120 -0.00001 0.00009 -0.00006 0.00003 2.63123 R14 2.78492 -0.00001 -0.00018 0.00009 -0.00010 2.78482 R15 2.63369 -0.00000 -0.00002 -0.00000 -0.00003 2.63367 R16 2.04758 0.00000 -0.00002 0.00002 0.00000 2.04758 R17 2.63725 0.00000 -0.00001 0.00002 0.00001 2.63726 R18 2.05173 0.00000 0.00000 -0.00000 0.00000 2.05173 R19 2.63586 -0.00000 -0.00002 0.00001 -0.00001 2.63585 R20 2.05219 -0.00000 0.00000 -0.00000 0.00000 2.05219 R21 2.05047 -0.00000 -0.00000 0.00000 -0.00000 2.05047 R22 2.32268 0.00000 -0.00005 0.00005 0.00001 2.32269 R23 2.32425 -0.00001 0.00006 -0.00003 0.00003 2.32428 A1 1.87252 0.00000 -0.00000 0.00001 0.00000 1.87252 A2 1.95857 0.00000 0.00007 -0.00004 0.00003 1.95860 A3 1.96188 0.00000 -0.00002 0.00003 0.00001 1.96189 A4 1.89028 -0.00000 -0.00009 0.00001 -0.00007 1.89020 A5 1.89416 -0.00000 0.00000 0.00001 0.00001 1.89417 A6 1.88437 -0.00000 0.00003 -0.00001 0.00002 1.88439 A7 1.91457 0.00000 -0.00005 0.00003 -0.00002 1.91455 A8 1.93825 -0.00000 -0.00008 0.00002 -0.00007 1.93818 A9 1.93168 0.00000 0.00016 -0.00004 0.00011 1.93179 A10 1.89103 0.00000 -0.00001 -0.00000 -0.00001 1.89103 A11 1.89326 -0.00000 0.00001 -0.00001 -0.00000 1.89325 A12 1.89397 -0.00000 -0.00003 0.00001 -0.00002 1.89395 A13 2.02493 -0.00000 0.00007 -0.00009 -0.00001 2.02492 A14 1.94993 0.00001 0.00004 -0.00001 0.00002 1.94995 A15 2.18148 -0.00001 0.00006 -0.00004 0.00002 2.18149 A16 2.14887 0.00000 -0.00012 0.00007 -0.00004 2.14882 A17 2.18417 -0.00000 0.00029 -0.00018 0.00010 2.18428 A18 2.04284 0.00000 -0.00023 0.00013 -0.00010 2.04274 A19 2.05545 0.00000 -0.00005 0.00005 -0.00000 2.05545 A20 2.12764 0.00000 -0.00001 0.00002 0.00001 2.12765 A21 2.11376 -0.00000 -0.00001 -0.00004 -0.00004 2.11372 A22 2.03954 -0.00000 0.00002 0.00002 0.00004 2.03958 A23 2.08201 -0.00000 0.00003 -0.00003 -0.00001 2.08200 A24 2.07722 0.00000 -0.00016 0.00009 -0.00007 2.07714 A25 2.12379 0.00000 0.00013 -0.00005 0.00008 2.12387 A26 2.09236 0.00000 -0.00002 0.00002 -0.00000 2.09236 A27 2.08850 0.00000 0.00007 -0.00004 0.00003 2.08853 A28 2.10225 -0.00000 -0.00005 0.00002 -0.00003 2.10222 A29 2.09660 0.00000 0.00001 0.00000 0.00001 2.09661 A30 2.09722 -0.00000 -0.00001 -0.00001 -0.00002 2.09721 A31 2.08935 0.00000 -0.00000 0.00000 0.00000 2.08936 A32 2.11176 -0.00000 0.00004 -0.00005 -0.00001 2.11175 A33 2.06292 -0.00000 0.00007 -0.00003 0.00004 2.06296 A34 2.10848 0.00000 -0.00011 0.00008 -0.00003 2.10845 A35 2.05126 -0.00000 -0.00017 0.00014 -0.00004 2.05123 A36 2.04763 -0.00001 -0.00004 0.00003 -0.00001 2.04763 A37 2.18348 0.00001 0.00022 -0.00017 0.00005 2.18352 D1 3.13806 0.00000 0.00066 -0.00021 0.00045 3.13851 D2 -1.05525 -0.00000 0.00057 -0.00018 0.00038 -1.05487 D3 1.04957 -0.00000 0.00058 -0.00018 0.00039 1.04996 D4 1.06383 0.00000 0.00073 -0.00020 0.00052 1.06435 D5 -3.12948 0.00000 0.00064 -0.00018 0.00045 -3.12903 D6 -1.02466 0.00000 0.00064 -0.00018 0.00046 -1.02419 D7 -1.06419 0.00000 0.00065 -0.00018 0.00047 -1.06372 D8 1.02568 0.00000 0.00056 -0.00015 0.00040 1.02608 D9 3.13051 0.00000 0.00056 -0.00015 0.00041 3.13092 D10 -3.05596 -0.00001 -0.00186 -0.00028 -0.00214 -3.05810 D11 -0.93822 -0.00001 -0.00182 -0.00032 -0.00214 -0.94036 D12 1.10330 -0.00001 -0.00183 -0.00033 -0.00216 1.10114 D13 3.08588 0.00000 0.00088 -0.00033 0.00055 3.08643 D14 -0.13581 0.00001 0.00062 -0.00011 0.00051 -0.13530 D15 -0.79052 0.00000 -0.00039 0.00014 -0.00025 -0.79077 D16 2.30919 0.00000 -0.00036 0.00019 -0.00017 2.30901 D17 2.42941 -0.00000 -0.00014 -0.00007 -0.00021 2.42920 D18 -0.75407 0.00000 -0.00011 -0.00002 -0.00013 -0.75420 D19 3.06244 0.00000 0.00000 0.00005 0.00005 3.06248 D20 -0.15329 0.00000 0.00008 -0.00000 0.00007 -0.15322 D21 -0.03700 -0.00000 -0.00002 -0.00000 -0.00002 -0.03702 D22 3.03046 -0.00000 0.00006 -0.00005 0.00000 3.03046 D23 -3.07914 -0.00000 -0.00004 -0.00001 -0.00005 -3.07919 D24 0.05453 -0.00000 -0.00005 0.00001 -0.00004 0.05449 D25 0.02375 0.00000 -0.00001 0.00003 0.00002 0.02377 D26 -3.12577 0.00000 -0.00002 0.00005 0.00003 -3.12574 D27 0.02424 0.00000 0.00009 -0.00006 0.00003 0.02427 D28 -3.13673 0.00000 -0.00001 0.00002 0.00001 -3.13671 D29 -3.04622 0.00000 0.00002 -0.00001 0.00001 -3.04621 D30 0.07601 0.00000 -0.00008 0.00007 -0.00001 0.07600 D31 -0.55631 0.00001 0.00006 0.00001 0.00008 -0.55624 D32 2.62636 -0.00000 -0.00014 0.00012 -0.00003 2.62633 D33 2.51474 0.00001 0.00014 -0.00004 0.00010 2.51484 D34 -0.58577 -0.00000 -0.00007 0.00007 -0.00000 -0.58577 D35 0.00249 -0.00000 -0.00013 0.00009 -0.00004 0.00246 D36 3.13048 -0.00000 0.00010 -0.00007 0.00003 3.13051 D37 -3.11920 -0.00000 -0.00003 0.00001 -0.00002 -3.11922 D38 0.00880 -0.00000 0.00020 -0.00015 0.00004 0.00884 D39 -0.01520 0.00000 0.00010 -0.00007 0.00003 -0.01517 D40 3.13047 0.00000 0.00003 -0.00005 -0.00002 3.13045 D41 3.14010 0.00000 -0.00013 0.00010 -0.00003 3.14007 D42 0.00258 -0.00000 -0.00019 0.00011 -0.00008 0.00250 D43 0.00170 -0.00000 -0.00003 0.00001 -0.00003 0.00167 D44 -3.13176 -0.00000 -0.00002 -0.00002 -0.00003 -3.13180 D45 3.13923 0.00000 0.00003 -0.00001 0.00002 3.13926 D46 0.00577 0.00000 0.00005 -0.00003 0.00002 0.00579 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004545 0.001800 NO RMS Displacement 0.001314 0.001200 NO Predicted change in Energy=-3.798405D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166425 -0.109606 0.070842 2 6 0 -0.269754 0.629936 1.390336 3 1 0 0.673570 0.538565 1.939615 4 1 0 -0.473576 1.693527 1.230066 5 1 0 -1.071588 0.211408 2.006219 6 8 0 -1.438808 0.041088 -0.608436 7 6 0 -1.574864 -0.633814 -1.759162 8 6 0 -2.951580 -0.470470 -2.340627 9 6 0 -4.149250 -0.566008 -1.618417 10 6 0 -5.385461 -0.311389 -2.206377 11 6 0 -5.441819 0.020765 -3.558721 12 6 0 -4.265869 0.091664 -4.306889 13 6 0 -3.033957 -0.151412 -3.699547 14 1 0 -2.112158 -0.090395 -4.268685 15 1 0 -4.305458 0.339923 -5.363361 16 1 0 -6.403409 0.210385 -4.025839 17 1 0 -6.281535 -0.394785 -1.602932 18 7 0 -4.160244 -1.032371 -0.220538 19 8 0 -3.311117 -1.857367 0.109747 20 8 0 -5.047130 -0.597868 0.512556 21 8 0 -0.685025 -1.234019 -2.322330 22 1 0 0.024719 -1.177789 0.209172 23 1 0 0.621576 0.293842 -0.573054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516134 0.000000 3 H 2.148960 1.095408 0.000000 4 H 2.165509 1.094741 1.775766 0.000000 5 H 2.160569 1.094265 1.776808 1.776713 0.000000 6 O 1.450202 2.389251 3.346968 2.653736 2.645805 7 C 2.367998 3.635893 4.484516 3.945230 3.891759 8 C 3.701688 4.724740 5.699153 4.855227 4.784810 9 C 4.350263 5.053054 6.094199 5.170099 4.818129 10 C 5.697788 6.323994 7.390774 6.321032 6.052172 11 C 6.404726 7.184324 8.240013 7.100285 7.078406 12 C 6.000873 6.979759 7.976001 6.899661 7.076236 13 C 4.737122 5.844504 6.783950 5.853241 6.044692 14 H 4.755811 5.994818 6.833657 6.008626 6.367754 15 H 6.845745 7.872955 8.841020 7.745246 8.048922 16 H 7.468946 8.193454 9.261640 8.061461 8.050717 17 H 6.346450 6.793469 7.860934 6.791120 6.366867 18 N 4.109378 4.527039 5.522668 4.808980 4.005650 19 O 3.597954 4.132368 4.996663 4.681410 3.590533 20 O 4.924916 5.010122 6.004531 5.165531 4.323297 21 O 2.694536 4.175004 4.811654 4.608118 4.579851 22 H 1.093931 2.179387 2.522164 3.087876 2.522130 23 H 1.094677 2.182276 2.525094 2.531742 3.086463 6 7 8 9 10 6 O 0.000000 7 C 1.340960 0.000000 8 C 2.355983 1.503372 0.000000 9 C 2.955524 2.579121 1.401830 0.000000 10 C 4.272438 3.850274 2.442767 1.392389 0.000000 11 C 4.972795 4.315116 2.815378 2.404125 1.393677 12 C 4.655468 3.776074 2.430954 2.770201 2.414144 13 C 3.483751 2.475229 1.398302 2.397263 2.790111 14 H 3.723991 2.623298 2.136936 3.376369 3.875108 15 H 5.560242 4.625424 3.409786 3.856127 3.399583 16 H 6.029474 5.400494 3.901106 3.388171 2.149164 17 H 4.962964 4.715325 3.411528 2.139205 1.083535 18 N 2.951100 3.034864 2.504272 1.473662 2.442239 19 O 2.761424 2.829219 2.838500 2.314438 3.472374 20 O 3.832085 4.149533 3.542345 2.312628 2.754838 21 O 2.265285 1.212113 2.391780 3.597581 4.791534 22 H 2.072693 2.594015 3.982478 4.597431 5.987953 23 H 2.076131 2.663034 4.059055 4.959123 6.254482 11 12 13 14 15 11 C 0.000000 12 C 1.395579 0.000000 13 C 2.418114 1.394832 0.000000 14 H 3.406325 2.161730 1.085060 0.000000 15 H 2.156364 1.085971 2.150906 2.488785 0.000000 16 H 1.085730 2.159203 3.404492 4.308628 2.491414 17 H 2.168620 3.407480 3.873214 4.958084 4.311090 18 N 3.727599 4.239443 3.761398 4.633515 5.324744 19 O 4.639496 4.921072 4.183040 4.871382 5.980945 20 O 4.136880 4.930808 4.689776 5.633103 5.996326 21 O 5.072498 4.303296 2.930230 2.670746 4.983241 22 H 6.746598 6.357316 5.068238 5.079357 7.218518 23 H 6.764136 6.153821 4.830749 4.612876 6.872032 16 17 18 19 20 16 H 0.000000 17 H 2.500312 0.000000 18 N 4.588741 2.611017 0.000000 19 O 5.562458 3.727707 1.229114 0.000000 20 O 4.805183 2.457700 1.229954 2.182277 0.000000 21 O 6.139068 5.704627 4.066367 3.633170 5.241109 22 H 7.821967 6.607999 4.209478 3.405806 5.113903 23 H 7.828097 7.013401 4.974827 4.534313 5.840199 21 22 23 21 O 0.000000 22 H 2.629715 0.000000 23 H 2.664870 1.770258 0.000000 Stoichiometry C9H9NO4 Framework group C1[X(C9H9NO4)] Deg. of freedom 63 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 -3.032140 -0.623649 0.182894 2 6 0 -3.794690 0.379345 1.026210 3 1 0 -4.871739 0.230382 0.893200 4 1 0 -3.558868 0.259800 2.088545 5 1 0 -3.546737 1.402643 0.728225 6 8 0 -1.618590 -0.378079 0.394217 7 6 0 -0.776720 -1.108985 -0.350905 8 6 0 0.656542 -0.724235 -0.110370 9 6 0 1.139140 0.590252 -0.044399 10 6 0 2.465006 0.872311 0.273826 11 6 0 3.348976 -0.179712 0.506596 12 6 0 2.900106 -1.498033 0.416122 13 6 0 1.565190 -1.763710 0.111207 14 1 0 1.202351 -2.784288 0.046999 15 1 0 3.587465 -2.321360 0.586424 16 1 0 4.386613 0.033074 0.745012 17 1 0 2.786801 1.906094 0.316113 18 7 0 0.282059 1.734758 -0.401047 19 8 0 -0.568255 1.558357 -1.270858 20 8 0 0.504071 2.804131 0.164586 21 8 0 -1.103863 -2.029416 -1.068541 22 1 0 -3.244236 -0.512729 -0.884532 23 1 0 -3.251432 -1.658365 0.465016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0529914 0.5549989 0.4091815 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 892.0154137011 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 228 RedAO= T EigKep= 3.82D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/556321/Gau-4069.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000166 0.000026 0.000161 Ang= -0.03 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) = -703.935337075 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004621 0.000010897 -0.000013777 2 6 0.000003288 0.000002509 0.000001205 3 1 -0.000002750 -0.000000316 0.000001597 4 1 0.000000848 0.000000552 0.000000610 5 1 -0.000000833 -0.000000824 -0.000000387 6 8 0.000001926 -0.000004770 0.000026954 7 6 -0.000033496 0.000005772 -0.000013955 8 6 0.000018349 0.000002592 -0.000016083 9 6 0.000000448 0.000006894 -0.000016299 10 6 0.000013731 -0.000008862 0.000019062 11 6 0.000000403 0.000006045 -0.000002416 12 6 0.000000581 -0.000002897 0.000000962 13 6 -0.000006555 0.000000145 -0.000004071 14 1 0.000002740 -0.000001180 0.000005925 15 1 -0.000001043 0.000001243 0.000000351 16 1 -0.000000784 -0.000003769 0.000000853 17 1 -0.000006313 0.000003339 -0.000004824 18 7 -0.000017980 0.000007429 0.000018490 19 8 -0.000004541 0.000003961 0.000007338 20 8 0.000022176 -0.000014988 -0.000015182 21 8 0.000015132 -0.000004698 -0.000001659 22 1 0.000000434 -0.000003200 0.000005454 23 1 -0.000001140 -0.000005873 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033496 RMS 0.000009590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030201 RMS 0.000006127 Search for a local minimum. Step number 15 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -5.05D-08 DEPred=-3.80D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 4.06D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 1 1 1 -1 1 0 -1 -1 -1 0 1 0 Eigenvalues --- 0.00183 0.00248 0.00588 0.00871 0.01468 Eigenvalues --- 0.01681 0.02088 0.02115 0.02160 0.02207 Eigenvalues --- 0.02221 0.02246 0.02502 0.03227 0.05348 Eigenvalues --- 0.05595 0.05666 0.05813 0.06367 0.11007 Eigenvalues --- 0.11256 0.13585 0.15783 0.15910 0.15966 Eigenvalues --- 0.16001 0.16003 0.16018 0.16254 0.21897 Eigenvalues --- 0.21983 0.22350 0.24196 0.24642 0.24932 Eigenvalues --- 0.25123 0.25424 0.28381 0.28735 0.30745 Eigenvalues --- 0.31364 0.33162 0.34071 0.34145 0.34175 Eigenvalues --- 0.34216 0.34307 0.35275 0.35304 0.35683 Eigenvalues --- 0.35966 0.38071 0.40552 0.42916 0.44601 Eigenvalues --- 0.46136 0.46399 0.47381 0.47463 0.57592 Eigenvalues --- 0.79318 0.85761 0.93467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 RFO step: Lambda=-3.97859812D-08. 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 7 DidBck=F Rises=F RFO-DIIS coefs: 1.84317 -0.84317 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00108141 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86508 0.00000 -0.00002 0.00001 -0.00001 2.86507 R2 2.74049 -0.00001 0.00004 -0.00002 0.00001 2.74050 R3 2.06723 0.00000 0.00001 0.00001 0.00002 2.06725 R4 2.06864 -0.00000 -0.00001 -0.00000 -0.00002 2.06862 R5 2.07002 -0.00000 0.00000 -0.00000 -0.00000 2.07002 R6 2.06876 0.00000 0.00000 -0.00000 0.00000 2.06876 R7 2.06786 0.00000 -0.00000 0.00000 -0.00000 2.06786 R8 2.53405 0.00002 -0.00004 0.00004 -0.00000 2.53405 R9 2.84096 -0.00002 0.00004 -0.00006 -0.00002 2.84094 R10 2.29056 0.00001 -0.00000 0.00002 0.00001 2.29057 R11 2.64908 -0.00000 -0.00002 0.00001 -0.00001 2.64907 R12 2.64241 -0.00000 0.00002 -0.00001 0.00001 2.64242 R13 2.63123 -0.00001 0.00003 -0.00003 0.00000 2.63123 R14 2.78482 0.00001 -0.00008 0.00006 -0.00002 2.78480 R15 2.63367 0.00000 -0.00002 0.00002 -0.00001 2.63366 R16 2.04758 0.00000 0.00000 0.00000 0.00000 2.04759 R17 2.63726 0.00000 0.00001 -0.00001 0.00001 2.63727 R18 2.05173 -0.00000 0.00000 -0.00000 0.00000 2.05173 R19 2.63585 0.00000 -0.00001 0.00000 -0.00001 2.63585 R20 2.05219 -0.00000 0.00000 -0.00000 0.00000 2.05219 R21 2.05047 -0.00000 -0.00000 -0.00000 -0.00000 2.05046 R22 2.32269 -0.00000 0.00001 -0.00000 0.00000 2.32269 R23 2.32428 -0.00003 0.00003 -0.00003 -0.00001 2.32427 A1 1.87252 0.00000 0.00000 0.00001 0.00001 1.87253 A2 1.95860 -0.00000 0.00003 -0.00004 -0.00001 1.95859 A3 1.96189 0.00000 0.00001 0.00002 0.00003 1.96192 A4 1.89020 0.00000 -0.00006 0.00001 -0.00006 1.89015 A5 1.89417 0.00000 0.00001 0.00002 0.00003 1.89420 A6 1.88439 -0.00000 0.00001 -0.00001 0.00000 1.88439 A7 1.91455 0.00000 -0.00002 0.00002 0.00000 1.91455 A8 1.93818 0.00000 -0.00006 0.00002 -0.00003 1.93815 A9 1.93179 -0.00000 0.00010 -0.00004 0.00006 1.93185 A10 1.89103 -0.00000 -0.00001 0.00000 -0.00001 1.89102 A11 1.89325 -0.00000 -0.00000 -0.00001 -0.00001 1.89324 A12 1.89395 0.00000 -0.00002 0.00001 -0.00001 1.89394 A13 2.02492 -0.00001 -0.00001 -0.00001 -0.00002 2.02490 A14 1.94995 0.00000 0.00002 0.00001 0.00002 1.94997 A15 2.18149 -0.00001 0.00001 -0.00003 -0.00002 2.18148 A16 2.14882 0.00001 -0.00003 0.00002 -0.00001 2.14881 A17 2.18428 -0.00002 0.00009 -0.00009 -0.00000 2.18427 A18 2.04274 0.00002 -0.00008 0.00008 -0.00000 2.04274 A19 2.05545 0.00000 -0.00000 0.00001 0.00001 2.05545 A20 2.12765 0.00000 0.00001 -0.00000 0.00001 2.12766 A21 2.11372 0.00000 -0.00004 0.00004 0.00000 2.11372 A22 2.03958 -0.00001 0.00003 -0.00004 -0.00001 2.03957 A23 2.08200 -0.00000 -0.00001 -0.00001 -0.00001 2.08199 A24 2.07714 0.00001 -0.00006 0.00007 0.00000 2.07715 A25 2.12387 -0.00001 0.00007 -0.00006 0.00001 2.12388 A26 2.09236 0.00000 -0.00000 0.00001 0.00001 2.09236 A27 2.08853 -0.00000 0.00003 -0.00002 0.00001 2.08854 A28 2.10222 0.00000 -0.00002 0.00001 -0.00001 2.10220 A29 2.09661 -0.00000 0.00001 -0.00001 0.00000 2.09662 A30 2.09721 -0.00000 -0.00001 -0.00000 -0.00002 2.09719 A31 2.08936 0.00000 0.00000 0.00001 0.00001 2.08937 A32 2.11175 -0.00000 -0.00001 -0.00000 -0.00001 2.11174 A33 2.06296 -0.00000 0.00004 -0.00004 -0.00001 2.06295 A34 2.10845 0.00001 -0.00003 0.00005 0.00002 2.10847 A35 2.05123 0.00001 -0.00003 0.00002 -0.00001 2.05122 A36 2.04763 0.00000 -0.00000 -0.00000 -0.00001 2.04762 A37 2.18352 -0.00001 0.00004 -0.00002 0.00001 2.18354 D1 3.13851 -0.00000 0.00038 -0.00026 0.00012 3.13863 D2 -1.05487 -0.00000 0.00032 -0.00023 0.00009 -1.05478 D3 1.04996 -0.00000 0.00033 -0.00023 0.00010 1.05006 D4 1.06435 -0.00000 0.00044 -0.00025 0.00019 1.06455 D5 -3.12903 -0.00000 0.00038 -0.00022 0.00017 -3.12886 D6 -1.02419 -0.00000 0.00039 -0.00022 0.00017 -1.02403 D7 -1.06372 -0.00000 0.00039 -0.00021 0.00018 -1.06354 D8 1.02608 0.00000 0.00034 -0.00018 0.00015 1.02624 D9 3.13092 0.00000 0.00034 -0.00019 0.00016 3.13108 D10 -3.05810 -0.00000 -0.00181 -0.00017 -0.00198 -3.06008 D11 -0.94036 -0.00001 -0.00181 -0.00021 -0.00202 -0.94238 D12 1.10114 -0.00001 -0.00182 -0.00022 -0.00204 1.09910 D13 3.08643 -0.00000 0.00047 -0.00019 0.00028 3.08670 D14 -0.13530 0.00000 0.00043 -0.00017 0.00025 -0.13504 D15 -0.79077 0.00000 -0.00021 0.00021 0.00000 -0.79077 D16 2.30901 0.00001 -0.00015 0.00016 0.00001 2.30902 D17 2.42920 0.00000 -0.00017 0.00020 0.00003 2.42923 D18 -0.75420 0.00000 -0.00011 0.00014 0.00003 -0.75417 D19 3.06248 0.00000 0.00004 -0.00005 -0.00001 3.06248 D20 -0.15322 0.00000 0.00006 -0.00005 0.00002 -0.15320 D21 -0.03702 0.00000 -0.00002 0.00000 -0.00001 -0.03704 D22 3.03046 0.00000 0.00000 0.00001 0.00001 3.03047 D23 -3.07919 -0.00000 -0.00004 0.00003 -0.00001 -3.07920 D24 0.05449 -0.00000 -0.00004 0.00003 -0.00001 0.05448 D25 0.02377 -0.00000 0.00002 -0.00002 -0.00001 0.02376 D26 -3.12574 -0.00000 0.00002 -0.00003 -0.00001 -3.12575 D27 0.02427 -0.00000 0.00003 0.00000 0.00003 0.02429 D28 -3.13671 0.00000 0.00001 0.00003 0.00004 -3.13667 D29 -3.04621 -0.00000 0.00001 -0.00000 0.00000 -3.04620 D30 0.07600 -0.00000 -0.00001 0.00002 0.00001 0.07602 D31 -0.55624 0.00000 0.00006 -0.00007 -0.00000 -0.55624 D32 2.62633 0.00000 -0.00002 -0.00002 -0.00004 2.62629 D33 2.51484 0.00000 0.00008 -0.00006 0.00002 2.51486 D34 -0.58577 0.00000 -0.00000 -0.00001 -0.00002 -0.58579 D35 0.00246 0.00000 -0.00003 0.00001 -0.00002 0.00243 D36 3.13051 -0.00000 0.00002 -0.00004 -0.00002 3.13049 D37 -3.11922 -0.00000 -0.00002 -0.00002 -0.00003 -3.11925 D38 0.00884 -0.00000 0.00004 -0.00007 -0.00003 0.00881 D39 -0.01517 -0.00000 0.00003 -0.00002 0.00000 -0.01517 D40 3.13045 0.00000 -0.00001 0.00002 0.00001 3.13045 D41 3.14007 0.00000 -0.00003 0.00003 0.00000 3.14007 D42 0.00250 0.00000 -0.00007 0.00007 0.00000 0.00250 D43 0.00167 0.00000 -0.00002 0.00003 0.00001 0.00168 D44 -3.13180 0.00000 -0.00003 0.00004 0.00001 -3.13179 D45 3.13926 -0.00000 0.00002 -0.00001 0.00001 3.13927 D46 0.00579 -0.00000 0.00001 -0.00001 0.00001 0.00579 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004299 0.001800 NO RMS Displacement 0.001081 0.001200 YES Predicted change in Energy=-1.989305D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166696 -0.110297 0.071289 2 6 0 -0.269225 0.630952 1.389882 3 1 0 0.674218 0.539766 1.938988 4 1 0 -0.472500 1.694451 1.228302 5 1 0 -1.071096 0.213683 2.006569 6 8 0 -1.439151 0.040360 -0.607875 7 6 0 -1.575025 -0.634029 -1.758923 8 6 0 -2.951663 -0.470532 -2.340504 9 6 0 -4.149419 -0.566479 -1.618502 10 6 0 -5.385574 -0.311685 -2.206506 11 6 0 -5.441769 0.021037 -3.558714 12 6 0 -4.265722 0.092351 -4.306696 13 6 0 -3.033871 -0.150885 -3.699301 14 1 0 -2.111992 -0.089546 -4.268272 15 1 0 -4.305208 0.341063 -5.363065 16 1 0 -6.403304 0.210782 -4.025895 17 1 0 -6.281721 -0.395382 -1.603208 18 7 0 -4.160567 -1.033436 -0.220835 19 8 0 -3.311415 -1.858505 0.109206 20 8 0 -5.047564 -0.599283 0.512326 21 8 0 -0.685058 -1.233902 -2.322255 22 1 0 0.023729 -1.178449 0.210920 23 1 0 0.621431 0.291781 -0.573294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516129 0.000000 3 H 2.148957 1.095407 0.000000 4 H 2.165482 1.094741 1.775763 0.000000 5 H 2.160605 1.094265 1.776801 1.776708 0.000000 6 O 1.450209 2.389259 3.346976 2.653673 2.645907 7 C 2.367987 3.635968 4.484577 3.944730 3.892492 8 C 3.701697 4.724883 5.699278 4.854872 4.785575 9 C 4.350354 5.053724 6.094833 5.170670 4.819322 10 C 5.697859 6.324524 7.391290 6.321455 6.053159 11 C 6.404730 7.184414 8.240091 7.099963 7.079002 12 C 6.000820 6.979475 7.975698 6.898656 7.076558 13 C 4.737055 5.844170 6.783600 5.852107 6.045027 14 H 4.755671 5.994132 6.832941 6.006905 6.367813 15 H 6.845672 7.872451 8.840484 7.743865 8.049051 16 H 7.468955 8.193540 9.261716 8.061160 8.051277 17 H 6.346554 6.794267 7.861727 6.792047 6.368050 18 N 4.109565 4.528481 5.524033 4.810738 4.007675 19 O 3.598184 4.134301 4.998507 4.683514 3.593463 20 O 4.925089 5.011598 6.005963 5.167693 4.325040 21 O 2.694483 4.174991 4.811623 4.607264 4.580747 22 H 1.093941 2.179382 2.522225 3.087858 2.522108 23 H 1.094667 2.182284 2.525043 2.531781 3.086493 6 7 8 9 10 6 O 0.000000 7 C 1.340960 0.000000 8 C 2.355994 1.503363 0.000000 9 C 2.955532 2.579106 1.401825 0.000000 10 C 4.272448 3.850262 2.442767 1.392389 0.000000 11 C 4.972803 4.315098 2.815369 2.404114 1.393674 12 C 4.655479 3.776059 2.430946 2.770194 2.414149 13 C 3.483765 2.475223 1.398306 2.397267 2.790125 14 H 3.723990 2.623286 2.136934 3.376367 3.875121 15 H 5.560265 4.625424 3.409787 3.856120 3.399579 16 H 6.029487 5.400476 3.901097 3.388166 2.149167 17 H 4.962967 4.715314 3.411531 2.139210 1.083537 18 N 2.951091 3.034842 2.504258 1.473651 2.442224 19 O 2.761387 2.829186 2.838480 2.314424 3.472364 20 O 3.832054 4.149495 3.542318 2.312610 2.754816 21 O 2.265281 1.212119 2.391770 3.597572 4.791527 22 H 2.072665 2.594742 3.982947 4.597440 5.987970 23 H 2.076152 2.662190 4.058467 4.958838 6.254251 11 12 13 14 15 11 C 0.000000 12 C 1.395582 0.000000 13 C 2.418118 1.394829 0.000000 14 H 3.406334 2.161738 1.085058 0.000000 15 H 2.156356 1.085971 2.150912 2.488813 0.000000 16 H 1.085731 2.159198 3.404489 4.308631 2.491386 17 H 2.168624 3.407490 3.873230 4.958098 4.311088 18 N 3.727577 4.239424 3.761392 4.633501 5.324726 19 O 4.639475 4.921050 4.183028 4.871359 5.980926 20 O 4.136854 4.930782 4.689757 5.633075 5.996296 21 O 5.072475 4.303267 2.930206 2.670707 4.983225 22 H 6.746894 6.357922 5.068987 5.080372 7.219275 23 H 6.763758 6.153237 4.830021 4.611928 6.871398 16 17 18 19 20 16 H 0.000000 17 H 2.500325 0.000000 18 N 4.588729 2.611009 0.000000 19 O 5.562444 3.727709 1.229115 0.000000 20 O 4.805172 2.457683 1.229950 2.182283 0.000000 21 O 6.139042 5.704628 4.066364 3.633164 5.241092 22 H 7.822232 6.607795 4.209011 3.405291 5.113149 23 H 7.827765 7.013303 4.974729 4.533961 5.840382 21 22 23 21 O 0.000000 22 H 2.631051 0.000000 23 H 2.663359 1.770258 0.000000 Stoichiometry C9H9NO4 Framework group C1[X(C9H9NO4)] Deg. of freedom 63 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 -3.032360 -0.622796 0.182216 2 6 0 -3.794864 0.378534 1.027541 3 1 0 -4.871922 0.229554 0.894623 4 1 0 -3.558663 0.257132 2.089581 5 1 0 -3.547268 1.402434 0.731331 6 8 0 -1.618789 -0.377383 0.393628 7 6 0 -0.776974 -1.108494 -0.351355 8 6 0 0.656351 -0.724212 -0.110510 9 6 0 1.139342 0.590116 -0.044360 10 6 0 2.465228 0.871754 0.274157 11 6 0 3.348824 -0.180560 0.507014 12 6 0 2.899565 -1.498740 0.416363 13 6 0 1.564630 -1.763993 0.111178 14 1 0 1.201473 -2.784448 0.046835 15 1 0 3.586654 -2.322277 0.586742 16 1 0 4.386485 0.031874 0.745640 17 1 0 2.787324 1.905439 0.316608 18 7 0 0.282688 1.734904 -0.401084 19 8 0 -0.567516 1.558818 -1.271067 20 8 0 0.504903 2.804151 0.164698 21 8 0 -1.104251 -2.028800 -1.069099 22 1 0 -3.244695 -0.509912 -0.884966 23 1 0 -3.251436 -1.658060 0.462447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0528830 0.5549458 0.4091865 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 892.0063991386 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 228 RedAO= T EigKep= 3.82D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/556321/Gau-4069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000114 0.000016 0.000092 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) = -703.935337105 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010846 0.000004233 -0.000015211 2 6 0.000003271 0.000004967 0.000001663 3 1 -0.000003097 -0.000001506 0.000001618 4 1 0.000001582 0.000000602 0.000001459 5 1 -0.000001438 -0.000001322 -0.000001063 6 8 0.000006771 0.000003790 0.000025324 7 6 -0.000022611 -0.000002516 -0.000013889 8 6 0.000016614 0.000002435 -0.000018422 9 6 -0.000003238 0.000009072 -0.000017911 10 6 0.000013623 -0.000008723 0.000017268 11 6 0.000000140 0.000006888 -0.000004931 12 6 -0.000002191 -0.000002602 -0.000000030 13 6 -0.000007459 -0.000000862 0.000001150 14 1 0.000002683 -0.000001204 0.000004225 15 1 0.000000544 0.000001183 0.000000212 16 1 -0.000000951 -0.000003449 0.000001871 17 1 -0.000004903 0.000002297 -0.000006118 18 7 -0.000008024 0.000008352 0.000018806 19 8 -0.000009361 0.000002511 0.000008521 20 8 0.000017998 -0.000016699 -0.000009808 21 8 0.000010068 -0.000001939 0.000000426 22 1 0.000002131 -0.000002366 0.000004763 23 1 -0.000001306 -0.000003144 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025324 RMS 0.000008674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024590 RMS 0.000005729 Search for a local minimum. Step number 16 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -2.96D-08 DEPred=-1.99D-08 R= 1.49D+00 Trust test= 1.49D+00 RLast= 3.54D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 -1 -1 0 1 0 Eigenvalues --- 0.00149 0.00216 0.00574 0.00869 0.01479 Eigenvalues --- 0.01686 0.02089 0.02117 0.02161 0.02207 Eigenvalues --- 0.02221 0.02239 0.02533 0.03253 0.05332 Eigenvalues --- 0.05593 0.05666 0.05824 0.06360 0.11248 Eigenvalues --- 0.11332 0.13577 0.15546 0.15916 0.15986 Eigenvalues --- 0.16001 0.16004 0.16025 0.16272 0.21858 Eigenvalues --- 0.21972 0.22314 0.23905 0.24626 0.24941 Eigenvalues --- 0.25154 0.25658 0.27062 0.28717 0.30731 Eigenvalues --- 0.31357 0.33245 0.34073 0.34131 0.34176 Eigenvalues --- 0.34214 0.34307 0.35275 0.35305 0.35683 Eigenvalues --- 0.35915 0.38071 0.40869 0.43258 0.44015 Eigenvalues --- 0.46116 0.46366 0.47372 0.47547 0.57598 Eigenvalues --- 0.79096 0.83849 0.92943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.82342927D-08. 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 8 DidBck=F Rises=F RFO-DIIS coefs: 1.90840 -0.90840 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00105351 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86507 0.00000 -0.00001 0.00001 0.00000 2.86507 R2 2.74050 -0.00001 0.00001 -0.00003 -0.00002 2.74048 R3 2.06725 0.00000 0.00002 0.00001 0.00002 2.06727 R4 2.06862 -0.00000 -0.00002 -0.00000 -0.00002 2.06860 R5 2.07002 -0.00000 -0.00000 -0.00000 -0.00000 2.07002 R6 2.06876 -0.00000 0.00000 -0.00000 0.00000 2.06876 R7 2.06786 0.00000 -0.00000 0.00000 0.00000 2.06786 R8 2.53405 0.00002 -0.00000 0.00003 0.00003 2.53407 R9 2.84094 -0.00001 -0.00002 -0.00002 -0.00004 2.84090 R10 2.29057 0.00001 0.00001 -0.00000 0.00001 2.29058 R11 2.64907 0.00000 -0.00001 0.00001 -0.00000 2.64906 R12 2.64242 -0.00001 0.00001 -0.00001 -0.00001 2.64241 R13 2.63123 -0.00001 0.00000 -0.00002 -0.00002 2.63122 R14 2.78480 0.00002 -0.00002 0.00005 0.00003 2.78482 R15 2.63366 0.00000 -0.00000 0.00001 0.00001 2.63367 R16 2.04759 0.00000 0.00000 -0.00000 0.00000 2.04759 R17 2.63727 -0.00000 0.00001 -0.00000 0.00000 2.63727 R18 2.05173 -0.00000 0.00000 -0.00000 -0.00000 2.05173 R19 2.63585 0.00000 -0.00001 0.00000 -0.00000 2.63584 R20 2.05219 -0.00000 0.00000 -0.00000 0.00000 2.05219 R21 2.05046 -0.00000 -0.00000 0.00000 -0.00000 2.05046 R22 2.32269 -0.00001 0.00000 -0.00000 -0.00000 2.32269 R23 2.32427 -0.00002 -0.00001 -0.00002 -0.00002 2.32425 A1 1.87253 0.00000 0.00001 0.00000 0.00001 1.87254 A2 1.95859 -0.00000 -0.00001 -0.00003 -0.00004 1.95855 A3 1.96192 0.00000 0.00002 0.00001 0.00003 1.96195 A4 1.89015 0.00000 -0.00005 0.00001 -0.00004 1.89010 A5 1.89420 0.00000 0.00003 0.00001 0.00004 1.89425 A6 1.88439 -0.00000 0.00000 -0.00000 -0.00000 1.88439 A7 1.91455 0.00000 0.00000 0.00000 0.00000 1.91456 A8 1.93815 0.00000 -0.00003 0.00002 -0.00001 1.93814 A9 1.93185 -0.00000 0.00005 -0.00003 0.00002 1.93187 A10 1.89102 -0.00000 -0.00000 0.00000 0.00000 1.89102 A11 1.89324 -0.00000 -0.00001 -0.00001 -0.00002 1.89323 A12 1.89394 0.00000 -0.00001 0.00001 -0.00000 1.89394 A13 2.02490 -0.00001 -0.00002 -0.00002 -0.00004 2.02486 A14 1.94997 -0.00000 0.00002 -0.00001 0.00001 1.94998 A15 2.18148 -0.00001 -0.00001 -0.00001 -0.00003 2.18145 A16 2.14881 0.00001 -0.00001 0.00003 0.00002 2.14883 A17 2.18427 -0.00002 -0.00000 -0.00006 -0.00006 2.18421 A18 2.04274 0.00002 -0.00000 0.00005 0.00005 2.04279 A19 2.05545 0.00000 0.00001 0.00001 0.00001 2.05546 A20 2.12766 0.00000 0.00001 -0.00000 0.00000 2.12766 A21 2.11372 0.00000 0.00000 0.00001 0.00001 2.11373 A22 2.03957 -0.00000 -0.00001 -0.00001 -0.00001 2.03956 A23 2.08199 -0.00000 -0.00001 0.00000 -0.00001 2.08198 A24 2.07715 0.00001 0.00000 0.00004 0.00004 2.07719 A25 2.12388 -0.00001 0.00001 -0.00004 -0.00003 2.12385 A26 2.09236 0.00000 0.00001 0.00000 0.00001 2.09237 A27 2.08854 -0.00000 0.00001 -0.00002 -0.00001 2.08853 A28 2.10220 0.00000 -0.00001 0.00001 -0.00000 2.10220 A29 2.09662 -0.00000 0.00000 -0.00001 -0.00000 2.09662 A30 2.09719 0.00000 -0.00002 0.00001 -0.00001 2.09718 A31 2.08937 0.00000 0.00001 -0.00000 0.00001 2.08938 A32 2.11174 -0.00000 -0.00001 0.00000 -0.00001 2.11173 A33 2.06295 -0.00000 -0.00001 -0.00002 -0.00002 2.06293 A34 2.10847 0.00001 0.00002 0.00002 0.00003 2.10850 A35 2.05122 0.00001 -0.00001 0.00002 0.00001 2.05123 A36 2.04762 0.00000 -0.00001 0.00001 0.00000 2.04762 A37 2.18354 -0.00002 0.00001 -0.00003 -0.00001 2.18353 D1 3.13863 -0.00000 0.00011 -0.00024 -0.00013 3.13850 D2 -1.05478 -0.00000 0.00009 -0.00022 -0.00013 -1.05490 D3 1.05006 -0.00000 0.00009 -0.00021 -0.00012 1.04994 D4 1.06455 -0.00000 0.00017 -0.00023 -0.00006 1.06449 D5 -3.12886 -0.00000 0.00015 -0.00021 -0.00006 -3.12892 D6 -1.02403 -0.00000 0.00015 -0.00020 -0.00005 -1.02407 D7 -1.06354 -0.00000 0.00016 -0.00021 -0.00005 -1.06359 D8 1.02624 0.00000 0.00014 -0.00019 -0.00005 1.02619 D9 3.13108 0.00000 0.00014 -0.00018 -0.00004 3.13104 D10 -3.06008 -0.00000 -0.00180 -0.00005 -0.00184 -3.06193 D11 -0.94238 -0.00001 -0.00184 -0.00007 -0.00191 -0.94430 D12 1.09910 -0.00000 -0.00185 -0.00007 -0.00192 1.09719 D13 3.08670 -0.00001 0.00025 -0.00017 0.00008 3.08678 D14 -0.13504 -0.00000 0.00023 -0.00014 0.00010 -0.13495 D15 -0.79077 0.00000 0.00000 -0.00004 -0.00003 -0.79080 D16 2.30902 0.00000 0.00001 -0.00000 0.00001 2.30903 D17 2.42923 -0.00000 0.00002 -0.00007 -0.00005 2.42918 D18 -0.75417 -0.00000 0.00003 -0.00003 -0.00001 -0.75417 D19 3.06248 0.00000 -0.00001 0.00003 0.00003 3.06250 D20 -0.15320 0.00000 0.00002 -0.00002 -0.00001 -0.15321 D21 -0.03704 0.00000 -0.00001 -0.00000 -0.00002 -0.03705 D22 3.03047 0.00000 0.00001 -0.00006 -0.00005 3.03042 D23 -3.07920 -0.00000 -0.00001 -0.00001 -0.00002 -3.07922 D24 0.05448 0.00000 -0.00001 -0.00002 -0.00002 0.05445 D25 0.02376 -0.00000 -0.00001 0.00002 0.00002 0.02378 D26 -3.12575 -0.00000 -0.00000 0.00002 0.00001 -3.12573 D27 0.02429 -0.00000 0.00003 -0.00002 0.00000 0.02430 D28 -3.13667 -0.00000 0.00003 -0.00002 0.00001 -3.13666 D29 -3.04620 -0.00000 0.00000 0.00003 0.00003 -3.04617 D30 0.07602 -0.00000 0.00001 0.00003 0.00004 0.07606 D31 -0.55624 -0.00000 -0.00000 0.00005 0.00005 -0.55619 D32 2.62629 0.00000 -0.00004 0.00010 0.00006 2.62635 D33 2.51486 -0.00000 0.00002 0.00000 0.00002 2.51488 D34 -0.58579 0.00000 -0.00002 0.00005 0.00003 -0.58576 D35 0.00243 0.00000 -0.00002 0.00003 0.00001 0.00244 D36 3.13049 -0.00000 -0.00002 -0.00001 -0.00003 3.13046 D37 -3.11925 -0.00000 -0.00003 0.00003 -0.00000 -3.11925 D38 0.00881 -0.00000 -0.00003 -0.00002 -0.00005 0.00876 D39 -0.01517 -0.00000 0.00000 -0.00002 -0.00001 -0.01518 D40 3.13045 0.00000 0.00001 -0.00001 -0.00000 3.13045 D41 3.14007 0.00000 0.00000 0.00003 0.00004 3.14011 D42 0.00250 0.00000 0.00000 0.00004 0.00004 0.00255 D43 0.00168 0.00000 0.00001 -0.00001 -0.00000 0.00168 D44 -3.13179 0.00000 0.00001 -0.00001 0.00000 -3.13179 D45 3.13927 -0.00000 0.00001 -0.00002 -0.00001 3.13925 D46 0.00579 -0.00000 0.00001 -0.00001 -0.00001 0.00579 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004580 0.001800 NO RMS Displacement 0.001053 0.001200 YES Predicted change in Energy=-1.411719D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167019 -0.110983 0.071735 2 6 0 -0.268792 0.631931 1.389450 3 1 0 0.674617 0.540584 1.938586 4 1 0 -0.471156 1.695412 1.226610 5 1 0 -1.070963 0.216107 2.006725 6 8 0 -1.439449 0.039811 -0.607428 7 6 0 -1.575140 -0.634146 -1.758767 8 6 0 -2.951693 -0.470518 -2.340459 9 6 0 -4.149495 -0.566876 -1.618589 10 6 0 -5.385625 -0.311979 -2.206582 11 6 0 -5.441738 0.021273 -3.558666 12 6 0 -4.265641 0.092991 -4.306532 13 6 0 -3.033814 -0.150361 -3.699138 14 1 0 -2.111878 -0.088719 -4.267983 15 1 0 -4.305081 0.342115 -5.362806 16 1 0 -6.403259 0.211072 -4.025854 17 1 0 -6.281833 -0.395987 -1.603417 18 7 0 -4.160720 -1.034431 -0.221108 19 8 0 -3.311496 -1.859525 0.108680 20 8 0 -5.047846 -0.600719 0.512139 21 8 0 -0.685046 -1.233751 -2.322194 22 1 0 0.022548 -1.179128 0.212671 23 1 0 0.621353 0.289641 -0.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516130 0.000000 3 H 2.148959 1.095406 0.000000 4 H 2.165479 1.094742 1.775762 0.000000 5 H 2.160622 1.094265 1.776788 1.776708 0.000000 6 O 1.450200 2.389261 3.346974 2.653734 2.645875 7 C 2.367962 3.636037 4.484620 3.944375 3.893077 8 C 3.701669 4.724995 5.699358 4.854719 4.786085 9 C 4.350305 5.054235 6.095245 5.171391 4.820096 10 C 5.697804 6.324903 7.391604 6.322059 6.053688 11 C 6.404683 7.184437 8.240101 7.099880 7.079210 12 C 6.000794 6.979217 7.975462 6.897937 7.076605 13 C 4.737040 5.843890 6.783347 5.851246 6.045159 14 H 4.755642 5.993568 6.832429 6.005468 6.367761 15 H 6.845663 7.872013 8.840085 7.742790 8.048937 16 H 7.468912 8.193554 9.261719 8.061110 8.051423 17 H 6.346520 6.794891 7.862261 6.793157 6.368748 18 N 4.109521 4.529654 5.524982 4.812568 4.009200 19 O 3.598125 4.135913 4.999818 4.685604 3.595944 20 O 4.925065 5.012829 6.006987 5.169988 4.326267 21 O 2.694413 4.174966 4.811569 4.606491 4.581546 22 H 1.093953 2.179363 2.522179 3.087847 2.522117 23 H 1.094657 2.182301 2.525086 2.531784 3.086513 6 7 8 9 10 6 O 0.000000 7 C 1.340974 0.000000 8 C 2.355995 1.503342 0.000000 9 C 2.955481 2.579046 1.401824 0.000000 10 C 4.272394 3.850211 2.442761 1.392381 0.000000 11 C 4.972773 4.315065 2.815353 2.404103 1.393678 12 C 4.655487 3.776060 2.430935 2.770190 2.414158 13 C 3.483796 2.475240 1.398303 2.397272 2.790136 14 H 3.724023 2.623308 2.136916 3.376360 3.875131 15 H 5.560293 4.625447 3.409782 3.856116 3.399583 16 H 6.029459 5.400445 3.901080 3.388153 2.149166 17 H 4.962923 4.715275 3.411543 2.139229 1.083538 18 N 2.951026 3.034773 2.504275 1.473665 2.442219 19 O 2.761314 2.829107 2.838500 2.314442 3.472369 20 O 3.832002 4.149436 3.542334 2.312614 2.754798 21 O 2.265283 1.212124 2.391766 3.597526 4.791500 22 H 2.072633 2.595415 3.983303 4.597206 5.987742 23 H 2.076168 2.661386 4.057940 4.958524 6.254031 11 12 13 14 15 11 C 0.000000 12 C 1.395583 0.000000 13 C 2.418117 1.394828 0.000000 14 H 3.406346 2.161758 1.085058 0.000000 15 H 2.156351 1.085971 2.150918 2.488854 0.000000 16 H 1.085731 2.159197 3.404488 4.308648 2.491377 17 H 2.168609 3.407486 3.873243 4.958110 4.311073 18 N 3.727575 4.239432 3.761408 4.633500 5.324733 19 O 4.639478 4.921058 4.183040 4.871347 5.980936 20 O 4.136845 4.930788 4.689776 5.633083 5.996300 21 O 5.072481 4.303313 2.930259 2.670776 4.983305 22 H 6.747026 6.358462 5.069709 5.081439 7.220006 23 H 6.763483 6.152837 4.829479 4.611225 6.870996 16 17 18 19 20 16 H 0.000000 17 H 2.500293 0.000000 18 N 4.588720 2.611036 0.000000 19 O 5.562440 3.727750 1.229114 0.000000 20 O 4.805157 2.457686 1.229939 2.182265 0.000000 21 O 6.139049 5.704605 4.066277 3.633041 5.241011 22 H 7.822323 6.607322 4.208186 3.404351 5.112057 23 H 7.827550 7.013197 4.974487 4.533376 5.840465 21 22 23 21 O 0.000000 22 H 2.632340 0.000000 23 H 2.661872 1.770258 0.000000 Stoichiometry C9H9NO4 Framework group C1[X(C9H9NO4)] Deg. of freedom 63 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 -3.032488 -0.621989 0.181529 2 6 0 -3.794967 0.377711 1.028804 3 1 0 -4.872029 0.228963 0.895666 4 1 0 -3.558701 0.254285 2.090597 5 1 0 -3.547432 1.402188 0.734543 6 8 0 -1.618916 -0.376844 0.393183 7 6 0 -0.777144 -1.108107 -0.351724 8 6 0 0.656220 -0.724230 -0.110597 9 6 0 1.139473 0.589994 -0.044293 10 6 0 2.465358 0.871340 0.274449 11 6 0 3.348693 -0.181181 0.507380 12 6 0 2.899180 -1.499263 0.416565 13 6 0 1.564239 -1.764220 0.111151 14 1 0 1.200848 -2.784583 0.046672 15 1 0 3.586080 -2.322945 0.587002 16 1 0 4.386368 0.031024 0.746152 17 1 0 2.787698 1.904944 0.317034 18 7 0 0.283127 1.734996 -0.401124 19 8 0 -0.566991 1.559135 -1.271236 20 8 0 0.505506 2.804173 0.164701 21 8 0 -1.104559 -2.028253 -1.069619 22 1 0 -3.244959 -0.507078 -0.885422 23 1 0 -3.251462 -1.657793 0.459802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0528024 0.5549033 0.4091973 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 892.0016531679 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 228 RedAO= T EigKep= 3.82D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/556321/Gau-4069.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000101 0.000011 0.000066 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) = -703.935337122 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010108 -0.000000712 -0.000009499 2 6 0.000002165 0.000004628 0.000001292 3 1 -0.000002113 -0.000001614 0.000001264 4 1 0.000001273 0.000000426 0.000001486 5 1 -0.000001370 -0.000000942 -0.000000922 6 8 0.000006985 0.000006607 0.000013562 7 6 -0.000004875 -0.000006591 -0.000008032 8 6 0.000008441 -0.000000508 -0.000012267 9 6 -0.000004606 0.000005852 -0.000010710 10 6 0.000007808 -0.000004722 0.000008924 11 6 0.000000397 0.000003916 -0.000005076 12 6 -0.000003442 -0.000001293 -0.000000829 13 6 -0.000004128 -0.000000066 0.000004185 14 1 0.000001235 -0.000000425 0.000001196 15 1 0.000001527 0.000000491 0.000000027 16 1 -0.000000591 -0.000001555 0.000001768 17 1 -0.000002044 0.000000457 -0.000003833 18 7 0.000001913 0.000004847 0.000011483 19 8 -0.000008431 0.000000511 0.000004525 20 8 0.000006501 -0.000009678 -0.000002917 21 8 0.000002053 0.000001154 0.000001336 22 1 0.000002273 -0.000000612 0.000002662 23 1 -0.000000863 -0.000000172 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013562 RMS 0.000005017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014020 RMS 0.000003237 Search for a local minimum. Step number 17 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -1.75D-08 DEPred=-1.41D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 3.30D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 -1 -1 0 1 0 Eigenvalues --- 0.00143 0.00222 0.00538 0.00868 0.01478 Eigenvalues --- 0.01695 0.02093 0.02121 0.02162 0.02207 Eigenvalues --- 0.02220 0.02227 0.02406 0.03276 0.05307 Eigenvalues --- 0.05588 0.05667 0.05800 0.06374 0.11261 Eigenvalues --- 0.11478 0.13503 0.15067 0.15919 0.15990 Eigenvalues --- 0.16001 0.16004 0.16017 0.16098 0.21832 Eigenvalues --- 0.21967 0.22482 0.23314 0.24631 0.24954 Eigenvalues --- 0.25119 0.25229 0.26095 0.28717 0.30688 Eigenvalues --- 0.31409 0.33552 0.34075 0.34124 0.34177 Eigenvalues --- 0.34214 0.34308 0.35275 0.35305 0.35685 Eigenvalues --- 0.35808 0.37820 0.38480 0.41914 0.44169 Eigenvalues --- 0.46098 0.46302 0.47567 0.48269 0.56874 Eigenvalues --- 0.79150 0.81389 0.93105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.58145685D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.25620 -0.25620 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033419 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86507 0.00000 0.00000 0.00001 0.00001 2.86508 R2 2.74048 -0.00001 -0.00000 -0.00002 -0.00002 2.74046 R3 2.06727 0.00000 0.00001 0.00000 0.00001 2.06728 R4 2.06860 -0.00000 -0.00000 -0.00000 -0.00001 2.06860 R5 2.07002 -0.00000 -0.00000 -0.00000 -0.00000 2.07001 R6 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06876 R7 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 R8 2.53407 0.00001 0.00001 0.00002 0.00003 2.53410 R9 2.84090 -0.00000 -0.00001 -0.00001 -0.00002 2.84088 R10 2.29058 0.00000 0.00000 -0.00000 0.00000 2.29058 R11 2.64906 0.00000 -0.00000 0.00001 0.00001 2.64907 R12 2.64241 -0.00000 -0.00000 -0.00001 -0.00001 2.64240 R13 2.63122 -0.00001 -0.00000 -0.00001 -0.00002 2.63120 R14 2.78482 0.00001 0.00001 0.00003 0.00004 2.78486 R15 2.63367 0.00000 0.00000 0.00001 0.00001 2.63368 R16 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R17 2.63727 -0.00000 0.00000 -0.00000 -0.00000 2.63727 R18 2.05173 -0.00000 -0.00000 -0.00000 -0.00000 2.05173 R19 2.63584 0.00000 -0.00000 0.00000 0.00000 2.63585 R20 2.05219 -0.00000 0.00000 -0.00000 -0.00000 2.05219 R21 2.05046 0.00000 -0.00000 0.00000 0.00000 2.05046 R22 2.32269 -0.00001 -0.00000 -0.00000 -0.00000 2.32269 R23 2.32425 -0.00001 -0.00001 -0.00001 -0.00002 2.32423 A1 1.87254 0.00000 0.00000 0.00001 0.00001 1.87255 A2 1.95855 -0.00000 -0.00001 -0.00002 -0.00003 1.95852 A3 1.96195 0.00000 0.00001 0.00000 0.00001 1.96197 A4 1.89010 0.00000 -0.00001 0.00001 -0.00000 1.89010 A5 1.89425 0.00000 0.00001 0.00001 0.00002 1.89427 A6 1.88439 0.00000 -0.00000 -0.00000 -0.00000 1.88438 A7 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A8 1.93814 0.00000 -0.00000 0.00002 0.00002 1.93816 A9 1.93187 -0.00000 0.00001 -0.00002 -0.00002 1.93185 A10 1.89102 -0.00000 0.00000 0.00000 0.00000 1.89102 A11 1.89323 0.00000 -0.00000 -0.00001 -0.00001 1.89321 A12 1.89394 0.00000 -0.00000 0.00001 0.00000 1.89395 A13 2.02486 -0.00000 -0.00001 -0.00001 -0.00002 2.02484 A14 1.94998 -0.00000 0.00000 -0.00001 -0.00001 1.94998 A15 2.18145 -0.00000 -0.00001 -0.00000 -0.00001 2.18144 A16 2.14883 0.00000 0.00000 0.00002 0.00002 2.14885 A17 2.18421 -0.00001 -0.00002 -0.00004 -0.00005 2.18416 A18 2.04279 0.00001 0.00001 0.00003 0.00005 2.04284 A19 2.05546 -0.00000 0.00000 0.00000 0.00000 2.05547 A20 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A21 2.11373 0.00000 0.00000 0.00001 0.00001 2.11374 A22 2.03956 -0.00000 -0.00000 -0.00001 -0.00001 2.03954 A23 2.08198 0.00000 -0.00000 0.00000 -0.00000 2.08198 A24 2.07719 0.00000 0.00001 0.00002 0.00003 2.07723 A25 2.12385 -0.00001 -0.00001 -0.00003 -0.00003 2.12381 A26 2.09237 -0.00000 0.00000 0.00000 0.00000 2.09237 A27 2.08853 -0.00000 -0.00000 -0.00001 -0.00001 2.08852 A28 2.10220 0.00000 -0.00000 0.00001 0.00001 2.10222 A29 2.09662 -0.00000 -0.00000 -0.00000 -0.00000 2.09661 A30 2.09718 0.00000 -0.00000 0.00001 0.00001 2.09719 A31 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A32 2.11173 0.00000 -0.00000 0.00000 0.00000 2.11173 A33 2.06293 -0.00000 -0.00001 -0.00001 -0.00002 2.06291 A34 2.10850 0.00000 0.00001 0.00001 0.00001 2.10852 A35 2.05123 0.00001 0.00000 0.00001 0.00002 2.05125 A36 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 A37 2.18353 -0.00001 -0.00000 -0.00002 -0.00002 2.18351 D1 3.13850 -0.00000 -0.00003 -0.00020 -0.00023 3.13827 D2 -1.05490 -0.00000 -0.00003 -0.00018 -0.00021 -1.05512 D3 1.04994 -0.00000 -0.00003 -0.00018 -0.00021 1.04973 D4 1.06449 -0.00000 -0.00001 -0.00020 -0.00022 1.06428 D5 -3.12892 -0.00000 -0.00001 -0.00018 -0.00020 -3.12912 D6 -1.02407 -0.00000 -0.00001 -0.00018 -0.00019 -1.02426 D7 -1.06359 -0.00000 -0.00001 -0.00018 -0.00019 -1.06378 D8 1.02619 0.00000 -0.00001 -0.00016 -0.00018 1.02601 D9 3.13104 0.00000 -0.00001 -0.00016 -0.00017 3.13087 D10 -3.06193 0.00000 -0.00047 0.00003 -0.00044 -3.06237 D11 -0.94430 -0.00000 -0.00049 0.00001 -0.00048 -0.94477 D12 1.09719 -0.00000 -0.00049 0.00002 -0.00047 1.09672 D13 3.08678 -0.00000 0.00002 -0.00012 -0.00010 3.08668 D14 -0.13495 -0.00000 0.00002 -0.00011 -0.00008 -0.13503 D15 -0.79080 0.00000 -0.00001 -0.00004 -0.00005 -0.79085 D16 2.30903 -0.00000 0.00000 -0.00007 -0.00006 2.30897 D17 2.42918 -0.00000 -0.00001 -0.00005 -0.00006 2.42912 D18 -0.75417 -0.00000 -0.00000 -0.00008 -0.00008 -0.75425 D19 3.06250 -0.00000 0.00001 -0.00001 -0.00001 3.06250 D20 -0.15321 -0.00000 -0.00000 -0.00003 -0.00003 -0.15324 D21 -0.03705 0.00000 -0.00000 0.00002 0.00001 -0.03704 D22 3.03042 -0.00000 -0.00001 -0.00000 -0.00001 3.03041 D23 -3.07922 0.00000 -0.00000 0.00002 0.00001 -3.07921 D24 0.05445 0.00000 -0.00001 0.00002 0.00001 0.05446 D25 0.02378 -0.00000 0.00000 -0.00001 -0.00000 0.02378 D26 -3.12573 -0.00000 0.00000 -0.00001 -0.00001 -3.12574 D27 0.02430 -0.00000 0.00000 -0.00002 -0.00002 0.02428 D28 -3.13666 -0.00000 0.00000 -0.00001 -0.00001 -3.13667 D29 -3.04617 -0.00000 0.00001 -0.00000 0.00000 -3.04617 D30 0.07606 -0.00000 0.00001 0.00000 0.00001 0.07607 D31 -0.55619 -0.00000 0.00001 0.00005 0.00006 -0.55613 D32 2.62635 0.00000 0.00002 0.00009 0.00010 2.62645 D33 2.51488 -0.00000 0.00001 0.00003 0.00004 2.51492 D34 -0.58576 0.00000 0.00001 0.00007 0.00008 -0.58568 D35 0.00244 0.00000 0.00000 0.00002 0.00002 0.00246 D36 3.13046 -0.00000 -0.00001 -0.00000 -0.00001 3.13044 D37 -3.11925 0.00000 -0.00000 0.00001 0.00001 -3.11924 D38 0.00876 -0.00000 -0.00001 -0.00001 -0.00002 0.00874 D39 -0.01518 -0.00000 -0.00000 -0.00001 -0.00001 -0.01519 D40 3.13045 -0.00000 -0.00000 0.00000 0.00000 3.13046 D41 3.14011 0.00000 0.00001 0.00001 0.00002 3.14012 D42 0.00255 0.00000 0.00001 0.00002 0.00004 0.00258 D43 0.00168 0.00000 -0.00000 0.00001 0.00000 0.00168 D44 -3.13179 0.00000 0.00000 0.00001 0.00001 -3.13178 D45 3.13925 -0.00000 -0.00000 -0.00001 -0.00001 3.13924 D46 0.00579 -0.00000 -0.00000 -0.00001 -0.00001 0.00578 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001614 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-3.772414D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5161 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4502 -DE/DX = 0.0 ! ! R3 R(1,22) 1.094 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0954 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0947 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0943 -DE/DX = 0.0 ! ! R8 R(6,7) 1.341 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5033 -DE/DX = 0.0 ! ! R10 R(7,21) 1.2121 -DE/DX = 0.0 ! ! R11 R(8,9) 1.4018 -DE/DX = 0.0 ! ! R12 R(8,13) 1.3983 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3924 -DE/DX = 0.0 ! ! R14 R(9,18) 1.4737 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3937 -DE/DX = 0.0 ! ! R16 R(10,17) 1.0835 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3956 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0857 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3948 -DE/DX = 0.0 ! ! R20 R(12,15) 1.086 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0851 -DE/DX = 0.0 ! ! R22 R(18,19) 1.2291 -DE/DX = 0.0 ! ! R23 R(18,20) 1.2299 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.2886 -DE/DX = 0.0 ! ! A2 A(2,1,22) 112.2165 -DE/DX = 0.0 ! ! A3 A(2,1,23) 112.4117 -DE/DX = 0.0 ! ! A4 A(6,1,22) 108.2949 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.5323 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.9675 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.6959 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0475 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.6881 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.3475 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.4738 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.5149 -DE/DX = 0.0 ! ! A13 A(1,6,7) 116.0159 -DE/DX = 0.0 ! ! A14 A(6,7,8) 111.7258 -DE/DX = 0.0 ! ! A15 A(6,7,21) 124.9879 -DE/DX = 0.0 ! ! A16 A(8,7,21) 123.1189 -DE/DX = 0.0 ! ! A17 A(7,8,9) 125.1461 -DE/DX = 0.0 ! ! A18 A(7,8,13) 117.0434 -DE/DX = 0.0 ! ! A19 A(9,8,13) 117.7694 -DE/DX = 0.0 ! ! A20 A(8,9,10) 121.9062 -DE/DX = 0.0 ! ! A21 A(8,9,18) 121.1076 -DE/DX = 0.0 ! ! A22 A(10,9,18) 116.858 -DE/DX = 0.0 ! ! A23 A(9,10,11) 119.2886 -DE/DX = 0.0 ! ! A24 A(9,10,17) 119.0143 -DE/DX = 0.0 ! ! A25 A(11,10,17) 121.6875 -DE/DX = 0.0 ! ! A26 A(10,11,12) 119.884 -DE/DX = 0.0 ! ! A27 A(10,11,16) 119.664 -DE/DX = 0.0 ! ! A28 A(12,11,16) 120.4474 -DE/DX = 0.0 ! ! A29 A(11,12,13) 120.1274 -DE/DX = 0.0 ! ! A30 A(11,12,15) 120.1595 -DE/DX = 0.0 ! ! A31 A(13,12,15) 119.7127 -DE/DX = 0.0 ! ! A32 A(8,13,12) 120.993 -DE/DX = 0.0 ! ! A33 A(8,13,14) 118.197 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.8084 -DE/DX = 0.0 ! ! A35 A(9,18,19) 117.5268 -DE/DX = 0.0 ! ! A36 A(9,18,20) 117.32 -DE/DX = 0.0 ! ! A37 A(19,18,20) 125.1069 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.8231 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.4416 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.1572 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 60.9908 -DE/DX = 0.0 ! ! D5 D(22,1,2,4) -179.2739 -DE/DX = 0.0 ! ! D6 D(22,1,2,5) -58.6751 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -60.939 -DE/DX = 0.0 ! ! D8 D(23,1,2,4) 58.7963 -DE/DX = 0.0 ! ! D9 D(23,1,2,5) 179.3951 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -175.4355 -DE/DX = 0.0 ! ! D11 D(22,1,6,7) -54.1042 -DE/DX = 0.0 ! ! D12 D(23,1,6,7) 62.8643 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 176.8597 -DE/DX = 0.0 ! ! D14 D(1,6,7,21) -7.732 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) -45.3095 -DE/DX = 0.0 ! ! D16 D(6,7,8,13) 132.2976 -DE/DX = 0.0 ! ! D17 D(21,7,8,9) 139.1818 -DE/DX = 0.0 ! ! D18 D(21,7,8,13) -43.211 -DE/DX = 0.0 ! ! D19 D(7,8,9,10) 175.4684 -DE/DX = 0.0 ! ! D20 D(7,8,9,18) -8.7781 -DE/DX = 0.0 ! ! D21 D(13,8,9,10) -2.123 -DE/DX = 0.0 ! ! D22 D(13,8,9,18) 173.6305 -DE/DX = 0.0 ! ! D23 D(7,8,13,12) -176.4264 -DE/DX = 0.0 ! ! D24 D(7,8,13,14) 3.1198 -DE/DX = 0.0 ! ! D25 D(9,8,13,12) 1.3625 -DE/DX = 0.0 ! ! D26 D(9,8,13,14) -179.0914 -DE/DX = 0.0 ! ! D27 D(8,9,10,11) 1.392 -DE/DX = 0.0 ! ! D28 D(8,9,10,17) -179.7174 -DE/DX = 0.0 ! ! D29 D(18,9,10,11) -174.5328 -DE/DX = 0.0 ! ! D30 D(18,9,10,17) 4.3578 -DE/DX = 0.0 ! ! D31 D(8,9,18,19) -31.8674 -DE/DX = 0.0 ! ! D32 D(8,9,18,20) 150.479 -DE/DX = 0.0 ! ! D33 D(10,9,18,19) 144.0922 -DE/DX = 0.0 ! ! D34 D(10,9,18,20) -33.5615 -DE/DX = 0.0 ! ! D35 D(9,10,11,12) 0.1401 -DE/DX = 0.0 ! ! D36 D(9,10,11,16) 179.3619 -DE/DX = 0.0 ! ! D37 D(17,10,11,12) -178.7198 -DE/DX = 0.0 ! ! D38 D(17,10,11,16) 0.502 -DE/DX = 0.0 ! ! D39 D(10,11,12,13) -0.8696 -DE/DX = 0.0 ! ! D40 D(10,11,12,15) 179.3617 -DE/DX = 0.0 ! ! D41 D(16,11,12,13) 179.9148 -DE/DX = 0.0 ! ! D42 D(16,11,12,15) 0.1461 -DE/DX = 0.0 ! ! D43 D(11,12,13,8) 0.0962 -DE/DX = 0.0 ! ! D44 D(11,12,13,14) -179.4381 -DE/DX = 0.0 ! ! D45 D(15,12,13,8) 179.8659 -DE/DX = 0.0 ! ! D46 D(15,12,13,14) 0.3316 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167019 -0.110983 0.071735 2 6 0 -0.268792 0.631931 1.389450 3 1 0 0.674617 0.540584 1.938586 4 1 0 -0.471156 1.695412 1.226610 5 1 0 -1.070963 0.216107 2.006725 6 8 0 -1.439449 0.039811 -0.607428 7 6 0 -1.575140 -0.634146 -1.758767 8 6 0 -2.951693 -0.470518 -2.340459 9 6 0 -4.149495 -0.566876 -1.618589 10 6 0 -5.385625 -0.311979 -2.206582 11 6 0 -5.441738 0.021273 -3.558666 12 6 0 -4.265641 0.092991 -4.306532 13 6 0 -3.033814 -0.150361 -3.699138 14 1 0 -2.111878 -0.088719 -4.267983 15 1 0 -4.305081 0.342115 -5.362806 16 1 0 -6.403259 0.211072 -4.025854 17 1 0 -6.281833 -0.395987 -1.603417 18 7 0 -4.160720 -1.034431 -0.221108 19 8 0 -3.311496 -1.859525 0.108680 20 8 0 -5.047846 -0.600719 0.512139 21 8 0 -0.685046 -1.233751 -2.322194 22 1 0 0.022548 -1.179128 0.212671 23 1 0 0.621353 0.289641 -0.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516130 0.000000 3 H 2.148959 1.095406 0.000000 4 H 2.165479 1.094742 1.775762 0.000000 5 H 2.160622 1.094265 1.776788 1.776708 0.000000 6 O 1.450200 2.389261 3.346974 2.653734 2.645875 7 C 2.367962 3.636037 4.484620 3.944375 3.893077 8 C 3.701669 4.724995 5.699358 4.854719 4.786085 9 C 4.350305 5.054235 6.095245 5.171391 4.820096 10 C 5.697804 6.324903 7.391604 6.322059 6.053688 11 C 6.404683 7.184437 8.240101 7.099880 7.079210 12 C 6.000794 6.979217 7.975462 6.897937 7.076605 13 C 4.737040 5.843890 6.783347 5.851246 6.045159 14 H 4.755642 5.993568 6.832429 6.005468 6.367761 15 H 6.845663 7.872013 8.840085 7.742790 8.048937 16 H 7.468912 8.193554 9.261719 8.061110 8.051423 17 H 6.346520 6.794891 7.862261 6.793157 6.368748 18 N 4.109521 4.529654 5.524982 4.812568 4.009200 19 O 3.598125 4.135913 4.999818 4.685604 3.595944 20 O 4.925065 5.012829 6.006987 5.169988 4.326267 21 O 2.694413 4.174966 4.811569 4.606491 4.581546 22 H 1.093953 2.179363 2.522179 3.087847 2.522117 23 H 1.094657 2.182301 2.525086 2.531784 3.086513 6 7 8 9 10 6 O 0.000000 7 C 1.340974 0.000000 8 C 2.355995 1.503342 0.000000 9 C 2.955481 2.579046 1.401824 0.000000 10 C 4.272394 3.850211 2.442761 1.392381 0.000000 11 C 4.972773 4.315065 2.815353 2.404103 1.393678 12 C 4.655487 3.776060 2.430935 2.770190 2.414158 13 C 3.483796 2.475240 1.398303 2.397272 2.790136 14 H 3.724023 2.623308 2.136916 3.376360 3.875131 15 H 5.560293 4.625447 3.409782 3.856116 3.399583 16 H 6.029459 5.400445 3.901080 3.388153 2.149166 17 H 4.962923 4.715275 3.411543 2.139229 1.083538 18 N 2.951026 3.034773 2.504275 1.473665 2.442219 19 O 2.761314 2.829107 2.838500 2.314442 3.472369 20 O 3.832002 4.149436 3.542334 2.312614 2.754798 21 O 2.265283 1.212124 2.391766 3.597526 4.791500 22 H 2.072633 2.595415 3.983303 4.597206 5.987742 23 H 2.076168 2.661386 4.057940 4.958524 6.254031 11 12 13 14 15 11 C 0.000000 12 C 1.395583 0.000000 13 C 2.418117 1.394828 0.000000 14 H 3.406346 2.161758 1.085058 0.000000 15 H 2.156351 1.085971 2.150918 2.488854 0.000000 16 H 1.085731 2.159197 3.404488 4.308648 2.491377 17 H 2.168609 3.407486 3.873243 4.958110 4.311073 18 N 3.727575 4.239432 3.761408 4.633500 5.324733 19 O 4.639478 4.921058 4.183040 4.871347 5.980936 20 O 4.136845 4.930788 4.689776 5.633083 5.996300 21 O 5.072481 4.303313 2.930259 2.670776 4.983305 22 H 6.747026 6.358462 5.069709 5.081439 7.220006 23 H 6.763483 6.152837 4.829479 4.611225 6.870996 16 17 18 19 20 16 H 0.000000 17 H 2.500293 0.000000 18 N 4.588720 2.611036 0.000000 19 O 5.562440 3.727750 1.229114 0.000000 20 O 4.805157 2.457686 1.229939 2.182265 0.000000 21 O 6.139049 5.704605 4.066277 3.633041 5.241011 22 H 7.822323 6.607322 4.208186 3.404351 5.112057 23 H 7.827550 7.013197 4.974487 4.533376 5.840465 21 22 23 21 O 0.000000 22 H 2.632340 0.000000 23 H 2.661872 1.770258 0.000000 Stoichiometry C9H9NO4 Framework group C1[X(C9H9NO4)] Deg. of freedom 63 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 -3.032488 -0.621989 0.181529 2 6 0 -3.794967 0.377711 1.028804 3 1 0 -4.872029 0.228963 0.895666 4 1 0 -3.558701 0.254285 2.090597 5 1 0 -3.547432 1.402188 0.734543 6 8 0 -1.618916 -0.376844 0.393183 7 6 0 -0.777144 -1.108107 -0.351724 8 6 0 0.656220 -0.724230 -0.110597 9 6 0 1.139473 0.589994 -0.044293 10 6 0 2.465358 0.871340 0.274449 11 6 0 3.348693 -0.181181 0.507380 12 6 0 2.899180 -1.499263 0.416565 13 6 0 1.564239 -1.764220 0.111151 14 1 0 1.200848 -2.784583 0.046672 15 1 0 3.586080 -2.322945 0.587002 16 1 0 4.386368 0.031024 0.746152 17 1 0 2.787698 1.904944 0.317034 18 7 0 0.283127 1.734996 -0.401124 19 8 0 -0.566991 1.559135 -1.271236 20 8 0 0.505506 2.804173 0.164701 21 8 0 -1.104559 -2.028253 -1.069619 22 1 0 -3.244959 -0.507078 -0.885422 23 1 0 -3.251462 -1.657793 0.459802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0528024 0.5549033 0.4091973 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19742 -19.18759 -19.18657 -19.14438 -14.57689 Alpha occ. eigenvalues -- -10.32891 -10.26643 -10.24710 -10.23926 -10.22848 Alpha occ. eigenvalues -- -10.22566 -10.22512 -10.22438 -10.18661 -1.22991 Alpha occ. eigenvalues -- -1.10948 -1.05725 -1.02245 -0.90116 -0.81576 Alpha occ. eigenvalues -- -0.79866 -0.77217 -0.71381 -0.67203 -0.63184 Alpha occ. eigenvalues -- -0.61306 -0.58154 -0.56148 -0.53894 -0.52860 Alpha occ. eigenvalues -- -0.51693 -0.49703 -0.49389 -0.47756 -0.46890 Alpha occ. eigenvalues -- -0.46258 -0.42595 -0.41680 -0.40392 -0.39428 Alpha occ. eigenvalues -- -0.39229 -0.38460 -0.36365 -0.35580 -0.31833 Alpha occ. eigenvalues -- -0.31138 -0.30769 -0.30006 -0.29357 -0.27970 Alpha occ. eigenvalues -- -0.27293 Alpha virt. eigenvalues -- -0.09100 -0.04717 -0.01796 0.02681 0.07255 Alpha virt. eigenvalues -- 0.10193 0.11963 0.12812 0.13616 0.14194 Alpha virt. eigenvalues -- 0.14958 0.15619 0.16494 0.17243 0.17893 Alpha virt. eigenvalues -- 0.19361 0.22288 0.23589 0.25720 0.27578 Alpha virt. eigenvalues -- 0.28307 0.28899 0.31070 0.34564 0.36878 Alpha virt. eigenvalues -- 0.40506 0.46581 0.48683 0.49289 0.51122 Alpha virt. eigenvalues -- 0.51909 0.52319 0.52729 0.53703 0.55384 Alpha virt. eigenvalues -- 0.56175 0.56372 0.56602 0.58139 0.58183 Alpha virt. eigenvalues -- 0.58843 0.61503 0.62711 0.63848 0.64790 Alpha virt. eigenvalues -- 0.66547 0.68262 0.70301 0.72324 0.73612 Alpha virt. eigenvalues -- 0.74675 0.77147 0.80223 0.81030 0.81502 Alpha virt. eigenvalues -- 0.81805 0.82656 0.85249 0.85892 0.86666 Alpha virt. eigenvalues -- 0.88136 0.88331 0.89125 0.90216 0.91977 Alpha virt. eigenvalues -- 0.93067 0.93725 0.95111 0.97004 0.98450 Alpha virt. eigenvalues -- 1.01509 1.03237 1.04005 1.05137 1.06970 Alpha virt. eigenvalues -- 1.08579 1.09047 1.12953 1.15422 1.16655 Alpha virt. eigenvalues -- 1.18361 1.20179 1.22673 1.23398 1.25674 Alpha virt. eigenvalues -- 1.34638 1.35431 1.36073 1.38256 1.41093 Alpha virt. eigenvalues -- 1.41615 1.42305 1.44946 1.45548 1.46493 Alpha virt. eigenvalues -- 1.47270 1.52715 1.53332 1.60475 1.62537 Alpha virt. eigenvalues -- 1.67357 1.68321 1.71276 1.74054 1.75154 Alpha virt. eigenvalues -- 1.76887 1.77902 1.79693 1.81245 1.84046 Alpha virt. eigenvalues -- 1.85548 1.87466 1.88830 1.89518 1.90242 Alpha virt. eigenvalues -- 1.91600 1.94896 1.96400 1.99715 2.00057 Alpha virt. eigenvalues -- 2.02416 2.02992 2.05309 2.07166 2.08417 Alpha virt. eigenvalues -- 2.10765 2.12661 2.13751 2.14848 2.17248 Alpha virt. eigenvalues -- 2.19797 2.24791 2.25965 2.27772 2.29611 Alpha virt. eigenvalues -- 2.30895 2.31877 2.36657 2.41107 2.42725 Alpha virt. eigenvalues -- 2.49273 2.53608 2.53910 2.58242 2.61161 Alpha virt. eigenvalues -- 2.61758 2.63160 2.64344 2.66643 2.68643 Alpha virt. eigenvalues -- 2.71734 2.75804 2.80437 2.83475 2.86015 Alpha virt. eigenvalues -- 2.87875 2.90186 2.95109 3.03288 3.05201 Alpha virt. eigenvalues -- 3.13475 3.23071 3.40871 3.72456 3.85460 Alpha virt. eigenvalues -- 3.87044 4.05141 4.05808 4.09633 4.10277 Alpha virt. eigenvalues -- 4.18296 4.23426 4.33420 4.36302 4.41244 Alpha virt. eigenvalues -- 4.48225 4.71836 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.814939 0.371361 -0.029842 -0.029864 -0.029183 0.189101 2 C 0.371361 5.093281 0.365653 0.373654 0.375075 -0.042740 3 H -0.029842 0.365653 0.560827 -0.027281 -0.025913 0.002830 4 H -0.029864 0.373654 -0.027281 0.551588 -0.029624 0.000629 5 H -0.029183 0.375075 -0.025913 -0.029624 0.533917 0.000712 6 O 0.189101 -0.042740 0.002830 0.000629 0.000712 8.290092 7 C -0.012834 0.004565 -0.000044 0.000011 -0.000163 0.249280 8 C 0.006826 -0.000160 0.000005 -0.000021 -0.000022 -0.090748 9 C -0.000170 -0.000025 0.000000 0.000005 0.000015 0.005764 10 C 0.000007 0.000000 0.000000 0.000000 -0.000000 0.000170 11 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000012 12 C 0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000049 13 C -0.000085 -0.000003 -0.000000 -0.000001 0.000001 0.000509 14 H -0.000026 -0.000000 -0.000000 0.000000 0.000000 0.000300 15 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 16 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 17 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000003 18 N -0.000120 -0.000007 0.000000 0.000000 0.000115 -0.000623 19 O 0.000950 -0.000322 0.000000 0.000002 0.000516 -0.005860 20 O -0.000004 0.000006 -0.000000 -0.000000 -0.000021 -0.000259 21 O 0.003036 0.000894 0.000014 -0.000010 -0.000009 -0.076295 22 H 0.376332 -0.037009 -0.000455 0.004827 -0.005446 -0.034276 23 H 0.375982 -0.039366 0.000005 -0.005536 0.004834 -0.033678 7 8 9 10 11 12 1 C -0.012834 0.006826 -0.000170 0.000007 0.000000 0.000001 2 C 0.004565 -0.000160 -0.000025 0.000000 0.000000 -0.000000 3 H -0.000044 0.000005 0.000000 0.000000 -0.000000 0.000000 4 H 0.000011 -0.000021 0.000005 0.000000 0.000000 0.000000 5 H -0.000163 -0.000022 0.000015 -0.000000 -0.000000 0.000000 6 O 0.249280 -0.090748 0.005764 0.000170 -0.000012 -0.000049 7 C 4.427384 0.316462 -0.041062 0.005978 -0.000102 0.006136 8 C 0.316462 4.974537 0.454158 -0.042711 -0.036806 -0.027156 9 C -0.041062 0.454158 4.967127 0.471750 -0.015751 -0.047342 10 C 0.005978 -0.042711 0.471750 5.011948 0.497657 -0.026259 11 C -0.000102 -0.036806 -0.015751 0.497657 4.884945 0.531942 12 C 0.006136 -0.027156 -0.047342 -0.026259 0.531942 4.888715 13 C -0.043309 0.503942 -0.004462 -0.051032 -0.023693 0.501441 14 H -0.006089 -0.042481 0.005156 0.000432 0.004323 -0.039113 15 H -0.000144 0.003963 0.000835 0.004271 -0.041136 0.361876 16 H 0.000008 0.000807 0.003671 -0.037948 0.362306 -0.040005 17 H -0.000078 0.004847 -0.033772 0.352419 -0.035574 0.004141 18 N -0.014922 -0.046096 0.162018 -0.052844 0.004538 -0.000187 19 O 0.010101 -0.001776 -0.081432 0.003903 -0.000058 -0.000009 20 O 0.000074 0.004156 -0.091178 0.004104 0.000835 -0.000010 21 O 0.529302 -0.072640 0.002166 -0.000068 -0.000001 0.000427 22 H -0.002599 0.000093 0.000037 0.000000 -0.000000 -0.000000 23 H -0.004954 -0.000385 0.000000 0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000085 -0.000026 -0.000000 0.000000 -0.000000 -0.000120 2 C -0.000003 -0.000000 0.000000 -0.000000 0.000000 -0.000007 3 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 4 H -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 5 H 0.000001 0.000000 0.000000 -0.000000 0.000000 0.000115 6 O 0.000509 0.000300 0.000001 -0.000000 0.000003 -0.000623 7 C -0.043309 -0.006089 -0.000144 0.000008 -0.000078 -0.014922 8 C 0.503942 -0.042481 0.003963 0.000807 0.004847 -0.046096 9 C -0.004462 0.005156 0.000835 0.003671 -0.033772 0.162018 10 C -0.051032 0.000432 0.004271 -0.037948 0.352419 -0.052844 11 C -0.023693 0.004323 -0.041136 0.362306 -0.035574 0.004538 12 C 0.501441 -0.039113 0.361876 -0.040005 0.004141 -0.000187 13 C 4.954826 0.358845 -0.037942 0.004214 0.000355 0.005250 14 H 0.358845 0.542877 -0.004679 -0.000154 0.000014 -0.000053 15 H -0.037942 -0.004679 0.564098 -0.004908 -0.000142 0.000004 16 H 0.004214 -0.000154 -0.004908 0.561784 -0.004781 -0.000081 17 H 0.000355 0.000014 -0.000142 -0.004781 0.525848 -0.010545 18 N 0.005250 -0.000053 0.000004 -0.000081 -0.010545 6.025303 19 O 0.000337 0.000004 -0.000000 0.000001 0.000183 0.286191 20 O -0.000073 0.000001 -0.000000 0.000001 0.013526 0.284076 21 O 0.002645 0.008127 0.000001 -0.000000 0.000000 0.000054 22 H -0.000035 -0.000003 0.000000 -0.000000 0.000000 -0.000033 23 H 0.000063 0.000003 0.000000 -0.000000 -0.000000 0.000001 19 20 21 22 23 1 C 0.000950 -0.000004 0.003036 0.376332 0.375982 2 C -0.000322 0.000006 0.000894 -0.037009 -0.039366 3 H 0.000000 -0.000000 0.000014 -0.000455 0.000005 4 H 0.000002 -0.000000 -0.000010 0.004827 -0.005536 5 H 0.000516 -0.000021 -0.000009 -0.005446 0.004834 6 O -0.005860 -0.000259 -0.076295 -0.034276 -0.033678 7 C 0.010101 0.000074 0.529302 -0.002599 -0.004954 8 C -0.001776 0.004156 -0.072640 0.000093 -0.000385 9 C -0.081432 -0.091178 0.002166 0.000037 0.000000 10 C 0.003903 0.004104 -0.000068 0.000000 0.000000 11 C -0.000058 0.000835 -0.000001 -0.000000 -0.000000 12 C -0.000009 -0.000010 0.000427 -0.000000 0.000000 13 C 0.000337 -0.000073 0.002645 -0.000035 0.000063 14 H 0.000004 0.000001 0.008127 -0.000003 0.000003 15 H -0.000000 -0.000000 0.000001 0.000000 0.000000 16 H 0.000001 0.000001 -0.000000 -0.000000 -0.000000 17 H 0.000183 0.013526 0.000000 0.000000 -0.000000 18 N 0.286191 0.284076 0.000054 -0.000033 0.000001 19 O 8.262428 -0.089709 -0.000923 0.000617 0.000009 20 O -0.089709 8.253191 -0.000001 -0.000000 -0.000000 21 O -0.000923 -0.000001 8.068285 0.005327 0.005528 22 H 0.000617 -0.000000 0.005327 0.565261 -0.044462 23 H 0.000009 -0.000000 0.005528 -0.044462 0.581133 Mulliken charges: 1 1 C -0.036408 2 C -0.464856 3 H 0.154201 4 H 0.161620 5 H 0.175196 6 O -0.454851 7 C 0.576997 8 C 0.091208 9 C 0.242492 10 C -0.141779 11 C -0.133416 12 C -0.114548 13 C -0.171794 14 H 0.172517 15 H 0.153902 16 H 0.155084 17 H 0.183556 18 N 0.357960 19 O -0.385153 20 O -0.378714 21 O -0.475860 22 H 0.171825 23 H 0.160821 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.296238 2 C 0.026161 6 O -0.454851 7 C 0.576997 8 C 0.091208 9 C 0.242492 10 C 0.041777 11 C 0.021668 12 C 0.039353 13 C 0.000723 18 N 0.357960 19 O -0.385153 20 O -0.378714 21 O -0.475860 Electronic spatial extent (au): = 2765.2391 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0408 Y= -1.7357 Z= 2.1769 Tot= 3.4520 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5544 YY= -86.0868 ZZ= -83.4612 XY= -2.0041 XZ= -1.3396 YZ= -3.5081 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.8131 YY= -9.7193 ZZ= -7.0937 XY= -2.0041 XZ= -1.3396 YZ= -3.5081 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5114 YYY= -12.6149 ZZZ= -4.0623 XYY= 12.1726 XXY= -1.0155 XXZ= 11.0559 XZZ= -6.4087 YZZ= 6.9612 YYZ= 8.0737 XYZ= 0.1875 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2017.0653 YYYY= -1049.2301 ZZZZ= -262.4741 XXXY= 13.8624 XXXZ= 36.1125 YYYX= -22.8338 YYYZ= -25.4586 ZZZX= -5.7294 ZZZY= -1.4080 XXYY= -517.8906 XXZZ= -439.0600 YYZZ= -224.0685 XXYZ= -11.1191 YYXZ= -9.5264 ZZXY= 5.8696 N-N= 8.920016531679D+02 E-N=-3.426903699738D+03 KE= 6.975964539197D+02 B after Tr= -0.171761 0.376479 0.087868 Rot= 0.998623 0.045741 0.010703 0.023373 Ang= 6.02 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 C,7,B7,6,A6,1,D5,0 C,8,B8,7,A7,6,D6,0 C,9,B9,8,A8,7,D7,0 C,10,B10,9,A9,8,D8,0 C,11,B11,10,A10,9,D9,0 C,8,B12,9,A11,10,D10,0 H,13,B13,8,A12,9,D11,0 H,12,B14,13,A13,8,D12,0 H,11,B15,10,A14,9,D13,0 H,10,B16,11,A15,12,D14,0 N,9,B17,10,A16,11,D15,0 O,18,B18,9,A17,10,D16,0 O,18,B19,9,A18,10,D17,0 O,7,B20,8,A19,9,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.51613015 B2=1.0954059 B3=1.09474187 B4=1.09426537 B5=1.45019975 B6=1.34097382 B7=1.50334216 B8=1.40182446 B9=1.39238096 B10=1.39367772 B11=1.39558277 B12=1.39830305 B13=1.0850578 B14=1.08597081 B15=1.08573051 B16=1.08353813 B17=1.47366454 B18=1.22911438 B19=1.22993855 B20=1.21212395 B21=1.09395255 B22=1.09465736 A1=109.69592494 A2=111.04751982 A3=110.68809122 A4=107.28860187 A5=116.01587414 A6=111.72584192 A7=125.14608508 A8=121.9061652 A9=119.28856547 A10=119.88399609 A11=117.76943265 A12=118.19701451 A13=119.7126859 A14=119.66402795 A15=121.68751784 A16=116.85803916 A17=117.52675923 A18=117.32003862 A19=123.11894864 A20=112.21653708 A21=112.41173984 D1=119.73531341 D2=-119.66588482 D3=179.82308576 D4=-175.43548185 D5=176.85971474 D6=-45.30953561 D7=175.46839019 D8=1.39201199 D9=0.14005148 D10=-2.12300836 D11=-179.0913541 D12=179.86592987 D13=179.3618705 D14=-178.71978515 D15=-174.53280453 D16=144.09219086 D17=-33.56149096 D18=139.18183953 D19=60.99080895 D20=-60.93901301 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C9H9N1O4\BESSELMAN\24-Dec-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H9O4N ethyl orth o nitrobenzoate isomer 2\\0,1\C,-0.1670189978,-0.1109831484,0.07173534 5\C,-0.2687915252,0.6319309805,1.3894498743\H,0.6746165386,0.540583815 3,1.938586472\H,-0.4711555147,1.6954119477,1.2266100478\H,-1.070962868 1,0.2161069165,2.0067246738\O,-1.4394486692,0.0398112245,-0.6074281913 \C,-1.5751397984,-0.6341456589,-1.7587669015\C,-2.9516926313,-0.470518 0459,-2.3404592108\C,-4.1494949549,-0.5668759367,-1.6185890308\C,-5.38 56246949,-0.3119793243,-2.2065820017\C,-5.4417376122,0.0212727612,-3.5 586663066\C,-4.2656406527,0.0929906263,-4.306532448\C,-3.0338135677,-0 .1503609723,-3.6991376212\H,-2.1118779004,-0.0887194064,-4.2679832787\ H,-4.3050811066,0.3421154582,-5.3628060239\H,-6.4032585138,0.211072315 5,-4.025854082\H,-6.2818333197,-0.395986714,-1.6034172401\N,-4.1607200 906,-1.0344305713,-0.2211077855\O,-3.3114964068,-1.859525262,0.1086801 042\O,-5.0478456772,-0.60071898,0.5121392962\O,-0.6850458035,-1.233751 0814,-2.3221943412\H,0.0225475105,-1.1791282512,0.212670638\H,0.621353 1256,0.2896410487,-0.5734346911\\Version=ES64L-G16RevC.01\State=1-A\HF =-703.9353371\RMSD=8.800e-09\RMSF=5.017e-06\Dipole=-0.2784548,0.911625 1,-0.9674251\Quadrupole=2.8976795,-4.6579489,1.7602694,2.3597942,10.24 38477,-1.0275598\PG=C01 [X(C9H9N1O4)]\\@ The archive entry for this job was punched. ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 1 hours 39 minutes 41.0 seconds. Elapsed time: 0 days 0 hours 8 minutes 22.5 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 10:48:34 2020. 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-13362/556321/Gau-4069.chk" ------------------------------------------ C9H9O4N ethyl ortho nitrobenzoate isomer 2 ------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1670189978,-0.1109831484,0.071735345 C,0,-0.2687915252,0.6319309805,1.3894498743 H,0,0.6746165386,0.5405838153,1.938586472 H,0,-0.4711555147,1.6954119477,1.2266100478 H,0,-1.0709628681,0.2161069165,2.0067246738 O,0,-1.4394486692,0.0398112245,-0.6074281913 C,0,-1.5751397984,-0.6341456589,-1.7587669015 C,0,-2.9516926313,-0.4705180459,-2.3404592108 C,0,-4.1494949549,-0.5668759367,-1.6185890308 C,0,-5.3856246949,-0.3119793243,-2.2065820017 C,0,-5.4417376122,0.0212727612,-3.5586663066 C,0,-4.2656406527,0.0929906263,-4.306532448 C,0,-3.0338135677,-0.1503609723,-3.6991376212 H,0,-2.1118779004,-0.0887194064,-4.2679832787 H,0,-4.3050811066,0.3421154582,-5.3628060239 H,0,-6.4032585138,0.2110723155,-4.025854082 H,0,-6.2818333197,-0.395986714,-1.6034172401 N,0,-4.1607200906,-1.0344305713,-0.2211077855 O,0,-3.3114964068,-1.859525262,0.1086801042 O,0,-5.0478456772,-0.60071898,0.5121392962 O,0,-0.6850458035,-1.2337510814,-2.3221943412 H,0,0.0225475105,-1.1791282512,0.212670638 H,0,0.6213531256,0.2896410487,-0.5734346911 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5161 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4502 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.094 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0947 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0954 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0947 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0943 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.341 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.5033 calculate D2E/DX2 analytically ! ! R10 R(7,21) 1.2121 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.4018 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.3983 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.3924 calculate D2E/DX2 analytically ! ! R14 R(9,18) 1.4737 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.3937 calculate D2E/DX2 analytically ! ! R16 R(10,17) 1.0835 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3956 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.0857 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3948 calculate D2E/DX2 analytically ! ! R20 R(12,15) 1.086 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.0851 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.2291 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.2299 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.2886 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 112.2165 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 112.4117 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 108.2949 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 108.5323 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 107.9675 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.6959 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.0475 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 110.6881 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.3475 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.4738 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.5149 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 116.0159 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 111.7258 calculate D2E/DX2 analytically ! ! A15 A(6,7,21) 124.9879 calculate D2E/DX2 analytically ! ! A16 A(8,7,21) 123.1189 calculate D2E/DX2 analytically ! ! A17 A(7,8,9) 125.1461 calculate D2E/DX2 analytically ! ! A18 A(7,8,13) 117.0434 calculate D2E/DX2 analytically ! ! A19 A(9,8,13) 117.7694 calculate D2E/DX2 analytically ! ! A20 A(8,9,10) 121.9062 calculate D2E/DX2 analytically ! ! A21 A(8,9,18) 121.1076 calculate D2E/DX2 analytically ! ! A22 A(10,9,18) 116.858 calculate D2E/DX2 analytically ! ! A23 A(9,10,11) 119.2886 calculate D2E/DX2 analytically ! ! A24 A(9,10,17) 119.0143 calculate D2E/DX2 analytically ! ! A25 A(11,10,17) 121.6875 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 119.884 calculate D2E/DX2 analytically ! ! A27 A(10,11,16) 119.664 calculate D2E/DX2 analytically ! ! A28 A(12,11,16) 120.4474 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 120.1274 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 120.1595 calculate D2E/DX2 analytically ! ! A31 A(13,12,15) 119.7127 calculate D2E/DX2 analytically ! ! A32 A(8,13,12) 120.993 calculate D2E/DX2 analytically ! ! A33 A(8,13,14) 118.197 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 120.8084 calculate D2E/DX2 analytically ! ! A35 A(9,18,19) 117.5268 calculate D2E/DX2 analytically ! ! A36 A(9,18,20) 117.32 calculate D2E/DX2 analytically ! ! A37 A(19,18,20) 125.1069 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 179.8231 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.4416 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.1572 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 60.9908 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,4) -179.2739 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,5) -58.6751 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) -60.939 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,4) 58.7963 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,5) 179.3951 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -175.4355 calculate D2E/DX2 analytically ! ! D11 D(22,1,6,7) -54.1042 calculate D2E/DX2 analytically ! ! D12 D(23,1,6,7) 62.8643 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) 176.8597 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,21) -7.732 calculate D2E/DX2 analytically ! ! D15 D(6,7,8,9) -45.3095 calculate D2E/DX2 analytically ! ! D16 D(6,7,8,13) 132.2976 calculate D2E/DX2 analytically ! ! D17 D(21,7,8,9) 139.1818 calculate D2E/DX2 analytically ! ! D18 D(21,7,8,13) -43.211 calculate D2E/DX2 analytically ! ! D19 D(7,8,9,10) 175.4684 calculate D2E/DX2 analytically ! ! D20 D(7,8,9,18) -8.7781 calculate D2E/DX2 analytically ! ! D21 D(13,8,9,10) -2.123 calculate D2E/DX2 analytically ! ! D22 D(13,8,9,18) 173.6305 calculate D2E/DX2 analytically ! ! D23 D(7,8,13,12) -176.4264 calculate D2E/DX2 analytically ! ! D24 D(7,8,13,14) 3.1198 calculate D2E/DX2 analytically ! ! D25 D(9,8,13,12) 1.3625 calculate D2E/DX2 analytically ! ! D26 D(9,8,13,14) -179.0914 calculate D2E/DX2 analytically ! ! D27 D(8,9,10,11) 1.392 calculate D2E/DX2 analytically ! ! D28 D(8,9,10,17) -179.7174 calculate D2E/DX2 analytically ! ! D29 D(18,9,10,11) -174.5328 calculate D2E/DX2 analytically ! ! D30 D(18,9,10,17) 4.3578 calculate D2E/DX2 analytically ! ! D31 D(8,9,18,19) -31.8674 calculate D2E/DX2 analytically ! ! D32 D(8,9,18,20) 150.479 calculate D2E/DX2 analytically ! ! D33 D(10,9,18,19) 144.0922 calculate D2E/DX2 analytically ! ! D34 D(10,9,18,20) -33.5615 calculate D2E/DX2 analytically ! ! D35 D(9,10,11,12) 0.1401 calculate D2E/DX2 analytically ! ! D36 D(9,10,11,16) 179.3619 calculate D2E/DX2 analytically ! ! D37 D(17,10,11,12) -178.7198 calculate D2E/DX2 analytically ! ! D38 D(17,10,11,16) 0.502 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,13) -0.8696 calculate D2E/DX2 analytically ! ! D40 D(10,11,12,15) 179.3617 calculate D2E/DX2 analytically ! ! D41 D(16,11,12,13) 179.9148 calculate D2E/DX2 analytically ! ! D42 D(16,11,12,15) 0.1461 calculate D2E/DX2 analytically ! ! D43 D(11,12,13,8) 0.0962 calculate D2E/DX2 analytically ! ! D44 D(11,12,13,14) -179.4381 calculate D2E/DX2 analytically ! ! D45 D(15,12,13,8) 179.8659 calculate D2E/DX2 analytically ! ! D46 D(15,12,13,14) 0.3316 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 -0.167019 -0.110983 0.071735 2 6 0 -0.268792 0.631931 1.389450 3 1 0 0.674617 0.540584 1.938586 4 1 0 -0.471156 1.695412 1.226610 5 1 0 -1.070963 0.216107 2.006725 6 8 0 -1.439449 0.039811 -0.607428 7 6 0 -1.575140 -0.634146 -1.758767 8 6 0 -2.951693 -0.470518 -2.340459 9 6 0 -4.149495 -0.566876 -1.618589 10 6 0 -5.385625 -0.311979 -2.206582 11 6 0 -5.441738 0.021273 -3.558666 12 6 0 -4.265641 0.092991 -4.306532 13 6 0 -3.033814 -0.150361 -3.699138 14 1 0 -2.111878 -0.088719 -4.267983 15 1 0 -4.305081 0.342115 -5.362806 16 1 0 -6.403259 0.211072 -4.025854 17 1 0 -6.281833 -0.395987 -1.603417 18 7 0 -4.160720 -1.034431 -0.221108 19 8 0 -3.311496 -1.859525 0.108680 20 8 0 -5.047846 -0.600719 0.512139 21 8 0 -0.685046 -1.233751 -2.322194 22 1 0 0.022548 -1.179128 0.212671 23 1 0 0.621353 0.289641 -0.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516130 0.000000 3 H 2.148959 1.095406 0.000000 4 H 2.165479 1.094742 1.775762 0.000000 5 H 2.160622 1.094265 1.776788 1.776708 0.000000 6 O 1.450200 2.389261 3.346974 2.653734 2.645875 7 C 2.367962 3.636037 4.484620 3.944375 3.893077 8 C 3.701669 4.724995 5.699358 4.854719 4.786085 9 C 4.350305 5.054235 6.095245 5.171391 4.820096 10 C 5.697804 6.324903 7.391604 6.322059 6.053688 11 C 6.404683 7.184437 8.240101 7.099880 7.079210 12 C 6.000794 6.979217 7.975462 6.897937 7.076605 13 C 4.737040 5.843890 6.783347 5.851246 6.045159 14 H 4.755642 5.993568 6.832429 6.005468 6.367761 15 H 6.845663 7.872013 8.840085 7.742790 8.048937 16 H 7.468912 8.193554 9.261719 8.061110 8.051423 17 H 6.346520 6.794891 7.862261 6.793157 6.368748 18 N 4.109521 4.529654 5.524982 4.812568 4.009200 19 O 3.598125 4.135913 4.999818 4.685604 3.595944 20 O 4.925065 5.012829 6.006987 5.169988 4.326267 21 O 2.694413 4.174966 4.811569 4.606491 4.581546 22 H 1.093953 2.179363 2.522179 3.087847 2.522117 23 H 1.094657 2.182301 2.525086 2.531784 3.086513 6 7 8 9 10 6 O 0.000000 7 C 1.340974 0.000000 8 C 2.355995 1.503342 0.000000 9 C 2.955481 2.579046 1.401824 0.000000 10 C 4.272394 3.850211 2.442761 1.392381 0.000000 11 C 4.972773 4.315065 2.815353 2.404103 1.393678 12 C 4.655487 3.776060 2.430935 2.770190 2.414158 13 C 3.483796 2.475240 1.398303 2.397272 2.790136 14 H 3.724023 2.623308 2.136916 3.376360 3.875131 15 H 5.560293 4.625447 3.409782 3.856116 3.399583 16 H 6.029459 5.400445 3.901080 3.388153 2.149166 17 H 4.962923 4.715275 3.411543 2.139229 1.083538 18 N 2.951026 3.034773 2.504275 1.473665 2.442219 19 O 2.761314 2.829107 2.838500 2.314442 3.472369 20 O 3.832002 4.149436 3.542334 2.312614 2.754798 21 O 2.265283 1.212124 2.391766 3.597526 4.791500 22 H 2.072633 2.595415 3.983303 4.597206 5.987742 23 H 2.076168 2.661386 4.057940 4.958524 6.254031 11 12 13 14 15 11 C 0.000000 12 C 1.395583 0.000000 13 C 2.418117 1.394828 0.000000 14 H 3.406346 2.161758 1.085058 0.000000 15 H 2.156351 1.085971 2.150918 2.488854 0.000000 16 H 1.085731 2.159197 3.404488 4.308648 2.491377 17 H 2.168609 3.407486 3.873243 4.958110 4.311073 18 N 3.727575 4.239432 3.761408 4.633500 5.324733 19 O 4.639478 4.921058 4.183040 4.871347 5.980936 20 O 4.136845 4.930788 4.689776 5.633083 5.996300 21 O 5.072481 4.303313 2.930259 2.670776 4.983305 22 H 6.747026 6.358462 5.069709 5.081439 7.220006 23 H 6.763483 6.152837 4.829479 4.611225 6.870996 16 17 18 19 20 16 H 0.000000 17 H 2.500293 0.000000 18 N 4.588720 2.611036 0.000000 19 O 5.562440 3.727750 1.229114 0.000000 20 O 4.805157 2.457686 1.229939 2.182265 0.000000 21 O 6.139049 5.704605 4.066277 3.633041 5.241011 22 H 7.822323 6.607322 4.208186 3.404351 5.112057 23 H 7.827550 7.013197 4.974487 4.533376 5.840465 21 22 23 21 O 0.000000 22 H 2.632340 0.000000 23 H 2.661872 1.770258 0.000000 Stoichiometry C9H9NO4 Framework group C1[X(C9H9NO4)] Deg. of freedom 63 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 -3.032488 -0.621989 0.181529 2 6 0 -3.794967 0.377711 1.028804 3 1 0 -4.872029 0.228963 0.895666 4 1 0 -3.558701 0.254285 2.090597 5 1 0 -3.547432 1.402188 0.734543 6 8 0 -1.618916 -0.376844 0.393183 7 6 0 -0.777144 -1.108107 -0.351724 8 6 0 0.656220 -0.724230 -0.110597 9 6 0 1.139473 0.589994 -0.044293 10 6 0 2.465358 0.871340 0.274449 11 6 0 3.348693 -0.181181 0.507380 12 6 0 2.899180 -1.499263 0.416565 13 6 0 1.564239 -1.764220 0.111151 14 1 0 1.200848 -2.784583 0.046672 15 1 0 3.586080 -2.322945 0.587002 16 1 0 4.386368 0.031024 0.746152 17 1 0 2.787698 1.904944 0.317034 18 7 0 0.283127 1.734996 -0.401124 19 8 0 -0.566991 1.559135 -1.271236 20 8 0 0.505506 2.804173 0.164701 21 8 0 -1.104559 -2.028253 -1.069619 22 1 0 -3.244959 -0.507078 -0.885422 23 1 0 -3.251462 -1.657793 0.459802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0528024 0.5549033 0.4091973 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 428 primitive gaussians, 228 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 892.0016531679 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 228 RedAO= T EigKep= 3.82D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/556321/Gau-4069.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) = -703.935337122 A.U. after 1 cycles NFock= 1 Conv=0.69D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 228 NBasis= 228 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 228 NOA= 51 NOB= 51 NVA= 177 NVB= 177 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=353474535. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.25D-14 1.39D-09 XBig12= 1.56D+02 4.88D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.25D-14 1.39D-09 XBig12= 4.29D+01 1.77D+00. 69 vectors produced by pass 2 Test12= 1.25D-14 1.39D-09 XBig12= 4.00D-01 7.73D-02. 69 vectors produced by pass 3 Test12= 1.25D-14 1.39D-09 XBig12= 2.30D-03 4.47D-03. 69 vectors produced by pass 4 Test12= 1.25D-14 1.39D-09 XBig12= 3.87D-06 1.89D-04. 57 vectors produced by pass 5 Test12= 1.25D-14 1.39D-09 XBig12= 4.18D-09 6.84D-06. 8 vectors produced by pass 6 Test12= 1.25D-14 1.39D-09 XBig12= 3.32D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 1.25D-14 1.39D-09 XBig12= 2.70D-15 5.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.28D-15 Solved reduced A of dimension 413 with 72 vectors. Isotropic polarizability for W= 0.000000 110.49 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19742 -19.18759 -19.18657 -19.14438 -14.57689 Alpha occ. eigenvalues -- -10.32891 -10.26643 -10.24710 -10.23926 -10.22848 Alpha occ. eigenvalues -- -10.22566 -10.22512 -10.22438 -10.18661 -1.22991 Alpha occ. eigenvalues -- -1.10948 -1.05725 -1.02245 -0.90116 -0.81576 Alpha occ. eigenvalues -- -0.79866 -0.77217 -0.71381 -0.67203 -0.63184 Alpha occ. eigenvalues -- -0.61306 -0.58154 -0.56148 -0.53894 -0.52860 Alpha occ. eigenvalues -- -0.51693 -0.49703 -0.49389 -0.47756 -0.46890 Alpha occ. eigenvalues -- -0.46258 -0.42595 -0.41680 -0.40392 -0.39428 Alpha occ. eigenvalues -- -0.39229 -0.38460 -0.36365 -0.35580 -0.31833 Alpha occ. eigenvalues -- -0.31138 -0.30769 -0.30006 -0.29357 -0.27970 Alpha occ. eigenvalues -- -0.27293 Alpha virt. eigenvalues -- -0.09100 -0.04717 -0.01796 0.02681 0.07255 Alpha virt. eigenvalues -- 0.10193 0.11963 0.12812 0.13616 0.14194 Alpha virt. eigenvalues -- 0.14958 0.15619 0.16494 0.17243 0.17893 Alpha virt. eigenvalues -- 0.19361 0.22288 0.23589 0.25720 0.27578 Alpha virt. eigenvalues -- 0.28307 0.28899 0.31070 0.34564 0.36878 Alpha virt. eigenvalues -- 0.40506 0.46581 0.48683 0.49289 0.51122 Alpha virt. eigenvalues -- 0.51909 0.52319 0.52729 0.53703 0.55384 Alpha virt. eigenvalues -- 0.56175 0.56372 0.56602 0.58139 0.58183 Alpha virt. eigenvalues -- 0.58843 0.61503 0.62711 0.63848 0.64790 Alpha virt. eigenvalues -- 0.66547 0.68262 0.70301 0.72324 0.73612 Alpha virt. eigenvalues -- 0.74675 0.77147 0.80223 0.81030 0.81502 Alpha virt. eigenvalues -- 0.81805 0.82656 0.85249 0.85892 0.86666 Alpha virt. eigenvalues -- 0.88136 0.88331 0.89125 0.90216 0.91977 Alpha virt. eigenvalues -- 0.93067 0.93725 0.95111 0.97004 0.98450 Alpha virt. eigenvalues -- 1.01509 1.03237 1.04005 1.05137 1.06970 Alpha virt. eigenvalues -- 1.08579 1.09047 1.12953 1.15422 1.16655 Alpha virt. eigenvalues -- 1.18361 1.20179 1.22673 1.23398 1.25674 Alpha virt. eigenvalues -- 1.34638 1.35431 1.36073 1.38256 1.41093 Alpha virt. eigenvalues -- 1.41615 1.42305 1.44946 1.45548 1.46493 Alpha virt. eigenvalues -- 1.47270 1.52715 1.53332 1.60475 1.62537 Alpha virt. eigenvalues -- 1.67357 1.68321 1.71276 1.74054 1.75154 Alpha virt. eigenvalues -- 1.76887 1.77902 1.79693 1.81245 1.84046 Alpha virt. eigenvalues -- 1.85548 1.87466 1.88830 1.89518 1.90242 Alpha virt. eigenvalues -- 1.91600 1.94896 1.96400 1.99715 2.00057 Alpha virt. eigenvalues -- 2.02416 2.02992 2.05309 2.07166 2.08417 Alpha virt. eigenvalues -- 2.10765 2.12661 2.13751 2.14848 2.17248 Alpha virt. eigenvalues -- 2.19797 2.24791 2.25965 2.27772 2.29611 Alpha virt. eigenvalues -- 2.30895 2.31877 2.36657 2.41107 2.42725 Alpha virt. eigenvalues -- 2.49273 2.53608 2.53910 2.58242 2.61161 Alpha virt. eigenvalues -- 2.61758 2.63160 2.64344 2.66643 2.68643 Alpha virt. eigenvalues -- 2.71734 2.75804 2.80437 2.83475 2.86015 Alpha virt. eigenvalues -- 2.87875 2.90186 2.95109 3.03288 3.05201 Alpha virt. eigenvalues -- 3.13475 3.23071 3.40871 3.72456 3.85460 Alpha virt. eigenvalues -- 3.87044 4.05141 4.05808 4.09633 4.10277 Alpha virt. eigenvalues -- 4.18296 4.23426 4.33420 4.36302 4.41244 Alpha virt. eigenvalues -- 4.48225 4.71836 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.814938 0.371361 -0.029842 -0.029864 -0.029183 0.189101 2 C 0.371361 5.093281 0.365653 0.373654 0.375075 -0.042740 3 H -0.029842 0.365653 0.560827 -0.027281 -0.025913 0.002830 4 H -0.029864 0.373654 -0.027281 0.551588 -0.029624 0.000629 5 H -0.029183 0.375075 -0.025913 -0.029624 0.533917 0.000712 6 O 0.189101 -0.042740 0.002830 0.000629 0.000712 8.290093 7 C -0.012834 0.004565 -0.000044 0.000011 -0.000163 0.249279 8 C 0.006826 -0.000160 0.000005 -0.000021 -0.000022 -0.090748 9 C -0.000170 -0.000025 0.000000 0.000005 0.000015 0.005764 10 C 0.000007 0.000000 0.000000 0.000000 -0.000000 0.000170 11 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000012 12 C 0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000049 13 C -0.000085 -0.000003 -0.000000 -0.000001 0.000001 0.000509 14 H -0.000026 -0.000000 -0.000000 0.000000 0.000000 0.000300 15 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 16 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 17 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000003 18 N -0.000120 -0.000007 0.000000 0.000000 0.000115 -0.000623 19 O 0.000950 -0.000322 0.000000 0.000002 0.000516 -0.005860 20 O -0.000004 0.000006 -0.000000 -0.000000 -0.000021 -0.000259 21 O 0.003036 0.000894 0.000014 -0.000010 -0.000009 -0.076295 22 H 0.376332 -0.037009 -0.000455 0.004827 -0.005446 -0.034276 23 H 0.375982 -0.039366 0.000005 -0.005536 0.004834 -0.033678 7 8 9 10 11 12 1 C -0.012834 0.006826 -0.000170 0.000007 0.000000 0.000001 2 C 0.004565 -0.000160 -0.000025 0.000000 0.000000 -0.000000 3 H -0.000044 0.000005 0.000000 0.000000 -0.000000 0.000000 4 H 0.000011 -0.000021 0.000005 0.000000 0.000000 0.000000 5 H -0.000163 -0.000022 0.000015 -0.000000 -0.000000 0.000000 6 O 0.249279 -0.090748 0.005764 0.000170 -0.000012 -0.000049 7 C 4.427384 0.316462 -0.041062 0.005978 -0.000102 0.006136 8 C 0.316462 4.974537 0.454157 -0.042711 -0.036806 -0.027156 9 C -0.041062 0.454157 4.967128 0.471750 -0.015751 -0.047342 10 C 0.005978 -0.042711 0.471750 5.011949 0.497657 -0.026259 11 C -0.000102 -0.036806 -0.015751 0.497657 4.884945 0.531942 12 C 0.006136 -0.027156 -0.047342 -0.026259 0.531942 4.888714 13 C -0.043309 0.503942 -0.004462 -0.051032 -0.023693 0.501441 14 H -0.006089 -0.042481 0.005156 0.000432 0.004323 -0.039113 15 H -0.000144 0.003963 0.000835 0.004271 -0.041136 0.361876 16 H 0.000008 0.000807 0.003671 -0.037948 0.362306 -0.040005 17 H -0.000078 0.004847 -0.033772 0.352419 -0.035574 0.004141 18 N -0.014922 -0.046096 0.162017 -0.052844 0.004538 -0.000187 19 O 0.010101 -0.001776 -0.081432 0.003903 -0.000058 -0.000009 20 O 0.000074 0.004156 -0.091178 0.004104 0.000835 -0.000010 21 O 0.529303 -0.072640 0.002166 -0.000068 -0.000001 0.000427 22 H -0.002599 0.000093 0.000037 0.000000 -0.000000 -0.000000 23 H -0.004954 -0.000385 0.000000 0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000085 -0.000026 -0.000000 0.000000 -0.000000 -0.000120 2 C -0.000003 -0.000000 0.000000 -0.000000 0.000000 -0.000007 3 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 4 H -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 5 H 0.000001 0.000000 0.000000 -0.000000 0.000000 0.000115 6 O 0.000509 0.000300 0.000001 -0.000000 0.000003 -0.000623 7 C -0.043309 -0.006089 -0.000144 0.000008 -0.000078 -0.014922 8 C 0.503942 -0.042481 0.003963 0.000807 0.004847 -0.046096 9 C -0.004462 0.005156 0.000835 0.003671 -0.033772 0.162017 10 C -0.051032 0.000432 0.004271 -0.037948 0.352419 -0.052844 11 C -0.023693 0.004323 -0.041136 0.362306 -0.035574 0.004538 12 C 0.501441 -0.039113 0.361876 -0.040005 0.004141 -0.000187 13 C 4.954825 0.358846 -0.037942 0.004214 0.000355 0.005250 14 H 0.358846 0.542878 -0.004679 -0.000154 0.000014 -0.000053 15 H -0.037942 -0.004679 0.564098 -0.004908 -0.000142 0.000004 16 H 0.004214 -0.000154 -0.004908 0.561784 -0.004781 -0.000081 17 H 0.000355 0.000014 -0.000142 -0.004781 0.525847 -0.010545 18 N 0.005250 -0.000053 0.000004 -0.000081 -0.010545 6.025305 19 O 0.000337 0.000004 -0.000000 0.000001 0.000183 0.286190 20 O -0.000073 0.000001 -0.000000 0.000001 0.013526 0.284076 21 O 0.002645 0.008127 0.000001 -0.000000 0.000000 0.000054 22 H -0.000035 -0.000003 0.000000 -0.000000 0.000000 -0.000033 23 H 0.000063 0.000003 0.000000 -0.000000 -0.000000 0.000001 19 20 21 22 23 1 C 0.000950 -0.000004 0.003036 0.376332 0.375982 2 C -0.000322 0.000006 0.000894 -0.037009 -0.039366 3 H 0.000000 -0.000000 0.000014 -0.000455 0.000005 4 H 0.000002 -0.000000 -0.000010 0.004827 -0.005536 5 H 0.000516 -0.000021 -0.000009 -0.005446 0.004834 6 O -0.005860 -0.000259 -0.076295 -0.034276 -0.033678 7 C 0.010101 0.000074 0.529303 -0.002599 -0.004954 8 C -0.001776 0.004156 -0.072640 0.000093 -0.000385 9 C -0.081432 -0.091178 0.002166 0.000037 0.000000 10 C 0.003903 0.004104 -0.000068 0.000000 0.000000 11 C -0.000058 0.000835 -0.000001 -0.000000 -0.000000 12 C -0.000009 -0.000010 0.000427 -0.000000 0.000000 13 C 0.000337 -0.000073 0.002645 -0.000035 0.000063 14 H 0.000004 0.000001 0.008127 -0.000003 0.000003 15 H -0.000000 -0.000000 0.000001 0.000000 0.000000 16 H 0.000001 0.000001 -0.000000 -0.000000 -0.000000 17 H 0.000183 0.013526 0.000000 0.000000 -0.000000 18 N 0.286190 0.284076 0.000054 -0.000033 0.000001 19 O 8.262428 -0.089709 -0.000923 0.000617 0.000009 20 O -0.089709 8.253190 -0.000001 -0.000000 -0.000000 21 O -0.000923 -0.000001 8.068284 0.005327 0.005528 22 H 0.000617 -0.000000 0.005327 0.565261 -0.044462 23 H 0.000009 -0.000000 0.005528 -0.044462 0.581133 Mulliken charges: 1 1 C -0.036408 2 C -0.464857 3 H 0.154201 4 H 0.161620 5 H 0.175196 6 O -0.454852 7 C 0.576997 8 C 0.091208 9 C 0.242491 10 C -0.141780 11 C -0.133416 12 C -0.114548 13 C -0.171793 14 H 0.172516 15 H 0.153902 16 H 0.155084 17 H 0.183556 18 N 0.357959 19 O -0.385152 20 O -0.378713 21 O -0.475859 22 H 0.171825 23 H 0.160821 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.296238 2 C 0.026161 6 O -0.454852 7 C 0.576997 8 C 0.091208 9 C 0.242491 10 C 0.041777 11 C 0.021668 12 C 0.039354 13 C 0.000723 18 N 0.357959 19 O -0.385152 20 O -0.378713 21 O -0.475859 APT charges: 1 1 C 0.602652 2 C 0.034327 3 H -0.013752 4 H -0.004669 5 H 0.009107 6 O -0.935535 7 C 1.263476 8 C -0.095242 9 C -0.023763 10 C -0.051124 11 C -0.019756 12 C 0.038916 13 C -0.069113 14 H 0.061906 15 H 0.032123 16 H 0.033315 17 H 0.079144 18 N 1.092707 19 O -0.614130 20 O -0.604228 21 O -0.719797 22 H -0.043774 23 H -0.052789 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.506089 2 C 0.025012 6 O -0.935535 7 C 1.263476 8 C -0.095242 9 C -0.023763 10 C 0.028020 11 C 0.013558 12 C 0.071039 13 C -0.007207 18 N 1.092707 19 O -0.614130 20 O -0.604228 21 O -0.719797 Electronic spatial extent (au): = 2765.2391 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0408 Y= -1.7357 Z= 2.1769 Tot= 3.4520 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5544 YY= -86.0868 ZZ= -83.4612 XY= -2.0041 XZ= -1.3396 YZ= -3.5081 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.8131 YY= -9.7193 ZZ= -7.0937 XY= -2.0041 XZ= -1.3396 YZ= -3.5081 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5115 YYY= -12.6149 ZZZ= -4.0623 XYY= 12.1726 XXY= -1.0156 XXZ= 11.0559 XZZ= -6.4087 YZZ= 6.9611 YYZ= 8.0736 XYZ= 0.1875 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2017.0649 YYYY= -1049.2298 ZZZZ= -262.4741 XXXY= 13.8623 XXXZ= 36.1124 YYYX= -22.8338 YYYZ= -25.4585 ZZZX= -5.7294 ZZZY= -1.4080 XXYY= -517.8905 XXZZ= -439.0600 YYZZ= -224.0684 XXYZ= -11.1191 YYXZ= -9.5264 ZZXY= 5.8696 N-N= 8.920016531679D+02 E-N=-3.426903708342D+03 KE= 6.975964533253D+02 Exact polarizability: 144.383 -4.611 121.741 15.269 4.935 65.345 Approx polarizability: 207.762 2.582 212.960 40.018 21.916 115.359 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 --- -3.0530 -0.0007 0.0008 0.0013 1.5664 3.2589 Low frequencies --- 22.5697 54.4143 68.8623 Diagonal vibrational polarizability: 30.7943903 35.9116141 92.5151256 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 -- 22.5674 54.4142 68.8623 Red. masses -- 3.7221 5.7792 5.3681 Frc consts -- 0.0011 0.0101 0.0150 IR Inten -- 1.8419 0.4738 2.0571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.00 -0.14 0.10 -0.06 -0.12 -0.06 2 6 -0.02 -0.22 0.23 -0.01 0.09 -0.18 -0.23 -0.20 -0.11 3 1 -0.02 -0.22 0.22 -0.01 0.10 -0.21 -0.20 -0.37 -0.12 4 1 0.01 -0.46 0.20 -0.08 0.34 -0.14 -0.23 -0.13 -0.10 5 1 -0.06 -0.14 0.47 0.05 0.01 -0.42 -0.38 -0.17 -0.13 6 8 -0.01 -0.00 0.00 -0.00 -0.17 0.15 -0.09 0.08 -0.06 7 6 -0.01 0.05 -0.05 -0.00 0.01 -0.01 -0.03 0.02 0.08 8 6 -0.01 0.02 -0.00 -0.00 0.01 0.02 -0.03 0.05 0.06 9 6 0.02 0.01 -0.01 0.01 0.01 0.01 0.03 0.04 0.00 10 6 0.01 -0.01 0.03 0.01 -0.00 -0.01 0.07 -0.02 -0.09 11 6 -0.02 -0.02 0.09 0.01 -0.00 0.00 0.05 -0.05 -0.13 12 6 -0.05 -0.01 0.11 -0.01 -0.00 0.02 -0.02 -0.03 -0.06 13 6 -0.05 0.01 0.06 -0.01 0.01 0.02 -0.05 0.02 0.03 14 1 -0.06 0.01 0.07 -0.01 0.01 0.02 -0.10 0.04 0.07 15 1 -0.08 -0.03 0.16 -0.01 -0.01 0.03 -0.05 -0.06 -0.08 16 1 -0.03 -0.04 0.13 0.01 -0.01 -0.01 0.07 -0.09 -0.21 17 1 0.03 -0.01 0.01 0.02 -0.00 -0.03 0.12 -0.03 -0.14 18 7 0.05 0.02 -0.07 0.01 0.01 0.02 0.09 0.09 0.03 19 8 0.01 -0.02 -0.03 -0.19 -0.05 0.22 0.03 0.14 0.09 20 8 0.11 0.05 -0.16 0.18 0.08 -0.17 0.20 0.08 0.01 21 8 -0.01 0.11 -0.13 0.02 0.14 -0.18 0.03 -0.09 0.20 22 1 -0.04 0.24 0.01 0.07 -0.39 0.07 -0.07 -0.19 -0.07 23 1 0.03 -0.07 -0.25 -0.07 -0.07 0.33 0.08 -0.14 -0.03 4 5 6 A A A Frequencies -- 84.3146 115.3237 144.5412 Red. masses -- 2.4389 5.6046 5.5083 Frc consts -- 0.0102 0.0439 0.0678 IR Inten -- 2.4686 0.3338 0.2443 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.14 0.17 -0.01 -0.10 0.10 0.01 -0.01 -0.02 2 6 0.02 -0.01 0.02 -0.09 -0.04 -0.04 0.17 0.04 0.06 3 1 0.02 -0.16 0.23 -0.07 -0.16 -0.01 0.14 0.09 0.25 4 1 0.20 0.30 0.02 -0.07 0.14 -0.02 0.34 0.07 0.03 5 1 -0.14 -0.06 -0.28 -0.18 -0.06 -0.19 0.17 0.02 -0.01 6 8 0.01 0.03 -0.06 -0.02 -0.00 0.08 0.02 -0.02 -0.16 7 6 -0.01 0.02 -0.06 -0.00 0.09 0.01 0.01 -0.07 -0.11 8 6 -0.01 0.02 -0.08 0.00 0.02 0.08 -0.01 -0.01 -0.09 9 6 -0.00 0.02 -0.01 0.06 -0.00 -0.06 -0.01 -0.01 -0.18 10 6 -0.02 -0.00 0.09 0.09 -0.01 -0.20 0.00 -0.00 -0.20 11 6 -0.04 -0.02 0.10 0.06 -0.02 -0.14 -0.03 0.02 0.01 12 6 -0.04 -0.01 0.01 -0.02 -0.02 0.11 -0.07 0.01 0.24 13 6 -0.02 0.01 -0.08 -0.04 0.00 0.21 -0.04 0.00 0.14 14 1 -0.03 0.01 -0.14 -0.08 0.01 0.35 -0.06 -0.00 0.27 15 1 -0.05 -0.02 0.01 -0.05 -0.02 0.20 -0.11 0.02 0.47 16 1 -0.06 -0.03 0.19 0.09 -0.04 -0.26 -0.04 0.03 0.04 17 1 -0.02 -0.01 0.15 0.14 -0.02 -0.33 0.02 -0.01 -0.29 18 7 0.03 0.04 -0.03 0.02 -0.03 -0.02 -0.03 0.04 0.01 19 8 0.08 0.06 -0.09 0.13 0.00 -0.14 -0.16 0.18 0.11 20 8 0.01 0.02 -0.00 -0.15 -0.10 0.17 0.07 -0.04 0.12 21 8 -0.03 -0.03 0.00 0.00 0.21 -0.15 0.04 -0.15 -0.03 22 1 -0.14 -0.43 0.17 -0.01 -0.25 0.08 -0.11 -0.02 0.00 23 1 0.14 -0.10 0.46 0.05 -0.07 0.23 0.01 0.00 0.03 7 8 9 A A A Frequencies -- 209.9595 219.1732 263.8966 Red. masses -- 2.7975 4.5409 2.5052 Frc consts -- 0.0727 0.1285 0.1028 IR Inten -- 0.4051 5.1391 0.1453 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.03 -0.14 -0.03 -0.02 -0.00 -0.06 0.04 2 6 -0.01 -0.01 0.01 0.11 0.08 0.08 0.05 0.01 0.01 3 1 -0.01 -0.38 0.42 0.06 0.15 0.41 0.04 0.39 -0.33 4 1 0.40 0.28 -0.04 0.41 0.15 0.03 -0.29 -0.24 0.06 5 1 -0.44 0.01 -0.27 0.11 0.04 -0.07 0.48 -0.03 0.25 6 8 0.01 0.16 -0.14 -0.12 -0.11 -0.11 -0.01 0.03 -0.07 7 6 0.02 0.07 -0.04 -0.03 -0.07 -0.02 0.03 0.06 -0.03 8 6 0.03 0.00 0.03 -0.07 -0.01 0.18 0.00 0.09 -0.01 9 6 0.03 -0.01 0.04 -0.08 0.00 0.19 0.05 0.07 0.01 10 6 0.04 -0.01 0.01 -0.05 0.01 0.06 0.07 -0.02 0.00 11 6 0.03 -0.02 -0.02 0.02 0.02 -0.15 0.00 -0.10 -0.01 12 6 0.02 -0.02 -0.01 0.01 0.02 -0.09 -0.08 -0.07 -0.00 13 6 0.01 -0.01 0.02 -0.03 0.01 0.13 -0.09 0.03 -0.01 14 1 0.00 -0.01 0.02 -0.02 0.01 0.15 -0.17 0.06 -0.04 15 1 0.02 -0.02 -0.02 0.05 0.03 -0.23 -0.13 -0.12 -0.00 16 1 0.04 -0.03 -0.05 0.06 0.04 -0.35 0.02 -0.17 -0.02 17 1 0.04 -0.01 0.01 -0.06 0.02 0.02 0.16 -0.04 0.01 18 7 -0.03 -0.06 0.04 0.02 0.03 0.05 -0.01 0.03 0.01 19 8 -0.09 -0.16 0.12 0.12 0.01 -0.05 -0.02 -0.09 0.04 20 8 -0.05 -0.02 -0.03 0.04 0.08 -0.04 -0.12 0.07 -0.02 21 8 0.02 0.05 -0.00 0.13 -0.06 -0.11 0.12 -0.02 0.03 22 1 -0.09 -0.02 -0.01 -0.24 -0.02 -0.00 -0.08 -0.15 0.04 23 1 0.13 0.03 0.04 -0.20 -0.01 0.03 0.05 -0.05 0.14 10 11 12 A A A Frequencies -- 285.1730 309.2525 362.8498 Red. masses -- 2.5512 5.2841 6.8817 Frc consts -- 0.1222 0.2977 0.5338 IR Inten -- 0.9308 3.8821 10.8463 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.08 0.25 -0.05 -0.00 -0.04 0.11 0.13 2 6 0.06 -0.02 -0.03 0.15 -0.10 -0.08 -0.21 0.09 0.08 3 1 0.06 -0.32 0.36 0.16 -0.05 -0.28 -0.17 -0.06 -0.12 4 1 0.45 0.20 -0.09 -0.05 -0.17 -0.05 -0.40 0.10 0.12 5 1 -0.30 0.00 -0.25 0.24 -0.10 0.02 -0.31 0.12 0.13 6 8 0.04 -0.10 0.13 0.18 0.15 -0.03 0.01 0.06 -0.02 7 6 0.04 -0.00 0.05 0.06 0.01 0.01 0.10 0.02 0.06 8 6 -0.00 0.06 -0.01 -0.01 -0.08 0.10 0.04 -0.05 0.12 9 6 0.00 0.06 -0.02 -0.15 -0.04 0.12 -0.05 -0.05 -0.08 10 6 0.02 -0.03 -0.01 -0.15 -0.04 0.07 -0.07 -0.06 0.03 11 6 -0.04 -0.09 0.01 -0.09 -0.04 -0.13 -0.07 -0.05 0.07 12 6 -0.08 -0.08 -0.01 -0.02 -0.06 -0.04 0.06 -0.09 -0.08 13 6 -0.08 0.00 -0.03 -0.05 -0.09 0.14 0.05 -0.09 -0.00 14 1 -0.15 0.03 -0.06 -0.07 -0.09 0.20 0.03 -0.08 -0.05 15 1 -0.11 -0.11 0.00 0.05 -0.03 -0.12 0.12 -0.06 -0.20 16 1 -0.04 -0.14 0.03 -0.05 0.01 -0.30 -0.10 0.00 0.16 17 1 0.10 -0.05 -0.00 -0.14 -0.04 0.09 -0.05 -0.07 0.07 18 7 -0.02 0.07 -0.02 -0.10 0.03 0.01 -0.09 -0.03 -0.10 19 8 -0.01 0.04 -0.03 -0.06 0.13 -0.05 -0.16 0.18 -0.09 20 8 -0.08 0.08 -0.01 0.01 0.05 -0.06 0.03 -0.11 -0.01 21 8 0.09 -0.01 0.04 -0.08 0.07 0.00 0.39 0.02 -0.07 22 1 0.20 0.20 -0.10 0.22 -0.17 -0.01 -0.11 0.06 0.14 23 1 -0.06 0.02 -0.25 0.39 -0.07 0.06 -0.01 0.13 0.20 13 14 15 A A A Frequencies -- 397.6848 418.4326 425.0577 Red. masses -- 4.4195 7.6213 3.6587 Frc consts -- 0.4118 0.7862 0.3895 IR Inten -- 1.0502 5.1370 1.1256 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.14 0.12 -0.12 -0.07 -0.05 0.01 0.03 0.01 2 6 -0.20 0.05 0.04 0.03 -0.00 0.00 -0.03 0.01 0.00 3 1 -0.13 -0.25 -0.20 -0.00 0.17 0.12 -0.02 -0.06 -0.02 4 1 -0.42 0.12 0.10 0.14 -0.04 -0.02 -0.06 0.03 0.01 5 1 -0.45 0.13 0.09 0.17 -0.04 -0.02 -0.09 0.02 0.00 6 8 0.12 -0.05 -0.02 -0.10 -0.01 -0.05 0.03 -0.05 0.02 7 6 0.02 -0.12 -0.13 -0.05 -0.05 0.06 -0.01 0.01 -0.08 8 6 0.03 -0.04 -0.10 0.08 -0.07 0.09 0.01 0.06 -0.12 9 6 -0.02 0.01 0.10 0.09 -0.01 -0.08 0.09 0.03 -0.15 10 6 0.01 -0.03 -0.01 0.13 -0.14 0.06 0.01 0.03 0.25 11 6 0.05 -0.04 -0.09 0.20 -0.12 0.12 0.05 -0.00 -0.08 12 6 0.02 -0.03 0.11 0.27 -0.13 -0.02 -0.00 0.02 -0.13 13 6 0.03 -0.02 0.02 0.20 -0.05 0.08 -0.09 0.06 0.23 14 1 0.04 -0.02 0.04 0.21 -0.05 0.12 -0.17 0.07 0.53 15 1 -0.01 -0.03 0.22 0.26 -0.17 -0.13 -0.01 -0.02 -0.26 16 1 0.08 -0.02 -0.22 0.17 -0.04 0.21 0.08 -0.05 -0.14 17 1 0.03 -0.04 -0.03 0.17 -0.15 0.15 -0.06 0.04 0.57 18 7 -0.01 0.09 0.08 -0.06 0.14 -0.08 0.05 -0.01 -0.08 19 8 0.06 -0.01 0.04 -0.13 0.19 -0.02 -0.05 -0.01 0.01 20 8 -0.09 0.17 -0.05 -0.20 0.16 -0.06 0.01 -0.07 0.03 21 8 -0.04 -0.14 -0.09 -0.20 0.05 -0.01 -0.03 -0.05 0.01 22 1 0.03 0.15 0.12 -0.16 -0.10 -0.05 0.04 0.07 0.01 23 1 0.01 0.15 0.10 -0.10 -0.07 -0.01 -0.03 0.03 -0.03 16 17 18 A A A Frequencies -- 547.1847 581.5548 661.3205 Red. masses -- 4.5095 5.4112 6.4754 Frc consts -- 0.7955 1.0783 1.6686 IR Inten -- 0.3383 3.9538 3.8064 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.05 0.04 0.07 0.03 0.03 -0.04 -0.01 -0.01 2 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.03 0.02 0.02 3 1 0.04 -0.15 -0.13 0.03 -0.11 -0.09 -0.03 0.02 0.02 4 1 -0.12 0.02 0.02 -0.08 0.02 0.02 -0.03 0.02 0.02 5 1 -0.11 0.03 0.02 -0.09 0.02 0.01 -0.03 0.02 0.02 6 8 0.07 -0.01 -0.06 0.05 -0.05 -0.02 0.01 -0.06 -0.05 7 6 -0.02 -0.13 0.00 -0.03 -0.03 -0.09 0.06 -0.04 0.01 8 6 -0.09 0.01 0.23 -0.07 0.15 0.15 0.16 -0.10 0.13 9 6 0.03 0.02 -0.10 0.01 0.08 0.24 0.22 0.02 0.04 10 6 0.03 0.02 -0.16 0.17 0.00 0.04 0.17 0.35 0.08 11 6 -0.08 0.02 0.23 0.17 -0.04 0.03 -0.14 0.07 -0.07 12 6 -0.02 0.04 -0.22 -0.04 0.03 0.06 -0.18 0.02 0.01 13 6 -0.08 0.04 0.10 -0.04 0.19 -0.07 -0.06 -0.35 -0.05 14 1 -0.06 0.03 0.02 -0.01 0.21 -0.43 -0.04 -0.35 -0.21 15 1 0.04 0.02 -0.54 -0.17 -0.11 -0.12 0.07 0.23 0.03 16 1 -0.13 -0.02 0.46 0.25 -0.15 -0.20 -0.05 -0.27 -0.16 17 1 0.06 0.02 -0.28 0.32 -0.03 -0.28 0.24 0.33 0.07 18 7 0.09 0.05 -0.02 -0.08 -0.09 -0.09 0.04 -0.02 -0.05 19 8 0.04 -0.06 0.06 -0.14 0.09 -0.10 -0.04 0.09 0.02 20 8 -0.03 0.05 0.04 0.05 -0.18 -0.01 -0.05 -0.01 -0.03 21 8 -0.07 -0.06 -0.08 -0.09 -0.07 -0.02 -0.08 0.00 0.01 22 1 0.06 0.01 0.04 0.06 0.05 0.03 -0.07 -0.01 0.00 23 1 0.11 0.05 0.06 0.04 0.03 0.01 -0.06 0.00 0.01 19 20 21 A A A Frequencies -- 696.0867 715.6361 746.8294 Red. masses -- 6.0508 6.2277 2.8588 Frc consts -- 1.7274 1.8791 0.9395 IR Inten -- 2.8991 19.1192 49.6722 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.01 0.04 0.01 0.01 -0.00 -0.01 0.01 2 6 0.03 -0.02 -0.01 0.04 -0.03 -0.02 0.01 -0.01 -0.01 3 1 0.04 -0.08 -0.06 0.04 -0.02 -0.02 -0.00 0.03 0.01 4 1 -0.00 -0.04 -0.01 0.05 -0.02 -0.03 0.02 0.03 -0.01 5 1 -0.02 0.00 0.02 0.05 -0.04 -0.04 0.04 -0.03 -0.05 6 8 -0.01 0.08 -0.03 -0.02 0.08 0.07 -0.01 0.00 0.06 7 6 -0.05 -0.20 0.22 -0.11 0.02 0.01 -0.04 0.14 -0.15 8 6 -0.14 -0.02 0.19 -0.15 -0.14 -0.09 -0.04 -0.06 -0.01 9 6 0.02 -0.03 -0.19 0.09 -0.24 0.04 -0.02 -0.07 0.05 10 6 -0.07 -0.07 0.17 0.13 -0.05 -0.03 -0.06 -0.05 0.02 11 6 0.09 0.01 -0.18 0.25 0.08 0.06 0.00 0.03 0.06 12 6 -0.08 0.06 0.17 -0.14 0.21 -0.09 0.00 0.03 0.05 13 6 0.00 0.07 -0.19 -0.13 -0.05 -0.02 -0.00 -0.06 0.03 14 1 0.10 0.04 -0.34 0.08 -0.14 0.33 0.14 -0.09 -0.31 15 1 -0.19 0.01 0.33 -0.31 0.12 0.13 0.15 0.06 -0.45 16 1 0.10 0.02 -0.24 0.22 -0.12 0.37 0.12 0.08 -0.49 17 1 -0.20 -0.03 0.37 -0.22 0.05 0.15 -0.03 -0.04 -0.46 18 7 0.17 0.07 -0.16 -0.03 -0.10 0.12 0.17 0.04 -0.15 19 8 -0.02 -0.04 0.07 0.03 0.16 0.03 -0.02 0.02 0.07 20 8 -0.05 0.02 0.06 -0.11 0.03 -0.14 -0.08 0.01 0.03 21 8 0.03 0.01 -0.10 0.11 -0.03 -0.03 0.04 -0.03 0.05 22 1 0.02 -0.06 0.01 0.09 0.02 0.00 0.04 0.07 0.01 23 1 0.12 0.03 0.08 0.09 -0.00 -0.01 -0.01 -0.03 -0.08 22 23 24 A A A Frequencies -- 790.0854 806.4236 819.8866 Red. masses -- 4.0663 1.9298 1.1408 Frc consts -- 1.4955 0.7394 0.4518 IR Inten -- 5.3711 12.7591 0.5375 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 0.04 0.01 -0.00 0.01 -0.00 -0.05 0.05 2 6 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.03 3 1 0.04 -0.06 -0.12 0.01 -0.00 -0.03 -0.01 0.13 -0.12 4 1 -0.11 0.15 0.05 -0.03 0.06 0.02 -0.16 0.42 0.11 5 1 0.00 -0.04 -0.13 0.01 -0.02 -0.05 0.18 -0.19 -0.40 6 8 -0.01 -0.08 0.01 -0.00 -0.01 0.00 0.00 0.03 -0.02 7 6 -0.03 0.20 -0.25 -0.00 0.04 -0.05 -0.00 -0.03 0.03 8 6 -0.05 0.02 0.27 -0.00 -0.00 0.02 0.00 -0.00 -0.02 9 6 0.04 -0.04 -0.18 -0.04 0.01 0.15 0.00 0.01 0.00 10 6 -0.03 -0.02 -0.01 -0.00 -0.00 -0.05 0.01 0.01 0.01 11 6 0.02 0.01 -0.10 -0.01 0.00 -0.06 -0.00 -0.00 0.01 12 6 0.02 -0.02 0.05 0.03 -0.01 -0.08 -0.00 -0.00 0.00 13 6 0.03 -0.01 -0.03 0.02 -0.02 -0.04 -0.00 0.00 0.00 14 1 0.07 -0.01 -0.35 -0.06 -0.01 0.40 -0.00 0.00 0.02 15 1 0.02 -0.01 0.16 -0.10 0.02 0.59 0.00 -0.00 -0.03 16 1 -0.09 0.08 0.29 -0.15 0.03 0.56 0.01 -0.01 -0.05 17 1 -0.20 0.01 0.53 -0.07 0.01 0.18 0.03 0.00 -0.05 18 7 -0.07 -0.03 0.10 0.10 0.04 -0.13 -0.01 0.00 0.00 19 8 0.04 0.01 -0.01 -0.04 -0.00 0.02 -0.00 -0.00 -0.00 20 8 0.01 0.02 -0.03 -0.02 -0.02 0.03 0.01 0.00 0.00 21 8 -0.02 -0.04 0.07 -0.00 -0.01 0.01 0.00 0.00 -0.02 22 1 0.02 0.22 0.07 -0.00 0.07 0.02 -0.06 0.48 0.12 23 1 -0.02 -0.05 -0.17 -0.00 -0.02 -0.06 0.07 -0.20 -0.46 25 26 27 A A A Frequencies -- 858.4282 877.3856 892.0129 Red. masses -- 9.1589 5.3172 2.4302 Frc consts -- 3.9765 2.4117 1.1393 IR Inten -- 22.9084 15.4445 8.2973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 -0.01 -0.06 -0.01 -0.02 -0.10 -0.08 -0.07 2 6 -0.02 0.05 0.06 -0.05 -0.04 -0.04 -0.13 0.04 0.04 3 1 0.02 -0.12 -0.14 -0.13 0.33 0.29 -0.22 0.43 0.36 4 1 -0.23 0.15 0.11 0.28 -0.12 -0.12 0.16 0.01 -0.03 5 1 -0.17 0.08 0.01 0.26 -0.11 -0.04 0.16 -0.03 0.01 6 8 0.05 -0.20 -0.20 0.03 0.21 0.18 0.16 0.02 0.01 7 6 0.20 -0.01 0.11 -0.14 -0.08 -0.06 0.12 -0.02 -0.01 8 6 0.07 0.09 -0.01 -0.02 0.06 0.02 0.03 -0.01 0.02 9 6 0.01 -0.06 0.00 0.04 0.05 0.01 -0.02 -0.02 0.02 10 6 -0.12 -0.09 -0.03 0.01 0.12 -0.02 -0.00 -0.06 -0.06 11 6 -0.12 -0.02 -0.03 -0.16 -0.04 -0.06 0.06 0.01 -0.02 12 6 -0.02 -0.00 0.00 0.11 -0.14 0.03 -0.07 0.06 0.01 13 6 0.01 0.20 0.01 0.06 0.09 0.04 -0.05 0.01 0.05 14 1 -0.14 0.26 -0.06 -0.02 0.14 -0.19 0.05 0.00 -0.39 15 1 -0.08 -0.06 -0.05 0.18 -0.08 0.04 -0.08 0.02 -0.20 16 1 -0.15 0.12 -0.08 -0.22 0.05 0.11 0.01 -0.02 0.25 17 1 -0.20 -0.07 -0.05 0.12 0.08 0.15 -0.19 -0.02 0.35 18 7 0.20 -0.24 0.06 0.08 -0.12 0.04 -0.00 0.03 -0.03 19 8 0.12 0.23 0.20 0.06 0.10 0.09 -0.02 -0.02 -0.01 20 8 -0.21 -0.13 -0.22 -0.08 -0.08 -0.10 0.01 0.01 0.02 21 8 -0.07 0.16 0.11 0.03 -0.16 -0.13 -0.03 0.01 0.01 22 1 -0.16 0.06 0.03 0.17 -0.07 -0.06 0.05 -0.11 -0.10 23 1 -0.12 -0.01 -0.04 0.15 -0.05 -0.02 0.06 -0.12 -0.09 28 29 30 A A A Frequencies -- 911.1035 975.3335 1003.7218 Red. masses -- 1.6621 1.3687 1.2990 Frc consts -- 0.8129 0.7671 0.7710 IR Inten -- 0.0774 1.2325 1.3544 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.06 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 3 1 0.11 -0.20 -0.17 -0.01 0.02 0.02 0.00 -0.01 -0.01 4 1 -0.08 0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 5 1 -0.08 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 6 8 -0.07 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 7 6 -0.04 -0.02 0.05 0.00 0.00 -0.01 -0.00 -0.00 0.00 8 6 0.01 -0.00 -0.09 -0.01 0.01 0.03 0.00 0.00 -0.00 9 6 -0.01 0.01 0.07 -0.00 0.00 0.03 0.00 -0.00 -0.00 10 6 0.03 0.02 -0.10 0.03 0.00 -0.10 0.01 -0.00 -0.04 11 6 0.00 0.00 -0.04 -0.03 -0.00 0.07 -0.02 0.01 0.09 12 6 0.01 -0.02 0.06 -0.01 -0.01 0.06 0.03 -0.01 -0.11 13 6 -0.01 -0.01 0.10 0.03 0.01 -0.10 -0.02 0.00 0.06 14 1 0.09 -0.01 -0.54 -0.09 0.01 0.55 0.04 0.01 -0.39 15 1 0.12 -0.01 -0.35 0.07 -0.01 -0.30 -0.14 0.00 0.63 16 1 -0.07 0.01 0.28 0.09 -0.02 -0.44 0.13 -0.00 -0.55 17 1 -0.14 0.05 0.54 -0.17 0.04 0.58 -0.10 0.02 0.27 18 7 0.02 0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.00 19 8 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 20 8 -0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 22 1 -0.05 0.06 0.05 0.01 -0.01 -0.00 -0.01 0.00 0.00 23 1 -0.04 0.05 0.04 0.01 -0.01 -0.01 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1044.5235 1069.9713 1098.2615 Red. masses -- 3.1047 2.4714 4.5582 Frc consts -- 1.9958 1.6670 3.2393 IR Inten -- 24.7118 13.9035 42.1588 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.09 -0.08 -0.07 0.01 0.01 0.09 0.02 0.02 2 6 -0.14 0.12 0.10 0.02 -0.02 -0.02 -0.03 -0.00 -0.01 3 1 -0.19 0.35 0.29 0.03 -0.06 -0.05 -0.05 0.10 0.08 4 1 0.01 0.17 0.08 -0.00 -0.03 -0.02 0.08 -0.00 -0.03 5 1 0.00 0.11 0.16 0.00 -0.02 -0.04 0.07 -0.02 0.01 6 8 -0.10 -0.06 -0.05 0.06 0.00 -0.00 -0.11 0.03 0.03 7 6 -0.07 0.02 0.03 0.02 -0.01 0.01 0.01 -0.04 -0.01 8 6 -0.08 -0.01 -0.04 -0.02 0.04 0.01 0.14 0.12 0.03 9 6 -0.00 -0.02 0.00 -0.05 0.03 -0.02 -0.12 0.28 -0.04 10 6 0.01 0.08 0.00 -0.05 0.11 -0.01 -0.04 -0.21 -0.01 11 6 0.02 0.02 0.01 0.18 0.09 0.04 0.10 0.06 0.03 12 6 0.06 -0.08 0.01 0.08 -0.16 0.02 -0.04 0.12 -0.01 13 6 -0.02 -0.02 0.00 -0.12 -0.09 -0.04 -0.07 -0.23 -0.01 14 1 -0.07 -0.00 -0.06 -0.56 0.05 -0.04 -0.18 -0.20 -0.01 15 1 0.06 -0.09 0.02 -0.04 -0.30 -0.03 0.24 0.36 0.05 16 1 0.02 0.08 0.01 0.15 0.33 0.04 0.05 0.34 -0.02 17 1 -0.07 0.11 -0.03 -0.46 0.25 -0.16 0.35 -0.34 0.17 18 7 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.02 -0.04 0.02 19 8 -0.00 -0.00 -0.00 0.02 0.00 0.02 0.05 0.03 0.05 20 8 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.08 -0.05 21 8 0.02 0.02 0.01 -0.00 0.00 -0.00 -0.02 -0.05 -0.04 22 1 0.41 -0.21 -0.13 -0.09 0.04 0.02 0.10 -0.01 0.01 23 1 0.42 -0.16 -0.18 -0.08 0.03 0.04 0.08 0.00 -0.02 34 35 36 A A A Frequencies -- 1146.8014 1165.1619 1176.2342 Red. masses -- 2.1429 2.2909 2.3165 Frc consts -- 1.6605 1.8325 1.8883 IR Inten -- 27.8981 98.1616 6.5821 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.16 0.13 0.05 -0.04 -0.02 -0.02 0.02 0.00 2 6 -0.09 -0.12 -0.10 0.02 0.04 0.02 -0.01 -0.02 -0.01 3 1 -0.18 0.35 0.28 0.04 -0.08 -0.05 -0.02 0.04 0.01 4 1 0.43 -0.14 -0.22 -0.09 0.04 0.05 0.03 -0.00 -0.01 5 1 0.44 -0.25 -0.12 -0.10 0.08 0.06 0.05 -0.04 -0.04 6 8 -0.06 -0.06 -0.05 -0.13 0.07 0.07 0.06 -0.03 -0.03 7 6 0.04 -0.01 -0.01 0.09 -0.03 -0.05 -0.03 0.03 0.01 8 6 0.04 -0.00 0.00 0.17 -0.00 0.04 -0.10 -0.05 -0.02 9 6 0.02 -0.03 0.01 -0.02 0.01 -0.01 -0.18 0.14 -0.06 10 6 -0.02 0.01 -0.00 -0.08 0.03 -0.01 0.01 0.11 -0.00 11 6 -0.00 -0.01 -0.00 0.05 -0.04 0.01 0.07 -0.04 0.02 12 6 -0.02 -0.00 -0.00 -0.09 0.00 -0.02 -0.02 -0.02 -0.01 13 6 0.01 0.03 0.00 0.06 0.04 0.01 0.06 -0.04 0.02 14 1 -0.02 0.04 -0.01 0.11 0.03 0.03 0.64 -0.25 0.09 15 1 -0.09 -0.07 -0.02 -0.43 -0.29 -0.10 -0.28 -0.25 -0.05 16 1 0.01 -0.07 0.01 0.12 -0.41 0.05 0.15 -0.41 0.03 17 1 -0.18 0.06 -0.06 -0.55 0.19 -0.18 0.22 0.05 0.09 18 7 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.02 -0.02 -0.00 19 8 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.04 0.01 0.04 20 8 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.04 -0.02 21 8 -0.01 0.02 0.02 -0.03 -0.05 -0.03 0.02 0.03 0.03 22 1 0.03 0.13 0.14 0.02 -0.03 -0.02 -0.04 -0.00 0.01 23 1 0.06 0.16 0.12 -0.04 -0.04 -0.06 0.03 0.03 0.04 37 38 39 A A A Frequencies -- 1191.5071 1197.7225 1289.0438 Red. masses -- 1.5365 1.1318 1.9827 Frc consts -- 1.2852 0.9566 1.9410 IR Inten -- 5.6003 3.4248 178.8155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.11 0.13 0.01 0.00 -0.00 0.04 -0.01 -0.00 2 6 -0.00 0.07 -0.09 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 1 -0.01 -0.14 0.19 0.00 0.00 -0.00 -0.01 0.01 0.01 4 1 0.13 -0.36 -0.16 -0.00 0.01 0.00 0.01 0.02 0.00 5 1 -0.10 0.20 0.31 0.00 -0.00 -0.00 0.02 -0.00 0.01 6 8 0.01 0.03 -0.05 -0.01 0.01 0.01 -0.07 0.03 0.04 7 6 -0.00 -0.00 0.01 0.01 -0.00 -0.01 0.15 -0.02 -0.05 8 6 -0.01 -0.00 -0.00 0.02 -0.01 0.00 -0.03 -0.15 0.00 9 6 -0.01 0.00 -0.00 0.02 -0.02 0.01 -0.10 -0.05 -0.03 10 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 0.07 -0.00 11 6 0.00 0.00 0.00 -0.01 0.06 -0.00 0.02 0.01 0.01 12 6 0.00 -0.00 0.00 -0.05 -0.04 -0.01 0.04 0.02 0.01 13 6 0.00 -0.00 0.00 0.02 0.00 0.01 -0.03 0.06 -0.01 14 1 0.04 -0.02 0.01 0.21 -0.07 0.04 -0.53 0.24 -0.10 15 1 -0.01 -0.01 -0.00 -0.47 -0.41 -0.10 -0.00 -0.01 -0.00 16 1 -0.00 0.01 -0.00 -0.13 0.65 -0.04 0.06 -0.13 0.01 17 1 0.03 -0.00 0.01 0.28 -0.10 0.08 0.67 -0.14 0.20 18 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 19 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.02 20 8 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 21 8 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 22 1 0.40 0.34 0.11 -0.01 -0.01 -0.00 -0.11 0.02 0.02 23 1 -0.41 -0.14 -0.30 0.00 0.00 0.00 -0.16 0.03 0.02 40 41 42 A A A Frequencies -- 1307.8855 1324.3032 1365.9538 Red. masses -- 1.1213 2.4662 7.4679 Frc consts -- 1.1300 2.5483 8.2095 IR Inten -- 7.3600 298.9269 5.3119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.05 -0.02 -0.01 0.00 -0.00 -0.00 2 6 0.00 0.05 -0.06 -0.01 0.01 -0.02 0.00 0.00 -0.00 3 1 0.00 -0.08 0.08 -0.02 0.02 0.04 -0.00 0.00 0.00 4 1 0.07 -0.22 -0.11 0.03 -0.01 -0.03 0.00 0.00 -0.00 5 1 -0.07 0.14 0.18 -0.01 0.04 0.08 -0.00 0.00 0.01 6 8 0.01 -0.03 0.02 -0.07 0.04 0.05 -0.01 0.01 0.01 7 6 -0.02 0.01 0.00 0.23 -0.07 -0.05 0.04 -0.02 0.01 8 6 0.02 -0.01 0.00 -0.18 0.07 -0.02 -0.06 0.31 -0.02 9 6 -0.01 -0.00 -0.00 0.05 0.00 0.01 -0.26 -0.25 -0.06 10 6 -0.01 0.00 -0.00 0.04 0.00 0.01 0.25 -0.09 0.07 11 6 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.05 0.31 -0.01 12 6 -0.00 0.01 -0.00 0.03 -0.05 0.00 -0.20 -0.18 -0.05 13 6 0.01 0.00 0.00 -0.07 -0.02 -0.01 0.29 -0.10 0.06 14 1 -0.08 0.04 -0.01 0.57 -0.25 0.10 -0.36 0.14 -0.03 15 1 -0.03 -0.02 -0.01 0.30 0.18 0.08 0.15 0.13 0.04 16 1 0.01 -0.02 0.00 -0.06 0.21 -0.02 0.10 -0.46 0.03 17 1 0.04 -0.01 0.01 -0.23 0.09 -0.07 0.02 -0.01 -0.03 18 7 0.00 -0.00 -0.00 -0.02 0.02 -0.00 0.01 -0.00 -0.02 19 8 -0.00 0.00 -0.00 0.01 0.00 0.01 0.02 -0.01 0.02 20 8 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.01 0.03 0.01 21 8 0.00 -0.00 0.00 -0.02 0.01 0.00 -0.02 -0.01 -0.01 22 1 -0.57 0.17 0.14 -0.44 0.10 0.09 -0.04 0.01 0.01 23 1 0.64 -0.19 -0.15 -0.12 0.02 0.01 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1407.1894 1416.8434 1451.2351 Red. masses -- 11.4463 1.3761 1.3768 Frc consts -- 13.3543 1.6276 1.7085 IR Inten -- 249.8634 15.8425 5.8184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.03 -0.10 0.05 0.05 0.07 -0.05 -0.04 2 6 0.01 0.01 0.01 -0.00 0.06 0.05 -0.10 0.08 0.07 3 1 0.03 -0.05 -0.08 0.09 -0.31 -0.25 0.03 -0.40 -0.33 4 1 0.01 -0.07 -0.00 0.14 -0.26 -0.03 0.40 -0.26 -0.09 5 1 -0.01 -0.01 -0.08 0.16 -0.08 -0.26 0.41 -0.14 -0.24 6 8 0.01 -0.02 -0.02 -0.04 -0.01 -0.00 0.03 0.01 0.00 7 6 -0.03 0.01 0.01 0.08 -0.01 -0.01 -0.04 0.00 0.01 8 6 0.00 0.02 -0.01 -0.02 -0.00 -0.00 0.01 0.00 0.00 9 6 0.10 -0.12 0.03 -0.01 -0.01 -0.00 0.01 0.01 0.00 10 6 -0.02 0.00 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 11 6 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 12 6 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 13 6 0.02 -0.00 0.00 -0.02 0.01 -0.00 0.01 -0.01 0.00 14 1 -0.10 0.04 -0.02 0.08 -0.03 0.01 -0.04 0.01 -0.01 15 1 -0.04 -0.03 -0.01 0.07 0.04 0.02 -0.04 -0.03 -0.01 16 1 -0.01 0.01 0.00 -0.00 0.04 -0.00 0.00 -0.03 0.00 17 1 0.07 -0.02 -0.02 0.02 0.01 0.00 -0.02 -0.00 -0.00 18 7 -0.36 0.51 -0.16 0.01 -0.02 0.00 -0.00 0.01 0.00 19 8 0.28 -0.01 0.27 -0.01 0.00 -0.01 0.00 -0.00 0.00 20 8 -0.02 -0.37 -0.14 0.00 0.02 0.01 -0.00 -0.01 -0.00 21 8 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 22 1 0.30 -0.12 -0.06 0.50 -0.23 -0.11 -0.30 0.12 0.05 23 1 0.27 -0.07 -0.12 0.47 -0.14 -0.21 -0.29 0.07 0.11 46 47 48 A A A Frequencies -- 1487.8019 1516.1738 1524.9140 Red. masses -- 2.2405 1.0398 1.9909 Frc consts -- 2.9221 1.4083 2.7277 IR Inten -- 11.6274 5.8274 2.1526 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 0.00 0.01 -0.02 -0.01 0.03 0.03 2 6 -0.00 0.00 0.00 0.00 0.03 -0.04 -0.01 -0.01 -0.01 3 1 -0.00 -0.01 -0.01 -0.01 -0.43 0.56 0.02 -0.10 -0.06 4 1 0.01 0.01 -0.00 -0.51 -0.01 0.09 0.09 0.23 -0.00 5 1 0.02 -0.00 0.00 0.46 -0.10 -0.05 0.11 0.03 0.23 6 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 6 -0.04 0.01 -0.01 0.00 -0.00 0.00 0.03 -0.00 -0.01 8 6 0.06 -0.13 0.01 -0.00 -0.00 -0.00 -0.12 -0.07 -0.02 9 6 -0.12 0.04 -0.03 0.00 0.00 0.00 0.02 0.12 0.00 10 6 0.13 0.04 0.03 0.00 -0.00 0.00 0.11 -0.07 0.03 11 6 0.04 -0.12 0.01 -0.00 0.00 -0.00 -0.08 -0.01 -0.02 12 6 -0.15 -0.05 -0.03 0.00 0.00 0.00 0.05 0.09 0.01 13 6 0.04 0.09 0.01 0.00 -0.00 0.00 0.10 -0.06 0.02 14 1 -0.02 0.13 -0.00 -0.01 0.00 -0.00 -0.42 0.12 -0.08 15 1 0.35 0.41 0.07 -0.00 -0.00 -0.00 -0.30 -0.20 -0.07 16 1 -0.10 0.65 -0.04 -0.00 -0.00 -0.00 -0.11 0.02 -0.02 17 1 -0.30 0.20 -0.09 -0.01 0.00 -0.00 -0.39 0.09 -0.11 18 7 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 0.02 19 8 0.02 -0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.01 20 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 21 8 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.01 0.01 22 1 -0.01 0.03 0.00 0.00 -0.01 -0.02 -0.08 -0.35 -0.01 23 1 -0.03 0.01 0.03 0.00 0.03 0.05 -0.08 -0.06 -0.34 49 50 51 A A A Frequencies -- 1526.7225 1543.5323 1625.9188 Red. masses -- 1.1910 1.0911 7.4338 Frc consts -- 1.6357 1.5316 11.5786 IR Inten -- 0.4660 4.5684 74.0720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.02 -0.04 -0.04 -0.04 -0.01 0.00 0.00 2 6 -0.03 -0.02 -0.02 -0.02 -0.02 -0.02 0.00 -0.00 -0.00 3 1 0.03 -0.23 -0.11 0.02 -0.18 -0.13 0.00 0.00 -0.01 4 1 0.19 0.46 -0.01 0.17 0.38 -0.00 0.01 0.02 -0.00 5 1 0.27 0.05 0.46 0.19 0.05 0.38 -0.01 0.01 0.02 6 8 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 7 6 -0.02 0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.02 8 6 0.05 0.03 0.01 -0.02 -0.01 -0.00 0.02 -0.27 0.01 9 6 -0.01 -0.05 -0.00 0.00 0.01 -0.00 0.11 0.19 0.02 10 6 -0.04 0.03 -0.01 0.01 -0.01 0.00 -0.00 -0.15 0.00 11 6 0.03 0.00 0.01 -0.01 -0.00 -0.00 -0.01 0.35 -0.01 12 6 -0.02 -0.03 -0.00 0.01 0.01 0.00 -0.12 -0.26 -0.02 13 6 -0.04 0.02 -0.01 0.01 -0.01 0.00 -0.05 0.16 -0.01 14 1 0.16 -0.05 0.03 -0.03 0.01 -0.01 0.24 0.07 0.05 15 1 0.11 0.08 0.03 -0.03 -0.02 -0.01 0.35 0.11 0.08 16 1 0.04 -0.01 0.01 -0.01 -0.00 -0.00 0.15 -0.45 0.04 17 1 0.15 -0.04 0.04 -0.03 0.01 -0.01 -0.06 -0.14 -0.02 18 7 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.15 0.20 0.22 19 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.11 -0.02 -0.11 20 8 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.03 -0.15 -0.08 21 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.02 22 1 -0.12 -0.38 -0.01 0.27 0.47 -0.03 0.02 -0.01 -0.00 23 1 -0.12 -0.07 -0.37 0.26 0.05 0.47 0.02 -0.01 -0.00 52 53 54 A A A Frequencies -- 1640.4999 1669.5371 1812.1475 Red. masses -- 7.3389 7.8766 12.4300 Frc consts -- 11.6368 12.9354 24.0496 IR Inten -- 132.4450 43.0938 226.1871 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 0.03 0.01 0.01 2 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 3 1 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.02 0.04 0.04 4 1 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.02 -0.03 -0.02 5 1 -0.01 0.01 0.02 0.00 -0.00 -0.01 0.02 -0.02 -0.02 6 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.05 -0.04 7 6 0.04 0.00 0.02 0.02 -0.01 -0.02 0.23 0.62 0.47 8 6 -0.14 0.15 -0.03 -0.20 -0.10 -0.04 -0.04 -0.06 -0.02 9 6 0.07 -0.08 0.02 0.29 0.19 0.08 -0.01 0.01 -0.00 10 6 -0.22 0.16 -0.06 -0.27 -0.01 -0.07 0.01 -0.01 0.01 11 6 0.13 -0.24 0.04 0.12 0.08 0.03 -0.00 0.01 -0.00 12 6 -0.15 0.07 -0.04 -0.25 -0.15 -0.06 0.00 -0.02 0.00 13 6 0.27 -0.12 0.06 0.27 -0.00 0.06 -0.01 0.02 0.00 14 1 -0.38 0.12 -0.07 -0.29 0.21 -0.06 0.07 0.01 -0.00 15 1 -0.02 0.21 -0.00 0.22 0.27 0.05 0.04 0.02 0.01 16 1 0.02 0.41 0.00 0.17 -0.06 0.05 0.00 -0.01 -0.00 17 1 0.29 0.01 0.07 0.26 -0.21 0.09 -0.01 0.00 0.00 18 7 0.20 0.19 0.24 -0.18 -0.21 -0.20 -0.01 -0.01 -0.01 19 8 -0.13 -0.03 -0.13 0.09 0.03 0.09 0.01 0.00 0.00 20 8 -0.03 -0.13 -0.07 0.04 0.12 0.07 0.00 0.00 0.00 21 8 -0.01 -0.01 -0.01 0.01 0.02 0.01 -0.15 -0.39 -0.30 22 1 -0.00 -0.01 -0.00 0.02 0.01 -0.00 -0.14 0.01 0.07 23 1 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.14 0.06 -0.00 55 56 57 A A A Frequencies -- 3062.9536 3078.0769 3119.3944 Red. masses -- 1.0354 1.0586 1.1075 Frc consts -- 5.7233 5.9095 6.3497 IR Inten -- 15.0333 16.7879 3.3131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.02 -0.05 -0.03 -0.00 0.05 -0.07 2 6 -0.03 0.03 0.03 0.01 0.01 0.00 0.01 -0.03 0.04 3 1 0.60 0.09 0.08 -0.08 -0.01 -0.01 -0.12 -0.02 -0.01 4 1 -0.13 0.07 -0.56 -0.01 0.01 -0.04 -0.09 0.05 -0.38 5 1 -0.13 -0.49 0.15 -0.01 -0.06 0.02 0.08 0.28 -0.08 6 8 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 14 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 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 -0.00 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 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 22 1 -0.00 0.00 0.00 0.11 -0.09 0.60 0.12 -0.07 0.65 23 1 -0.00 -0.01 0.01 0.15 0.73 -0.22 -0.10 -0.51 0.13 58 59 60 A A A Frequencies -- 3134.0439 3146.6927 3201.9263 Red. masses -- 1.1018 1.1058 1.0871 Frc consts -- 6.3761 6.4509 6.5669 IR Inten -- 24.7310 31.0279 2.5849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.02 0.00 -0.03 0.04 -0.00 0.00 -0.00 2 6 -0.08 -0.03 -0.04 -0.01 -0.06 0.06 -0.00 0.00 -0.00 3 1 0.75 0.10 0.09 0.11 0.01 0.02 0.00 -0.00 -0.00 4 1 0.09 -0.06 0.46 -0.12 0.05 -0.51 -0.00 -0.00 -0.00 5 1 0.07 0.35 -0.11 0.16 0.65 -0.18 -0.00 -0.00 0.00 6 8 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 0.00 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 0.01 0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.05 -0.01 -0.01 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.05 0.01 13 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.02 0.00 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.23 -0.01 15 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.48 0.57 -0.12 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.57 0.11 0.13 17 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.09 -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 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 22 1 0.04 -0.02 0.22 -0.06 0.04 -0.34 0.00 0.00 0.00 23 1 -0.01 -0.03 0.01 0.06 0.30 -0.08 -0.00 -0.00 0.00 61 62 63 A A A Frequencies -- 3215.9229 3226.8894 3244.3481 Red. masses -- 1.0922 1.0946 1.0932 Frc consts -- 6.6553 6.7155 6.7798 IR Inten -- 9.6583 5.3048 1.1850 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 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 8 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.03 -0.08 -0.00 11 6 -0.06 -0.01 -0.01 0.02 0.01 0.00 -0.02 -0.00 -0.00 12 6 -0.02 0.03 -0.01 0.03 -0.03 0.01 -0.00 0.00 -0.00 13 6 -0.01 -0.03 -0.00 -0.03 -0.07 -0.00 0.00 0.00 0.00 14 1 0.14 0.39 0.02 0.29 0.82 0.05 -0.02 -0.04 -0.00 15 1 0.30 -0.37 0.07 -0.28 0.33 -0.07 0.03 -0.04 0.01 16 1 0.72 0.15 0.16 -0.17 -0.04 -0.04 0.19 0.04 0.05 17 1 -0.05 -0.16 -0.01 0.03 0.10 0.00 0.29 0.93 0.04 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 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 1 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 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 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 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 195.05316 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1714.225984 3252.352618 4410.442075 X 0.999862 -0.013925 -0.009045 Y 0.013941 0.999901 0.001710 Z 0.009020 -0.001836 0.999958 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05053 0.02663 0.01964 Rotational constants (GHZ): 1.05280 0.55490 0.40920 Zero-point vibrational energy 458735.8 (Joules/Mol) 109.64048 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 32.47 78.29 99.08 121.31 165.93 (Kelvin) 207.96 302.08 315.34 379.69 410.30 444.95 522.06 572.18 602.03 611.56 787.28 836.73 951.49 1001.51 1029.64 1074.52 1136.76 1160.26 1179.63 1235.09 1262.36 1283.41 1310.87 1403.29 1444.13 1502.84 1539.45 1580.15 1649.99 1676.41 1692.34 1714.31 1723.26 1854.65 1881.76 1905.38 1965.30 2024.63 2038.52 2088.00 2140.62 2181.44 2194.01 2196.61 2220.80 2339.33 2360.31 2402.09 2607.28 4406.91 4428.67 4488.11 4509.19 4527.39 4606.86 4627.00 4642.77 4667.89 Zero-point correction= 0.174723 (Hartree/Particle) Thermal correction to Energy= 0.187437 Thermal correction to Enthalpy= 0.188381 Thermal correction to Gibbs Free Energy= 0.133789 Sum of electronic and zero-point Energies= -703.760614 Sum of electronic and thermal Energies= -703.747900 Sum of electronic and thermal Enthalpies= -703.746956 Sum of electronic and thermal Free Energies= -703.801548 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 117.619 45.975 114.899 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.709 Rotational 0.889 2.981 31.575 Vibrational 115.841 40.013 41.614 Vibration 1 0.593 1.985 6.394 Vibration 2 0.596 1.976 4.650 Vibration 3 0.598 1.969 4.186 Vibration 4 0.601 1.960 3.788 Vibration 5 0.608 1.937 3.177 Vibration 6 0.616 1.909 2.743 Vibration 7 0.642 1.826 2.044 Vibration 8 0.647 1.812 1.966 Vibration 9 0.670 1.739 1.636 Vibration 10 0.683 1.701 1.502 Vibration 11 0.699 1.656 1.366 Vibration 12 0.737 1.549 1.110 Vibration 13 0.764 1.475 0.971 Vibration 14 0.781 1.430 0.897 Vibration 15 0.787 1.416 0.875 Vibration 16 0.902 1.146 0.550 Vibration 17 0.938 1.071 0.482 Q Log10(Q) Ln(Q) Total Bot 0.289322D-61 -61.538619 -141.697906 Total V=0 0.673619D+19 18.828414 43.354026 Vib (Bot) 0.152222D-75 -75.817522 -174.576295 Vib (Bot) 1 0.917793D+01 0.962745 2.216802 Vib (Bot) 2 0.379736D+01 0.579482 1.334307 Vib (Bot) 3 0.299546D+01 0.476464 1.097098 Vib (Bot) 4 0.244088D+01 0.387547 0.892360 Vib (Bot) 5 0.177391D+01 0.248933 0.573188 Vib (Bot) 6 0.140502D+01 0.147681 0.340049 Vib (Bot) 7 0.945988D+00 -0.024114 -0.055525 Vib (Bot) 8 0.902811D+00 -0.044403 -0.102242 Vib (Bot) 9 0.734595D+00 -0.133952 -0.308437 Vib (Bot) 10 0.672340D+00 -0.172411 -0.396992 Vib (Bot) 11 0.611716D+00 -0.213450 -0.491488 Vib (Bot) 12 0.504180D+00 -0.297414 -0.684822 Vib (Bot) 13 0.448943D+00 -0.347809 -0.800860 Vib (Bot) 14 0.420137D+00 -0.376609 -0.867173 Vib (Bot) 15 0.411493D+00 -0.385638 -0.887964 Vib (Bot) 16 0.287574D+00 -0.541251 -1.246275 Vib (Bot) 17 0.261617D+00 -0.582334 -1.340875 Vib (V=0) 0.354414D+05 4.549511 10.475637 Vib (V=0) 1 0.969154D+01 0.986393 2.271253 Vib (V=0) 2 0.433014D+01 0.636502 1.465600 Vib (V=0) 3 0.353690D+01 0.548623 1.263252 Vib (V=0) 4 0.299157D+01 0.475899 1.095797 Vib (V=0) 5 0.234303D+01 0.369778 0.851446 Vib (V=0) 6 0.199133D+01 0.299144 0.688804 Vib (V=0) 7 0.157000D+01 0.195899 0.451074 Vib (V=0) 8 0.153202D+01 0.185265 0.426588 Vib (V=0) 9 0.138861D+01 0.142581 0.328304 Vib (V=0) 10 0.133788D+01 0.126417 0.291085 Vib (V=0) 11 0.129006D+01 0.110610 0.254689 Vib (V=0) 12 0.121007D+01 0.082810 0.190677 Vib (V=0) 13 0.117197D+01 0.068918 0.158690 Vib (V=0) 14 0.115308D+01 0.061860 0.142438 Vib (V=0) 15 0.114755D+01 0.059773 0.137633 Vib (V=0) 16 0.107680D+01 0.032135 0.073994 Vib (V=0) 17 0.106431D+01 0.027067 0.062325 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107074D+09 8.029683 18.489029 Rotational 0.177509D+07 6.249220 14.389360 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010012 -0.000000696 -0.000009503 2 6 0.000002224 0.000004652 0.000001273 3 1 -0.000002126 -0.000001616 0.000001260 4 1 0.000001264 0.000000436 0.000001488 5 1 -0.000001420 -0.000000966 -0.000000888 6 8 0.000006985 0.000006734 0.000013758 7 6 -0.000004659 -0.000006931 -0.000008427 8 6 0.000008532 -0.000000397 -0.000012461 9 6 -0.000004393 0.000005833 -0.000010667 10 6 0.000007598 -0.000004717 0.000008910 11 6 0.000000459 0.000003960 -0.000005282 12 6 -0.000003282 -0.000001319 -0.000000777 13 6 -0.000004206 -0.000000076 0.000004190 14 1 0.000001167 -0.000000427 0.000001256 15 1 0.000001505 0.000000485 0.000000083 16 1 -0.000000624 -0.000001553 0.000001791 17 1 -0.000002096 0.000000450 -0.000003777 18 7 0.000001758 0.000005003 0.000011500 19 8 -0.000008203 0.000000257 0.000004560 20 8 0.000006351 -0.000009631 -0.000002839 21 8 0.000001832 0.000001323 0.000001497 22 1 0.000002246 -0.000000623 0.000002661 23 1 -0.000000903 -0.000000181 0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013758 RMS 0.000005033 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014163 RMS 0.000003240 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 --- 0.00144 0.00211 0.00273 0.00798 0.01739 Eigenvalues --- 0.01790 0.01858 0.02081 0.02092 0.02245 Eigenvalues --- 0.02595 0.02703 0.02780 0.03324 0.04536 Eigenvalues --- 0.04674 0.04812 0.06187 0.06768 0.09685 Eigenvalues --- 0.11078 0.11356 0.11625 0.12161 0.12484 Eigenvalues --- 0.12613 0.12972 0.13762 0.17027 0.17220 Eigenvalues --- 0.18722 0.19139 0.19174 0.19764 0.22813 Eigenvalues --- 0.23292 0.23674 0.24366 0.24638 0.27181 Eigenvalues --- 0.30681 0.32789 0.33720 0.34159 0.34210 Eigenvalues --- 0.34278 0.34994 0.35779 0.36226 0.36340 Eigenvalues --- 0.36547 0.36722 0.36937 0.38529 0.43112 Eigenvalues --- 0.45333 0.46612 0.47358 0.49905 0.51730 Eigenvalues --- 0.61289 0.78171 0.87925 Angle between quadratic step and forces= 76.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041520 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86507 0.00000 0.00000 0.00001 0.00001 2.86509 R2 2.74048 -0.00001 0.00000 -0.00004 -0.00004 2.74044 R3 2.06727 0.00000 0.00000 0.00001 0.00001 2.06728 R4 2.06860 -0.00000 0.00000 -0.00001 -0.00001 2.06860 R5 2.07002 -0.00000 0.00000 -0.00000 -0.00000 2.07001 R6 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06876 R7 2.06786 0.00000 0.00000 0.00000 0.00000 2.06787 R8 2.53407 0.00001 0.00000 0.00004 0.00004 2.53411 R9 2.84090 -0.00000 0.00000 -0.00001 -0.00001 2.84089 R10 2.29058 0.00000 0.00000 -0.00001 -0.00001 2.29058 R11 2.64906 0.00000 0.00000 0.00001 0.00001 2.64908 R12 2.64241 -0.00000 0.00000 -0.00002 -0.00002 2.64239 R13 2.63122 -0.00000 0.00000 -0.00002 -0.00002 2.63120 R14 2.78482 0.00001 0.00000 0.00006 0.00006 2.78488 R15 2.63367 0.00000 0.00000 0.00002 0.00002 2.63369 R16 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R17 2.63727 -0.00000 0.00000 -0.00001 -0.00001 2.63726 R18 2.05173 -0.00000 0.00000 -0.00000 -0.00000 2.05173 R19 2.63584 0.00000 0.00000 0.00001 0.00001 2.63585 R20 2.05219 -0.00000 0.00000 -0.00000 -0.00000 2.05219 R21 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R22 2.32269 -0.00000 0.00000 -0.00001 -0.00001 2.32268 R23 2.32425 -0.00001 0.00000 -0.00002 -0.00002 2.32423 A1 1.87254 0.00000 0.00000 0.00001 0.00001 1.87255 A2 1.95855 -0.00000 0.00000 -0.00005 -0.00005 1.95850 A3 1.96195 0.00000 0.00000 0.00001 0.00001 1.96196 A4 1.89010 0.00000 0.00000 0.00001 0.00001 1.89011 A5 1.89425 0.00000 0.00000 0.00003 0.00003 1.89427 A6 1.88439 0.00000 0.00000 -0.00000 -0.00000 1.88438 A7 1.91456 0.00000 0.00000 -0.00000 -0.00000 1.91455 A8 1.93814 0.00000 0.00000 0.00004 0.00004 1.93818 A9 1.93187 -0.00000 0.00000 -0.00004 -0.00004 1.93184 A10 1.89102 -0.00000 0.00000 0.00001 0.00001 1.89103 A11 1.89323 0.00000 0.00000 -0.00002 -0.00002 1.89320 A12 1.89394 0.00000 0.00000 0.00001 0.00001 1.89395 A13 2.02486 -0.00000 0.00000 -0.00002 -0.00002 2.02484 A14 1.94998 -0.00000 0.00000 -0.00002 -0.00002 1.94996 A15 2.18145 -0.00000 0.00000 -0.00001 -0.00001 2.18144 A16 2.14883 0.00000 0.00000 0.00003 0.00003 2.14886 A17 2.18421 -0.00001 0.00000 -0.00006 -0.00006 2.18415 A18 2.04279 0.00001 0.00000 0.00006 0.00006 2.04285 A19 2.05546 -0.00000 0.00000 -0.00000 -0.00000 2.05546 A20 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A21 2.11373 0.00000 0.00000 0.00001 0.00001 2.11374 A22 2.03956 -0.00000 0.00000 -0.00001 -0.00001 2.03955 A23 2.08198 0.00000 0.00000 0.00000 0.00000 2.08198 A24 2.07719 0.00000 0.00000 0.00004 0.00004 2.07723 A25 2.12385 -0.00000 0.00000 -0.00004 -0.00004 2.12381 A26 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A27 2.08853 -0.00000 0.00000 -0.00002 -0.00002 2.08851 A28 2.10220 0.00000 0.00000 0.00002 0.00002 2.10223 A29 2.09662 -0.00000 0.00000 -0.00001 -0.00001 2.09661 A30 2.09718 0.00000 0.00000 0.00002 0.00002 2.09720 A31 2.08938 -0.00000 0.00000 -0.00001 -0.00001 2.08937 A32 2.11173 0.00000 0.00000 0.00001 0.00001 2.11173 A33 2.06293 -0.00000 0.00000 -0.00001 -0.00001 2.06292 A34 2.10850 0.00000 0.00000 0.00000 0.00000 2.10851 A35 2.05123 0.00001 0.00000 0.00002 0.00002 2.05125 A36 2.04762 0.00000 0.00000 0.00001 0.00001 2.04763 A37 2.18353 -0.00001 0.00000 -0.00003 -0.00003 2.18350 D1 3.13850 -0.00000 0.00000 -0.00043 -0.00043 3.13807 D2 -1.05490 -0.00000 0.00000 -0.00040 -0.00040 -1.05530 D3 1.04994 -0.00000 0.00000 -0.00038 -0.00038 1.04956 D4 1.06449 -0.00000 0.00000 -0.00042 -0.00042 1.06407 D5 -3.12892 -0.00000 0.00000 -0.00038 -0.00038 -3.12930 D6 -1.02407 -0.00000 0.00000 -0.00037 -0.00037 -1.02444 D7 -1.06359 -0.00000 0.00000 -0.00039 -0.00039 -1.06397 D8 1.02619 0.00000 0.00000 -0.00035 -0.00035 1.02584 D9 3.13104 0.00000 0.00000 -0.00034 -0.00034 3.13070 D10 -3.06193 0.00000 0.00000 -0.00041 -0.00041 -3.06233 D11 -0.94430 -0.00000 0.00000 -0.00045 -0.00045 -0.94475 D12 1.09719 -0.00000 0.00000 -0.00044 -0.00044 1.09675 D13 3.08678 -0.00000 0.00000 -0.00014 -0.00014 3.08664 D14 -0.13495 -0.00000 0.00000 -0.00013 -0.00013 -0.13508 D15 -0.79080 0.00000 0.00000 -0.00013 -0.00013 -0.79093 D16 2.30903 -0.00000 0.00000 -0.00015 -0.00015 2.30888 D17 2.42918 -0.00000 0.00000 -0.00014 -0.00014 2.42904 D18 -0.75417 -0.00000 0.00000 -0.00016 -0.00016 -0.75433 D19 3.06250 -0.00000 0.00000 0.00000 0.00000 3.06250 D20 -0.15321 -0.00000 0.00000 -0.00005 -0.00005 -0.15325 D21 -0.03705 0.00000 0.00000 0.00002 0.00002 -0.03703 D22 3.03042 -0.00000 0.00000 -0.00003 -0.00003 3.03040 D23 -3.07922 0.00000 0.00000 0.00002 0.00002 -3.07920 D24 0.05445 0.00000 0.00000 0.00001 0.00001 0.05447 D25 0.02378 -0.00000 0.00000 0.00000 0.00000 0.02378 D26 -3.12573 -0.00000 0.00000 -0.00000 -0.00000 -3.12574 D27 0.02430 -0.00000 0.00000 -0.00004 -0.00004 0.02426 D28 -3.13666 -0.00000 0.00000 -0.00003 -0.00003 -3.13669 D29 -3.04617 -0.00000 0.00000 0.00001 0.00001 -3.04617 D30 0.07606 -0.00000 0.00000 0.00001 0.00001 0.07607 D31 -0.55619 -0.00000 0.00000 0.00013 0.00013 -0.55606 D32 2.62635 0.00000 0.00000 0.00020 0.00020 2.62655 D33 2.51488 -0.00000 0.00000 0.00009 0.00009 2.51497 D34 -0.58576 0.00000 0.00000 0.00015 0.00015 -0.58561 D35 0.00244 0.00000 0.00000 0.00004 0.00004 0.00248 D36 3.13046 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D37 -3.11925 0.00000 0.00000 0.00003 0.00003 -3.11922 D38 0.00876 -0.00000 0.00000 -0.00001 -0.00001 0.00875 D39 -0.01518 -0.00000 0.00000 -0.00002 -0.00002 -0.01519 D40 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D41 3.14011 0.00000 0.00000 0.00002 0.00002 3.14013 D42 0.00255 0.00000 0.00000 0.00004 0.00004 0.00259 D43 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D44 -3.13179 0.00000 0.00000 0.00000 0.00000 -3.13178 D45 3.13925 -0.00000 0.00000 -0.00002 -0.00002 3.13923 D46 0.00579 -0.00000 0.00000 -0.00001 -0.00001 0.00577 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002058 0.001800 NO RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-5.599723D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5161 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4502 -DE/DX = 0.0 ! ! R3 R(1,22) 1.094 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0954 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0947 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0943 -DE/DX = 0.0 ! ! R8 R(6,7) 1.341 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5033 -DE/DX = 0.0 ! ! R10 R(7,21) 1.2121 -DE/DX = 0.0 ! ! R11 R(8,9) 1.4018 -DE/DX = 0.0 ! ! R12 R(8,13) 1.3983 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3924 -DE/DX = 0.0 ! ! R14 R(9,18) 1.4737 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3937 -DE/DX = 0.0 ! ! R16 R(10,17) 1.0835 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3956 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0857 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3948 -DE/DX = 0.0 ! ! R20 R(12,15) 1.086 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0851 -DE/DX = 0.0 ! ! R22 R(18,19) 1.2291 -DE/DX = 0.0 ! ! R23 R(18,20) 1.2299 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.2894 -DE/DX = 0.0 ! ! A2 A(2,1,22) 112.2138 -DE/DX = 0.0 ! ! A3 A(2,1,23) 112.4123 -DE/DX = 0.0 ! ! A4 A(6,1,22) 108.2952 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.5338 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.9673 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.6958 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0498 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.6861 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.348 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.4726 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.5154 -DE/DX = 0.0 ! ! A13 A(1,6,7) 116.0146 -DE/DX = 0.0 ! ! A14 A(6,7,8) 111.7245 -DE/DX = 0.0 ! ! A15 A(6,7,21) 124.9875 -DE/DX = 0.0 ! ! A16 A(8,7,21) 123.1208 -DE/DX = 0.0 ! ! A17 A(7,8,9) 125.1427 -DE/DX = 0.0 ! ! A18 A(7,8,13) 117.0468 -DE/DX = 0.0 ! ! A19 A(9,8,13) 117.7694 -DE/DX = 0.0 ! ! A20 A(8,9,10) 121.906 -DE/DX = 0.0 ! ! A21 A(8,9,18) 121.1082 -DE/DX = 0.0 ! ! A22 A(10,9,18) 116.8574 -DE/DX = 0.0 ! ! A23 A(9,10,11) 119.2888 -DE/DX = 0.0 ! ! A24 A(9,10,17) 119.0165 -DE/DX = 0.0 ! ! A25 A(11,10,17) 121.6851 -DE/DX = 0.0 ! ! A26 A(10,11,12) 119.8839 -DE/DX = 0.0 ! ! A27 A(10,11,16) 119.6627 -DE/DX = 0.0 ! ! A28 A(12,11,16) 120.4487 -DE/DX = 0.0 ! ! A29 A(11,12,13) 120.127 -DE/DX = 0.0 ! ! A30 A(11,12,15) 120.1605 -DE/DX = 0.0 ! ! A31 A(13,12,15) 119.7121 -DE/DX = 0.0 ! ! A32 A(8,13,12) 120.9935 -DE/DX = 0.0 ! ! A33 A(8,13,14) 118.1964 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.8086 -DE/DX = 0.0 ! ! A35 A(9,18,19) 117.5278 -DE/DX = 0.0 ! ! A36 A(9,18,20) 117.3204 -DE/DX = 0.0 ! ! A37 A(19,18,20) 125.1054 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.7983 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.4644 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.1352 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 60.9668 -DE/DX = 0.0 ! ! D5 D(22,1,2,4) -179.2959 -DE/DX = 0.0 ! ! D6 D(22,1,2,5) -58.6963 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -60.9611 -DE/DX = 0.0 ! ! D8 D(23,1,2,4) 58.7762 -DE/DX = 0.0 ! ! D9 D(23,1,2,5) 179.3758 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -175.4588 -DE/DX = 0.0 ! ! D11 D(22,1,6,7) -54.1302 -DE/DX = 0.0 ! ! D12 D(23,1,6,7) 62.839 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 176.8517 -DE/DX = 0.0 ! ! D14 D(1,6,7,21) -7.7395 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) -45.3172 -DE/DX = 0.0 ! ! D16 D(6,7,8,13) 132.2889 -DE/DX = 0.0 ! ! D17 D(21,7,8,9) 139.1738 -DE/DX = 0.0 ! ! D18 D(21,7,8,13) -43.2201 -DE/DX = 0.0 ! ! D19 D(7,8,9,10) 175.4685 -DE/DX = 0.0 ! ! D20 D(7,8,9,18) -8.7807 -DE/DX = 0.0 ! ! D21 D(13,8,9,10) -2.1219 -DE/DX = 0.0 ! ! D22 D(13,8,9,18) 173.6289 -DE/DX = 0.0 ! ! D23 D(7,8,13,12) -176.4252 -DE/DX = 0.0 ! ! D24 D(7,8,13,14) 3.1207 -DE/DX = 0.0 ! ! D25 D(9,8,13,12) 1.3626 -DE/DX = 0.0 ! ! D26 D(9,8,13,14) -179.0915 -DE/DX = 0.0 ! ! D27 D(8,9,10,11) 1.3898 -DE/DX = 0.0 ! ! D28 D(8,9,10,17) -179.7191 -DE/DX = 0.0 ! ! D29 D(18,9,10,11) -174.5324 -DE/DX = 0.0 ! ! D30 D(18,9,10,17) 4.3586 -DE/DX = 0.0 ! ! D31 D(8,9,18,19) -31.8597 -DE/DX = 0.0 ! ! D32 D(8,9,18,20) 150.4903 -DE/DX = 0.0 ! ! D33 D(10,9,18,19) 144.0973 -DE/DX = 0.0 ! ! D34 D(10,9,18,20) -33.5527 -DE/DX = 0.0 ! ! D35 D(9,10,11,12) 0.1421 -DE/DX = 0.0 ! ! D36 D(9,10,11,16) 179.3619 -DE/DX = 0.0 ! ! D37 D(17,10,11,12) -178.7182 -DE/DX = 0.0 ! ! D38 D(17,10,11,16) 0.5015 -DE/DX = 0.0 ! ! D39 D(10,11,12,13) -0.8706 -DE/DX = 0.0 ! ! D40 D(10,11,12,15) 179.3617 -DE/DX = 0.0 ! ! D41 D(16,11,12,13) 179.9159 -DE/DX = 0.0 ! ! D42 D(16,11,12,15) 0.1482 -DE/DX = 0.0 ! ! D43 D(11,12,13,8) 0.0961 -DE/DX = 0.0 ! ! D44 D(11,12,13,14) -179.438 -DE/DX = 0.0 ! ! D45 D(15,12,13,8) 179.8649 -DE/DX = 0.0 ! ! D46 D(15,12,13,14) 0.3308 -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 0.135813D+01 0.345202D+01 0.115147D+02 x -0.278450D+00 -0.707749D+00 -0.236080D+01 y 0.911624D+00 0.231712D+01 0.772907D+01 z -0.967431D+00 -0.245896D+01 -0.820222D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.110490D+03 0.163729D+02 0.182173D+02 aniso 0.761993D+02 0.112916D+02 0.125636D+02 xx 0.133252D+03 0.197460D+02 0.219703D+02 yx -0.986046D+01 -0.146117D+01 -0.162577D+01 yy 0.643119D+02 0.953003D+01 0.106036D+02 zx 0.118030D+02 0.174902D+01 0.194605D+01 zy -0.997511D+01 -0.147816D+01 -0.164467D+01 zz 0.133905D+03 0.198427D+02 0.220779D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.35252115 0.08891677 -0.17262973 6 -0.93782616 -2.60158300 -0.96462683 1 0.57456073 -3.31421753 -2.18520411 1 -1.08624164 -3.84518244 0.68194864 1 -2.71880901 -2.68370222 -2.01219982 8 -2.41199908 0.93367518 1.42585908 6 -2.31840707 3.35317851 2.17336929 6 -4.60563420 4.07224330 3.69727178 6 -7.10790274 3.47268352 3.06741314 6 -9.11998008 4.05132201 4.66116155 6 -8.64894953 5.31084512 6.92565822 6 -6.18036166 5.98098705 7.56766496 6 -4.18197918 5.36231542 5.96411097 1 -2.25278612 5.85801129 6.45082905 1 -5.80598420 6.97990331 9.32079957 1 -10.21152207 5.78518847 8.16782366 1 -11.01844303 3.53933093 4.08990885 7 -7.74104607 2.35281893 0.59754098 8 -6.42872771 2.95445891 -1.22200200 8 -9.59453530 0.95352616 0.50436585 8 -0.55043658 4.76761843 1.82637182 1 -0.21991740 1.36873943 -1.79067744 1 1.41152433 0.22968118 0.89855918 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.135813D+01 0.345202D+01 0.115147D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.135813D+01 0.345202D+01 0.115147D+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 0.110490D+03 0.163729D+02 0.182173D+02 aniso 0.761993D+02 0.112916D+02 0.125636D+02 xx 0.126896D+03 0.188041D+02 0.209223D+02 yx 0.282143D+01 0.418093D+00 0.465191D+00 yy 0.863506D+02 0.127958D+02 0.142373D+02 zx -0.156787D+02 -0.232335D+01 -0.258507D+01 zy 0.350119D+02 0.518822D+01 0.577268D+01 zz 0.118222D+03 0.175187D+02 0.194922D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C9H9N1O4\BESSELMAN\24-Dec-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C9H9O4N ethyl ortho nitrobenzoate isomer 2\\0,1\C,-0.1670189978, -0.1109831484,0.071735345\C,-0.2687915252,0.6319309805,1.3894498743\H, 0.6746165386,0.5405838153,1.938586472\H,-0.4711555147,1.6954119477,1.2 266100478\H,-1.0709628681,0.2161069165,2.0067246738\O,-1.4394486692,0. 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CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 45 minutes 40.4 seconds. Elapsed time: 0 days 0 hours 3 minutes 49.0 seconds. File lengths (MBytes): RWF= 152 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 10:52:23 2020.