Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384840/Gau-11894.inp" -scrdir="/scratch/webmo-1704971/384840/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11895. 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 4-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------------- C8H9O3N2(+1) para nitration arenium acetanilide ----------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 N 7 B11 6 A10 5 D9 0 O 12 B12 7 A11 6 D10 0 O 12 B13 7 A12 6 D11 0 H 7 B14 6 A13 5 D12 0 H 6 B15 7 A14 8 D13 0 H 5 B16 6 A15 7 D14 0 H 3 B17 4 A16 5 D15 0 O 2 B18 3 A17 4 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.51633 B2 1.37846 B3 1.41605 B4 1.34284 B5 1.34373 B6 1.51189 B7 1.59688 B8 1.34355 B9 1.10118 B10 1.09156 B11 1.51598 B12 1.21906 B13 1.22318 B14 1.11571 B15 1.10416 B16 1.10399 B17 1.01861 B18 1.20765 B19 1.11402 B20 1.11382 B21 1.11378 A1 115.85353 A2 121.89835 A3 117.26128 A4 124.2253 A5 125.31272 A6 108.08279 A7 121.22462 A8 122.3828 A9 121.49876 A10 111.33639 A11 110.60097 A12 118.5043 A13 108.94995 A14 116.10733 A15 117.51897 A16 113.69701 A17 122.5555 A18 111.1646 A19 110.08191 A20 110.03875 D1 175.84775 D2 -142.8595 D3 178.46117 D4 -0.86634 D5 -10.27977 D6 -3.60921 D7 -173.01534 D8 134.85153 D9 112.61013 D10 -150.85755 D11 28.13556 D12 -127.11567 D13 168.78666 D14 178.45868 D15 25.09042 D16 -2.26706 D17 -179.63622 D18 -59.6489 D19 60.43957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5163 estimate D2E/DX2 ! ! R2 R(1,20) 1.114 estimate D2E/DX2 ! ! R3 R(1,21) 1.1138 estimate D2E/DX2 ! ! R4 R(1,22) 1.1138 estimate D2E/DX2 ! ! R5 R(2,3) 1.3785 estimate D2E/DX2 ! ! R6 R(2,19) 1.2077 estimate D2E/DX2 ! ! R7 R(3,4) 1.416 estimate D2E/DX2 ! ! R8 R(3,18) 1.0186 estimate D2E/DX2 ! ! R9 R(4,5) 1.3428 estimate D2E/DX2 ! ! R10 R(4,9) 1.3435 estimate D2E/DX2 ! ! R11 R(5,6) 1.3437 estimate D2E/DX2 ! ! R12 R(5,17) 1.104 estimate D2E/DX2 ! ! R13 R(6,7) 1.5119 estimate D2E/DX2 ! ! R14 R(6,16) 1.1042 estimate D2E/DX2 ! ! R15 R(7,8) 1.5969 estimate D2E/DX2 ! ! R16 R(7,12) 1.516 estimate D2E/DX2 ! ! R17 R(7,15) 1.1157 estimate D2E/DX2 ! ! R18 R(8,9) 1.5414 estimate D2E/DX2 ! ! R19 R(8,11) 1.0916 estimate D2E/DX2 ! ! R20 R(9,10) 1.1012 estimate D2E/DX2 ! ! R21 R(12,13) 1.2191 estimate D2E/DX2 ! ! R22 R(12,14) 1.2232 estimate D2E/DX2 ! ! A1 A(2,1,20) 111.1646 estimate D2E/DX2 ! ! A2 A(2,1,21) 110.0819 estimate D2E/DX2 ! ! A3 A(2,1,22) 110.0387 estimate D2E/DX2 ! ! A4 A(20,1,21) 108.2876 estimate D2E/DX2 ! ! A5 A(20,1,22) 108.2598 estimate D2E/DX2 ! ! A6 A(21,1,22) 108.9472 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.8535 estimate D2E/DX2 ! ! A8 A(1,2,19) 121.5634 estimate D2E/DX2 ! ! A9 A(3,2,19) 122.5555 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.8983 estimate D2E/DX2 ! ! A11 A(2,3,18) 123.2234 estimate D2E/DX2 ! ! A12 A(4,3,18) 113.697 estimate D2E/DX2 ! ! A13 A(3,4,5) 117.2613 estimate D2E/DX2 ! ! A14 A(3,4,9) 121.4808 estimate D2E/DX2 ! ! A15 A(5,4,9) 121.2246 estimate D2E/DX2 ! ! A16 A(4,5,6) 124.2253 estimate D2E/DX2 ! ! A17 A(4,5,17) 118.2524 estimate D2E/DX2 ! ! A18 A(6,5,17) 117.519 estimate D2E/DX2 ! ! A19 A(5,6,7) 125.3127 estimate D2E/DX2 ! ! A20 A(5,6,16) 118.5736 estimate D2E/DX2 ! ! A21 A(7,6,16) 116.1073 estimate D2E/DX2 ! ! A22 A(6,7,8) 108.0828 estimate D2E/DX2 ! ! A23 A(6,7,12) 111.3364 estimate D2E/DX2 ! ! A24 A(6,7,15) 108.9499 estimate D2E/DX2 ! ! A25 A(8,7,12) 111.5857 estimate D2E/DX2 ! ! A26 A(8,7,15) 107.7633 estimate D2E/DX2 ! ! A27 A(12,7,15) 109.025 estimate D2E/DX2 ! ! A28 A(7,8,9) 115.5985 estimate D2E/DX2 ! ! A29 A(7,8,11) 121.3383 estimate D2E/DX2 ! ! A30 A(9,8,11) 121.4988 estimate D2E/DX2 ! ! A31 A(4,9,8) 118.9035 estimate D2E/DX2 ! ! A32 A(4,9,10) 122.3828 estimate D2E/DX2 ! ! A33 A(8,9,10) 117.4641 estimate D2E/DX2 ! ! A34 A(7,12,13) 110.601 estimate D2E/DX2 ! ! A35 A(7,12,14) 118.5043 estimate D2E/DX2 ! ! A36 A(13,12,14) 130.8851 estimate D2E/DX2 ! ! D1 D(20,1,2,3) -179.6362 estimate D2E/DX2 ! ! D2 D(20,1,2,19) -1.5011 estimate D2E/DX2 ! ! D3 D(21,1,2,3) -59.6489 estimate D2E/DX2 ! ! D4 D(21,1,2,19) 118.4862 estimate D2E/DX2 ! ! D5 D(22,1,2,3) 60.4396 estimate D2E/DX2 ! ! D6 D(22,1,2,19) -121.4253 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 175.8478 estimate D2E/DX2 ! ! D8 D(1,2,3,18) 9.0575 estimate D2E/DX2 ! ! D9 D(19,2,3,4) -2.2671 estimate D2E/DX2 ! ! D10 D(19,2,3,18) -169.0573 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -142.8595 estimate D2E/DX2 ! ! D12 D(2,3,4,9) 39.2165 estimate D2E/DX2 ! ! D13 D(18,3,4,5) 25.0904 estimate D2E/DX2 ! ! D14 D(18,3,4,9) -152.8335 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 178.4612 estimate D2E/DX2 ! ! D16 D(3,4,5,17) -0.8593 estimate D2E/DX2 ! ! D17 D(9,4,5,6) -3.6092 estimate D2E/DX2 ! ! D18 D(9,4,5,17) 177.0704 estimate D2E/DX2 ! ! D19 D(3,4,9,8) -162.073 estimate D2E/DX2 ! ! D20 D(3,4,9,10) 4.8266 estimate D2E/DX2 ! ! D21 D(5,4,9,8) 20.0851 estimate D2E/DX2 ! ! D22 D(5,4,9,10) -173.0153 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.8663 estimate D2E/DX2 ! ! D24 D(4,5,6,16) -179.9118 estimate D2E/DX2 ! ! D25 D(17,5,6,7) 178.4587 estimate D2E/DX2 ! ! D26 D(17,5,6,16) -0.5867 estimate D2E/DX2 ! ! D27 D(5,6,7,8) -10.2798 estimate D2E/DX2 ! ! D28 D(5,6,7,12) 112.6101 estimate D2E/DX2 ! ! D29 D(5,6,7,15) -127.1157 estimate D2E/DX2 ! ! D30 D(16,6,7,8) 168.7867 estimate D2E/DX2 ! ! D31 D(16,6,7,12) -68.3234 estimate D2E/DX2 ! ! D32 D(16,6,7,15) 51.9508 estimate D2E/DX2 ! ! D33 D(6,7,8,9) 24.2443 estimate D2E/DX2 ! ! D34 D(6,7,8,11) -141.6935 estimate D2E/DX2 ! ! D35 D(12,7,8,9) -98.4936 estimate D2E/DX2 ! ! D36 D(12,7,8,11) 95.5686 estimate D2E/DX2 ! ! D37 D(15,7,8,9) 141.8458 estimate D2E/DX2 ! ! D38 D(15,7,8,11) -24.092 estimate D2E/DX2 ! ! D39 D(6,7,12,13) -150.8576 estimate D2E/DX2 ! ! D40 D(6,7,12,14) 28.1356 estimate D2E/DX2 ! ! D41 D(8,7,12,13) -30.0 estimate D2E/DX2 ! ! D42 D(8,7,12,14) 148.9931 estimate D2E/DX2 ! ! D43 D(15,7,12,13) 88.9125 estimate D2E/DX2 ! ! D44 D(15,7,12,14) -92.0944 estimate D2E/DX2 ! ! D45 D(7,8,9,4) -31.0617 estimate D2E/DX2 ! ! D46 D(7,8,9,10) 161.3963 estimate D2E/DX2 ! ! D47 D(11,8,9,4) 134.8515 estimate D2E/DX2 ! ! D48 D(11,8,9,10) -32.6905 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= 132. 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 1.516333 3 7 0 1.240493 0.000000 2.117442 4 6 0 1.390988 0.087048 3.522774 5 6 0 2.424805 0.807274 3.987228 6 6 0 2.681698 1.006902 5.290976 7 6 0 1.850027 0.476570 6.436782 8 6 0 0.495045 -0.115081 5.833457 9 6 0 0.560431 -0.558391 4.358662 10 1 0 -0.223139 -1.243443 3.999063 11 1 0 -0.458597 0.010419 6.349515 12 7 0 2.608884 -0.567236 7.232277 13 8 0 1.838634 -1.368375 7.733264 14 8 0 3.830014 -0.503608 7.263303 15 1 0 1.580970 1.323410 7.111522 16 1 0 3.558581 1.617595 5.568983 17 1 0 3.104998 1.277118 3.255526 18 1 0 2.109686 0.134145 1.603550 19 8 0 -1.028451 0.033486 2.148469 20 1 0 -1.038854 0.006596 -0.402215 21 1 0 0.528595 0.902733 -0.382446 22 1 0 0.516210 -0.910157 -0.381643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516333 0.000000 3 N 2.454054 1.378461 0.000000 4 C 3.788451 2.442996 1.416046 0.000000 5 C 4.735965 3.554813 2.355926 1.342841 0.000000 6 C 6.016626 4.738490 3.627981 2.374574 1.343727 7 C 6.714304 5.278308 4.388092 2.975548 2.537725 8 C 5.855556 4.346938 3.791794 2.486528 2.825468 9 C 4.429878 2.950376 2.407770 1.343549 2.340704 10 H 4.193858 2.785657 2.688655 2.145335 3.349207 11 H 6.366063 4.854901 4.560423 3.378950 3.811743 12 N 7.709336 6.308728 5.325016 3.958759 3.528953 13 O 8.065755 6.625953 5.810997 4.477373 4.371479 14 O 8.226676 6.924614 5.782657 4.504362 3.798116 15 H 7.404365 5.962970 5.177661 3.800499 3.277142 16 H 6.803946 5.630638 4.461310 3.350822 2.108084 17 H 4.676590 3.781115 2.530345 2.103692 1.103994 18 H 2.653327 2.115745 1.018614 2.049918 2.496863 19 O 2.382174 1.207654 2.269403 2.783032 3.988077 20 H 1.114019 2.181762 3.397666 4.616940 5.648471 21 H 1.113825 2.167880 2.751575 4.081643 4.764324 22 H 1.113782 2.167297 2.756519 4.123606 5.067479 6 7 8 9 10 6 C 0.000000 7 C 1.511886 0.000000 8 C 2.516859 1.596880 0.000000 9 C 2.796269 2.655707 1.541369 0.000000 10 H 3.895019 3.633034 2.270240 1.101177 0.000000 11 H 3.460482 2.356831 1.091558 2.307695 2.674367 12 N 2.500372 1.515985 2.574773 3.529008 4.351009 13 O 3.509625 2.254954 2.642961 3.698353 4.267408 14 O 2.736849 2.358863 3.649305 4.373798 5.256488 15 H 2.150853 1.115707 2.209511 3.487249 4.419383 16 H 1.104155 2.230285 3.529500 3.897268 4.995157 17 H 2.096487 3.512295 3.923748 3.325781 4.240586 18 H 3.832233 4.852299 4.534456 3.235806 3.616393 19 O 4.958639 5.183781 3.990269 2.785645 2.388257 20 H 6.874267 7.438977 6.422714 5.053996 4.647497 21 H 6.069137 6.959143 6.298772 4.961251 4.936476 22 H 6.367344 7.084702 6.265785 4.753546 4.455143 11 12 13 14 15 11 H 0.000000 12 N 3.243823 0.000000 13 O 3.015477 1.219055 0.000000 14 O 4.414908 1.223180 2.221324 0.000000 15 H 2.542525 2.155396 2.774646 2.901592 0.000000 16 H 4.396586 2.905506 4.069195 2.728351 2.525256 17 H 4.886359 4.411612 5.352798 4.445099 4.146505 18 H 5.397737 5.694181 6.316995 5.949710 5.659650 19 O 4.239582 6.279823 6.432365 7.074933 5.753683 20 H 6.776619 8.480610 8.738220 9.095402 8.065588 21 H 6.862221 8.029472 8.528710 8.445984 7.579183 22 H 6.863396 7.903712 8.234713 8.342169 7.891138 16 17 18 19 20 16 H 0.000000 17 H 2.381963 0.000000 18 H 4.474883 2.241887 0.000000 19 O 5.937187 4.456186 3.186687 0.000000 20 H 7.706292 5.671402 3.735327 2.550847 0.000000 21 H 6.716498 4.473573 2.652312 3.096049 1.805644 22 H 7.145314 4.971418 2.751495 3.110934 1.805293 21 22 21 H 0.000000 22 H 1.812933 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 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 -4.550221 0.320897 -0.395917 2 6 0 -3.157873 -0.190916 -0.081780 3 7 0 -2.121298 0.670345 -0.371426 4 6 0 -0.777741 0.358833 -0.050487 5 6 0 0.005781 1.368021 0.362859 6 6 0 1.290305 1.225697 0.730753 7 6 0 2.052001 -0.080010 0.758132 8 6 0 1.007134 -1.268010 0.541481 9 6 0 -0.292702 -0.885915 -0.193534 10 1 0 -0.884468 -1.702190 -0.636365 11 1 0 1.100281 -2.211644 1.082200 12 7 0 3.146782 -0.102021 -0.290286 13 8 0 3.357987 -1.242331 -0.666026 14 8 0 3.648186 0.959708 -0.633060 15 1 0 2.511393 -0.210404 1.766476 16 1 0 1.848438 2.120746 1.057147 17 1 0 -0.430916 2.380568 0.416222 18 1 0 -2.262329 1.641419 -0.644740 19 8 0 -2.981382 -1.273562 0.423351 20 1 0 -5.325821 -0.431966 -0.126324 21 1 0 -4.753591 1.253262 0.178489 22 1 0 -4.639812 0.539845 -1.484285 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3406209 0.3786767 0.3478551 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 763.2938157101 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 405 RedAO= T EigKep= 1.95D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -645.183437754 A.U. after 19 cycles NFock= 19 Conv=0.32D-08 -V/T= 2.0042 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.34085 -19.33553 -19.26740 -14.73194 -14.55678 Alpha occ. eigenvalues -- -10.45662 -10.45137 -10.45048 -10.44494 -10.40441 Alpha occ. eigenvalues -- -10.39774 -10.37740 -10.32227 -1.40701 -1.24529 Alpha occ. eigenvalues -- -1.22890 -1.14616 -1.06545 -0.99841 -0.95706 Alpha occ. eigenvalues -- -0.90528 -0.86723 -0.83958 -0.79619 -0.77058 Alpha occ. eigenvalues -- -0.74421 -0.73054 -0.72808 -0.69201 -0.67232 Alpha occ. eigenvalues -- -0.66320 -0.65231 -0.63943 -0.62828 -0.61411 Alpha occ. eigenvalues -- -0.58630 -0.57878 -0.56851 -0.55667 -0.53890 Alpha occ. eigenvalues -- -0.52505 -0.49369 -0.48386 -0.48255 -0.46354 Alpha occ. eigenvalues -- -0.44823 -0.42410 Alpha virt. eigenvalues -- -0.33550 -0.24562 -0.23546 -0.16179 -0.14946 Alpha virt. eigenvalues -- -0.13042 -0.12059 -0.10970 -0.10328 -0.09360 Alpha virt. eigenvalues -- -0.08820 -0.08377 -0.07190 -0.06524 -0.05919 Alpha virt. eigenvalues -- -0.05169 -0.04535 -0.04060 -0.03426 -0.03226 Alpha virt. eigenvalues -- -0.02593 -0.01753 -0.01523 -0.01299 -0.00954 Alpha virt. eigenvalues -- -0.00050 0.00048 0.00679 0.01278 0.01858 Alpha virt. eigenvalues -- 0.01970 0.02960 0.03378 0.03804 0.04073 Alpha virt. eigenvalues -- 0.04812 0.04977 0.05549 0.06231 0.06752 Alpha virt. eigenvalues -- 0.07312 0.07624 0.07910 0.08225 0.08890 Alpha virt. eigenvalues -- 0.09214 0.09863 0.10128 0.10426 0.10634 Alpha virt. eigenvalues -- 0.10967 0.11784 0.12263 0.12928 0.13067 Alpha virt. eigenvalues -- 0.13389 0.14268 0.14813 0.15819 0.16338 Alpha virt. eigenvalues -- 0.16684 0.16917 0.18245 0.18827 0.18872 Alpha virt. eigenvalues -- 0.20438 0.20747 0.21681 0.22101 0.22639 Alpha virt. eigenvalues -- 0.23349 0.23848 0.25824 0.25883 0.26431 Alpha virt. eigenvalues -- 0.28650 0.29373 0.30764 0.31305 0.32350 Alpha virt. eigenvalues -- 0.32651 0.33680 0.35242 0.36030 0.36785 Alpha virt. eigenvalues -- 0.37246 0.38275 0.39367 0.40130 0.40684 Alpha virt. eigenvalues -- 0.41420 0.41834 0.43183 0.43253 0.44774 Alpha virt. eigenvalues -- 0.45126 0.45709 0.47429 0.47669 0.48227 Alpha virt. eigenvalues -- 0.48696 0.49708 0.50619 0.51057 0.52111 Alpha virt. eigenvalues -- 0.52541 0.52846 0.54494 0.55994 0.56976 Alpha virt. eigenvalues -- 0.57466 0.59476 0.59942 0.60349 0.61604 Alpha virt. eigenvalues -- 0.62056 0.63549 0.64375 0.65680 0.66257 Alpha virt. eigenvalues -- 0.67206 0.68781 0.69731 0.70063 0.70910 Alpha virt. eigenvalues -- 0.72115 0.73948 0.76198 0.76332 0.77467 Alpha virt. eigenvalues -- 0.80285 0.82328 0.83146 0.84399 0.86371 Alpha virt. eigenvalues -- 0.87957 0.89837 0.91178 0.92592 0.93474 Alpha virt. eigenvalues -- 0.94240 0.94814 0.95493 0.96797 0.97804 Alpha virt. eigenvalues -- 0.98905 0.99574 0.99770 1.00372 1.01878 Alpha virt. eigenvalues -- 1.03319 1.03736 1.04069 1.05074 1.06110 Alpha virt. eigenvalues -- 1.08733 1.10576 1.10762 1.11585 1.13153 Alpha virt. eigenvalues -- 1.13707 1.15098 1.15863 1.16880 1.18831 Alpha virt. eigenvalues -- 1.19785 1.21390 1.23691 1.26609 1.27344 Alpha virt. eigenvalues -- 1.29795 1.30058 1.30694 1.32174 1.33401 Alpha virt. eigenvalues -- 1.35421 1.36616 1.38337 1.41102 1.44073 Alpha virt. eigenvalues -- 1.46338 1.46898 1.47737 1.50340 1.51110 Alpha virt. eigenvalues -- 1.53070 1.54210 1.55716 1.56430 1.60098 Alpha virt. eigenvalues -- 1.61717 1.61970 1.62631 1.66281 1.66853 Alpha virt. eigenvalues -- 1.67821 1.68844 1.73635 1.74619 1.76669 Alpha virt. eigenvalues -- 1.78554 1.80503 1.82499 1.85087 1.87696 Alpha virt. eigenvalues -- 1.88421 1.91562 1.93785 1.99994 2.00947 Alpha virt. eigenvalues -- 2.03377 2.06193 2.07489 2.10836 2.12088 Alpha virt. eigenvalues -- 2.15910 2.16864 2.17318 2.18855 2.21620 Alpha virt. eigenvalues -- 2.24691 2.29048 2.31516 2.35529 2.37157 Alpha virt. eigenvalues -- 2.40398 2.42492 2.44548 2.45342 2.49717 Alpha virt. eigenvalues -- 2.52028 2.54122 2.54750 2.57216 2.59975 Alpha virt. eigenvalues -- 2.61160 2.62882 2.65303 2.67706 2.68229 Alpha virt. eigenvalues -- 2.70032 2.71325 2.74786 2.77121 2.77295 Alpha virt. eigenvalues -- 2.84277 2.85693 2.88424 2.92044 2.94869 Alpha virt. eigenvalues -- 2.97293 2.99366 3.02970 3.03748 3.05892 Alpha virt. eigenvalues -- 3.07109 3.10181 3.11663 3.15862 3.15997 Alpha virt. eigenvalues -- 3.18772 3.19907 3.24871 3.25618 3.26907 Alpha virt. eigenvalues -- 3.29134 3.29730 3.30687 3.32275 3.32627 Alpha virt. eigenvalues -- 3.33209 3.34592 3.36283 3.38455 3.39642 Alpha virt. eigenvalues -- 3.41757 3.42275 3.44305 3.46095 3.47734 Alpha virt. eigenvalues -- 3.49889 3.51822 3.52653 3.54583 3.55593 Alpha virt. eigenvalues -- 3.56595 3.58050 3.60711 3.61713 3.66269 Alpha virt. eigenvalues -- 3.67177 3.67705 3.71813 3.75086 3.78554 Alpha virt. eigenvalues -- 3.80529 3.90110 3.98036 4.01239 4.04980 Alpha virt. eigenvalues -- 4.05906 4.09415 4.19152 4.19969 4.24494 Alpha virt. eigenvalues -- 4.26686 4.37940 4.51166 4.67235 4.68819 Alpha virt. eigenvalues -- 4.76753 4.82000 4.83434 4.84497 4.86781 Alpha virt. eigenvalues -- 4.87390 4.89347 4.92914 4.94202 4.94681 Alpha virt. eigenvalues -- 4.97039 5.13366 5.15737 5.21897 5.23112 Alpha virt. eigenvalues -- 5.29273 5.46381 5.77833 5.94826 6.14884 Alpha virt. eigenvalues -- 6.56152 6.61945 6.63515 6.65935 6.68953 Alpha virt. eigenvalues -- 6.73803 6.77643 6.80759 6.83607 6.91404 Alpha virt. eigenvalues -- 7.00522 7.08729 7.10094 7.12051 7.13837 Alpha virt. eigenvalues -- 23.47208 23.54655 23.72279 23.80069 23.86628 Alpha virt. eigenvalues -- 23.93439 23.99660 24.02372 35.35412 35.48779 Alpha virt. eigenvalues -- 49.78080 49.83478 49.87597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.527163 -0.004327 -0.074281 -0.190723 -0.002926 0.010663 2 C -0.004327 5.026948 0.290400 -0.043049 -0.122222 -0.011182 3 N -0.074281 0.290400 6.639995 0.099414 -0.033990 0.060349 4 C -0.190723 -0.043049 0.099414 9.215021 -2.394501 1.041848 5 C -0.002926 -0.122222 -0.033990 -2.394501 10.195702 -1.370432 6 C 0.010663 -0.011182 0.060349 1.041848 -1.370432 8.092803 7 C 0.000489 -0.021444 0.002992 -1.601873 1.290619 -1.378783 8 C -0.007090 0.018839 0.027890 0.381635 -0.994144 0.291573 9 C 0.086163 0.113184 -0.013267 -0.867445 -0.590973 -1.046050 10 H 0.002086 0.006795 0.000538 -0.107865 0.006657 -0.012697 11 H 0.000004 0.000343 -0.000038 -0.013674 0.002468 0.007491 12 N 0.000154 0.001813 0.000701 0.060766 0.024922 0.078947 13 O 0.000014 -0.000053 0.000114 -0.069557 0.030473 -0.039208 14 O 0.000017 -0.000175 -0.000248 0.014627 0.014042 0.122592 15 H -0.000000 -0.000772 0.000081 -0.012391 -0.003875 -0.060355 16 H -0.000019 0.000140 -0.001166 0.044468 -0.052151 0.374240 17 H -0.000774 0.003410 0.004333 -0.187880 0.519641 0.005182 18 H 0.016488 -0.008596 0.348300 -0.066046 -0.023441 0.001573 19 O 0.040883 0.364396 -0.076324 -0.083904 -0.004051 0.007768 20 H 0.451876 -0.070748 0.000532 -0.002023 0.001027 -0.000032 21 H 0.394527 -0.040616 0.010631 -0.012014 0.013881 0.000359 22 H 0.370181 -0.017093 0.014437 0.001946 -0.008420 -0.001027 7 8 9 10 11 12 1 C 0.000489 -0.007090 0.086163 0.002086 0.000004 0.000154 2 C -0.021444 0.018839 0.113184 0.006795 0.000343 0.001813 3 N 0.002992 0.027890 -0.013267 0.000538 -0.000038 0.000701 4 C -1.601873 0.381635 -0.867445 -0.107865 -0.013674 0.060766 5 C 1.290619 -0.994144 -0.590973 0.006657 0.002468 0.024922 6 C -1.378783 0.291573 -1.046050 -0.012697 0.007491 0.078947 7 C 7.812468 -0.567871 0.101650 0.007889 -0.037061 -0.200500 8 C -0.567871 5.940146 0.492057 -0.003480 0.393463 0.032168 9 C 0.101650 0.492057 7.248863 0.466285 -0.000156 0.068101 10 H 0.007889 -0.003480 0.466285 0.463675 -0.001816 -0.001092 11 H -0.037061 0.393463 -0.000156 -0.001816 0.446523 0.004051 12 N -0.200500 0.032168 0.068101 -0.001092 0.004051 6.077100 13 O 0.010420 0.060152 0.004502 -0.000442 -0.005763 0.336200 14 O -0.109491 -0.000272 -0.041151 0.000156 -0.000591 0.435062 15 H 0.463749 -0.031454 -0.001245 -0.000156 -0.002598 -0.003558 16 H -0.022917 0.010136 0.004245 0.000050 -0.000179 -0.009998 17 H 0.022773 -0.008266 -0.016372 -0.000230 0.000054 -0.000512 18 H -0.001854 0.004841 0.036628 0.000213 0.000002 -0.000030 19 O 0.001064 -0.053602 0.098166 -0.012919 -0.000110 0.000058 20 H 0.000062 -0.000251 0.000939 0.000012 0.000000 -0.000000 21 H -0.000176 0.000648 -0.006721 0.000015 -0.000000 0.000000 22 H 0.000013 -0.000411 0.006368 -0.000045 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000014 0.000017 -0.000000 -0.000019 -0.000774 0.016488 2 C -0.000053 -0.000175 -0.000772 0.000140 0.003410 -0.008596 3 N 0.000114 -0.000248 0.000081 -0.001166 0.004333 0.348300 4 C -0.069557 0.014627 -0.012391 0.044468 -0.187880 -0.066046 5 C 0.030473 0.014042 -0.003875 -0.052151 0.519641 -0.023441 6 C -0.039208 0.122592 -0.060355 0.374240 0.005182 0.001573 7 C 0.010420 -0.109491 0.463749 -0.022917 0.022773 -0.001854 8 C 0.060152 -0.000272 -0.031454 0.010136 -0.008266 0.004841 9 C 0.004502 -0.041151 -0.001245 0.004245 -0.016372 0.036628 10 H -0.000442 0.000156 -0.000156 0.000050 -0.000230 0.000213 11 H -0.005763 -0.000591 -0.002598 -0.000179 0.000054 0.000002 12 N 0.336200 0.435062 -0.003558 -0.009998 -0.000512 -0.000030 13 O 7.803805 -0.038015 -0.006325 -0.000782 0.000066 -0.000008 14 O -0.038015 7.726501 -0.005152 -0.000286 -0.000069 0.000019 15 H -0.006325 -0.005152 0.473117 -0.003425 -0.000179 0.000001 16 H -0.000782 -0.000286 -0.003425 0.495018 -0.008670 -0.000017 17 H 0.000066 -0.000069 -0.000179 -0.008670 0.528016 0.007458 18 H -0.000008 0.000019 0.000001 -0.000017 0.007458 0.398693 19 O -0.000036 0.000007 0.000028 -0.000012 -0.000178 0.004665 20 H 0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000140 21 H 0.000000 0.000000 0.000000 0.000000 -0.000054 0.000422 22 H 0.000000 0.000000 0.000000 0.000000 0.000026 0.000443 19 20 21 22 1 C 0.040883 0.451876 0.394527 0.370181 2 C 0.364396 -0.070748 -0.040616 -0.017093 3 N -0.076324 0.000532 0.010631 0.014437 4 C -0.083904 -0.002023 -0.012014 0.001946 5 C -0.004051 0.001027 0.013881 -0.008420 6 C 0.007768 -0.000032 0.000359 -0.001027 7 C 0.001064 0.000062 -0.000176 0.000013 8 C -0.053602 -0.000251 0.000648 -0.000411 9 C 0.098166 0.000939 -0.006721 0.006368 10 H -0.012919 0.000012 0.000015 -0.000045 11 H -0.000110 0.000000 -0.000000 0.000000 12 N 0.000058 -0.000000 0.000000 -0.000000 13 O -0.000036 0.000000 0.000000 0.000000 14 O 0.000007 0.000000 0.000000 0.000000 15 H 0.000028 -0.000000 0.000000 0.000000 16 H -0.000012 0.000000 0.000000 0.000000 17 H -0.000178 0.000001 -0.000054 0.000026 18 H 0.004665 -0.000140 0.000422 0.000443 19 O 8.108460 0.002121 -0.000255 -0.000817 20 H 0.002121 0.464456 -0.018393 -0.018695 21 H -0.000255 -0.018393 0.520726 -0.026385 22 H -0.000817 -0.018695 -0.026385 0.510304 Mulliken charges: 1 1 C -0.620567 2 C 0.514010 3 N -0.301391 4 C 0.793221 5 C -0.498306 6 C -0.175623 7 C 0.227785 8 C 0.013293 9 C -0.143773 10 H 0.186372 11 H 0.207588 12 N 0.095647 13 O -0.085554 14 O -0.117574 15 H 0.194510 16 H 0.171326 17 H 0.132222 18 H 0.280384 19 O -0.395406 20 H 0.189257 21 H 0.163405 22 H 0.169176 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.098730 2 C 0.514010 3 N -0.021006 4 C 0.793221 5 C -0.366084 6 C -0.004297 7 C 0.422294 8 C 0.220881 9 C 0.042599 12 N 0.095647 13 O -0.085554 14 O -0.117574 19 O -0.395406 Electronic spatial extent (au): = 3031.5027 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7998 Y= 3.1108 Z= 1.8851 Tot= 4.5901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4394 YY= -62.9475 ZZ= -68.8804 XY= -10.0483 XZ= 15.5608 YZ= -0.1451 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.6497 YY= -2.8584 ZZ= -8.7913 XY= -10.0483 XZ= 15.5608 YZ= -0.1451 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -101.7745 YYY= 9.1991 ZZZ= 0.1569 XYY= 2.2836 XXY= 28.6533 XXZ= 7.1563 XZZ= 8.8277 YZZ= -1.7241 YYZ= 4.5558 XYZ= -3.2238 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2654.8892 YYYY= -419.5246 ZZZZ= -185.3701 XXXY= -72.3495 XXXZ= 131.2245 YYYX= -21.1125 YYYZ= -2.1884 ZZZX= 9.1673 ZZZY= -7.2956 XXYY= -612.6394 XXZZ= -527.1132 YYZZ= -104.4161 XXYZ= 3.1576 YYXZ= 22.8810 ZZXY= -3.9130 N-N= 7.632938157101D+02 E-N=-3.018073287174D+03 KE= 6.424640767933D+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 0.003945521 -0.000848449 -0.011150656 2 6 -0.036958422 -0.001504021 -0.036523277 3 7 0.026290347 0.000447759 0.053064048 4 6 -0.017224731 -0.031305650 -0.074030299 5 6 0.075842914 0.053478073 0.017146701 6 6 0.020597135 0.011136943 0.013288373 7 6 -0.044655802 0.027545890 -0.046002871 8 6 0.044820869 -0.010783734 -0.079025498 9 6 -0.073832711 -0.007114098 0.118273848 10 1 0.005750051 0.015347258 0.005131844 11 1 0.006674597 -0.017887459 0.003138794 12 7 0.001577422 -0.003758628 -0.000852295 13 8 0.016346531 -0.005643753 0.008482022 14 8 -0.025028976 -0.004195315 0.004800484 15 1 0.006414042 -0.012831366 -0.002815921 16 1 -0.007574041 -0.011830486 -0.001862248 17 1 -0.006815722 -0.003271356 0.009074760 18 1 -0.009472865 0.004023637 -0.005077395 19 8 0.006477053 -0.001258806 0.008176159 20 1 0.014658928 0.000193389 0.010891088 21 1 -0.004190546 -0.011276128 0.002817789 22 1 -0.003641594 0.011336302 0.003054549 ------------------------------------------------------------------- Cartesian Forces: Max 0.118273848 RMS 0.029803957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097482515 RMS 0.016742955 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 --- 0.00230 0.00232 0.00281 0.00550 0.00702 Eigenvalues --- 0.01131 0.01480 0.01496 0.01578 0.01759 Eigenvalues --- 0.01846 0.01977 0.02433 0.02766 0.02839 Eigenvalues --- 0.05414 0.05750 0.06575 0.07176 0.07276 Eigenvalues --- 0.14438 0.15588 0.15761 0.15790 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.19129 Eigenvalues --- 0.21368 0.22053 0.22949 0.23849 0.24985 Eigenvalues --- 0.24988 0.25000 0.25000 0.25000 0.27787 Eigenvalues --- 0.30537 0.30722 0.30757 0.32003 0.32178 Eigenvalues --- 0.32198 0.32203 0.33227 0.33244 0.33552 Eigenvalues --- 0.34633 0.43061 0.44560 0.49385 0.53066 Eigenvalues --- 0.53442 0.56458 0.93988 0.95803 1.01069 RFO step: Lambda=-7.64113035D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.05058010 RMS(Int)= 0.00128319 Iteration 2 RMS(Cart)= 0.00178480 RMS(Int)= 0.00047606 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00047606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86545 -0.00561 0.00000 -0.01046 -0.01046 2.85500 R2 2.10519 -0.01760 0.00000 -0.03159 -0.03159 2.07360 R3 2.10482 -0.01210 0.00000 -0.02170 -0.02170 2.08313 R4 2.10474 -0.01200 0.00000 -0.02152 -0.02152 2.08322 R5 2.60491 0.02765 0.00000 0.03465 0.03465 2.63956 R6 2.28214 -0.00127 0.00000 -0.00084 -0.00084 2.28130 R7 2.67594 -0.02482 0.00000 -0.03499 -0.03499 2.64095 R8 1.92490 -0.00499 0.00000 -0.00683 -0.00683 1.91807 R9 2.53760 0.08209 0.00000 0.09729 0.09690 2.63450 R10 2.53894 0.05403 0.00000 0.06573 0.06517 2.60411 R11 2.53928 -0.00781 0.00000 -0.00751 -0.00732 2.53196 R12 2.08625 -0.01161 0.00000 -0.02029 -0.02029 2.06596 R13 2.85705 -0.00367 0.00000 -0.01413 -0.01353 2.84352 R14 2.08655 -0.01303 0.00000 -0.02278 -0.02278 2.06377 R15 3.01767 -0.03017 0.00000 -0.07860 -0.07811 2.93956 R16 2.86480 0.01233 0.00000 0.02295 0.02295 2.88774 R17 2.10838 -0.01299 0.00000 -0.02341 -0.02341 2.08497 R18 2.91276 -0.09748 0.00000 -0.19547 -0.19589 2.71687 R19 2.06275 -0.00640 0.00000 -0.01083 -0.01083 2.05192 R20 2.08092 -0.01532 0.00000 -0.02657 -0.02657 2.05435 R21 2.30368 -0.00313 0.00000 -0.00216 -0.00216 2.30152 R22 2.31148 -0.02508 0.00000 -0.01764 -0.01764 2.29384 A1 1.94019 -0.00758 0.00000 -0.02282 -0.02279 1.91740 A2 1.92129 0.00280 0.00000 0.00834 0.00834 1.92963 A3 1.92054 0.00242 0.00000 0.00738 0.00739 1.92792 A4 1.88997 0.00235 0.00000 0.00700 0.00703 1.89700 A5 1.88949 0.00282 0.00000 0.00879 0.00882 1.89831 A6 1.90149 -0.00279 0.00000 -0.00858 -0.00860 1.89288 A7 2.02203 -0.00598 0.00000 -0.01304 -0.01305 2.00898 A8 2.12168 0.01481 0.00000 0.03247 0.03247 2.15415 A9 2.13900 -0.00881 0.00000 -0.01926 -0.01926 2.11973 A10 2.12753 0.01389 0.00000 0.03352 0.03352 2.16105 A11 2.15065 -0.01491 0.00000 -0.04102 -0.04104 2.10961 A12 1.98439 0.00128 0.00000 0.00843 0.00845 1.99284 A13 2.04660 0.00484 0.00000 -0.00001 0.00054 2.04714 A14 2.12024 -0.00016 0.00000 -0.01095 -0.01040 2.10984 A15 2.11577 -0.00465 0.00000 0.01131 0.01015 2.12592 A16 2.16814 -0.02136 0.00000 -0.03763 -0.03796 2.13018 A17 2.06389 0.01261 0.00000 0.02467 0.02484 2.08873 A18 2.05109 0.00873 0.00000 0.01294 0.01310 2.06419 A19 2.18712 -0.01382 0.00000 -0.04252 -0.04186 2.14526 A20 2.06950 0.00828 0.00000 0.02554 0.02519 2.09469 A21 2.02646 0.00555 0.00000 0.01714 0.01678 2.04323 A22 1.88640 0.02561 0.00000 0.05739 0.05795 1.94435 A23 1.94319 -0.00466 0.00000 -0.01330 -0.01374 1.92944 A24 1.90154 -0.00425 0.00000 0.00925 0.00861 1.91014 A25 1.94754 -0.01724 0.00000 -0.03606 -0.03568 1.91186 A26 1.88082 0.00097 0.00000 0.00930 0.00724 1.88806 A27 1.90284 -0.00002 0.00000 -0.02453 -0.02451 1.87833 A28 2.01757 0.02347 0.00000 0.04316 0.04330 2.06087 A29 2.11775 -0.01074 0.00000 -0.01405 -0.01429 2.10346 A30 2.12055 -0.01114 0.00000 -0.02105 -0.02166 2.09889 A31 2.07526 -0.00445 0.00000 -0.00551 -0.00706 2.06820 A32 2.13598 0.00501 0.00000 0.01118 0.01174 2.14772 A33 2.05014 0.00036 0.00000 -0.00123 -0.00055 2.04958 A34 1.93035 0.02469 0.00000 0.05422 0.05399 1.98434 A35 2.06829 -0.00592 0.00000 -0.01279 -0.01303 2.05526 A36 2.28438 -0.01868 0.00000 -0.04073 -0.04097 2.24341 D1 -3.13524 -0.00016 0.00000 -0.00229 -0.00232 -3.13757 D2 -0.02620 0.00035 0.00000 0.00305 0.00309 -0.02311 D3 -1.04107 -0.00027 0.00000 -0.00278 -0.00284 -1.04391 D4 2.06798 0.00025 0.00000 0.00256 0.00257 2.07055 D5 1.05487 -0.00040 0.00000 -0.00345 -0.00346 1.05141 D6 -2.11927 0.00011 0.00000 0.00190 0.00195 -2.11732 D7 3.06912 0.00106 0.00000 0.00435 0.00421 3.07333 D8 0.15808 -0.00060 0.00000 -0.00197 -0.00195 0.15614 D9 -0.03957 0.00005 0.00000 -0.00212 -0.00214 -0.04171 D10 -2.95061 -0.00161 0.00000 -0.00843 -0.00830 -2.95891 D11 -2.49337 -0.00370 0.00000 -0.02959 -0.02969 -2.52306 D12 0.68446 -0.00466 0.00000 -0.04065 -0.04072 0.64374 D13 0.43791 -0.00440 0.00000 -0.03037 -0.03030 0.40761 D14 -2.66745 -0.00536 0.00000 -0.04143 -0.04132 -2.70877 D15 3.11474 -0.00137 0.00000 -0.00502 -0.00486 3.10987 D16 -0.01500 -0.00008 0.00000 -0.00313 -0.00341 -0.01841 D17 -0.06299 -0.00031 0.00000 0.00552 0.00581 -0.05718 D18 3.09046 0.00097 0.00000 0.00741 0.00726 3.09772 D19 -2.82871 -0.00456 0.00000 -0.02635 -0.02620 -2.85491 D20 0.08424 0.00020 0.00000 -0.00364 -0.00388 0.08036 D21 0.35055 -0.00576 0.00000 -0.03759 -0.03751 0.31305 D22 -3.01969 -0.00100 0.00000 -0.01488 -0.01518 -3.03487 D23 -0.01512 0.00065 0.00000 0.00286 0.00241 -0.01271 D24 -3.14005 0.00050 0.00000 -0.01005 -0.01094 3.13219 D25 3.11469 -0.00061 0.00000 0.00106 0.00106 3.11576 D26 -0.01024 -0.00075 0.00000 -0.01185 -0.01229 -0.02253 D27 -0.17942 0.00981 0.00000 0.02762 0.02689 -0.15253 D28 1.96542 0.00259 0.00000 0.01280 0.01216 1.97758 D29 -2.21859 -0.00313 0.00000 -0.01997 -0.02108 -2.23967 D30 2.94588 0.00999 0.00000 0.04033 0.03997 2.98585 D31 -1.19247 0.00276 0.00000 0.02551 0.02524 -1.16723 D32 0.90671 -0.00296 0.00000 -0.00726 -0.00800 0.89871 D33 0.42314 -0.00054 0.00000 -0.03004 -0.03162 0.39152 D34 -2.47302 -0.00619 0.00000 -0.06303 -0.06432 -2.53734 D35 -1.71904 -0.00105 0.00000 -0.02924 -0.02969 -1.74872 D36 1.66799 -0.00670 0.00000 -0.06223 -0.06238 1.60561 D37 2.47568 0.00859 0.00000 0.01639 0.01603 2.49171 D38 -0.42048 0.00294 0.00000 -0.01660 -0.01666 -0.43715 D39 -2.63296 -0.01059 0.00000 -0.03542 -0.03569 -2.66866 D40 0.49106 -0.00663 0.00000 0.00051 0.00023 0.49129 D41 -0.52360 0.00699 0.00000 0.00378 0.00403 -0.51957 D42 2.60042 0.01095 0.00000 0.03971 0.03996 2.64038 D43 1.55182 -0.00237 0.00000 -0.02256 -0.02252 1.52929 D44 -1.60735 0.00159 0.00000 0.01337 0.01340 -1.59395 D45 -0.54213 0.00926 0.00000 0.05920 0.05866 -0.48347 D46 2.81690 0.00409 0.00000 0.03593 0.03591 2.85281 D47 2.35360 0.01499 0.00000 0.09334 0.09236 2.44596 D48 -0.57056 0.00982 0.00000 0.07007 0.06962 -0.50094 Item Value Threshold Converged? Maximum Force 0.097483 0.000450 NO RMS Force 0.016743 0.000300 NO Maximum Displacement 0.129560 0.001800 NO RMS Displacement 0.050928 0.001200 NO Predicted change in Energy=-4.019970D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008334 -0.023728 0.012912 2 6 0 -0.031122 -0.007712 1.523112 3 7 0 1.217653 0.018351 2.148351 4 6 0 1.393178 0.115475 3.531411 5 6 0 2.485674 0.852004 3.986974 6 6 0 2.724060 1.036765 5.292440 7 6 0 1.833527 0.484618 6.372384 8 6 0 0.526169 -0.114193 5.779115 9 6 0 0.532887 -0.520452 4.400018 10 1 0 -0.266693 -1.177728 4.067623 11 1 0 -0.410591 -0.040548 6.323250 12 7 0 2.567547 -0.587299 7.176983 13 8 0 1.828056 -1.414695 7.678852 14 8 0 3.776144 -0.506536 7.255698 15 1 0 1.556208 1.293870 7.069173 16 1 0 3.595117 1.612466 5.612617 17 1 0 3.169455 1.308120 3.266128 18 1 0 2.066526 0.160968 1.610488 19 8 0 -1.055640 0.010918 2.161373 20 1 0 -1.013562 -0.039667 -0.386525 21 1 0 0.523508 0.872276 -0.370411 22 1 0 0.544579 -0.916268 -0.349146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510800 0.000000 3 N 2.454449 1.396797 0.000000 4 C 3.783781 2.465171 1.397532 0.000000 5 C 4.764167 3.625464 2.383986 1.394117 0.000000 6 C 6.031022 4.784328 3.632041 2.391913 1.339853 7 C 6.635708 5.218691 4.294085 2.898500 2.500090 8 C 5.790115 4.293654 3.698400 2.420046 2.825768 9 C 4.446188 2.976171 2.414377 1.378036 2.422317 10 H 4.224693 2.810509 2.705086 2.171420 3.420795 11 H 6.324251 4.815226 4.481566 3.327506 3.826642 12 N 7.628309 6.249421 5.241772 3.894000 3.500636 13 O 8.000800 6.582497 5.745664 4.442050 4.381820 14 O 8.178474 6.899757 5.736408 4.464946 3.767692 15 H 7.343214 5.913757 5.094709 3.732420 3.249477 16 H 6.848273 5.700758 4.493849 3.379488 2.109948 17 H 4.727570 3.874689 2.592771 2.155908 1.093260 18 H 2.611994 2.106232 1.014998 2.036029 2.510160 19 O 2.397734 1.207212 2.273343 2.807960 4.071996 20 H 1.097304 2.147772 3.377467 4.600726 5.671615 21 H 1.102344 2.160422 2.748670 4.068573 4.778840 22 H 1.102394 2.159226 2.750279 4.104063 5.069179 6 7 8 9 10 6 C 0.000000 7 C 1.504725 0.000000 8 C 2.528296 1.555547 0.000000 9 C 2.832416 2.567500 1.437706 0.000000 10 H 3.917749 3.533587 2.165396 1.087118 0.000000 11 H 3.471197 2.305271 1.085830 2.195286 2.530166 12 N 2.492705 1.528127 2.518946 3.443232 4.248487 13 O 3.536586 2.305271 2.644847 3.637016 4.181519 14 O 2.709804 2.352954 3.591179 4.321322 5.192191 15 H 2.141673 1.103317 2.169764 3.385756 4.294306 16 H 1.092101 2.225418 3.525268 3.923900 5.008569 17 H 2.092355 3.480185 3.914720 3.403069 4.316126 18 H 3.841373 4.778566 4.452624 3.255436 3.643285 19 O 5.014187 5.128770 3.950421 2.795943 2.380988 20 H 6.883253 7.352798 6.355425 5.053083 4.657513 21 H 6.077612 6.879805 6.228145 4.969585 4.952078 22 H 6.355468 6.985903 6.180554 4.765645 4.498263 11 12 13 14 15 11 H 0.000000 12 N 3.145966 0.000000 13 O 2.955922 1.217910 0.000000 14 O 4.314551 1.213847 2.190629 0.000000 15 H 2.491058 2.138510 2.789612 2.864327 0.000000 16 H 4.391258 2.888270 4.068849 2.687500 2.525907 17 H 4.897104 4.387447 5.355857 4.424671 4.131092 18 H 5.327931 5.638865 6.274123 5.936056 5.598316 19 O 4.211883 6.216244 6.386755 7.040315 5.705630 20 H 6.736814 8.386352 8.661166 9.031214 7.998092 21 H 6.819890 7.954346 8.468926 8.404660 7.522741 22 H 6.797067 7.800208 8.145213 8.273123 7.806380 16 17 18 19 20 16 H 0.000000 17 H 2.404127 0.000000 18 H 4.523326 2.296423 0.000000 19 O 6.008792 4.555727 3.173942 0.000000 20 H 7.743331 5.714546 3.676310 2.548748 0.000000 21 H 6.766040 4.518342 2.609755 3.105733 1.787312 22 H 7.158415 4.990800 2.704982 3.118186 1.788192 21 22 21 H 0.000000 22 H 1.788794 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 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 -4.521877 0.319745 -0.436864 2 6 0 -3.153974 -0.211754 -0.077880 3 7 0 -2.090404 0.646992 -0.364963 4 6 0 -0.759646 0.373572 -0.037209 5 6 0 0.040364 1.451391 0.339422 6 6 0 1.319030 1.293452 0.707219 7 6 0 1.994251 -0.050176 0.761408 8 6 0 0.974332 -1.206706 0.556645 9 6 0 -0.260779 -0.908569 -0.116120 10 1 0 -0.837629 -1.746776 -0.498846 11 1 0 1.099235 -2.150860 1.078181 12 7 0 3.091165 -0.142377 -0.298522 13 8 0 3.313932 -1.279108 -0.674713 14 8 0 3.634296 0.887708 -0.641097 15 1 0 2.470883 -0.182170 1.747668 16 1 0 1.918175 2.162408 0.987622 17 1 0 -0.380844 2.460189 0.350705 18 1 0 -2.258320 1.604349 -0.657352 19 8 0 -2.973767 -1.284455 0.445758 20 1 0 -5.289701 -0.418250 -0.172506 21 1 0 -4.728842 1.255456 0.107905 22 1 0 -4.584168 0.524468 -1.518290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3020631 0.3848492 0.3522123 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 766.0377523192 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 405 RedAO= T EigKep= 2.06D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384840/Gau-11895.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999898 0.014173 0.000013 0.001799 Ang= 1.64 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.226624507 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0040 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 0.002910053 -0.000331424 -0.003848924 2 6 -0.030254561 -0.004242707 -0.021755614 3 7 0.022209944 0.002345397 0.044677668 4 6 -0.000265383 -0.020506602 -0.050161765 5 6 0.033313914 0.021433207 0.005170387 6 6 0.009012296 0.002405018 0.010520612 7 6 -0.033033624 0.017819757 -0.031326957 8 6 0.028239766 -0.000430789 -0.050758778 9 6 -0.039651874 0.005212678 0.075230121 10 1 0.000721185 0.010500541 -0.002630392 11 1 0.005488446 -0.017566379 0.006891508 12 7 0.000382950 -0.006797433 0.009511422 13 8 0.007131192 0.000487584 0.001046525 14 8 -0.009104928 -0.000442059 0.000205003 15 1 0.005197850 -0.006516158 0.000944584 16 1 -0.003010909 -0.006476208 -0.000801917 17 1 -0.005086579 -0.002170262 0.002686097 18 1 -0.005452060 0.005485623 -0.004864565 19 8 0.008375687 -0.000532443 0.001035502 20 1 0.005800902 0.000334731 0.005173473 21 1 -0.001557694 -0.005145309 0.001413355 22 1 -0.001366573 0.005133238 0.001642656 ------------------------------------------------------------------- Cartesian Forces: Max 0.075230121 RMS 0.018623786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055706463 RMS 0.009167049 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= -4.32D-02 DEPred=-4.02D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-01 DXNew= 5.0454D-01 1.0952D+00 Trust test= 1.07D+00 RLast= 3.65D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00234 0.00265 0.00550 0.00632 Eigenvalues --- 0.01108 0.01452 0.01492 0.01553 0.01698 Eigenvalues --- 0.01833 0.01977 0.02428 0.02758 0.02839 Eigenvalues --- 0.05069 0.06155 0.06386 0.07220 0.07286 Eigenvalues --- 0.15014 0.15283 0.15815 0.15958 0.16000 Eigenvalues --- 0.16000 0.16000 0.16064 0.16106 0.19204 Eigenvalues --- 0.20600 0.21623 0.22502 0.23139 0.24776 Eigenvalues --- 0.24994 0.24996 0.25000 0.25396 0.26582 Eigenvalues --- 0.30429 0.30718 0.30748 0.32028 0.32190 Eigenvalues --- 0.32201 0.32356 0.33232 0.33238 0.33655 Eigenvalues --- 0.34652 0.42164 0.44588 0.48289 0.53335 Eigenvalues --- 0.53685 0.58207 0.94114 0.95836 1.01292 RFO step: Lambda=-1.79151015D-02 EMin= 2.29998523D-03 Quartic linear search produced a step of 1.06926. Iteration 1 RMS(Cart)= 0.09751297 RMS(Int)= 0.02507702 Iteration 2 RMS(Cart)= 0.02138390 RMS(Int)= 0.00240582 Iteration 3 RMS(Cart)= 0.00082820 RMS(Int)= 0.00224033 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00224033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85500 -0.00423 -0.01118 -0.00881 -0.01999 2.83501 R2 2.07360 -0.00729 -0.03377 0.00810 -0.02567 2.04793 R3 2.08313 -0.00540 -0.02320 0.00328 -0.01991 2.06321 R4 2.08322 -0.00536 -0.02301 0.00325 -0.01976 2.06346 R5 2.63956 0.02179 0.03705 0.03304 0.07009 2.70966 R6 2.28130 -0.00657 -0.00089 -0.01149 -0.01239 2.26891 R7 2.64095 -0.02353 -0.03741 -0.05085 -0.08826 2.55269 R8 1.91807 -0.00121 -0.00731 0.00509 -0.00221 1.91585 R9 2.63450 0.03206 0.10361 -0.02426 0.07826 2.71276 R10 2.60411 0.02842 0.06968 0.01017 0.07804 2.68215 R11 2.53196 -0.00086 -0.00783 0.00802 0.00106 2.53301 R12 2.06596 -0.00586 -0.02169 -0.00083 -0.02252 2.04344 R13 2.84352 -0.00307 -0.01447 -0.00885 -0.02141 2.82211 R14 2.06377 -0.00605 -0.02436 0.00203 -0.02232 2.04145 R15 2.93956 -0.02070 -0.08352 -0.03882 -0.12105 2.81851 R16 2.88774 0.00964 0.02453 0.02147 0.04600 2.93374 R17 2.08497 -0.00549 -0.02504 0.00539 -0.01965 2.06532 R18 2.71687 -0.05571 -0.20946 -0.04310 -0.25396 2.46291 R19 2.05192 -0.00247 -0.01157 0.00363 -0.00795 2.04397 R20 2.05435 -0.00607 -0.02841 0.00814 -0.02027 2.03409 R21 2.30152 -0.00423 -0.00231 -0.00563 -0.00794 2.29358 R22 2.29384 -0.00908 -0.01886 0.00527 -0.01359 2.28025 A1 1.91740 -0.00390 -0.02437 0.00163 -0.02269 1.89471 A2 1.92963 0.00122 0.00892 -0.00318 0.00575 1.93539 A3 1.92792 0.00064 0.00790 -0.00754 0.00035 1.92828 A4 1.89700 0.00145 0.00752 0.00315 0.01073 1.90773 A5 1.89831 0.00187 0.00943 0.00481 0.01427 1.91258 A6 1.89288 -0.00121 -0.00920 0.00142 -0.00780 1.88508 A7 2.00898 -0.00410 -0.01395 -0.00813 -0.02209 1.98688 A8 2.15415 0.00810 0.03472 0.00460 0.03931 2.19346 A9 2.11973 -0.00399 -0.02060 0.00327 -0.01734 2.10239 A10 2.16105 0.00987 0.03584 0.02306 0.05892 2.21996 A11 2.10961 -0.01071 -0.04388 -0.02939 -0.07332 2.03629 A12 1.99284 0.00102 0.00904 0.00633 0.01544 2.00828 A13 2.04714 0.00149 0.00058 -0.00875 -0.00607 2.04107 A14 2.10984 0.00323 -0.01112 0.02251 0.01349 2.12333 A15 2.12592 -0.00469 0.01086 -0.01288 -0.00740 2.11852 A16 2.13018 -0.01062 -0.04058 0.00092 -0.04169 2.08850 A17 2.08873 0.00370 0.02656 -0.02974 -0.00216 2.08657 A18 2.06419 0.00691 0.01401 0.02860 0.04348 2.10768 A19 2.14526 -0.00640 -0.04476 0.00615 -0.03784 2.10742 A20 2.09469 0.00417 0.02693 -0.00037 0.02592 2.12061 A21 2.04323 0.00224 0.01794 -0.00576 0.01174 2.05497 A22 1.94435 0.01224 0.06197 0.00114 0.06187 2.00622 A23 1.92944 -0.00317 -0.01470 -0.01574 -0.03176 1.89768 A24 1.91014 -0.00040 0.00920 0.02653 0.03241 1.94255 A25 1.91186 -0.00748 -0.03815 0.00158 -0.03278 1.87908 A26 1.88806 0.00122 0.00774 0.03063 0.03039 1.91845 A27 1.87833 -0.00282 -0.02621 -0.04466 -0.07035 1.80799 A28 2.06087 0.01324 0.04630 0.02739 0.06823 2.12911 A29 2.10346 -0.00770 -0.01528 -0.02064 -0.04037 2.06309 A30 2.09889 -0.00456 -0.02316 0.01905 -0.00870 2.09019 A31 2.06820 -0.00037 -0.00755 0.03081 0.01699 2.08519 A32 2.14772 -0.00250 0.01255 -0.05959 -0.04513 2.10259 A33 2.04958 0.00343 -0.00059 0.03492 0.03666 2.08625 A34 1.98434 0.00870 0.05773 -0.02636 0.02764 2.01197 A35 2.05526 -0.00400 -0.01393 -0.00619 -0.02386 2.03140 A36 2.24341 -0.00471 -0.04380 0.03600 -0.01158 2.23183 D1 -3.13757 -0.00008 -0.00249 0.00474 0.00227 -3.13530 D2 -0.02311 0.00015 0.00330 -0.00619 -0.00288 -0.02599 D3 -1.04391 -0.00001 -0.00303 0.00768 0.00462 -1.03929 D4 2.07055 0.00022 0.00275 -0.00324 -0.00052 2.07002 D5 1.05141 -0.00031 -0.00370 0.00250 -0.00118 1.05023 D6 -2.11732 -0.00008 0.00209 -0.00843 -0.00632 -2.12364 D7 3.07333 0.00063 0.00450 -0.00162 0.00260 3.07594 D8 0.15614 -0.00042 -0.00208 -0.00217 -0.00396 0.15218 D9 -0.04171 0.00020 -0.00229 0.00905 0.00647 -0.03524 D10 -2.95891 -0.00086 -0.00888 0.00850 -0.00009 -2.95900 D11 -2.52306 -0.00428 -0.03175 -0.11625 -0.14847 -2.67154 D12 0.64374 -0.00574 -0.04354 -0.15467 -0.19831 0.44543 D13 0.40761 -0.00476 -0.03240 -0.12010 -0.15240 0.25521 D14 -2.70877 -0.00622 -0.04419 -0.15853 -0.20224 -2.91101 D15 3.10987 -0.00090 -0.00520 -0.02895 -0.03271 3.07716 D16 -0.01841 -0.00021 -0.00365 -0.00915 -0.01438 -0.03280 D17 -0.05718 0.00069 0.00622 0.01040 0.01730 -0.03988 D18 3.09772 0.00138 0.00776 0.03020 0.03563 3.13335 D19 -2.85491 -0.00373 -0.02802 -0.05314 -0.07944 -2.93435 D20 0.08036 -0.00006 -0.00415 -0.01318 -0.01879 0.06157 D21 0.31305 -0.00535 -0.04010 -0.09341 -0.13152 0.18152 D22 -3.03487 -0.00168 -0.01624 -0.05345 -0.07087 -3.10574 D23 -0.01271 0.00073 0.00258 0.02357 0.02245 0.00974 D24 3.13219 -0.00009 -0.01170 0.01521 -0.00168 3.13051 D25 3.11576 0.00003 0.00114 0.00362 0.00356 3.11931 D26 -0.02253 -0.00079 -0.01314 -0.00474 -0.02058 -0.04311 D27 -0.15253 0.00530 0.02875 0.02715 0.05190 -0.10063 D28 1.97758 0.00196 0.01301 0.01897 0.02903 2.00661 D29 -2.23967 -0.00365 -0.02254 -0.02896 -0.05624 -2.29591 D30 2.98585 0.00610 0.04273 0.03528 0.07518 3.06103 D31 -1.16723 0.00276 0.02699 0.02711 0.05231 -1.11492 D32 0.89871 -0.00285 -0.00856 -0.02083 -0.03296 0.86575 D33 0.39152 -0.00342 -0.03381 -0.10509 -0.14515 0.24637 D34 -2.53734 -0.00804 -0.06877 -0.24321 -0.31499 -2.85233 D35 -1.74872 -0.00245 -0.03174 -0.08700 -0.12232 -1.87104 D36 1.60561 -0.00707 -0.06670 -0.22512 -0.29216 1.31344 D37 2.49171 0.00434 0.01714 -0.05183 -0.03765 2.45406 D38 -0.43715 -0.00029 -0.01781 -0.18995 -0.20750 -0.64464 D39 -2.66866 -0.00448 -0.03817 0.09705 0.05879 -2.60986 D40 0.49129 -0.00361 0.00025 -0.08459 -0.08411 0.40718 D41 -0.51957 0.00375 0.00431 0.08904 0.09357 -0.42600 D42 2.64038 0.00462 0.04272 -0.09260 -0.04933 2.59104 D43 1.52929 -0.00044 -0.02408 0.10118 0.07648 1.60578 D44 -1.59395 0.00043 0.01433 -0.08046 -0.06642 -1.66037 D45 -0.48347 0.00739 0.06272 0.13615 0.19740 -0.28607 D46 2.85281 0.00460 0.03840 0.10973 0.14700 2.99981 D47 2.44596 0.01160 0.09876 0.26887 0.36602 2.81198 D48 -0.50094 0.00881 0.07444 0.24244 0.31562 -0.18532 Item Value Threshold Converged? Maximum Force 0.055706 0.000450 NO RMS Force 0.009167 0.000300 NO Maximum Displacement 0.453738 0.001800 NO RMS Displacement 0.107268 0.001200 NO Predicted change in Energy=-3.851183D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043644 -0.054828 0.030153 2 6 0 -0.073363 -0.070936 1.525721 3 7 0 1.181073 0.065806 2.206697 4 6 0 1.381103 0.156003 3.539583 5 6 0 2.556816 0.855150 3.975063 6 6 0 2.770565 1.041738 5.285103 7 6 0 1.805467 0.519615 6.298120 8 6 0 0.563094 -0.081145 5.732304 9 6 0 0.457332 -0.387644 4.469961 10 1 0 -0.402328 -0.937620 4.127715 11 1 0 -0.281595 -0.225204 6.392348 12 7 0 2.513427 -0.572303 7.144682 13 8 0 1.789689 -1.449272 7.569201 14 8 0 3.718228 -0.520717 7.187258 15 1 0 1.547093 1.286629 7.032564 16 1 0 3.650109 1.554671 5.646107 17 1 0 3.244770 1.250816 3.240576 18 1 0 1.986690 0.293959 1.635059 19 8 0 -1.097392 -0.153428 2.147119 20 1 0 -0.948179 -0.156685 -0.394535 21 1 0 0.490007 0.879738 -0.315372 22 1 0 0.674769 -0.877338 -0.312604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500224 0.000000 3 N 2.458788 1.433888 0.000000 4 C 3.761561 2.494516 1.350827 0.000000 5 C 4.765124 3.711436 2.375469 1.435532 0.000000 6 C 6.021051 4.843442 3.599377 2.400411 1.340414 7 C 6.536162 5.162804 4.163599 2.814574 2.464488 8 C 5.725822 4.254471 3.582373 2.352319 2.817706 9 C 4.471443 3.008404 2.419046 1.419334 2.489436 10 H 4.215237 2.762197 2.684088 2.173139 3.463215 11 H 6.372781 4.873523 4.443396 3.323877 3.881624 12 N 7.548784 6.206092 5.154227 3.848290 3.476491 13 O 7.863230 6.472590 5.605562 4.356797 4.337819 14 O 8.058770 6.828724 5.620246 4.384705 3.682402 15 H 7.286537 5.898659 4.991330 3.675158 3.248696 16 H 6.865567 5.786572 4.488029 3.397367 2.115894 17 H 4.717916 3.962040 2.594610 2.182034 1.081343 18 H 2.544171 2.094975 1.013826 2.003242 2.472973 19 O 2.406913 1.200657 2.289763 2.859657 4.208544 20 H 1.083719 2.111881 3.368920 4.582642 5.692292 21 H 1.091806 2.147275 2.738775 4.022253 4.762367 22 H 1.091936 2.142294 2.737286 4.050437 4.992765 6 7 8 9 10 6 C 0.000000 7 C 1.493395 0.000000 8 C 2.516701 1.491493 0.000000 9 C 2.838774 2.445966 1.303318 0.000000 10 H 3.914672 3.421776 2.059198 1.076393 0.000000 11 H 3.485228 2.217986 1.081624 2.065907 2.377116 12 N 2.475739 1.552470 2.457611 3.378721 4.211553 13 O 3.519141 2.343590 2.598172 3.536597 4.112244 14 O 2.637712 2.351917 3.502140 4.246746 5.149135 15 H 2.147201 1.092921 2.128317 3.249262 4.145560 16 H 1.080287 2.213406 3.494708 3.917873 4.993923 17 H 2.109188 3.457574 3.895409 3.459154 4.344834 18 H 3.807421 4.672033 4.353705 3.292444 3.665723 19 O 5.122153 5.109832 3.951707 2.804928 2.240721 20 H 6.893734 7.268533 6.310928 5.068740 4.621532 21 H 6.049174 6.752658 6.123971 4.950428 4.882629 22 H 6.277701 6.850665 6.098139 4.812484 4.569486 11 12 13 14 15 11 H 0.000000 12 N 2.915241 0.000000 13 O 2.678346 1.213708 0.000000 14 O 4.088739 1.206656 2.174249 0.000000 15 H 2.457562 2.098095 2.798569 2.829180 0.000000 16 H 4.379854 2.839330 4.022826 2.585928 2.533137 17 H 4.954548 4.370431 5.305160 4.351872 4.154823 18 H 5.295890 5.602126 6.188029 5.872720 5.505606 19 O 4.323499 6.179734 6.278011 6.980551 5.738870 20 H 6.819884 8.306339 8.519847 8.910189 7.966890 21 H 6.841767 7.864799 8.323458 8.286866 7.434726 22 H 6.804138 7.686665 7.980790 8.101713 7.706827 16 17 18 19 20 16 H 0.000000 17 H 2.458293 0.000000 18 H 4.521599 2.253003 0.000000 19 O 6.139974 4.692751 3.158152 0.000000 20 H 7.782181 5.725025 3.596636 2.546033 0.000000 21 H 6.780930 4.513445 2.527326 3.106627 1.774491 22 H 7.090384 4.874323 2.624207 3.116864 1.777643 21 22 21 H 0.000000 22 H 1.766765 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 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 -4.471155 0.362466 -0.455971 2 6 0 -3.147558 -0.245841 -0.097188 3 7 0 -2.032628 0.633670 -0.295745 4 6 0 -0.737900 0.391323 0.003722 5 6 0 0.088482 1.530461 0.286931 6 6 0 1.362193 1.348908 0.662974 7 6 0 1.935588 -0.025143 0.778861 8 6 0 0.957667 -1.133702 0.580573 9 6 0 -0.222470 -0.929623 0.066504 10 1 0 -0.846286 -1.771261 -0.180720 11 1 0 1.234022 -2.124920 0.913776 12 7 0 3.055472 -0.189221 -0.283730 13 8 0 3.206631 -1.316436 -0.707553 14 8 0 3.571079 0.826884 -0.680841 15 1 0 2.460889 -0.157362 1.728100 16 1 0 2.013235 2.184874 0.873511 17 1 0 -0.332938 2.524235 0.222732 18 1 0 -2.248449 1.598749 -0.519101 19 8 0 -2.981528 -1.347535 0.350343 20 1 0 -5.248917 -0.368504 -0.268308 21 1 0 -4.663732 1.255857 0.141361 22 1 0 -4.486266 0.650782 -1.509048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2522405 0.3955460 0.3589797 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 771.9287507114 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 405 RedAO= T EigKep= 1.75D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384840/Gau-11895.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999963 0.008059 -0.001010 0.002732 Ang= 0.98 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.256097515 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001436641 -0.000431547 0.001884864 2 6 -0.016359391 -0.004781809 -0.005521855 3 7 0.012210654 0.001828705 0.016868336 4 6 0.006219103 -0.004084430 -0.022397892 5 6 0.002138470 -0.000603096 0.003744578 6 6 -0.001060350 -0.002504840 0.003286377 7 6 -0.006265060 0.012348047 -0.003825890 8 6 0.005226276 0.013264869 0.046498724 9 6 -0.018944182 -0.006429124 -0.038707341 10 1 -0.001826334 0.003218254 -0.004286216 11 1 0.004507412 -0.009287961 0.004912532 12 7 -0.001520698 -0.017959784 -0.010631733 13 8 0.002391447 0.004449823 0.008126959 14 8 0.004413790 0.003816150 0.008297947 15 1 0.001661651 0.002921858 0.000656820 16 1 0.001418830 -0.000109188 0.000112642 17 1 0.000667254 0.000398847 -0.001345600 18 1 -0.001947207 0.003893768 -0.002809686 19 8 0.005749427 -0.000032171 -0.003346585 20 1 -0.001676302 -0.000137988 -0.000736449 21 1 0.000649033 0.001050328 -0.000357553 22 1 0.000909535 -0.000828709 -0.000422980 ------------------------------------------------------------------- Cartesian Forces: Max 0.046498724 RMS 0.010088507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052738943 RMS 0.006381018 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= -2.95D-02 DEPred=-3.85D-02 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 9.59D-01 DXNew= 8.4853D-01 2.8765D+00 Trust test= 7.65D-01 RLast= 9.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00375 0.00488 0.00550 Eigenvalues --- 0.01084 0.01399 0.01459 0.01552 0.01566 Eigenvalues --- 0.01814 0.01977 0.02430 0.02726 0.02841 Eigenvalues --- 0.04594 0.06185 0.06853 0.07222 0.07407 Eigenvalues --- 0.14617 0.15859 0.15942 0.15994 0.15998 Eigenvalues --- 0.16000 0.16003 0.16094 0.16607 0.19229 Eigenvalues --- 0.20268 0.21870 0.23049 0.23291 0.24822 Eigenvalues --- 0.24995 0.24997 0.25006 0.25950 0.29257 Eigenvalues --- 0.30495 0.30722 0.32013 0.32189 0.32201 Eigenvalues --- 0.32241 0.33187 0.33237 0.33589 0.34637 Eigenvalues --- 0.37537 0.43486 0.44678 0.47967 0.52851 Eigenvalues --- 0.53696 0.58758 0.94256 0.95837 1.01333 RFO step: Lambda=-2.34853378D-02 EMin= 2.29968842D-03 Quartic linear search produced a step of -0.00419. Iteration 1 RMS(Cart)= 0.10405248 RMS(Int)= 0.00921155 Iteration 2 RMS(Cart)= 0.00934580 RMS(Int)= 0.00447148 Iteration 3 RMS(Cart)= 0.00012001 RMS(Int)= 0.00447037 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00447037 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00447037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83501 -0.00027 0.00008 -0.00477 -0.00469 2.83033 R2 2.04793 0.00183 0.00011 -0.00202 -0.00192 2.04602 R3 2.06321 0.00128 0.00008 -0.00174 -0.00165 2.06156 R4 2.06346 0.00128 0.00008 -0.00169 -0.00161 2.06185 R5 2.70966 0.01265 -0.00029 0.03428 0.03398 2.74364 R6 2.26891 -0.00663 0.00005 -0.00755 -0.00750 2.26141 R7 2.55269 -0.00566 0.00037 -0.02757 -0.02720 2.52549 R8 1.91585 0.00091 0.00001 0.00086 0.00087 1.91673 R9 2.71276 0.00555 -0.00033 0.02636 0.02646 2.73923 R10 2.68215 0.01183 -0.00033 0.03497 0.03458 2.71673 R11 2.53301 0.00546 -0.00000 0.00613 0.00661 2.53963 R12 2.04344 0.00148 0.00009 -0.00169 -0.00159 2.04185 R13 2.82211 -0.00013 0.00009 -0.00767 -0.00749 2.81462 R14 2.04145 0.00114 0.00009 -0.00261 -0.00252 2.03893 R15 2.81851 0.00134 0.00051 -0.02241 -0.02237 2.79614 R16 2.93374 0.01239 -0.00019 0.04042 0.04022 2.97397 R17 2.06532 0.00210 0.00008 0.00019 0.00027 2.06559 R18 2.46291 0.05274 0.00106 0.08819 0.08879 2.55171 R19 2.04397 0.00072 0.00003 -0.00043 -0.00040 2.04358 R20 2.03409 0.00118 0.00008 -0.00243 -0.00234 2.03174 R21 2.29358 -0.00180 0.00003 -0.00301 -0.00298 2.29060 R22 2.28025 0.00486 0.00006 0.00110 0.00116 2.28141 A1 1.89471 0.00009 0.00010 -0.00530 -0.00520 1.88950 A2 1.93539 -0.00012 -0.00002 0.00100 0.00098 1.93636 A3 1.92828 0.00005 -0.00000 0.00098 0.00098 1.92925 A4 1.90773 0.00004 -0.00004 0.00271 0.00267 1.91040 A5 1.91258 0.00006 -0.00006 0.00393 0.00387 1.91645 A6 1.88508 -0.00012 0.00003 -0.00316 -0.00313 1.88196 A7 1.98688 -0.00257 0.00009 -0.01240 -0.01233 1.97456 A8 2.19346 0.00140 -0.00016 0.01342 0.01323 2.20669 A9 2.10239 0.00118 0.00007 -0.00068 -0.00063 2.10176 A10 2.21996 0.00655 -0.00025 0.03541 0.03510 2.25506 A11 2.03629 -0.00563 0.00031 -0.03693 -0.03671 1.99958 A12 2.00828 -0.00067 -0.00006 0.00508 0.00497 2.01325 A13 2.04107 0.00068 0.00003 -0.00148 -0.00102 2.04004 A14 2.12333 0.00490 -0.00006 0.01380 0.01414 2.13747 A15 2.11852 -0.00557 0.00003 -0.01248 -0.01331 2.10521 A16 2.08850 0.00719 0.00017 0.01287 0.01276 2.10126 A17 2.08657 -0.00407 0.00001 -0.01183 -0.01172 2.07486 A18 2.10768 -0.00312 -0.00018 -0.00123 -0.00125 2.10643 A19 2.10742 0.00681 0.00016 0.00806 0.00755 2.11497 A20 2.12061 -0.00372 -0.00011 -0.00402 -0.00383 2.11678 A21 2.05497 -0.00310 -0.00005 -0.00434 -0.00413 2.05084 A22 2.00622 -0.00069 -0.00026 0.01614 0.01468 2.02090 A23 1.89768 -0.00104 0.00013 -0.01103 -0.01055 1.88713 A24 1.94255 0.00037 -0.00014 0.00607 0.00565 1.94820 A25 1.87908 0.00274 0.00014 0.00198 0.00236 1.88143 A26 1.91845 0.00078 -0.00013 0.01725 0.01741 1.93586 A27 1.80799 -0.00228 0.00029 -0.03678 -0.03668 1.77130 A28 2.12911 -0.00248 -0.00029 0.01050 0.00741 2.13652 A29 2.06309 -0.00151 0.00017 -0.01924 -0.01859 2.04451 A30 2.09019 0.00402 0.00004 0.01122 0.01172 2.10192 A31 2.08519 -0.00446 -0.00007 -0.00316 -0.00568 2.07950 A32 2.10259 -0.00130 0.00019 -0.01693 -0.01642 2.08617 A33 2.08625 0.00604 -0.00015 0.02816 0.02837 2.11462 A34 2.01197 0.00446 -0.00012 0.03793 0.01203 2.02401 A35 2.03140 0.00075 0.00010 0.01295 -0.01274 2.01866 A36 2.23183 -0.00359 0.00005 -0.00011 -0.02704 2.20479 D1 -3.13530 -0.00017 -0.00001 -0.00594 -0.00598 -3.14128 D2 -0.02599 0.00023 0.00001 0.00584 0.00587 -0.02012 D3 -1.03929 -0.00013 -0.00002 -0.00536 -0.00540 -1.04469 D4 2.07002 0.00026 0.00000 0.00642 0.00644 2.07647 D5 1.05023 -0.00034 0.00000 -0.00803 -0.00805 1.04218 D6 -2.12364 0.00006 0.00003 0.00375 0.00380 -2.11984 D7 3.07594 0.00081 -0.00001 0.01555 0.01537 3.09131 D8 0.15218 -0.00038 0.00002 -0.00457 -0.00445 0.14773 D9 -0.03524 0.00042 -0.00003 0.00414 0.00402 -0.03122 D10 -2.95900 -0.00077 0.00000 -0.01597 -0.01581 -2.97480 D11 -2.67154 -0.00460 0.00062 -0.12422 -0.12360 -2.79514 D12 0.44543 -0.00437 0.00083 -0.13200 -0.13144 0.31399 D13 0.25521 -0.00398 0.00064 -0.10895 -0.10804 0.14716 D14 -2.91101 -0.00375 0.00085 -0.11674 -0.11588 -3.02689 D15 3.07716 0.00051 0.00014 -0.00099 -0.00036 3.07680 D16 -0.03280 0.00040 0.00006 0.00558 0.00620 -0.02659 D17 -0.03988 0.00012 -0.00007 0.00637 0.00692 -0.03296 D18 3.13335 0.00001 -0.00015 0.01295 0.01348 -3.13636 D19 -2.93435 -0.00409 0.00033 -0.08939 -0.08816 -3.02252 D20 0.06157 -0.00133 0.00008 -0.02320 -0.02326 0.03831 D21 0.18152 -0.00375 0.00055 -0.09735 -0.09610 0.08543 D22 -3.10574 -0.00100 0.00030 -0.03116 -0.03119 -3.13693 D23 0.00974 0.00033 -0.00009 0.02039 0.02111 0.03085 D24 3.13051 -0.00008 0.00001 0.00336 0.00396 3.13447 D25 3.11931 0.00043 -0.00001 0.01354 0.01424 3.13355 D26 -0.04311 0.00002 0.00009 -0.00349 -0.00291 -0.04602 D27 -0.10063 -0.00046 -0.00022 0.02615 0.02627 -0.07436 D28 2.00661 0.00185 -0.00012 0.03134 0.03125 2.03786 D29 -2.29591 -0.00129 0.00024 -0.01587 -0.01552 -2.31142 D30 3.06103 -0.00005 -0.00031 0.04255 0.04279 3.10382 D31 -1.11492 0.00225 -0.00022 0.04774 0.04777 -1.06714 D32 0.86575 -0.00088 0.00014 0.00053 0.00101 0.86676 D33 0.24637 -0.00321 0.00061 -0.11669 -0.11639 0.12998 D34 -2.85233 -0.00404 0.00132 -0.18434 -0.18286 -3.03519 D35 -1.87104 -0.00345 0.00051 -0.11458 -0.11426 -1.98531 D36 1.31344 -0.00427 0.00122 -0.18223 -0.18073 1.13271 D37 2.45406 -0.00259 0.00016 -0.08100 -0.08095 2.37311 D38 -0.64464 -0.00342 0.00087 -0.14865 -0.14742 -0.79206 D39 -2.60986 -0.00668 -0.00025 -0.20907 -0.20633 -2.81619 D40 0.40718 0.00558 0.00035 0.18514 0.18374 0.59092 D41 -0.42600 -0.00643 -0.00039 -0.19491 -0.19345 -0.61944 D42 2.59104 0.00583 0.00021 0.19930 0.19662 2.78766 D43 1.60578 -0.00545 -0.00032 -0.19200 -0.19005 1.41573 D44 -1.66037 0.00681 0.00028 0.20221 0.20002 -1.46035 D45 -0.28607 0.00439 -0.00083 0.15056 0.14979 -0.13628 D46 2.99981 0.00227 -0.00062 0.08877 0.08762 3.08744 D47 2.81198 0.00509 -0.00153 0.21852 0.21767 3.02965 D48 -0.18532 0.00297 -0.00132 0.15673 0.15550 -0.02982 Item Value Threshold Converged? Maximum Force 0.052739 0.000450 NO RMS Force 0.006381 0.000300 NO Maximum Displacement 0.424381 0.001800 NO RMS Displacement 0.103055 0.001200 NO Predicted change in Energy=-1.835572D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066216 -0.041798 -0.026362 2 6 0 -0.112231 -0.097770 1.459660 3 7 0 1.124960 0.108542 2.190905 4 6 0 1.325234 0.175013 3.510575 5 6 0 2.546778 0.815238 3.956774 6 6 0 2.784452 0.987148 5.268286 7 6 0 1.826429 0.494169 6.296667 8 6 0 0.573022 -0.096894 5.778018 9 6 0 0.369007 -0.321658 4.462274 10 1 0 -0.529236 -0.797437 4.111923 11 1 0 -0.181260 -0.369042 6.503586 12 7 0 2.554917 -0.602719 7.158553 13 8 0 1.835337 -1.342965 7.793774 14 8 0 3.736799 -0.429952 7.334068 15 1 0 1.615377 1.257952 7.049584 16 1 0 3.691714 1.455925 5.616523 17 1 0 3.243629 1.182618 3.217238 18 1 0 1.911105 0.394633 1.617399 19 8 0 -1.141299 -0.269075 2.045948 20 1 0 -0.898519 -0.204097 -0.490253 21 1 0 0.459708 0.927547 -0.335658 22 1 0 0.768877 -0.808373 -0.356661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497744 0.000000 3 N 2.461669 1.451870 0.000000 4 C 3.760592 2.519319 1.336434 0.000000 5 C 4.770017 3.760252 2.374716 1.449536 0.000000 6 C 6.039936 4.906470 3.605015 2.424547 1.343914 7 C 6.585309 5.244562 4.183066 2.848748 2.469229 8 C 5.826723 4.372389 3.635136 2.404382 2.836306 9 C 4.507533 3.049165 2.432211 1.437631 2.508137 10 H 4.248641 2.774514 2.692113 2.178608 3.476587 11 H 6.542824 5.051688 4.531392 3.394648 3.915478 12 N 7.624386 6.312371 5.218063 3.927433 3.501722 13 O 8.122644 6.742739 5.831264 4.572773 4.459435 14 O 8.234062 7.030935 5.793428 4.560782 3.791143 15 H 7.359229 6.005819 5.016813 3.712348 3.260212 16 H 6.872377 5.844953 4.487597 3.417014 2.115686 17 H 4.702774 3.998784 2.587616 2.186677 1.080501 18 H 2.509190 2.088356 1.014288 1.993889 2.460419 19 O 2.409194 1.196688 2.302073 2.902779 4.292890 20 H 1.082705 2.105164 3.373548 4.592976 5.717094 21 H 1.090931 2.145124 2.738038 4.013596 4.774248 22 H 1.091085 2.140170 2.730864 4.028907 4.939915 6 7 8 9 10 6 C 0.000000 7 C 1.489431 0.000000 8 C 2.515034 1.479655 0.000000 9 C 2.863041 2.480856 1.350304 0.000000 10 H 3.937314 3.462731 2.116980 1.075152 0.000000 11 H 3.487215 2.195168 1.081414 2.114709 2.454519 12 N 2.480619 1.573755 2.467720 3.482400 4.339569 13 O 3.564876 2.369909 2.685033 3.780487 4.409629 14 O 2.680036 2.362142 3.541427 4.427296 5.358761 15 H 2.147812 1.093066 2.130491 3.277618 4.177779 16 H 1.078956 2.206096 3.487631 3.941126 5.015763 17 H 2.110888 3.459090 3.914957 3.475113 4.353802 18 H 3.800366 4.681092 4.398046 3.314279 3.687674 19 O 5.231929 5.240091 4.110582 2.849986 2.218567 20 H 6.938596 7.346781 6.439576 5.113508 4.654938 21 H 6.067303 6.785534 6.199948 4.958719 4.871813 22 H 6.239107 6.861618 6.178903 4.859930 4.653328 11 12 13 14 15 11 H 0.000000 12 N 2.823163 0.000000 13 O 2.584526 1.212132 0.000000 14 O 4.005571 1.207270 2.158815 0.000000 15 H 2.484578 2.087272 2.714217 2.725873 0.000000 16 H 4.372335 2.812148 4.002542 2.551181 2.530618 17 H 4.993756 4.381292 5.413552 4.448808 4.164584 18 H 5.369917 5.666885 6.416587 6.057508 5.508303 19 O 4.560943 6.317599 6.561334 7.196245 5.913328 20 H 7.032457 8.401747 8.797505 9.097098 8.081238 21 H 6.990511 7.930625 8.551915 8.450256 7.482415 22 H 6.939651 7.727268 8.237276 8.252217 7.735549 16 17 18 19 20 16 H 0.000000 17 H 2.456023 0.000000 18 H 4.504432 2.226213 0.000000 19 O 6.251612 4.765179 3.152988 0.000000 20 H 7.817841 5.729386 3.562957 2.548624 0.000000 21 H 6.793637 4.520879 2.490981 3.109208 1.774626 22 H 7.024881 4.781338 2.578530 3.116432 1.778541 21 22 21 H 0.000000 22 H 1.763362 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 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 -4.526268 0.417767 -0.436226 2 6 0 -3.231011 -0.259617 -0.109582 3 7 0 -2.082017 0.620331 -0.225476 4 6 0 -0.795955 0.369522 0.037577 5 6 0 0.063095 1.515569 0.260653 6 6 0 1.351029 1.343376 0.603698 7 6 0 1.940956 -0.018768 0.725990 8 6 0 1.000335 -1.146372 0.543992 9 6 0 -0.275458 -0.966673 0.139786 10 1 0 -0.927292 -1.803964 -0.033441 11 1 0 1.381694 -2.141499 0.727688 12 7 0 3.075787 -0.159677 -0.355216 13 8 0 3.412088 -1.292021 -0.627178 14 8 0 3.694963 0.847977 -0.597614 15 1 0 2.508776 -0.130039 1.653347 16 1 0 2.004850 2.186025 0.766817 17 1 0 -0.358672 2.507195 0.181445 18 1 0 -2.312037 1.596594 -0.376408 19 8 0 -3.091181 -1.396288 0.237529 20 1 0 -5.324647 -0.305032 -0.324851 21 1 0 -4.704312 1.261710 0.231750 22 1 0 -4.512052 0.798253 -1.458720 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3076465 0.3776413 0.3417866 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 764.3334441256 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 405 RedAO= T EigKep= 1.73D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384840/Gau-11895.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999975 -0.006523 0.002026 -0.001551 Ang= -0.80 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.264672178 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000601859 -0.000215080 0.002062638 2 6 -0.008084862 -0.004133543 -0.000126775 3 7 0.006703180 0.001999834 0.003165459 4 6 0.000772311 0.002235407 -0.001389374 5 6 -0.004127360 -0.002484427 0.005226666 6 6 -0.003681922 -0.003763568 -0.003098269 7 6 0.001262482 -0.002918208 -0.012810303 8 6 -0.001535524 -0.002006172 -0.007066482 9 6 -0.000956794 0.007952514 0.004940712 10 1 -0.001974927 0.000332757 -0.000905255 11 1 0.000994655 -0.004120560 0.000317570 12 7 -0.003098309 0.013969708 0.037980354 13 8 -0.002244388 -0.006578187 -0.011425453 14 8 0.008304547 -0.004347335 -0.011173661 15 1 0.001008789 0.001392409 0.001041969 16 1 0.001804066 0.000967514 0.000190942 17 1 0.001613824 0.000348560 -0.001562708 18 1 -0.000266983 0.001416564 -0.001047893 19 8 0.003497219 -0.000083230 -0.001621605 20 1 -0.002008788 -0.000361154 -0.001774440 21 1 0.000467790 0.001839416 -0.000405713 22 1 0.000949137 -0.001443217 -0.000518378 ------------------------------------------------------------------- Cartesian Forces: Max 0.037980354 RMS 0.006358115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009170019 RMS 0.002841937 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= -8.57D-03 DEPred=-1.84D-02 R= 4.67D-01 Trust test= 4.67D-01 RLast= 7.47D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00296 0.00409 0.00550 0.01028 Eigenvalues --- 0.01098 0.01385 0.01505 0.01536 0.01790 Eigenvalues --- 0.01977 0.02374 0.02424 0.02825 0.02855 Eigenvalues --- 0.04432 0.05929 0.07065 0.07223 0.07429 Eigenvalues --- 0.14361 0.15932 0.15967 0.15985 0.15999 Eigenvalues --- 0.16000 0.16002 0.16107 0.16893 0.19080 Eigenvalues --- 0.20254 0.21944 0.22974 0.23297 0.24522 Eigenvalues --- 0.24967 0.24998 0.25010 0.25687 0.26951 Eigenvalues --- 0.30130 0.30546 0.30894 0.32026 0.32192 Eigenvalues --- 0.32201 0.32425 0.33238 0.33305 0.33674 Eigenvalues --- 0.34651 0.39059 0.44570 0.46500 0.52978 Eigenvalues --- 0.53869 0.58154 0.94053 0.95785 1.00901 RFO step: Lambda=-1.58594870D-02 EMin= 2.29992636D-03 Quartic linear search produced a step of -0.20543. Iteration 1 RMS(Cart)= 0.10482198 RMS(Int)= 0.01303888 Iteration 2 RMS(Cart)= 0.01371915 RMS(Int)= 0.00574384 Iteration 3 RMS(Cart)= 0.00037443 RMS(Int)= 0.00573153 Iteration 4 RMS(Cart)= 0.00000720 RMS(Int)= 0.00573153 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00573153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83033 0.00063 0.00096 0.00089 0.00185 2.83218 R2 2.04602 0.00260 0.00039 0.00748 0.00788 2.05389 R3 2.06156 0.00192 0.00034 0.00595 0.00629 2.06785 R4 2.06185 0.00178 0.00033 0.00567 0.00600 2.06786 R5 2.74364 0.00572 -0.00698 0.03814 0.03116 2.77479 R6 2.26141 -0.00379 0.00154 -0.00928 -0.00774 2.25367 R7 2.52549 0.00003 0.00559 -0.01034 -0.00475 2.52074 R8 1.91673 0.00079 -0.00018 0.00214 0.00196 1.91869 R9 2.73923 -0.00330 -0.00544 0.02366 0.01850 2.75772 R10 2.71673 -0.00012 -0.00710 0.03353 0.02652 2.74325 R11 2.53963 -0.00289 -0.00136 0.00434 0.00316 2.54279 R12 2.04185 0.00223 0.00033 0.00811 0.00843 2.05028 R13 2.81462 -0.00166 0.00154 -0.00888 -0.00740 2.80722 R14 2.03893 0.00200 0.00052 0.00550 0.00602 2.04495 R15 2.79614 0.00396 0.00460 0.01427 0.01859 2.81473 R16 2.97397 0.00767 -0.00826 0.06542 0.05716 3.03112 R17 2.06559 0.00150 -0.00006 0.00748 0.00742 2.07301 R18 2.55171 -0.00370 -0.01824 0.19784 0.17942 2.73112 R19 2.04358 0.00056 0.00008 0.00172 0.00180 2.04538 R20 2.03174 0.00180 0.00048 0.00349 0.00397 2.03571 R21 2.29060 -0.00064 0.00061 -0.00207 -0.00146 2.28914 R22 2.28141 0.00588 -0.00024 0.00884 0.00860 2.29001 A1 1.88950 0.00108 0.00107 0.00197 0.00303 1.89254 A2 1.93636 -0.00039 -0.00020 -0.00094 -0.00114 1.93522 A3 1.92925 -0.00019 -0.00020 0.00203 0.00183 1.93108 A4 1.91040 -0.00035 -0.00055 -0.00063 -0.00117 1.90923 A5 1.91645 -0.00044 -0.00079 -0.00043 -0.00123 1.91522 A6 1.88196 0.00027 0.00064 -0.00204 -0.00140 1.88055 A7 1.97456 -0.00055 0.00253 -0.01369 -0.01121 1.96335 A8 2.20669 0.00059 -0.00272 0.01175 0.00898 2.21567 A9 2.10176 -0.00003 0.00013 0.00232 0.00240 2.10416 A10 2.25506 -0.00088 -0.00721 0.03273 0.02521 2.28027 A11 1.99958 0.00001 0.00754 -0.03195 -0.02475 1.97483 A12 2.01325 0.00107 -0.00102 0.00745 0.00613 2.01938 A13 2.04004 0.00126 0.00021 0.00585 0.00590 2.04594 A14 2.13747 0.00040 -0.00290 0.01548 0.01241 2.14988 A15 2.10521 -0.00163 0.00273 -0.02039 -0.01785 2.08736 A16 2.10126 0.00185 -0.00262 0.03493 0.03232 2.13358 A17 2.07486 -0.00102 0.00241 -0.01444 -0.01208 2.06278 A18 2.10643 -0.00082 0.00026 -0.02027 -0.02002 2.08641 A19 2.11497 0.00138 -0.00155 0.02301 0.02116 2.13614 A20 2.11678 -0.00113 0.00079 -0.01550 -0.01453 2.10225 A21 2.05084 -0.00024 0.00085 -0.00762 -0.00664 2.04420 A22 2.02090 -0.00323 -0.00302 -0.00126 -0.00506 2.01584 A23 1.88713 0.00200 0.00217 0.00921 0.01153 1.89866 A24 1.94820 0.00057 -0.00116 -0.00735 -0.00836 1.93984 A25 1.88143 0.00301 -0.00048 0.02880 0.02797 1.90940 A26 1.93586 0.00124 -0.00358 0.01650 0.01371 1.94957 A27 1.77130 -0.00343 0.00754 -0.05092 -0.04348 1.72782 A28 2.13652 0.00099 -0.00152 -0.00534 -0.00762 2.12890 A29 2.04451 0.00003 0.00382 -0.01028 -0.00589 2.03862 A30 2.10192 -0.00102 -0.00241 0.01543 0.01359 2.11551 A31 2.07950 0.00077 0.00117 -0.01623 -0.01616 2.06335 A32 2.08617 -0.00065 0.00337 -0.00469 -0.00165 2.08452 A33 2.11462 -0.00003 -0.00583 0.02681 0.02065 2.13526 A34 2.02401 -0.00120 -0.00247 0.05925 0.02325 2.04725 A35 2.01866 0.00046 0.00262 0.03403 0.00309 2.02175 A36 2.20479 0.00523 0.00555 0.01647 -0.01243 2.19236 D1 -3.14128 -0.00015 0.00123 -0.01024 -0.00903 3.13288 D2 -0.02012 0.00016 -0.00121 0.01087 0.00968 -0.01043 D3 -1.04469 -0.00014 0.00111 -0.01033 -0.00923 -1.05393 D4 2.07647 0.00017 -0.00132 0.01078 0.00947 2.08594 D5 1.04218 -0.00018 0.00165 -0.01217 -0.01054 1.03165 D6 -2.11984 0.00013 -0.00078 0.00894 0.00817 -2.11167 D7 3.09131 0.00063 -0.00316 0.03006 0.02673 3.11804 D8 0.14773 -0.00081 0.00091 -0.02238 -0.02134 0.12639 D9 -0.03122 0.00033 -0.00083 0.01022 0.00927 -0.02195 D10 -2.97480 -0.00111 0.00325 -0.04222 -0.03880 -3.01361 D11 -2.79514 -0.00410 0.02539 -0.18804 -0.16290 -2.95804 D12 0.31399 -0.00294 0.02700 -0.15531 -0.12839 0.18560 D13 0.14716 -0.00275 0.02220 -0.13891 -0.11663 0.03053 D14 -3.02689 -0.00159 0.02381 -0.10618 -0.08212 -3.10902 D15 3.07680 0.00148 0.00007 0.03982 0.04004 3.11684 D16 -0.02659 0.00126 -0.00127 0.03382 0.03293 0.00633 D17 -0.03296 0.00031 -0.00142 0.00703 0.00624 -0.02672 D18 -3.13636 0.00009 -0.00277 0.00103 -0.00087 -3.13723 D19 -3.02252 -0.00263 0.01811 -0.12676 -0.10812 -3.13064 D20 0.03831 -0.00144 0.00478 -0.04359 -0.03869 -0.00038 D21 0.08543 -0.00138 0.01974 -0.09233 -0.07239 0.01304 D22 -3.13693 -0.00019 0.00641 -0.00916 -0.00295 -3.13988 D23 0.03085 0.00073 -0.00434 0.02010 0.01669 0.04754 D24 3.13447 0.00097 -0.00081 0.01636 0.01639 -3.13233 D25 3.13355 0.00095 -0.00293 0.02636 0.02410 -3.12554 D26 -0.04602 0.00119 0.00060 0.02262 0.02379 -0.02223 D27 -0.07436 -0.00034 -0.00540 0.02715 0.02241 -0.05195 D28 2.03786 0.00292 -0.00642 0.07070 0.06450 2.10236 D29 -2.31142 0.00023 0.00319 0.01165 0.01517 -2.29625 D30 3.10382 -0.00056 -0.00879 0.03095 0.02290 3.12672 D31 -1.06714 0.00270 -0.00981 0.07450 0.06499 -1.00215 D32 0.86676 0.00001 -0.00021 0.01545 0.01566 0.88242 D33 0.12998 -0.00078 0.02391 -0.11562 -0.09135 0.03863 D34 -3.03519 -0.00076 0.03757 -0.12444 -0.08681 -3.12200 D35 -1.98531 -0.00349 0.02347 -0.14858 -0.12471 -2.11002 D36 1.13271 -0.00348 0.03713 -0.15740 -0.12017 1.01254 D37 2.37311 -0.00164 0.01663 -0.11189 -0.09499 2.27812 D38 -0.79206 -0.00162 0.03028 -0.12071 -0.09045 -0.88251 D39 -2.81619 0.00872 0.04239 0.18030 0.22039 -2.59580 D40 0.59092 -0.00839 -0.03775 -0.21997 -0.25530 0.33562 D41 -0.61944 0.00794 0.03974 0.20290 0.24029 -0.37915 D42 2.78766 -0.00917 -0.04039 -0.19737 -0.23540 2.55227 D43 1.41573 0.00891 0.03904 0.20908 0.24569 1.66142 D44 -1.46035 -0.00820 -0.04109 -0.19120 -0.23000 -1.69035 D45 -0.13628 0.00147 -0.03077 0.14569 0.11506 -0.02122 D46 3.08744 0.00028 -0.01800 0.06266 0.04461 3.13205 D47 3.02965 0.00143 -0.04472 0.15514 0.11059 3.14024 D48 -0.02982 0.00025 -0.03194 0.07211 0.04014 0.01032 Item Value Threshold Converged? Maximum Force 0.009170 0.000450 NO RMS Force 0.002842 0.000300 NO Maximum Displacement 0.325401 0.001800 NO RMS Displacement 0.106224 0.001200 NO Predicted change in Energy=-1.389205D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116070 -0.080113 -0.076133 2 6 0 -0.134212 -0.141787 1.400258 3 7 0 1.064519 0.174896 2.186915 4 6 0 1.243001 0.249947 3.506708 5 6 0 2.501391 0.818341 3.978947 6 6 0 2.775323 0.967637 5.287866 7 6 0 1.844955 0.512140 6.352616 8 6 0 0.554991 -0.059625 5.875478 9 6 0 0.255743 -0.204629 4.469006 10 1 0 -0.671618 -0.625242 4.117498 11 1 0 -0.146781 -0.381049 6.634242 12 7 0 2.598544 -0.566008 7.270502 13 8 0 1.923101 -1.437359 7.772415 14 8 0 3.808729 -0.559159 7.207904 15 1 0 1.688007 1.296637 7.103164 16 1 0 3.714746 1.400678 5.605648 17 1 0 3.221161 1.154582 3.240014 18 1 0 1.840954 0.498755 1.618449 19 8 0 -1.162377 -0.408412 1.942534 20 1 0 -0.806580 -0.332903 -0.591992 21 1 0 0.436947 0.922210 -0.375775 22 1 0 0.904405 -0.782531 -0.363442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498724 0.000000 3 N 2.466976 1.468358 0.000000 4 C 3.770366 2.547019 1.333920 0.000000 5 C 4.789640 3.810235 2.385373 1.459324 0.000000 6 C 6.077984 4.980935 3.629213 2.456749 1.345584 7 C 6.683458 5.373134 4.251573 2.920665 2.481728 8 C 5.967809 4.528724 3.730967 2.486014 2.855894 9 C 4.548989 3.094063 2.450733 1.451666 2.515862 10 H 4.301646 2.811748 2.716899 2.191982 3.488713 11 H 6.722260 5.239465 4.642740 3.480103 3.937251 12 N 7.769931 6.489044 5.361439 4.082821 3.572142 13 O 8.167447 6.820222 5.876593 4.637434 4.451180 14 O 8.180612 7.032051 5.768870 4.575638 3.746038 15 H 7.477214 6.157328 5.080999 3.772014 3.263601 16 H 6.886642 5.905843 4.495996 3.440822 2.111279 17 H 4.707748 4.040273 2.592278 2.191484 1.084964 18 H 2.486347 2.087865 1.015327 1.996240 2.471895 19 O 2.411892 1.192592 2.314959 2.943794 4.367505 20 H 1.086874 2.111318 3.388391 4.619506 5.758604 21 H 1.094258 2.147698 2.742208 4.021857 4.820407 22 H 1.094262 2.144742 2.728850 4.019791 4.895866 6 7 8 9 10 6 C 0.000000 7 C 1.485515 0.000000 8 C 2.516035 1.489491 0.000000 9 C 2.897071 2.566581 1.445247 0.000000 10 H 3.973465 3.552819 2.216976 1.077252 0.000000 11 H 3.488606 2.200934 1.082368 2.209388 2.582456 12 N 2.512800 1.604000 2.525594 3.669836 4.543006 13 O 3.561359 2.412982 2.714451 3.900285 4.555273 14 O 2.661875 2.394913 3.551296 4.500107 5.443205 15 H 2.141449 1.096992 2.151833 3.353203 4.263291 16 H 1.082139 2.200814 3.491325 3.979154 5.055604 17 H 2.104143 3.463374 3.940613 3.485910 4.369379 18 H 3.815432 4.734187 4.481939 3.336662 3.717745 19 O 5.346985 5.416667 4.305700 2.904419 2.240163 20 H 7.006723 7.481464 6.614886 5.172879 4.720484 21 H 6.127553 6.886355 6.328989 4.977399 4.879860 22 H 6.204894 6.904074 6.290374 4.909917 4.752622 11 12 13 14 15 11 H 0.000000 12 N 2.824154 0.000000 13 O 2.587593 1.211360 0.000000 14 O 4.000859 1.211823 2.155344 0.000000 15 H 2.530013 2.080031 2.824518 2.820002 0.000000 16 H 4.375380 2.808114 3.994913 2.533183 2.522113 17 H 5.022148 4.426389 5.380128 4.361913 4.158686 18 H 5.466564 5.801152 6.451867 6.019412 5.544557 19 O 4.800448 6.523543 6.675808 7.242841 6.137099 20 H 7.256452 8.571349 8.867597 9.065905 8.251896 21 H 7.153989 8.084111 8.612156 8.430632 7.592093 22 H 7.087578 7.822666 8.225492 8.112353 7.790198 16 17 18 19 20 16 H 0.000000 17 H 2.429076 0.000000 18 H 4.496923 2.228128 0.000000 19 O 6.362196 4.831336 3.154042 0.000000 20 H 7.865013 5.754961 3.547836 2.560491 0.000000 21 H 6.837420 4.569439 2.475375 3.114957 1.780005 22 H 6.949421 4.701560 2.539037 3.119147 1.783779 21 22 21 H 0.000000 22 H 1.767714 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 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 -4.540631 0.486760 -0.493547 2 6 0 -3.285862 -0.257738 -0.150834 3 7 0 -2.103596 0.612869 -0.131707 4 6 0 -0.828085 0.340193 0.147686 5 6 0 0.077160 1.473484 0.308350 6 6 0 1.376981 1.315726 0.618469 7 6 0 2.003809 -0.023292 0.762944 8 6 0 1.081651 -1.182900 0.609597 9 6 0 -0.317799 -1.011130 0.292148 10 1 0 -0.988021 -1.845817 0.171437 11 1 0 1.512701 -2.168473 0.729441 12 7 0 3.200641 -0.150457 -0.297358 13 8 0 3.435521 -1.253135 -0.740443 14 8 0 3.626092 0.893767 -0.741321 15 1 0 2.587636 -0.089034 1.689343 16 1 0 2.020502 2.177329 0.739073 17 1 0 -0.329318 2.473533 0.199613 18 1 0 -2.330767 1.596885 -0.236560 19 8 0 -3.186116 -1.421184 0.091486 20 1 0 -5.368099 -0.217920 -0.497768 21 1 0 -4.738669 1.275260 0.238880 22 1 0 -4.452601 0.959159 -1.476654 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2161750 0.3671638 0.3346783 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 756.3421598504 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 405 RedAO= T EigKep= 1.65D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384840/Gau-11895.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999945 -0.010480 -0.000988 0.000034 Ang= -1.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.258175574 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062044 0.000334301 0.000067845 2 6 0.000280318 -0.002450254 0.002507512 3 7 0.001923979 0.003334284 -0.002776063 4 6 -0.003789448 -0.001444368 0.015791249 5 6 -0.005043728 0.000440119 0.001563744 6 6 -0.000674350 -0.003667356 -0.003017881 7 6 -0.003710283 -0.000243330 -0.000392784 8 6 -0.008555683 -0.005394705 -0.067632070 9 6 0.025324444 0.014670872 0.062858895 10 1 -0.001440811 0.000136342 0.002933410 11 1 -0.001643798 -0.002487655 -0.003268385 12 7 0.009648934 -0.033128882 -0.021347433 13 8 -0.007185735 0.014007685 0.006701414 14 8 -0.001562085 0.013614936 0.007192938 15 1 -0.003998534 0.003558692 -0.003295072 16 1 0.000145028 -0.000396679 -0.000687289 17 1 -0.000614126 -0.000141133 0.000138223 18 1 0.000840988 -0.000421566 0.001090292 19 8 0.000633721 -0.000187162 0.001391772 20 1 0.000377591 0.000024780 -0.000320743 21 1 -0.000371965 -0.000011489 0.000215181 22 1 -0.000522414 -0.000147429 0.000285246 ------------------------------------------------------------------- Cartesian Forces: Max 0.067632070 RMS 0.013542773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077162698 RMS 0.008557606 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 5 4 DE= 6.50D-03 DEPred=-1.39D-02 R=-4.68D-01 Trust test=-4.68D-01 RLast= 7.61D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00304 0.00449 0.00550 0.01071 Eigenvalues --- 0.01338 0.01411 0.01484 0.01558 0.01751 Eigenvalues --- 0.01976 0.02392 0.02680 0.02840 0.04188 Eigenvalues --- 0.05729 0.07116 0.07219 0.07405 0.07734 Eigenvalues --- 0.14451 0.15925 0.15982 0.15994 0.15999 Eigenvalues --- 0.16000 0.16012 0.16136 0.17114 0.19302 Eigenvalues --- 0.20017 0.21999 0.23035 0.23332 0.24721 Eigenvalues --- 0.24964 0.24998 0.25008 0.25867 0.28126 Eigenvalues --- 0.30535 0.30672 0.32014 0.32071 0.32192 Eigenvalues --- 0.32201 0.33094 0.33237 0.33564 0.34630 Eigenvalues --- 0.37068 0.39615 0.44573 0.46568 0.52961 Eigenvalues --- 0.53693 0.58206 0.93656 0.95785 1.00696 RFO step: Lambda=-6.73358383D-03 EMin= 2.30025633D-03 Quartic linear search produced a step of -0.65307. Iteration 1 RMS(Cart)= 0.08172536 RMS(Int)= 0.00503054 Iteration 2 RMS(Cart)= 0.00580790 RMS(Int)= 0.00233682 Iteration 3 RMS(Cart)= 0.00003865 RMS(Int)= 0.00233657 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00233657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83218 -0.00033 -0.00121 0.00132 0.00011 2.83229 R2 2.05389 -0.00017 -0.00514 0.00640 0.00126 2.05515 R3 2.06785 -0.00018 -0.00411 0.00471 0.00060 2.06845 R4 2.06786 -0.00036 -0.00392 0.00419 0.00027 2.06812 R5 2.77479 -0.00197 -0.02035 0.01036 -0.00999 2.76481 R6 2.25367 0.00013 0.00505 -0.00343 0.00162 2.25529 R7 2.52074 -0.00288 0.00310 -0.00275 0.00036 2.52110 R8 1.91869 -0.00010 -0.00128 0.00132 0.00004 1.91873 R9 2.75772 -0.01052 -0.01208 -0.00784 -0.02004 2.73769 R10 2.74325 -0.01272 -0.01732 -0.00488 -0.02211 2.72114 R11 2.54279 -0.01137 -0.00206 -0.01032 -0.01257 2.53022 R12 2.05028 -0.00055 -0.00551 0.00507 -0.00044 2.04985 R13 2.80722 -0.00465 0.00483 -0.00803 -0.00329 2.80393 R14 2.04495 -0.00023 -0.00393 0.00467 0.00074 2.04568 R15 2.81473 -0.00725 -0.01214 0.00646 -0.00556 2.80917 R16 3.03112 -0.00014 -0.03733 0.02248 -0.01485 3.01628 R17 2.07301 0.00086 -0.00485 0.00466 -0.00019 2.07282 R18 2.73112 -0.07716 -0.11717 -0.08566 -0.20263 2.52849 R19 2.04538 -0.00049 -0.00118 0.00082 -0.00035 2.04502 R20 2.03571 0.00023 -0.00259 0.00441 0.00182 2.03753 R21 2.28914 -0.00329 0.00095 -0.00172 -0.00077 2.28837 R22 2.29001 -0.00185 -0.00562 0.00438 -0.00124 2.28878 A1 1.89254 0.00070 -0.00198 0.00724 0.00526 1.89780 A2 1.93522 -0.00031 0.00074 -0.00264 -0.00189 1.93333 A3 1.93108 -0.00043 -0.00119 -0.00190 -0.00309 1.92799 A4 1.90923 -0.00020 0.00077 -0.00221 -0.00145 1.90778 A5 1.91522 -0.00027 0.00080 -0.00307 -0.00226 1.91296 A6 1.88055 0.00049 0.00092 0.00242 0.00333 1.88388 A7 1.96335 0.00133 0.00732 -0.00060 0.00675 1.97010 A8 2.21567 0.00102 -0.00587 0.00342 -0.00241 2.21326 A9 2.10416 -0.00235 -0.00157 -0.00280 -0.00434 2.09982 A10 2.28027 -0.00830 -0.01646 -0.01238 -0.02869 2.25158 A11 1.97483 0.00554 0.01616 0.00941 0.02574 2.00058 A12 2.01938 0.00285 -0.00400 0.00939 0.00552 2.02489 A13 2.04594 0.00035 -0.00385 0.00585 0.00194 2.04788 A14 2.14988 -0.00474 -0.00810 -0.00271 -0.01087 2.13901 A15 2.08736 0.00439 0.01166 -0.00322 0.00873 2.09610 A16 2.13358 -0.00880 -0.02111 -0.00478 -0.02589 2.10770 A17 2.06278 0.00408 0.00789 0.00140 0.00932 2.07209 A18 2.08641 0.00474 0.01307 0.00349 0.01656 2.10297 A19 2.13614 -0.00880 -0.01382 -0.00375 -0.01778 2.11835 A20 2.10225 0.00376 0.00949 -0.00101 0.00827 2.11052 A21 2.04420 0.00506 0.00434 0.00600 0.01011 2.05431 A22 2.01584 0.00235 0.00330 -0.00497 -0.00141 2.01443 A23 1.89866 0.00084 -0.00753 0.02122 0.01350 1.91216 A24 1.93984 -0.00124 0.00546 -0.01415 -0.00880 1.93104 A25 1.90940 -0.00266 -0.01827 0.01927 0.00151 1.91091 A26 1.94957 -0.00206 -0.00895 -0.00728 -0.01696 1.93261 A27 1.72782 0.00281 0.02840 -0.01300 0.01548 1.74330 A28 2.12890 0.00410 0.00498 0.00986 0.01538 2.14428 A29 2.03862 0.00213 0.00385 0.00531 0.00882 2.04744 A30 2.11551 -0.00622 -0.00888 -0.01482 -0.02404 2.09147 A31 2.06335 0.00680 0.01055 0.00998 0.02156 2.08491 A32 2.08452 -0.00016 0.00108 -0.00098 0.00026 2.08478 A33 2.13526 -0.00664 -0.01348 -0.00845 -0.02177 2.11349 A34 2.04725 -0.00753 -0.01518 -0.02226 -0.02368 2.02357 A35 2.02175 -0.00096 -0.00202 -0.00987 0.00187 2.02362 A36 2.19236 0.01198 0.00812 0.02052 0.04242 2.23478 D1 3.13288 -0.00003 0.00590 -0.00496 0.00095 3.13383 D2 -0.01043 -0.00006 -0.00632 0.00483 -0.00151 -0.01195 D3 -1.05393 -0.00002 0.00603 -0.00469 0.00136 -1.05257 D4 2.08594 -0.00004 -0.00619 0.00510 -0.00110 2.08484 D5 1.03165 0.00012 0.00688 -0.00460 0.00229 1.03394 D6 -2.11167 0.00009 -0.00534 0.00518 -0.00017 -2.11184 D7 3.11804 0.00022 -0.01746 0.02312 0.00584 3.12388 D8 0.12639 -0.00094 0.01394 -0.03296 -0.01916 0.10723 D9 -0.02195 0.00024 -0.00605 0.01403 0.00812 -0.01383 D10 -3.01361 -0.00092 0.02534 -0.04204 -0.01688 -3.03049 D11 -2.95804 -0.00222 0.10638 -0.14802 -0.04143 -2.99947 D12 0.18560 -0.00168 0.08385 -0.10598 -0.02201 0.16359 D13 0.03053 -0.00087 0.07617 -0.09085 -0.01480 0.01573 D14 -3.10902 -0.00034 0.05363 -0.04881 0.00462 -3.10440 D15 3.11684 0.00104 -0.02615 0.03235 0.00645 3.12329 D16 0.00633 0.00042 -0.02150 0.02831 0.00658 0.01292 D17 -0.02672 0.00051 -0.00408 -0.00812 -0.01249 -0.03920 D18 -3.13723 -0.00010 0.00057 -0.01216 -0.01235 3.13360 D19 -3.13064 -0.00081 0.07061 -0.08165 -0.01121 3.14133 D20 -0.00038 -0.00077 0.02527 -0.02780 -0.00242 -0.00280 D21 0.01304 -0.00027 0.04727 -0.03867 0.00874 0.02177 D22 -3.13988 -0.00022 0.00193 0.01519 0.01752 -3.12236 D23 0.04754 -0.00102 -0.01090 -0.00708 -0.01894 0.02861 D24 -3.13233 -0.00022 -0.01070 0.03275 0.02103 -3.11130 D25 -3.12554 -0.00042 -0.01574 -0.00302 -0.01921 3.13843 D26 -0.02223 0.00038 -0.01554 0.03680 0.02075 -0.00148 D27 -0.05195 0.00084 -0.01464 0.06514 0.04962 -0.00233 D28 2.10236 -0.00031 -0.04212 0.10394 0.06146 2.16382 D29 -2.29625 0.00283 -0.00991 0.09278 0.08237 -2.21388 D30 3.12672 0.00008 -0.01496 0.02671 0.01091 3.13763 D31 -1.00215 -0.00107 -0.04244 0.06550 0.02275 -0.97940 D32 0.88242 0.00207 -0.01023 0.05434 0.04366 0.92608 D33 0.03863 -0.00039 0.05966 -0.11285 -0.05374 -0.01511 D34 -3.12200 -0.00019 0.05669 -0.09269 -0.03605 3.12513 D35 -2.11002 -0.00110 0.08145 -0.15279 -0.07189 -2.18191 D36 1.01254 -0.00089 0.07848 -0.13263 -0.05421 0.95833 D37 2.27812 -0.00197 0.06204 -0.14402 -0.08247 2.19564 D38 -0.88251 -0.00177 0.05907 -0.12386 -0.06479 -0.94730 D39 -2.59580 -0.00955 -0.14393 0.01030 -0.13382 -2.72963 D40 0.33562 0.00853 0.16673 -0.04206 0.12493 0.46055 D41 -0.37915 -0.00784 -0.15693 0.03214 -0.12500 -0.50415 D42 2.55227 0.01024 0.15373 -0.02023 0.13376 2.68602 D43 1.66142 -0.00975 -0.16045 0.02468 -0.13606 1.52536 D44 -1.69035 0.00833 0.15021 -0.02769 0.12270 -1.56765 D45 -0.02122 0.00036 -0.07514 0.10153 0.02623 0.00501 D46 3.13205 0.00027 -0.02913 0.04596 0.01714 -3.13399 D47 3.14024 0.00005 -0.07222 0.08026 0.00775 -3.13520 D48 0.01032 -0.00004 -0.02622 0.02469 -0.00134 0.00898 Item Value Threshold Converged? Maximum Force 0.077163 0.000450 NO RMS Force 0.008558 0.000300 NO Maximum Displacement 0.315511 0.001800 NO RMS Displacement 0.082890 0.001200 NO Predicted change in Energy=-6.917322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060924 -0.071191 -0.037696 2 6 0 -0.116808 -0.137952 1.449015 3 7 0 1.100391 0.207840 2.183478 4 6 0 1.296550 0.270443 3.501601 5 6 0 2.557315 0.816227 3.961368 6 6 0 2.817745 0.930245 5.269772 7 6 0 1.846506 0.471765 6.293529 8 6 0 0.585769 -0.109438 5.761959 9 6 0 0.324456 -0.202201 4.452989 10 1 0 -0.602972 -0.622842 4.098744 11 1 0 -0.137929 -0.468192 6.482148 12 7 0 2.550649 -0.581583 7.264258 13 8 0 1.811079 -1.349490 7.838510 14 8 0 3.752407 -0.479246 7.374865 15 1 0 1.632289 1.274186 7.010050 16 1 0 3.747387 1.363336 5.616280 17 1 0 3.276479 1.158848 3.225122 18 1 0 1.865109 0.538582 1.603182 19 8 0 -1.113325 -0.429033 2.037700 20 1 0 -0.876920 -0.346855 -0.514355 21 1 0 0.342278 0.939449 -0.350015 22 1 0 0.851638 -0.755891 -0.359680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498785 0.000000 3 N 2.468191 1.463073 0.000000 4 C 3.764321 2.525367 1.334109 0.000000 5 C 4.797082 3.791215 2.377742 1.448721 0.000000 6 C 6.064005 4.934656 3.605050 2.424005 1.338934 7 C 6.600569 5.262668 4.185554 2.852690 2.462291 8 C 5.823481 4.369888 3.629191 2.399737 2.825947 9 C 4.500318 3.036890 2.433287 1.439964 2.502907 10 H 4.225543 2.737250 2.694387 2.182365 3.475227 11 H 6.534946 5.044000 4.524270 3.389243 3.907480 12 N 7.731609 6.413205 5.342356 4.056636 3.586502 13 O 8.168949 6.783084 5.908447 4.658079 4.503268 14 O 8.290936 7.085409 5.869904 4.647089 3.841674 15 H 7.345063 5.998215 4.971499 3.664619 3.218674 16 H 6.900386 5.878093 4.486188 3.416560 2.110529 17 H 4.743288 4.043594 2.593222 2.187653 1.084733 18 H 2.513840 2.099872 1.015346 1.999788 2.473313 19 O 2.411261 1.193450 2.308115 2.905128 4.327212 20 H 1.087540 2.115710 3.390538 4.607920 5.760106 21 H 1.094575 2.146639 2.743825 4.024072 4.848670 22 H 1.094403 2.142689 2.730991 4.020050 4.904320 6 7 8 9 10 6 C 0.000000 7 C 1.483775 0.000000 8 C 2.510957 1.486547 0.000000 9 C 2.857632 2.481623 1.338018 0.000000 10 H 3.935059 3.466293 2.107836 1.078216 0.000000 11 H 3.487333 2.203878 1.082181 2.098103 2.433268 12 N 2.516931 1.596144 2.518051 3.605982 4.468502 13 O 3.578964 2.388555 2.711306 3.871444 4.510157 14 O 2.700310 2.388759 3.572929 4.512756 5.451873 15 H 2.133582 1.096891 2.137136 3.229351 4.131683 16 H 1.082530 2.206109 3.490862 3.939621 5.017314 17 H 2.107911 3.454277 3.909478 3.474846 4.357496 18 H 3.808516 4.690859 4.399098 3.323217 3.697047 19 O 5.267564 5.261570 4.105992 2.819980 2.132117 20 H 6.981236 7.377972 6.448871 5.112605 4.629460 21 H 6.140849 6.827745 6.206100 4.936854 4.808919 22 H 6.196722 6.838282 6.161417 4.873015 4.691603 11 12 13 14 15 11 H 0.000000 12 N 2.802322 0.000000 13 O 2.532793 1.210955 0.000000 14 O 3.991464 1.211168 2.177394 0.000000 15 H 2.539337 2.086118 2.757170 2.775341 0.000000 16 H 4.381770 2.816154 4.005873 2.547107 2.534598 17 H 4.991359 4.457640 5.451835 4.486672 4.128238 18 H 5.369363 5.811412 6.515140 6.157125 5.461642 19 O 4.550390 6.384739 6.561157 7.222410 5.929892 20 H 7.036468 8.503537 8.831816 9.148114 8.095713 21 H 6.992174 8.072645 8.628358 8.562444 7.479755 22 H 6.919005 7.812904 8.275459 8.265240 7.683980 16 17 18 19 20 16 H 0.000000 17 H 2.445650 0.000000 18 H 4.508674 2.237719 0.000000 19 O 6.296455 4.816816 3.161669 0.000000 20 H 7.867252 5.788052 3.575847 2.564298 0.000000 21 H 6.882668 4.630257 2.508922 3.113311 1.779895 22 H 6.970552 4.732535 2.560393 3.116945 1.783016 21 22 21 H 0.000000 22 H 1.770231 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 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 -4.546841 0.399673 -0.457760 2 6 0 -3.248839 -0.275977 -0.133653 3 7 0 -2.112855 0.646039 -0.130674 4 6 0 -0.828895 0.395703 0.131287 5 6 0 0.062069 1.532961 0.239095 6 6 0 1.359831 1.361946 0.520719 7 6 0 1.940162 0.007751 0.696670 8 6 0 0.985080 -1.120800 0.541712 9 6 0 -0.314616 -0.941110 0.279423 10 1 0 -0.983774 -1.780626 0.179473 11 1 0 1.379221 -2.122997 0.648336 12 7 0 3.161222 -0.185617 -0.312933 13 8 0 3.435688 -1.329750 -0.599358 14 8 0 3.730716 0.826825 -0.655812 15 1 0 2.473255 -0.063233 1.652674 16 1 0 2.022135 2.211309 0.629378 17 1 0 -0.347786 2.529745 0.116271 18 1 0 -2.361037 1.623525 -0.248379 19 8 0 -3.086200 -1.432926 0.109944 20 1 0 -5.339733 -0.344635 -0.449372 21 1 0 -4.773449 1.178165 0.277560 22 1 0 -4.496748 0.871726 -1.443850 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2905172 0.3723369 0.3362469 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 761.3429376714 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 405 RedAO= T EigKep= 1.17D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/384840/Gau-11895.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999985 0.005494 0.000751 0.000023 Ang= 0.64 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999858 0.016767 0.001849 -0.000016 Ang= 1.93 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) = -645.271750419 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083900 0.000105736 0.000014311 2 6 -0.001145664 -0.001748358 -0.000670757 3 7 0.001542955 0.003338997 0.000663718 4 6 0.001679030 -0.001602095 -0.000724573 5 6 -0.004096225 0.000831498 -0.003731903 6 6 -0.000168379 -0.000411126 0.003837567 7 6 0.000334651 -0.004836230 -0.002264168 8 6 0.003546954 0.001950239 0.009522507 9 6 -0.001300873 0.001858156 -0.006422196 10 1 0.000674500 0.000653979 0.000000429 11 1 0.000972652 -0.001120895 0.000847107 12 7 0.001049897 -0.001574765 0.005131985 13 8 0.002562395 0.003327698 -0.003050170 14 8 -0.004235962 -0.000050699 -0.001303063 15 1 -0.001292459 0.001669260 -0.001005254 16 1 0.000372481 -0.001441813 -0.000088677 17 1 -0.000366358 -0.000155178 0.000267638 18 1 -0.000059673 -0.000574342 0.000073382 19 8 -0.000303045 -0.000186282 -0.001665157 20 1 0.000556474 0.000091463 0.000305618 21 1 -0.000076235 -0.000320063 0.000223111 22 1 -0.000331016 0.000194818 0.000038545 ------------------------------------------------------------------- Cartesian Forces: Max 0.009522507 RMS 0.002287345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008816213 RMS 0.001584719 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 5 4 6 DE= -7.08D-03 DEPred=-6.92D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.67D-01 DXNew= 7.1352D-01 1.9998D+00 Trust test= 1.02D+00 RLast= 6.67D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00305 0.00485 0.00550 0.01071 Eigenvalues --- 0.01257 0.01481 0.01496 0.01558 0.01731 Eigenvalues --- 0.01975 0.02420 0.02634 0.02841 0.04073 Eigenvalues --- 0.05711 0.07002 0.07237 0.07386 0.07596 Eigenvalues --- 0.14540 0.15943 0.15996 0.15999 0.16000 Eigenvalues --- 0.16002 0.16030 0.16139 0.17192 0.19326 Eigenvalues --- 0.20726 0.22038 0.23063 0.23270 0.24667 Eigenvalues --- 0.24962 0.24998 0.25166 0.25402 0.28322 Eigenvalues --- 0.30608 0.30686 0.31961 0.32167 0.32200 Eigenvalues --- 0.32203 0.33115 0.33236 0.33611 0.34630 Eigenvalues --- 0.39056 0.42721 0.44572 0.46840 0.52438 Eigenvalues --- 0.53946 0.59131 0.94227 0.96142 1.00649 RFO step: Lambda=-1.87190995D-03 EMin= 2.30003138D-03 Quartic linear search produced a step of 0.16438. Iteration 1 RMS(Cart)= 0.06257872 RMS(Int)= 0.00145201 Iteration 2 RMS(Cart)= 0.00243978 RMS(Int)= 0.00039446 Iteration 3 RMS(Cart)= 0.00000308 RMS(Int)= 0.00039446 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83229 -0.00055 0.00032 -0.00262 -0.00229 2.83000 R2 2.05515 -0.00064 0.00150 -0.00383 -0.00232 2.05283 R3 2.06845 -0.00038 0.00113 -0.00247 -0.00133 2.06711 R4 2.06812 -0.00037 0.00103 -0.00244 -0.00141 2.06671 R5 2.76481 0.00233 0.00348 0.00681 0.01029 2.77510 R6 2.25529 -0.00052 -0.00101 -0.00069 -0.00169 2.25360 R7 2.52110 0.00092 -0.00072 -0.00021 -0.00093 2.52017 R8 1.91873 -0.00027 0.00033 -0.00098 -0.00065 1.91807 R9 2.73769 -0.00295 -0.00025 -0.00188 -0.00172 2.73597 R10 2.72114 0.00048 0.00072 0.00338 0.00435 2.72549 R11 2.53022 0.00297 -0.00155 0.00501 0.00364 2.53385 R12 2.04985 -0.00047 0.00131 -0.00276 -0.00144 2.04840 R13 2.80393 -0.00168 -0.00176 -0.00714 -0.00913 2.79480 R14 2.04568 -0.00029 0.00111 -0.00220 -0.00109 2.04459 R15 2.80917 -0.00385 0.00214 -0.02345 -0.02173 2.78744 R16 3.01628 -0.00093 0.00695 -0.00213 0.00482 3.02110 R17 2.07282 0.00082 0.00119 0.00187 0.00306 2.07588 R18 2.52849 0.00882 -0.00382 0.01799 0.01400 2.54248 R19 2.04502 0.00028 0.00024 0.00033 0.00057 2.04559 R20 2.03753 -0.00084 0.00095 -0.00400 -0.00305 2.03448 R21 2.28837 -0.00512 -0.00037 -0.00615 -0.00652 2.28185 R22 2.28878 -0.00433 0.00121 -0.00598 -0.00476 2.28401 A1 1.89780 -0.00004 0.00136 -0.00165 -0.00028 1.89752 A2 1.93333 -0.00017 -0.00050 -0.00061 -0.00111 1.93222 A3 1.92799 0.00013 -0.00021 0.00117 0.00096 1.92896 A4 1.90778 0.00010 -0.00043 0.00110 0.00067 1.90845 A5 1.91296 -0.00007 -0.00057 -0.00011 -0.00068 1.91227 A6 1.88388 0.00005 0.00032 0.00013 0.00044 1.88433 A7 1.97010 -0.00178 -0.00073 -0.00828 -0.00902 1.96107 A8 2.21326 -0.00093 0.00108 -0.00224 -0.00117 2.21209 A9 2.09982 0.00272 -0.00032 0.01052 0.01019 2.11001 A10 2.25158 0.00425 -0.00057 0.02283 0.02149 2.27307 A11 2.00058 -0.00208 0.00016 -0.00972 -0.01032 1.99026 A12 2.02489 -0.00204 0.00191 -0.00741 -0.00625 2.01864 A13 2.04788 -0.00299 0.00129 -0.01277 -0.01152 2.03636 A14 2.13901 0.00475 0.00025 0.01994 0.02014 2.15914 A15 2.09610 -0.00176 -0.00150 -0.00736 -0.00913 2.08697 A16 2.10770 0.00138 0.00106 0.00274 0.00345 2.11115 A17 2.07209 -0.00076 -0.00045 -0.00130 -0.00175 2.07035 A18 2.10297 -0.00060 -0.00057 -0.00072 -0.00128 2.10169 A19 2.11835 0.00088 0.00056 -0.00017 -0.00058 2.11778 A20 2.11052 -0.00043 -0.00103 0.00021 -0.00047 2.11005 A21 2.05431 -0.00045 0.00057 -0.00006 0.00086 2.05517 A22 2.01443 -0.00004 -0.00106 0.00557 0.00296 2.01740 A23 1.91216 0.00041 0.00411 0.00961 0.01399 1.92614 A24 1.93104 -0.00031 -0.00282 -0.01140 -0.01397 1.91706 A25 1.91091 0.00042 0.00485 0.00788 0.01294 1.92385 A26 1.93261 -0.00047 -0.00053 -0.01544 -0.01569 1.91692 A27 1.74330 0.00005 -0.00460 0.00414 -0.00049 1.74281 A28 2.14428 -0.00077 0.00128 -0.00244 -0.00270 2.14158 A29 2.04744 -0.00056 0.00048 -0.00438 -0.00333 2.04411 A30 2.09147 0.00133 -0.00172 0.00685 0.00571 2.09718 A31 2.08491 0.00033 0.00089 0.00151 0.00131 2.08622 A32 2.08478 -0.00047 -0.00023 -0.00194 -0.00209 2.08269 A33 2.11349 0.00014 -0.00018 0.00047 0.00036 2.11385 A34 2.02357 -0.00052 -0.00007 -0.00069 -0.00213 2.02144 A35 2.02362 -0.00066 0.00081 -0.00385 -0.00440 2.01922 A36 2.23478 0.00121 0.00493 0.00373 0.00730 2.24209 D1 3.13383 0.00001 -0.00133 0.00303 0.00170 3.13553 D2 -0.01195 -0.00000 0.00134 0.00056 0.00190 -0.01004 D3 -1.05257 0.00001 -0.00130 0.00296 0.00166 -1.05091 D4 2.08484 -0.00001 0.00138 0.00049 0.00187 2.08670 D5 1.03394 0.00004 -0.00136 0.00349 0.00213 1.03607 D6 -2.11184 0.00002 0.00132 0.00101 0.00233 -2.10950 D7 3.12388 0.00040 0.00535 0.02132 0.02663 -3.13268 D8 0.10723 -0.00064 -0.00666 -0.03558 -0.04221 0.06502 D9 -0.01383 0.00043 0.00286 0.02364 0.02647 0.01263 D10 -3.03049 -0.00062 -0.00915 -0.03326 -0.04237 -3.07286 D11 -2.99947 -0.00117 -0.03359 -0.06314 -0.09684 -3.09630 D12 0.16359 -0.00110 -0.02472 -0.05273 -0.07744 0.08614 D13 0.01573 -0.00011 -0.02160 -0.00568 -0.02729 -0.01156 D14 -3.10440 -0.00004 -0.01274 0.00473 -0.00790 -3.11230 D15 3.12329 0.00062 0.00764 0.02191 0.02938 -3.13051 D16 0.01292 0.00010 0.00649 -0.00445 0.00192 0.01484 D17 -0.03920 0.00064 -0.00103 0.01212 0.01121 -0.02799 D18 3.13360 0.00012 -0.00217 -0.01424 -0.01625 3.11735 D19 3.14133 -0.00055 -0.01962 -0.02583 -0.04551 3.09582 D20 -0.00280 -0.00032 -0.00676 -0.00519 -0.01204 -0.01484 D21 0.02177 -0.00047 -0.01046 -0.01509 -0.02557 -0.00380 D22 -3.12236 -0.00024 0.00239 0.00555 0.00790 -3.11446 D23 0.02861 -0.00045 -0.00037 -0.04416 -0.04444 -0.01583 D24 -3.11130 -0.00041 0.00615 -0.03104 -0.02484 -3.13614 D25 3.13843 0.00008 0.00080 -0.01734 -0.01650 3.12194 D26 -0.00148 0.00013 0.00732 -0.00422 0.00311 0.00163 D27 -0.00233 0.00022 0.01184 0.07437 0.08617 0.08384 D28 2.16382 0.00108 0.02071 0.09693 0.11770 2.28152 D29 -2.21388 0.00119 0.01603 0.10106 0.11718 -2.09670 D30 3.13763 0.00018 0.00556 0.06166 0.06716 -3.07839 D31 -0.97940 0.00104 0.01442 0.08422 0.09869 -0.88071 D32 0.92608 0.00115 0.00975 0.08835 0.09817 1.02426 D33 -0.01511 -0.00002 -0.02385 -0.07879 -0.10247 -0.11758 D34 3.12513 -0.00015 -0.02020 -0.05397 -0.07410 3.05103 D35 -2.18191 -0.00087 -0.03232 -0.10224 -0.13451 -2.31642 D36 0.95833 -0.00100 -0.02866 -0.07742 -0.10615 0.85219 D37 2.19564 -0.00091 -0.02917 -0.10344 -0.13261 2.06304 D38 -0.94730 -0.00103 -0.02552 -0.07862 -0.10424 -1.05154 D39 -2.72963 -0.00000 0.01423 -0.02842 -0.01392 -2.74355 D40 0.46055 -0.00057 -0.02143 -0.01240 -0.03359 0.42696 D41 -0.50415 0.00053 0.01895 -0.00870 0.01001 -0.49414 D42 2.68602 -0.00003 -0.01671 0.00732 -0.00966 2.67637 D43 1.52536 0.00018 0.01802 -0.02115 -0.00311 1.52224 D44 -1.56765 -0.00039 -0.01764 -0.00513 -0.02278 -1.59044 D45 0.00501 0.00017 0.02323 0.05101 0.07419 0.07921 D46 -3.13399 -0.00007 0.01015 0.03002 0.04011 -3.09388 D47 -3.13520 0.00030 0.01945 0.02560 0.04500 -3.09019 D48 0.00898 0.00006 0.00638 0.00461 0.01092 0.01990 Item Value Threshold Converged? Maximum Force 0.008816 0.000450 NO RMS Force 0.001585 0.000300 NO Maximum Displacement 0.218256 0.001800 NO RMS Displacement 0.062478 0.001200 NO Predicted change in Energy=-1.172886D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079637 -0.053473 -0.060646 2 6 0 -0.135661 -0.151124 1.418147 3 7 0 1.051335 0.251465 2.183334 4 6 0 1.253876 0.292473 3.500840 5 6 0 2.535388 0.798156 3.946002 6 6 0 2.834858 0.865089 5.251274 7 6 0 1.864642 0.445378 6.285582 8 6 0 0.611022 -0.145682 5.780748 9 6 0 0.297858 -0.178354 4.472686 10 1 0 -0.643826 -0.576920 4.135863 11 1 0 -0.079291 -0.540317 6.515252 12 7 0 2.559926 -0.543426 7.331849 13 8 0 1.814902 -1.271665 7.942322 14 8 0 3.760265 -0.442119 7.430603 15 1 0 1.637335 1.291175 6.948669 16 1 0 3.790928 1.247840 5.583019 17 1 0 3.251074 1.126802 3.201171 18 1 0 1.817020 0.591202 1.610159 19 8 0 -1.131220 -0.502966 1.972454 20 1 0 -0.828245 -0.369207 -0.566742 21 1 0 0.317016 0.974399 -0.349926 22 1 0 0.912179 -0.691722 -0.369836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497571 0.000000 3 N 2.464271 1.468520 0.000000 4 C 3.765993 2.542677 1.333614 0.000000 5 C 4.775899 3.798117 2.368181 1.447811 0.000000 6 C 6.054048 4.954750 3.601353 2.427224 1.340857 7 C 6.611332 5.296126 4.186587 2.855031 2.459266 8 C 5.866239 4.426043 3.645956 2.408988 2.821402 9 C 4.540299 3.085270 2.448184 1.442266 2.497501 10 H 4.290464 2.797412 2.715172 2.181827 3.469046 11 H 6.595810 5.112253 4.546509 3.399639 3.902448 12 N 7.812866 6.510912 5.423551 4.132932 3.642034 13 O 8.279048 6.901099 6.005739 4.742155 4.557832 14 O 8.355650 7.170254 5.945855 4.718543 3.896287 15 H 7.305135 5.984181 4.912516 3.609982 3.172630 16 H 6.878812 5.892484 4.478391 3.418308 2.111497 17 H 4.700055 4.035127 2.577025 2.185111 1.083969 18 H 2.495134 2.097827 1.014999 1.995256 2.452559 19 O 2.408675 1.192555 2.318876 2.942341 4.362548 20 H 1.086310 2.113531 3.388358 4.617171 5.748184 21 H 1.093870 2.144248 2.734825 4.021335 4.838102 22 H 1.093657 2.141751 2.725370 4.008432 4.845719 6 7 8 9 10 6 C 0.000000 7 C 1.478942 0.000000 8 C 2.499490 1.475050 0.000000 9 C 2.851552 2.475974 1.345425 0.000000 10 H 3.927439 3.458150 2.113352 1.076602 0.000000 11 H 3.473481 2.191625 1.082480 2.108396 2.445717 12 N 2.527508 1.598696 2.522369 3.664021 4.525426 13 O 3.584378 2.386524 2.718376 3.941462 4.584446 14 O 2.704560 2.385814 3.567580 4.561481 5.501772 15 H 2.120557 1.098511 2.117054 3.175564 4.074967 16 H 1.081953 2.201844 3.477471 3.932990 5.009097 17 H 2.108235 3.449656 3.904269 3.470111 4.352765 18 H 3.790611 4.677939 4.403549 3.330785 3.714761 19 O 5.324661 5.336442 4.203114 2.898067 2.218864 20 H 6.985064 7.407397 6.512456 5.167239 4.710801 21 H 6.142062 6.834104 6.239086 4.958507 4.842738 22 H 6.141436 6.818707 6.182115 4.908253 4.768191 11 12 13 14 15 11 H 0.000000 12 N 2.762664 0.000000 13 O 2.481807 1.207505 0.000000 14 O 3.948379 1.208647 2.175876 0.000000 15 H 2.547355 2.088962 2.754456 2.782696 0.000000 16 H 4.364076 2.789696 3.977297 2.504090 2.550459 17 H 4.985354 4.508864 5.503975 4.539701 4.083493 18 H 5.379244 5.880224 6.600497 6.222662 5.387202 19 O 4.663149 6.507635 6.701482 7.329510 5.970474 20 H 7.123541 8.596383 8.955714 9.220480 8.081915 21 H 7.041455 8.145190 8.720656 8.625492 7.423819 22 H 6.957756 7.877374 8.381122 8.307872 7.616971 16 17 18 19 20 16 H 0.000000 17 H 2.445259 0.000000 18 H 4.484541 2.207872 0.000000 19 O 6.350515 4.834294 3.165530 0.000000 20 H 7.859463 5.751178 3.557907 2.560703 0.000000 21 H 6.880601 4.608928 2.497756 3.110216 1.778738 22 H 6.890978 4.639994 2.526857 3.114070 1.780972 21 22 21 H 0.000000 22 H 1.769343 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 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 -4.569293 0.434248 -0.437966 2 6 0 -3.289813 -0.284167 -0.138751 3 7 0 -2.140918 0.627601 -0.066159 4 6 0 -0.852671 0.373253 0.166770 5 6 0 0.034254 1.515824 0.230437 6 6 0 1.347970 1.358011 0.447567 7 6 0 1.938601 0.017288 0.649769 8 6 0 1.011732 -1.118459 0.486173 9 6 0 -0.311506 -0.956516 0.304559 10 1 0 -0.970902 -1.804408 0.231424 11 1 0 1.435155 -2.113061 0.543120 12 7 0 3.218433 -0.174032 -0.288983 13 8 0 3.522035 -1.315907 -0.538013 14 8 0 3.774102 0.843312 -0.631142 15 1 0 2.419609 -0.033320 1.636073 16 1 0 2.009065 2.212898 0.499940 17 1 0 -0.385653 2.506897 0.102215 18 1 0 -2.384012 1.607806 -0.167776 19 8 0 -3.153433 -1.456090 0.034986 20 1 0 -5.374910 -0.293019 -0.484161 21 1 0 -4.790297 1.170917 0.339869 22 1 0 -4.497927 0.962890 -1.392707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3387935 0.3642175 0.3285284 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 758.8418546200 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 405 RedAO= T EigKep= 1.21D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384840/Gau-11895.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 -0.003225 0.000984 -0.001155 Ang= -0.41 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.272790907 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255678 0.000077599 -0.000218931 2 6 -0.000103858 -0.000219303 0.000483253 3 7 -0.001438037 0.001411446 -0.000403954 4 6 0.001903402 -0.001186806 0.001875358 5 6 -0.003081338 0.000499931 -0.000989593 6 6 0.000271320 0.001501140 0.000912563 7 6 0.004272367 -0.005499656 0.000985811 8 6 -0.002850265 0.001707979 0.001203158 9 6 0.001456965 0.000825664 -0.003809046 10 1 -0.000962657 -0.000700820 -0.000881628 11 1 -0.000026848 -0.000325201 0.000111522 12 7 -0.000085951 0.000872873 -0.001758720 13 8 0.000452509 0.000866341 0.000161360 14 8 -0.000887690 0.000007725 0.000660333 15 1 -0.001059178 0.001523976 -0.000359186 16 1 0.000485413 -0.000809472 0.000105591 17 1 0.000182537 0.000027729 0.000118041 18 1 0.000105255 -0.000523091 0.000110615 19 8 0.001206125 0.000062840 0.001988730 20 1 -0.000107775 -0.000107484 -0.000133441 21 1 0.000011898 0.000088977 0.000037099 22 1 0.000000128 -0.000102386 -0.000198936 ------------------------------------------------------------------- Cartesian Forces: Max 0.005499656 RMS 0.001376517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005405732 RMS 0.001162234 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 6 7 DE= -1.04D-03 DEPred=-1.17D-03 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 1.2000D+00 1.2574D+00 Trust test= 8.87D-01 RLast= 4.19D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00300 0.00470 0.00550 0.01017 Eigenvalues --- 0.01080 0.01494 0.01536 0.01567 0.01692 Eigenvalues --- 0.01974 0.02442 0.02616 0.02840 0.03807 Eigenvalues --- 0.05700 0.06939 0.07237 0.07389 0.07832 Eigenvalues --- 0.14749 0.15954 0.15995 0.15997 0.16000 Eigenvalues --- 0.16009 0.16015 0.16152 0.17430 0.19819 Eigenvalues --- 0.21684 0.22452 0.23072 0.23218 0.24705 Eigenvalues --- 0.24961 0.24998 0.25334 0.28127 0.30053 Eigenvalues --- 0.30649 0.31324 0.31993 0.32170 0.32201 Eigenvalues --- 0.32241 0.33117 0.33236 0.33862 0.34634 Eigenvalues --- 0.39444 0.43666 0.44596 0.50013 0.52698 Eigenvalues --- 0.53925 0.59257 0.94000 0.95490 1.00653 RFO step: Lambda=-9.31611344D-04 EMin= 2.29601437D-03 Quartic linear search produced a step of -0.01219. Iteration 1 RMS(Cart)= 0.03966367 RMS(Int)= 0.00073679 Iteration 2 RMS(Cart)= 0.00117318 RMS(Int)= 0.00019934 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00019934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83000 0.00053 0.00003 0.00167 0.00170 2.83170 R2 2.05283 0.00018 0.00003 0.00042 0.00045 2.05327 R3 2.06711 0.00008 0.00002 0.00035 0.00037 2.06748 R4 2.06671 0.00012 0.00002 0.00044 0.00046 2.06717 R5 2.77510 -0.00198 -0.00013 -0.00512 -0.00525 2.76985 R6 2.25360 -0.00010 0.00002 0.00036 0.00038 2.25398 R7 2.52017 -0.00165 0.00001 0.00165 0.00166 2.52183 R8 1.91807 -0.00016 0.00001 -0.00064 -0.00063 1.91744 R9 2.73597 -0.00189 0.00002 -0.00927 -0.00945 2.72652 R10 2.72549 -0.00268 -0.00005 -0.00833 -0.00846 2.71703 R11 2.53385 0.00092 -0.00004 0.00279 0.00261 2.53647 R12 2.04840 0.00005 0.00002 0.00029 0.00031 2.04871 R13 2.79480 0.00016 0.00011 -0.00212 -0.00194 2.79286 R14 2.04459 0.00018 0.00001 0.00091 0.00092 2.04552 R15 2.78744 0.00184 0.00026 0.00350 0.00397 2.79141 R16 3.02110 -0.00192 -0.00006 -0.00982 -0.00988 3.01122 R17 2.07588 0.00118 -0.00004 0.00531 0.00527 2.08116 R18 2.54248 0.00115 -0.00017 0.01348 0.01344 2.55592 R19 2.04559 0.00021 -0.00001 0.00114 0.00114 2.04673 R20 2.03448 0.00138 0.00004 0.00334 0.00338 2.03786 R21 2.28185 -0.00072 0.00008 -0.00300 -0.00292 2.27893 R22 2.28401 -0.00083 0.00006 -0.00260 -0.00254 2.28147 A1 1.89752 0.00004 0.00000 0.00081 0.00081 1.89833 A2 1.93222 -0.00012 0.00001 -0.00128 -0.00127 1.93096 A3 1.92896 0.00024 -0.00001 0.00190 0.00188 1.93084 A4 1.90845 0.00002 -0.00001 -0.00017 -0.00018 1.90827 A5 1.91227 -0.00016 0.00001 -0.00206 -0.00206 1.91022 A6 1.88433 -0.00002 -0.00001 0.00076 0.00075 1.88508 A7 1.96107 0.00167 0.00011 0.00418 0.00428 1.96535 A8 2.21209 0.00176 0.00001 0.00350 0.00350 2.21559 A9 2.11001 -0.00343 -0.00012 -0.00765 -0.00778 2.10223 A10 2.27307 -0.00541 -0.00026 -0.01808 -0.01864 2.25443 A11 1.99026 0.00277 0.00013 0.01279 0.01261 2.00287 A12 2.01864 0.00265 0.00008 0.00746 0.00723 2.02587 A13 2.03636 0.00331 0.00014 0.00722 0.00743 2.04379 A14 2.15914 -0.00488 -0.00025 -0.01126 -0.01143 2.14771 A15 2.08697 0.00159 0.00011 0.00400 0.00397 2.09094 A16 2.11115 -0.00012 -0.00004 0.00129 0.00089 2.11204 A17 2.07035 0.00028 0.00002 0.00181 0.00176 2.07211 A18 2.10169 -0.00015 0.00002 -0.00299 -0.00303 2.09866 A19 2.11778 -0.00051 0.00001 -0.00197 -0.00188 2.11590 A20 2.11005 0.00033 0.00001 0.00118 0.00114 2.11119 A21 2.05517 0.00017 -0.00001 0.00078 0.00073 2.05590 A22 2.01740 0.00005 -0.00004 0.00274 0.00249 2.01989 A23 1.92614 0.00037 -0.00017 0.01760 0.01706 1.94320 A24 1.91706 -0.00050 0.00017 -0.01947 -0.01956 1.89750 A25 1.92385 0.00056 -0.00016 0.01768 0.01720 1.94105 A26 1.91692 -0.00060 0.00019 -0.02374 -0.02380 1.89312 A27 1.74281 0.00011 0.00001 0.00490 0.00524 1.74805 A28 2.14158 -0.00087 0.00003 -0.00686 -0.00723 2.13435 A29 2.04411 0.00047 0.00004 0.00388 0.00281 2.04692 A30 2.09718 0.00042 -0.00007 0.00480 0.00362 2.10079 A31 2.08622 -0.00006 -0.00002 0.00141 0.00159 2.08781 A32 2.08269 -0.00043 0.00003 -0.00069 -0.00076 2.08193 A33 2.11385 0.00049 -0.00000 -0.00058 -0.00068 2.11317 A34 2.02144 -0.00021 0.00003 -0.00419 -0.00416 2.01728 A35 2.01922 0.00060 0.00005 0.00141 0.00147 2.02069 A36 2.24209 -0.00041 -0.00009 0.00278 0.00269 2.24478 D1 3.13553 -0.00004 -0.00002 -0.00136 -0.00140 3.13414 D2 -0.01004 0.00006 -0.00002 0.00638 0.00636 -0.00368 D3 -1.05091 -0.00006 -0.00002 -0.00184 -0.00187 -1.05278 D4 2.08670 0.00003 -0.00002 0.00590 0.00589 2.09259 D5 1.03607 -0.00001 -0.00003 -0.00050 -0.00053 1.03554 D6 -2.10950 0.00009 -0.00003 0.00725 0.00723 -2.10228 D7 -3.13268 0.00014 -0.00032 0.01879 0.01847 -3.11420 D8 0.06502 -0.00032 0.00051 -0.03151 -0.03104 0.03398 D9 0.01263 0.00003 -0.00032 0.01153 0.01125 0.02389 D10 -3.07286 -0.00043 0.00052 -0.03876 -0.03826 -3.11111 D11 -3.09630 -0.00024 0.00118 -0.04675 -0.04556 3.14132 D12 0.08614 -0.00066 0.00094 -0.04579 -0.04480 0.04134 D13 -0.01156 0.00023 0.00033 0.00433 0.00462 -0.00694 D14 -3.11230 -0.00019 0.00010 0.00529 0.00538 -3.10692 D15 -3.13051 0.00022 -0.00036 0.02377 0.02347 -3.10704 D16 0.01484 -0.00010 -0.00002 -0.00971 -0.00977 0.00507 D17 -0.02799 0.00045 -0.00014 0.02247 0.02236 -0.00564 D18 3.11735 0.00013 0.00020 -0.01101 -0.01089 3.10647 D19 3.09582 0.00042 0.00055 0.01316 0.01374 3.10956 D20 -0.01484 0.00023 0.00015 0.00805 0.00823 -0.00662 D21 -0.00380 -0.00004 0.00031 0.01409 0.01445 0.01066 D22 -3.11446 -0.00024 -0.00010 0.00898 0.00894 -3.10552 D23 -0.01583 -0.00023 0.00054 -0.04332 -0.04284 -0.05867 D24 -3.13614 -0.00032 0.00030 -0.04253 -0.04228 3.10476 D25 3.12194 0.00009 0.00020 -0.00923 -0.00908 3.11285 D26 0.00163 0.00001 -0.00004 -0.00844 -0.00853 -0.00690 D27 0.08384 -0.00041 -0.00105 0.02850 0.02745 0.11129 D28 2.28152 0.00072 -0.00143 0.07006 0.06868 2.35020 D29 -2.09670 0.00078 -0.00143 0.07476 0.07318 -2.02352 D30 -3.07839 -0.00032 -0.00082 0.02774 0.02692 -3.05147 D31 -0.88071 0.00081 -0.00120 0.06930 0.06814 -0.81257 D32 1.02426 0.00087 -0.00120 0.07400 0.07265 1.09691 D33 -0.11758 0.00090 0.00125 0.00909 0.01022 -0.10735 D34 3.05103 0.00047 0.00090 -0.06858 -0.06770 2.98333 D35 -2.31642 -0.00014 0.00164 -0.03240 -0.03089 -2.34731 D36 0.85219 -0.00057 0.00129 -0.11006 -0.10882 0.74337 D37 2.06304 -0.00024 0.00162 -0.03497 -0.03325 2.02978 D38 -1.05154 -0.00067 0.00127 -0.11264 -0.11118 -1.16272 D39 -2.74355 -0.00085 0.00017 -0.02661 -0.02668 -2.77023 D40 0.42696 0.00001 0.00041 -0.02682 -0.02665 0.40031 D41 -0.49414 -0.00006 -0.00012 0.00428 0.00440 -0.48973 D42 2.67637 0.00080 0.00012 0.00407 0.00443 2.68080 D43 1.52224 -0.00047 0.00004 -0.01356 -0.01353 1.50872 D44 -1.59044 0.00038 0.00028 -0.01377 -0.01350 -1.60393 D45 0.07921 -0.00067 -0.00090 -0.02906 -0.02990 0.04931 D46 -3.09388 -0.00049 -0.00049 -0.02386 -0.02429 -3.11817 D47 -3.09019 -0.00023 -0.00055 0.05087 0.05035 -3.03984 D48 0.01990 -0.00005 -0.00013 0.05607 0.05596 0.07587 Item Value Threshold Converged? Maximum Force 0.005406 0.000450 NO RMS Force 0.001162 0.000300 NO Maximum Displacement 0.132154 0.001800 NO RMS Displacement 0.039466 0.001200 NO Predicted change in Energy=-5.034572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056962 -0.056132 -0.053404 2 6 0 -0.122772 -0.154294 1.431006 3 7 0 1.060300 0.291693 2.172515 4 6 0 1.268931 0.317335 3.490350 5 6 0 2.545423 0.813618 3.944195 6 6 0 2.853512 0.837112 5.250388 7 6 0 1.872742 0.425693 6.276576 8 6 0 0.608930 -0.142299 5.764588 9 6 0 0.310029 -0.167423 4.445733 10 1 0 -0.627996 -0.567540 4.095102 11 1 0 -0.062879 -0.589557 6.486876 12 7 0 2.537314 -0.532434 7.362613 13 8 0 1.770703 -1.224785 7.984945 14 8 0 3.736313 -0.446614 7.474954 15 1 0 1.633768 1.296887 6.906477 16 1 0 3.823984 1.177907 5.587614 17 1 0 3.268040 1.144120 3.206675 18 1 0 1.821058 0.632169 1.593838 19 8 0 -1.088533 -0.544810 2.011926 20 1 0 -0.849180 -0.407519 -0.539219 21 1 0 0.249419 0.978975 -0.350878 22 1 0 0.904951 -0.665097 -0.380048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498469 0.000000 3 N 2.466249 1.465742 0.000000 4 C 3.763846 2.529856 1.334493 0.000000 5 C 4.788497 3.791074 2.369989 1.442811 0.000000 6 C 6.062077 4.942553 3.603664 2.424623 1.342241 7 C 6.602868 5.272383 4.185850 2.852961 2.458249 8 C 5.844751 4.394936 3.646241 2.412265 2.824467 9 C 4.507622 3.045664 2.437461 1.437791 2.492182 10 H 4.235659 2.742888 2.699068 2.178776 3.464241 11 H 6.563091 5.074925 4.544430 3.402255 3.903507 12 N 7.834304 6.511760 5.458743 4.162370 3.673895 13 O 8.301669 6.905456 6.048861 4.778210 4.591616 14 O 8.388460 7.176859 5.985148 4.748543 3.933531 15 H 7.263395 5.930611 4.873364 3.572472 3.136842 16 H 6.894519 5.884644 4.481766 3.415757 2.113824 17 H 4.730723 4.041843 2.582680 2.181853 1.084132 18 H 2.509820 2.103215 1.014665 2.000181 2.466132 19 O 2.411753 1.192756 2.311495 2.913189 4.334124 20 H 1.086546 2.115083 3.389471 4.609689 5.754608 21 H 1.094065 2.144280 2.738138 4.028921 4.873052 22 H 1.093901 2.144073 2.730413 4.009692 4.855597 6 7 8 9 10 6 C 0.000000 7 C 1.477917 0.000000 8 C 2.502358 1.477149 0.000000 9 C 2.850591 2.479082 1.352535 0.000000 10 H 3.927930 3.463962 2.120848 1.078391 0.000000 11 H 3.474136 2.195811 1.083082 2.117433 2.457727 12 N 2.537150 1.593467 2.534671 3.688119 4.549401 13 O 3.591893 2.377606 2.729740 3.972103 4.616991 14 O 2.715877 2.381160 3.577497 4.581872 5.521342 15 H 2.107558 1.101300 2.103678 3.154640 4.061465 16 H 1.082442 2.201781 3.480063 3.932135 5.009422 17 H 2.107806 3.447795 3.907513 3.464858 4.347204 18 H 3.805039 4.687574 4.411826 3.325036 3.700472 19 O 5.285552 5.281881 4.138340 2.832280 2.133596 20 H 6.984166 7.386350 6.475678 5.123589 4.642356 21 H 6.178641 6.845762 6.227795 4.932077 4.788352 22 H 6.144536 6.814477 6.173937 4.887717 4.731429 11 12 13 14 15 11 H 0.000000 12 N 2.744300 0.000000 13 O 2.451478 1.205960 0.000000 14 O 3.928178 1.207304 2.174687 0.000000 15 H 2.571643 2.090663 2.746029 2.789921 0.000000 16 H 4.363520 2.780540 3.966874 2.491748 2.559415 17 H 4.986018 4.540552 5.539458 4.579074 4.047557 18 H 5.383647 5.928583 6.655604 6.278496 5.357338 19 O 4.591203 6.463495 6.656917 7.289269 5.895710 20 H 7.072300 8.597843 8.955059 9.233377 8.031714 21 H 7.022301 8.186377 8.755388 8.685297 7.395045 22 H 6.935203 7.913976 8.428279 8.352569 7.581161 16 17 18 19 20 16 H 0.000000 17 H 2.445217 0.000000 18 H 4.501088 2.226454 0.000000 19 O 6.315546 4.822825 3.166354 0.000000 20 H 7.867028 5.778478 3.572261 2.566025 0.000000 21 H 6.934175 4.668569 2.524330 3.113661 1.778977 22 H 6.894230 4.660691 2.533451 3.116085 1.780071 21 22 21 H 0.000000 22 H 1.770182 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 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 -4.581707 0.390635 -0.424522 2 6 0 -3.279372 -0.292650 -0.137370 3 7 0 -2.159516 0.647824 -0.038218 4 6 0 -0.866173 0.398798 0.176544 5 6 0 0.022513 1.534373 0.225647 6 6 0 1.343680 1.371622 0.397814 7 6 0 1.928684 0.032187 0.616723 8 6 0 0.994639 -1.104696 0.486229 9 6 0 -0.334563 -0.930772 0.306448 10 1 0 -1.001756 -1.774970 0.234959 11 1 0 1.420804 -2.100399 0.491327 12 7 0 3.230008 -0.185221 -0.276824 13 8 0 3.538723 -1.333790 -0.476390 14 8 0 3.793049 0.819944 -0.637672 15 1 0 2.376449 0.002141 1.622440 16 1 0 2.013797 2.221689 0.400683 17 1 0 -0.392671 2.527006 0.092817 18 1 0 -2.414104 1.624321 -0.143968 19 8 0 -3.099667 -1.463444 0.002685 20 1 0 -5.363334 -0.361058 -0.492331 21 1 0 -4.828909 1.099506 0.371324 22 1 0 -4.526766 0.944883 -1.366015 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3555009 0.3644758 0.3280537 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 759.2919681661 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 405 RedAO= T EigKep= 1.13D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384840/Gau-11895.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999985 0.005413 0.000509 -0.000968 Ang= 0.63 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.273008025 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276134 0.000291884 0.000022790 2 6 0.001688994 -0.000079371 -0.000257656 3 7 -0.001073330 0.000195043 -0.000400946 4 6 -0.000183046 -0.000105177 0.000482726 5 6 0.000397385 0.000042023 -0.000062200 6 6 0.000588647 0.000695542 0.000161332 7 6 0.000887463 -0.001638703 0.001466877 8 6 0.001421087 -0.005087867 -0.005543831 9 6 -0.000483935 0.001216689 0.005522584 10 1 0.000773929 -0.000135696 0.000439605 11 1 -0.001104819 0.002575114 0.000197436 12 7 -0.001877416 0.002345238 -0.004654005 13 8 -0.000725640 -0.001057025 0.001942037 14 8 0.001109192 0.000164014 0.000805697 15 1 0.000069913 0.000763883 0.000284928 16 1 -0.000159157 -0.000003197 0.000136457 17 1 0.000017723 0.000113313 0.000100297 18 1 -0.000045395 -0.000110080 -0.000068048 19 8 -0.000962871 -0.000113013 -0.000758239 20 1 -0.000083925 -0.000040100 0.000009366 21 1 0.000063608 -0.000081942 0.000060523 22 1 -0.000042271 0.000049429 0.000112271 ------------------------------------------------------------------- Cartesian Forces: Max 0.005543831 RMS 0.001513734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004841427 RMS 0.000848950 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -2.17D-04 DEPred=-5.03D-04 R= 4.31D-01 Trust test= 4.31D-01 RLast= 2.78D-01 DXMaxT set to 1.20D+00 ITU= 0 1 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00342 0.00550 0.00562 0.01063 Eigenvalues --- 0.01210 0.01492 0.01548 0.01568 0.01676 Eigenvalues --- 0.01970 0.02411 0.02644 0.02841 0.03478 Eigenvalues --- 0.05745 0.06858 0.07232 0.07385 0.07650 Eigenvalues --- 0.14712 0.15949 0.15977 0.15995 0.15998 Eigenvalues --- 0.16002 0.16006 0.16156 0.17718 0.19983 Eigenvalues --- 0.21591 0.22321 0.23196 0.23452 0.24673 Eigenvalues --- 0.24966 0.24998 0.25472 0.27111 0.30228 Eigenvalues --- 0.30658 0.31832 0.32138 0.32200 0.32202 Eigenvalues --- 0.33099 0.33236 0.33297 0.34623 0.37349 Eigenvalues --- 0.40813 0.43375 0.44575 0.49692 0.53343 Eigenvalues --- 0.53867 0.59038 0.94097 0.96034 1.00674 RFO step: Lambda=-7.29842711D-04 EMin= 2.27866549D-03 Quartic linear search produced a step of -0.34796. Iteration 1 RMS(Cart)= 0.04603283 RMS(Int)= 0.00176177 Iteration 2 RMS(Cart)= 0.00190045 RMS(Int)= 0.00083260 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00083260 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83170 -0.00023 -0.00059 0.00070 0.00011 2.83181 R2 2.05327 0.00008 -0.00016 0.00016 0.00001 2.05328 R3 2.06748 -0.00008 -0.00013 -0.00026 -0.00038 2.06710 R4 2.06717 -0.00009 -0.00016 -0.00015 -0.00031 2.06686 R5 2.76985 0.00009 0.00183 -0.00077 0.00105 2.77090 R6 2.25398 0.00045 -0.00013 -0.00045 -0.00058 2.25340 R7 2.52183 0.00138 -0.00058 -0.00248 -0.00306 2.51877 R8 1.91744 -0.00003 0.00022 -0.00060 -0.00038 1.91706 R9 2.72652 0.00073 0.00329 -0.00299 -0.00024 2.72628 R10 2.71703 0.00074 0.00294 -0.00234 0.00061 2.71764 R11 2.53647 -0.00021 -0.00091 0.00331 0.00185 2.53831 R12 2.04871 -0.00002 -0.00011 -0.00024 -0.00034 2.04837 R13 2.79286 -0.00024 0.00067 -0.00292 -0.00227 2.79058 R14 2.04552 -0.00010 -0.00032 0.00013 -0.00019 2.04533 R15 2.79141 0.00016 -0.00138 0.00170 0.00086 2.79227 R16 3.01122 -0.00280 0.00344 -0.01107 -0.00763 3.00359 R17 2.08116 0.00075 -0.00183 0.00640 0.00457 2.08573 R18 2.55592 -0.00484 -0.00468 0.00158 -0.00254 2.55338 R19 2.04673 -0.00025 -0.00040 0.00046 0.00006 2.04679 R20 2.03786 -0.00077 -0.00118 0.00219 0.00101 2.03887 R21 2.27893 0.00207 0.00102 -0.00141 -0.00040 2.27854 R22 2.28147 0.00119 0.00088 -0.00143 -0.00055 2.28092 A1 1.89833 -0.00003 -0.00028 -0.00024 -0.00052 1.89781 A2 1.93096 -0.00001 0.00044 -0.00108 -0.00064 1.93032 A3 1.93084 -0.00013 -0.00066 0.00148 0.00083 1.93167 A4 1.90827 0.00007 0.00006 0.00082 0.00089 1.90915 A5 1.91022 0.00008 0.00072 -0.00106 -0.00034 1.90988 A6 1.88508 0.00002 -0.00026 0.00006 -0.00020 1.88488 A7 1.96535 -0.00051 -0.00149 0.00306 0.00157 1.96693 A8 2.21559 -0.00101 -0.00122 0.00493 0.00371 2.21931 A9 2.10223 0.00152 0.00271 -0.00799 -0.00528 2.09695 A10 2.25443 0.00293 0.00649 -0.01119 -0.00470 2.24972 A11 2.00287 -0.00156 -0.00439 0.00452 0.00014 2.00300 A12 2.02587 -0.00137 -0.00252 0.00690 0.00438 2.03026 A13 2.04379 -0.00144 -0.00259 0.00762 0.00498 2.04877 A14 2.14771 0.00178 0.00398 -0.01007 -0.00615 2.14156 A15 2.09094 -0.00033 -0.00138 0.00282 0.00151 2.09244 A16 2.11204 -0.00012 -0.00031 0.00042 -0.00034 2.11170 A17 2.07211 0.00017 -0.00061 0.00122 0.00090 2.07301 A18 2.09866 -0.00005 0.00105 -0.00211 -0.00076 2.09790 A19 2.11590 -0.00076 0.00065 -0.00613 -0.00549 2.11041 A20 2.11119 0.00056 -0.00040 0.00429 0.00387 2.11507 A21 2.05590 0.00021 -0.00025 0.00164 0.00138 2.05727 A22 2.01989 0.00020 -0.00087 0.00321 0.00312 2.02302 A23 1.94320 0.00027 -0.00593 0.01881 0.01236 1.95556 A24 1.89750 -0.00042 0.00681 -0.02223 -0.01549 1.88201 A25 1.94105 -0.00021 -0.00598 0.01870 0.01225 1.95330 A26 1.89312 0.00013 0.00828 -0.01904 -0.01089 1.88223 A27 1.74805 -0.00003 -0.00182 -0.00330 -0.00494 1.74311 A28 2.13435 0.00077 0.00252 -0.00464 -0.00496 2.12939 A29 2.04692 -0.00042 -0.00098 0.00353 -0.00285 2.04406 A30 2.10079 -0.00028 -0.00126 0.00804 0.00129 2.10208 A31 2.08781 0.00021 -0.00055 -0.00140 -0.00075 2.08706 A32 2.08193 0.00014 0.00027 -0.00278 -0.00313 2.07879 A33 2.11317 -0.00034 0.00024 0.00398 0.00358 2.11675 A34 2.01728 0.00094 0.00145 0.00130 0.00271 2.02000 A35 2.02069 0.00002 -0.00051 0.00112 0.00057 2.02126 A36 2.24478 -0.00098 -0.00094 -0.00285 -0.00382 2.24096 D1 3.13414 0.00012 0.00049 0.00574 0.00624 3.14038 D2 -0.00368 -0.00013 -0.00221 0.00191 -0.00032 -0.00400 D3 -1.05278 0.00018 0.00065 0.00595 0.00661 -1.04617 D4 2.09259 -0.00007 -0.00205 0.00211 0.00005 2.09264 D5 1.03554 0.00012 0.00019 0.00629 0.00648 1.04202 D6 -2.10228 -0.00013 -0.00251 0.00245 -0.00008 -2.10235 D7 -3.11420 -0.00019 -0.00643 0.00946 0.00302 -3.11118 D8 0.03398 -0.00017 0.01080 -0.03707 -0.02623 0.00776 D9 0.02389 0.00004 -0.00392 0.01304 0.00908 0.03297 D10 -3.11111 0.00006 0.01331 -0.03348 -0.02016 -3.13127 D11 3.14132 0.00013 0.01585 -0.05461 -0.03875 3.10257 D12 0.04134 -0.00005 0.01559 -0.06508 -0.04955 -0.00821 D13 -0.00694 0.00012 -0.00161 -0.00758 -0.00913 -0.01607 D14 -3.10692 -0.00007 -0.00187 -0.01805 -0.01993 -3.12685 D15 -3.10704 -0.00037 -0.00817 0.00180 -0.00647 -3.11351 D16 0.00507 -0.00012 0.00340 -0.01668 -0.01330 -0.00823 D17 -0.00564 -0.00014 -0.00778 0.01158 0.00381 -0.00183 D18 3.10647 0.00012 0.00379 -0.00689 -0.00302 3.10345 D19 3.10956 0.00012 -0.00478 -0.00031 -0.00515 3.10441 D20 -0.00662 0.00006 -0.00286 0.00866 0.00567 -0.00095 D21 0.01066 -0.00005 -0.00503 -0.01115 -0.01628 -0.00562 D22 -3.10552 -0.00011 -0.00311 -0.00218 -0.00546 -3.11098 D23 -0.05867 0.00009 0.01491 -0.03679 -0.02178 -0.08045 D24 3.10476 0.00025 0.01471 -0.02592 -0.01112 3.09364 D25 3.11285 -0.00017 0.00316 -0.01809 -0.01488 3.09797 D26 -0.00690 -0.00001 0.00297 -0.00722 -0.00422 -0.01112 D27 0.11129 0.00014 -0.00955 0.05846 0.04905 0.16035 D28 2.35020 0.00028 -0.02390 0.10509 0.08120 2.43139 D29 -2.02352 0.00016 -0.02546 0.09868 0.07309 -1.95043 D30 -3.05147 -0.00000 -0.00937 0.04796 0.03877 -3.01270 D31 -0.81257 0.00013 -0.02371 0.09459 0.07092 -0.74165 D32 1.09691 0.00001 -0.02528 0.08818 0.06280 1.15971 D33 -0.10735 -0.00044 -0.00356 -0.05895 -0.06251 -0.16986 D34 2.98333 0.00109 0.02356 0.09746 0.12056 3.10389 D35 -2.34731 -0.00081 0.01075 -0.10560 -0.09468 -2.44199 D36 0.74337 0.00073 0.03786 0.05082 0.08840 0.83177 D37 2.02978 -0.00075 0.01157 -0.10081 -0.08898 1.94080 D38 -1.16272 0.00079 0.03869 0.05560 0.09409 -1.06863 D39 -2.77023 -0.00067 0.00928 -0.04347 -0.03446 -2.80469 D40 0.40031 0.00013 0.00927 -0.02908 -0.02009 0.38022 D41 -0.48973 -0.00034 -0.00153 -0.00727 -0.00851 -0.49824 D42 2.68080 0.00046 -0.00154 0.00712 0.00586 2.68667 D43 1.50872 -0.00028 0.00471 -0.02358 -0.01888 1.48983 D44 -1.60393 0.00052 0.00470 -0.00920 -0.00451 -1.60845 D45 0.04931 0.00033 0.01041 0.03652 0.04677 0.09607 D46 -3.11817 0.00040 0.00845 0.02729 0.03560 -3.08257 D47 -3.03984 -0.00125 -0.01752 -0.12446 -0.14215 3.10120 D48 0.07587 -0.00118 -0.01947 -0.13370 -0.15331 -0.07744 Item Value Threshold Converged? Maximum Force 0.004841 0.000450 NO RMS Force 0.000849 0.000300 NO Maximum Displacement 0.139268 0.001800 NO RMS Displacement 0.045790 0.001200 NO Predicted change in Energy=-5.067775D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037394 -0.031717 -0.054570 2 6 0 -0.114795 -0.169703 1.429810 3 7 0 1.060948 0.305793 2.165723 4 6 0 1.282792 0.304211 3.480006 5 6 0 2.560743 0.792607 3.937878 6 6 0 2.873148 0.793476 5.244260 7 6 0 1.882074 0.389325 6.261667 8 6 0 0.631644 -0.204508 5.744849 9 6 0 0.323736 -0.193080 4.429260 10 1 0 -0.616701 -0.581707 4.070617 11 1 0 -0.093844 -0.540988 6.475320 12 7 0 2.532029 -0.500216 7.407337 13 8 0 1.761219 -1.160130 8.058643 14 8 0 3.726533 -0.392022 7.542746 15 1 0 1.614019 1.285712 6.847184 16 1 0 3.847032 1.117942 5.587383 17 1 0 3.283774 1.129904 3.204117 18 1 0 1.809157 0.667011 1.583620 19 8 0 -1.055366 -0.604255 2.020084 20 1 0 -0.864695 -0.402040 -0.533827 21 1 0 0.191067 1.015697 -0.329966 22 1 0 0.899109 -0.604307 -0.409319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498528 0.000000 3 N 2.468051 1.466300 0.000000 4 C 3.762591 2.526093 1.332875 0.000000 5 C 4.794417 3.791431 2.372110 1.442683 0.000000 6 C 6.066304 4.940197 3.605453 2.425120 1.343217 7 C 6.593555 5.258026 4.178275 2.846756 2.454226 8 C 5.832345 4.379263 3.640721 2.410872 2.825032 9 C 4.495860 3.031428 2.432274 1.438114 2.493438 10 H 4.212778 2.719470 2.689011 2.177556 3.464464 11 H 6.551033 5.059196 4.541278 3.403145 3.906907 12 N 7.881799 6.545667 5.503476 4.199004 3.702616 13 O 8.370729 6.960014 6.112758 4.830849 4.629592 14 O 8.453329 7.223103 6.041909 4.791917 3.969570 15 H 7.201081 5.869836 4.814790 3.522917 3.098952 16 H 6.904107 5.885535 4.486604 3.417385 2.116896 17 H 4.744195 4.048137 2.588122 2.182157 1.083950 18 H 2.512176 2.103649 1.014466 2.001241 2.474508 19 O 2.413735 1.192449 2.308286 2.902356 4.324975 20 H 1.086551 2.114758 3.390679 4.606664 5.758208 21 H 1.093862 2.143720 2.736626 4.026656 4.886679 22 H 1.093736 2.144592 2.735930 4.012414 4.859065 6 7 8 9 10 6 C 0.000000 7 C 1.476714 0.000000 8 C 2.504177 1.477604 0.000000 9 C 2.852546 2.474940 1.351189 0.000000 10 H 3.930346 3.462294 2.122192 1.078925 0.000000 11 H 3.478411 2.194398 1.083116 2.117020 2.461226 12 N 2.543404 1.589430 2.542199 3.720193 4.588556 13 O 3.601904 2.375823 2.746415 4.021686 4.679041 14 O 2.723364 2.377750 3.584122 4.616535 5.563753 15 H 2.096919 1.103718 2.097847 3.114163 4.021529 16 H 1.082341 2.201500 3.480285 3.933655 5.011417 17 H 2.108075 3.444101 3.907654 3.465989 4.346739 18 H 3.814231 4.686849 4.411566 3.323237 3.691781 19 O 5.270881 5.254216 4.108488 2.806264 2.097050 20 H 6.984771 7.372228 6.457540 5.107668 4.614617 21 H 6.189906 6.833848 6.211794 4.912125 4.750718 22 H 6.149275 6.815833 6.172937 4.889991 4.729484 11 12 13 14 15 11 H 0.000000 12 N 2.786670 0.000000 13 O 2.516249 1.205750 0.000000 14 O 3.969492 1.207013 2.172233 0.000000 15 H 2.528223 2.084719 2.733394 2.785913 0.000000 16 H 4.367034 2.767652 3.955673 2.473450 2.569356 17 H 4.990085 4.570500 5.579323 4.619091 4.010523 18 H 5.386038 5.983365 6.728051 6.348943 5.303393 19 O 4.558251 6.473232 6.686280 7.308310 5.830822 20 H 7.052777 8.637678 9.016688 9.290346 7.966923 21 H 6.986870 8.224595 8.807290 8.744186 7.321829 22 H 6.956164 7.986074 8.529862 8.442436 7.532603 16 17 18 19 20 16 H 0.000000 17 H 2.448951 0.000000 18 H 4.515130 2.239369 0.000000 19 O 6.302785 4.820516 3.164193 0.000000 20 H 7.872734 5.790413 3.574345 2.568990 0.000000 21 H 6.956404 4.697619 2.530140 3.114575 1.779373 22 H 6.900495 4.663800 2.533030 3.118008 1.779725 21 22 21 H 0.000000 22 H 1.769755 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 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 -4.604751 0.376897 -0.370727 2 6 0 -3.287733 -0.297688 -0.134122 3 7 0 -2.178026 0.653438 -0.016039 4 6 0 -0.880298 0.407486 0.162756 5 6 0 0.011514 1.541016 0.196160 6 6 0 1.336565 1.374552 0.340247 7 6 0 1.912343 0.034271 0.570050 8 6 0 0.981129 -1.103012 0.419247 9 6 0 -0.351210 -0.924384 0.282584 10 1 0 -1.026280 -1.764211 0.227353 11 1 0 1.391132 -2.097216 0.548070 12 7 0 3.255964 -0.186400 -0.249872 13 8 0 3.589155 -1.334087 -0.409968 14 8 0 3.834259 0.816677 -0.590886 15 1 0 2.312107 0.009969 1.598540 16 1 0 2.012837 2.219403 0.321657 17 1 0 -0.402501 2.534599 0.068362 18 1 0 -2.443469 1.628834 -0.101390 19 8 0 -3.085408 -1.468909 -0.037993 20 1 0 -5.377175 -0.383259 -0.448941 21 1 0 -4.843988 1.054107 0.454310 22 1 0 -4.577638 0.964244 -1.292978 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4082671 0.3617132 0.3246644 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 758.7955617900 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 405 RedAO= T EigKep= 1.10D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384840/Gau-11895.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000704 0.000791 -0.000765 Ang= 0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.272744665 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000470769 -0.000108863 0.000282156 2 6 0.002278715 0.001527729 0.000380287 3 7 -0.000770617 -0.000381103 -0.002604048 4 6 0.000311260 -0.001222249 0.001755921 5 6 0.000693906 -0.000154052 0.000009036 6 6 -0.000165255 0.000083020 -0.000603623 7 6 0.001848525 -0.002647514 0.002711527 8 6 -0.003970176 0.007785707 -0.002294090 9 6 0.001306803 -0.002879835 0.004617011 10 1 0.000846636 0.000995538 0.001319489 11 1 0.001519327 -0.003638328 -0.000469541 12 7 -0.001495494 0.003125601 -0.004178341 13 8 -0.002200476 -0.001510088 0.001075708 14 8 0.002689568 0.000138251 0.000148576 15 1 -0.000478315 -0.000236898 -0.000120898 16 1 0.000007431 -0.000032920 0.000138225 17 1 0.000067888 0.000010246 -0.000097770 18 1 0.000185460 0.000179709 0.000072343 19 8 -0.002203733 -0.000971537 -0.002286755 20 1 -0.000076765 -0.000041247 -0.000057498 21 1 0.000030823 0.000019354 0.000086087 22 1 0.000045256 -0.000040521 0.000116199 ------------------------------------------------------------------- Cartesian Forces: Max 0.007785707 RMS 0.001856716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006468657 RMS 0.001449723 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 2.63D-04 DEPred=-5.07D-04 R=-5.20D-01 Trust test=-5.20D-01 RLast= 3.66D-01 DXMaxT set to 6.00D-01 ITU= -1 0 1 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00449 0.00550 0.00929 0.01061 Eigenvalues --- 0.01450 0.01498 0.01562 0.01673 0.01892 Eigenvalues --- 0.01993 0.02575 0.02613 0.02843 0.03345 Eigenvalues --- 0.05790 0.06868 0.07230 0.07387 0.07540 Eigenvalues --- 0.14733 0.15843 0.15957 0.15980 0.15994 Eigenvalues --- 0.16000 0.16005 0.16155 0.18019 0.20177 Eigenvalues --- 0.21558 0.22319 0.23096 0.23195 0.24606 Eigenvalues --- 0.24951 0.25010 0.25427 0.26982 0.30222 Eigenvalues --- 0.30657 0.31754 0.32145 0.32193 0.32201 Eigenvalues --- 0.32798 0.33120 0.33236 0.34446 0.34667 Eigenvalues --- 0.39701 0.43273 0.44586 0.50283 0.53038 Eigenvalues --- 0.53913 0.59325 0.94062 0.95411 1.00668 RFO step: Lambda=-3.35144406D-04 EMin= 2.29063472D-03 Quartic linear search produced a step of -0.61229. Iteration 1 RMS(Cart)= 0.03040252 RMS(Int)= 0.00058176 Iteration 2 RMS(Cart)= 0.00078787 RMS(Int)= 0.00027547 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00027547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83181 -0.00049 -0.00007 -0.00055 -0.00062 2.83118 R2 2.05328 0.00010 -0.00001 0.00069 0.00069 2.05397 R3 2.06710 0.00000 0.00023 0.00004 0.00027 2.06737 R4 2.06686 0.00002 0.00019 0.00008 0.00027 2.06713 R5 2.77090 0.00094 -0.00065 -0.00115 -0.00180 2.76911 R6 2.25340 0.00096 0.00035 0.00085 0.00121 2.25461 R7 2.51877 0.00412 0.00187 0.00520 0.00707 2.52584 R8 1.91706 0.00016 0.00023 0.00010 0.00033 1.91740 R9 2.72628 0.00054 0.00015 0.00049 0.00085 2.72712 R10 2.71764 0.00179 -0.00037 0.00079 0.00044 2.71808 R11 2.53831 -0.00064 -0.00113 -0.00054 -0.00149 2.53683 R12 2.04837 0.00011 0.00021 0.00026 0.00047 2.04884 R13 2.79058 -0.00032 0.00139 0.00029 0.00167 2.79225 R14 2.04533 0.00004 0.00012 0.00009 0.00021 2.04554 R15 2.79227 -0.00052 -0.00053 0.00365 0.00292 2.79519 R16 3.00359 -0.00352 0.00467 -0.01284 -0.00816 2.99542 R17 2.08573 -0.00014 -0.00280 0.00170 -0.00110 2.08462 R18 2.55338 -0.00339 0.00156 -0.01497 -0.01360 2.53978 R19 2.04679 -0.00020 -0.00004 -0.00058 -0.00062 2.04617 R20 2.03887 -0.00154 -0.00062 -0.00212 -0.00274 2.03614 R21 2.27854 0.00281 0.00024 0.00311 0.00335 2.28189 R22 2.28092 0.00269 0.00034 0.00220 0.00254 2.28346 A1 1.89781 0.00009 0.00032 0.00042 0.00074 1.89855 A2 1.93032 -0.00010 0.00039 -0.00039 0.00000 1.93032 A3 1.93167 -0.00019 -0.00051 -0.00102 -0.00153 1.93014 A4 1.90915 0.00006 -0.00054 0.00069 0.00014 1.90930 A5 1.90988 0.00006 0.00021 0.00031 0.00052 1.91039 A6 1.88488 0.00009 0.00012 0.00001 0.00013 1.88501 A7 1.96693 -0.00174 -0.00096 -0.00179 -0.00276 1.96417 A8 2.21931 -0.00271 -0.00227 -0.00568 -0.00796 2.21135 A9 2.09695 0.00445 0.00323 0.00745 0.01068 2.10763 A10 2.24972 0.00647 0.00288 0.01369 0.01655 2.26627 A11 2.00300 -0.00305 -0.00008 -0.00633 -0.00644 1.99657 A12 2.03026 -0.00342 -0.00268 -0.00721 -0.00992 2.02034 A13 2.04877 -0.00410 -0.00305 -0.00663 -0.00967 2.03910 A14 2.14156 0.00524 0.00377 0.00730 0.01108 2.15264 A15 2.09244 -0.00113 -0.00092 -0.00032 -0.00125 2.09119 A16 2.11170 0.00022 0.00021 0.00018 0.00053 2.11223 A17 2.07301 -0.00014 -0.00055 0.00044 -0.00021 2.07281 A18 2.09790 -0.00008 0.00047 -0.00039 -0.00002 2.09788 A19 2.11041 -0.00015 0.00336 -0.00261 0.00070 2.11110 A20 2.11507 0.00022 -0.00237 0.00266 0.00032 2.11539 A21 2.05727 -0.00007 -0.00084 -0.00006 -0.00086 2.05641 A22 2.02302 0.00010 -0.00191 0.00045 -0.00172 2.02129 A23 1.95556 -0.00049 -0.00757 0.00134 -0.00600 1.94956 A24 1.88201 0.00045 0.00948 -0.00263 0.00692 1.88893 A25 1.95330 0.00007 -0.00750 0.00130 -0.00600 1.94730 A26 1.88223 -0.00040 0.00667 -0.00167 0.00510 1.88732 A27 1.74311 0.00033 0.00303 0.00086 0.00378 1.74688 A28 2.12939 0.00053 0.00303 0.00141 0.00529 2.13469 A29 2.04406 0.00010 0.00175 -0.00092 0.00263 2.04670 A30 2.10208 -0.00038 -0.00079 -0.00171 -0.00069 2.10139 A31 2.08706 0.00051 0.00046 0.00143 0.00145 2.08850 A32 2.07879 0.00054 0.00192 0.00135 0.00346 2.08225 A33 2.11675 -0.00105 -0.00219 -0.00252 -0.00453 2.11222 A34 2.02000 -0.00081 -0.00166 0.00100 -0.00064 2.01936 A35 2.02126 0.00035 -0.00035 0.00149 0.00116 2.02242 A36 2.24096 0.00046 0.00234 -0.00292 -0.00056 2.24040 D1 3.14038 -0.00003 -0.00382 0.00751 0.00366 -3.13915 D2 -0.00400 0.00001 0.00020 -0.00371 -0.00350 -0.00750 D3 -1.04617 0.00003 -0.00405 0.00838 0.00431 -1.04186 D4 2.09264 0.00007 -0.00003 -0.00284 -0.00285 2.08979 D5 1.04202 -0.00004 -0.00397 0.00748 0.00349 1.04551 D6 -2.10235 -0.00000 0.00005 -0.00374 -0.00367 -2.10602 D7 -3.11118 -0.00018 -0.00185 -0.01297 -0.01486 -3.12604 D8 0.00776 0.00008 0.01606 -0.00442 0.01161 0.01936 D9 0.03297 -0.00020 -0.00556 -0.00261 -0.00814 0.02483 D10 -3.13127 0.00005 0.01234 0.00594 0.01832 -3.11295 D11 3.10257 0.00034 0.02372 0.01580 0.03952 -3.14109 D12 -0.00821 0.00009 0.03034 0.00280 0.03313 0.02493 D13 -0.01607 0.00007 0.00559 0.00712 0.01272 -0.00336 D14 -3.12685 -0.00017 0.01220 -0.00588 0.00633 -3.12052 D15 -3.11351 -0.00027 0.00396 -0.01604 -0.01201 -3.12552 D16 -0.00823 -0.00030 0.00814 -0.00879 -0.00059 -0.00882 D17 -0.00183 0.00009 -0.00233 -0.00328 -0.00562 -0.00745 D18 3.10345 0.00006 0.00185 0.00397 0.00580 3.10925 D19 3.10441 0.00042 0.00315 0.01625 0.01947 3.12388 D20 -0.00095 0.00026 -0.00347 0.00840 0.00497 0.00403 D21 -0.00562 0.00022 0.00997 0.00304 0.01303 0.00741 D22 -3.11098 0.00005 0.00334 -0.00481 -0.00146 -3.11244 D23 -0.08045 -0.00001 0.01333 0.00369 0.01704 -0.06341 D24 3.09364 -0.00025 0.00681 0.00407 0.01089 3.10453 D25 3.09797 0.00002 0.00911 -0.00368 0.00546 3.10343 D26 -0.01112 -0.00022 0.00259 -0.00330 -0.00069 -0.01182 D27 0.16035 -0.00033 -0.03004 -0.00381 -0.03388 0.12647 D28 2.43139 -0.00061 -0.04972 -0.00019 -0.04991 2.38148 D29 -1.95043 -0.00021 -0.04475 0.00005 -0.04463 -1.99506 D30 -3.01270 -0.00009 -0.02374 -0.00414 -0.02791 -3.04061 D31 -0.74165 -0.00038 -0.04342 -0.00051 -0.04394 -0.78559 D32 1.15971 0.00002 -0.03845 -0.00028 -0.03866 1.12105 D33 -0.16986 0.00057 0.03827 0.00326 0.04159 -0.12827 D34 3.10389 -0.00152 -0.07382 0.01382 -0.05990 3.04399 D35 -2.44199 0.00113 0.05797 -0.00037 0.05761 -2.38438 D36 0.83177 -0.00096 -0.05412 0.01019 -0.04388 0.78788 D37 1.94080 0.00092 0.05448 -0.00112 0.05331 1.99412 D38 -1.06863 -0.00117 -0.05761 0.00944 -0.04817 -1.11680 D39 -2.80469 0.00039 0.02110 -0.01330 0.00794 -2.79675 D40 0.38022 0.00013 0.01230 -0.00361 0.00884 0.38905 D41 -0.49824 0.00015 0.00521 -0.01026 -0.00520 -0.50344 D42 2.68667 -0.00011 -0.00359 -0.00057 -0.00430 2.68236 D43 1.48983 -0.00011 0.01156 -0.01124 0.00033 1.49016 D44 -1.60845 -0.00037 0.00276 -0.00154 0.00122 -1.60722 D45 0.09607 -0.00056 -0.02863 -0.00324 -0.03184 0.06423 D46 -3.08257 -0.00035 -0.02180 0.00487 -0.01691 -3.09948 D47 3.10120 0.00164 0.08703 -0.01408 0.07302 -3.10897 D48 -0.07744 0.00184 0.09387 -0.00596 0.08794 0.01050 Item Value Threshold Converged? Maximum Force 0.006469 0.000450 NO RMS Force 0.001450 0.000300 NO Maximum Displacement 0.104434 0.001800 NO RMS Displacement 0.030522 0.001200 NO Predicted change in Energy=-3.437745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055972 -0.025752 -0.061322 2 6 0 -0.124885 -0.167322 1.419167 3 7 0 1.051528 0.273570 2.173430 4 6 0 1.269112 0.283383 3.492182 5 6 0 2.546536 0.785537 3.937892 6 6 0 2.860820 0.816220 5.242654 7 6 0 1.879592 0.411352 6.270546 8 6 0 0.620366 -0.175743 5.763051 9 6 0 0.316259 -0.201869 4.454178 10 1 0 -0.624100 -0.600011 4.110427 11 1 0 -0.075570 -0.565738 6.495173 12 7 0 2.540903 -0.501818 7.384710 13 8 0 1.775059 -1.170387 8.036334 14 8 0 3.739322 -0.403606 7.504149 15 1 0 1.625768 1.299238 6.873985 16 1 0 3.830780 1.160448 5.577893 17 1 0 3.263695 1.118798 3.196201 18 1 0 1.809827 0.626110 1.598801 19 8 0 -1.093868 -0.574998 1.983376 20 1 0 -0.848749 -0.365935 -0.558454 21 1 0 0.246331 1.018097 -0.327760 22 1 0 0.906322 -0.622570 -0.403791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498198 0.000000 3 N 2.464719 1.465348 0.000000 4 C 3.767580 2.538455 1.336617 0.000000 5 C 4.780671 3.793205 2.368646 1.443132 0.000000 6 C 6.058733 4.949832 3.603907 2.425202 1.342431 7 C 6.603726 5.280973 4.182229 2.847520 2.454813 8 C 5.853577 4.407358 3.643236 2.405934 2.822304 9 C 4.526423 3.067099 2.443047 1.438345 2.493123 10 H 4.265649 2.771158 2.706074 2.178730 3.464455 11 H 6.580008 5.091857 4.544475 3.398107 3.903982 12 N 7.864153 6.542631 5.475117 4.169624 3.679384 13 O 8.356882 6.957214 6.081295 4.797786 4.606305 14 O 8.422956 7.212138 6.008275 4.761279 3.943982 15 H 7.233142 5.913597 4.845304 3.549051 3.119671 16 H 6.888903 5.891117 4.483432 3.417832 2.116470 17 H 4.712849 4.036636 2.579565 2.182633 1.084198 18 H 2.501387 2.098788 1.014643 1.998681 2.457540 19 O 2.409273 1.193089 2.314933 2.932062 4.350142 20 H 1.086915 2.115280 3.388688 4.616773 5.750737 21 H 1.094006 2.143543 2.731047 4.022169 4.851888 22 H 1.093879 2.143318 2.732438 4.016338 4.850080 6 7 8 9 10 6 C 0.000000 7 C 1.477596 0.000000 8 C 2.504882 1.479148 0.000000 9 C 2.851840 2.473710 1.343991 0.000000 10 H 3.928399 3.457953 2.111840 1.077477 0.000000 11 H 3.478649 2.197230 1.082786 2.109879 2.447258 12 N 2.535345 1.585109 2.534672 3.691480 4.554977 13 O 3.595849 2.372937 2.736868 3.987225 4.636166 14 O 2.715530 2.375822 3.579278 4.589159 5.531309 15 H 2.102356 1.103135 2.102517 3.134263 4.038107 16 H 1.082451 2.201828 3.482304 3.933256 5.009853 17 H 2.107565 3.444970 3.905348 3.466129 4.347996 18 H 3.797156 4.677199 4.404403 3.327082 3.706163 19 O 5.310173 5.309819 4.169406 2.869241 2.178452 20 H 6.986504 7.394813 6.492757 5.148849 4.680140 21 H 6.156770 6.824466 6.217969 4.935600 4.803482 22 H 6.145935 6.823710 6.189618 4.911724 4.766641 11 12 13 14 15 11 H 0.000000 12 N 2.764289 0.000000 13 O 2.483064 1.207525 0.000000 14 O 3.949396 1.208354 2.174742 0.000000 15 H 2.552682 2.083774 2.733567 2.786377 0.000000 16 H 4.368145 2.773355 3.962665 2.482960 2.561483 17 H 4.987140 4.548893 5.557273 4.593729 4.030069 18 H 5.380491 5.939986 6.683595 6.297333 5.321142 19 O 4.625292 6.510862 6.724844 7.339485 5.901461 20 H 7.098688 8.637248 9.022299 9.276712 8.008570 21 H 7.011745 8.188858 8.779780 8.692585 7.338053 22 H 6.968719 7.959094 8.502383 8.402937 7.561546 16 17 18 19 20 16 H 0.000000 17 H 2.448627 0.000000 18 H 4.494768 2.215437 0.000000 19 O 6.339123 4.829933 3.165755 0.000000 20 H 7.866548 5.763164 3.564537 2.562165 0.000000 21 H 6.909796 4.640359 2.511934 3.110537 1.779878 22 H 6.892906 4.642145 2.527033 3.114738 1.780465 21 22 21 H 0.000000 22 H 1.770073 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 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 -4.596064 0.412079 -0.375651 2 6 0 -3.295351 -0.291826 -0.136355 3 7 0 -2.164869 0.635261 -0.037535 4 6 0 -0.865885 0.384643 0.153191 5 6 0 0.016606 1.525254 0.206531 6 6 0 1.339118 1.369434 0.376242 7 6 0 1.924998 0.030474 0.593542 8 6 0 0.996130 -1.110923 0.444222 9 6 0 -0.326437 -0.943236 0.273899 10 1 0 -0.989302 -1.789953 0.205800 11 1 0 1.418811 -2.105872 0.506235 12 7 0 3.245124 -0.177053 -0.258969 13 8 0 3.578291 -1.323884 -0.437559 14 8 0 3.813306 0.831613 -0.605209 15 1 0 2.346180 -0.000626 1.612632 16 1 0 2.007807 2.220618 0.382684 17 1 0 -0.404338 2.516772 0.083315 18 1 0 -2.416773 1.614190 -0.125525 19 8 0 -3.132001 -1.467890 -0.019514 20 1 0 -5.388975 -0.328890 -0.435976 21 1 0 -4.811844 1.109560 0.439093 22 1 0 -4.558812 0.982641 -1.308197 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3938842 0.3615674 0.3249811 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 758.5435787844 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 405 RedAO= T EigKep= 1.11D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/384840/Gau-11895.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.002531 0.000301 -0.000208 Ang= -0.29 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.003088 -0.000493 0.000549 Ang= -0.36 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) = -645.273275509 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173766 -0.000176631 -0.000203228 2 6 -0.000571164 0.000826707 0.000075405 3 7 0.000043626 -0.000428893 0.001461312 4 6 -0.000143499 0.000644585 -0.002012961 5 6 0.000560849 -0.000000116 0.000011615 6 6 -0.000004076 -0.000073201 -0.000189852 7 6 0.000439200 -0.001341747 0.001784474 8 6 0.001038933 0.000555466 0.003337535 9 6 -0.001083550 -0.000260652 -0.003251568 10 1 -0.000300491 -0.000196069 -0.000514602 11 1 0.000330489 -0.000172876 0.000186314 12 7 -0.001301897 0.001852008 -0.001535052 13 8 -0.000346463 -0.000560475 0.000220806 14 8 0.000723622 -0.000186067 -0.000038535 15 1 -0.000207473 0.000010172 -0.000208765 16 1 -0.000116706 -0.000056751 -0.000008433 17 1 -0.000034382 -0.000087251 0.000022697 18 1 -0.000006806 -0.000073854 -0.000079547 19 8 0.000656409 -0.000287484 0.000889273 20 1 0.000162482 0.000038531 0.000165115 21 1 0.000012714 -0.000066086 -0.000005581 22 1 -0.000025583 0.000040683 -0.000106422 ------------------------------------------------------------------- Cartesian Forces: Max 0.003337535 RMS 0.000856319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003280552 RMS 0.000618291 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 Update second derivatives using D2CorX and points 7 9 8 10 DE= -2.67D-04 DEPred=-3.44D-04 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.0091D+00 5.0805D-01 Trust test= 7.78D-01 RLast= 1.69D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 0 1 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00418 0.00550 0.00939 0.01123 Eigenvalues --- 0.01464 0.01502 0.01549 0.01682 0.01901 Eigenvalues --- 0.01986 0.02465 0.02668 0.02842 0.03467 Eigenvalues --- 0.05789 0.06903 0.07240 0.07384 0.07430 Eigenvalues --- 0.14735 0.15879 0.15973 0.15997 0.16004 Eigenvalues --- 0.16010 0.16040 0.16156 0.17825 0.19335 Eigenvalues --- 0.21070 0.22022 0.22739 0.23496 0.24413 Eigenvalues --- 0.24955 0.24995 0.25355 0.25964 0.30282 Eigenvalues --- 0.30666 0.31908 0.32166 0.32201 0.32238 Eigenvalues --- 0.33121 0.33234 0.33416 0.34637 0.36620 Eigenvalues --- 0.43062 0.44583 0.47477 0.52336 0.53878 Eigenvalues --- 0.58787 0.61077 0.93257 0.94829 1.00704 RFO step: Lambda=-7.37979544D-05 EMin= 2.27699650D-03 Quartic linear search produced a step of -0.18092. Iteration 1 RMS(Cart)= 0.01006194 RMS(Int)= 0.00005145 Iteration 2 RMS(Cart)= 0.00006327 RMS(Int)= 0.00003405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83118 0.00017 0.00009 0.00019 0.00028 2.83147 R2 2.05397 -0.00022 -0.00013 -0.00047 -0.00059 2.05338 R3 2.06737 -0.00006 0.00002 -0.00031 -0.00029 2.06708 R4 2.06713 -0.00001 0.00001 -0.00016 -0.00015 2.06698 R5 2.76911 -0.00086 0.00013 -0.00249 -0.00236 2.76675 R6 2.25461 -0.00001 -0.00011 0.00053 0.00041 2.25502 R7 2.52584 -0.00224 -0.00073 -0.00104 -0.00177 2.52407 R8 1.91740 0.00001 0.00001 -0.00009 -0.00008 1.91731 R9 2.72712 0.00028 -0.00011 -0.00037 -0.00045 2.72667 R10 2.71808 0.00008 -0.00019 -0.00041 -0.00059 2.71749 R11 2.53683 0.00030 -0.00007 0.00062 0.00057 2.53740 R12 2.04884 -0.00006 -0.00002 -0.00023 -0.00025 2.04859 R13 2.79225 0.00050 0.00011 0.00072 0.00082 2.79307 R14 2.04554 -0.00013 -0.00000 -0.00037 -0.00037 2.04517 R15 2.79519 -0.00067 -0.00068 -0.00152 -0.00223 2.79295 R16 2.99542 -0.00197 0.00286 -0.01306 -0.01020 2.98522 R17 2.08462 -0.00006 -0.00063 0.00143 0.00080 2.08542 R18 2.53978 0.00328 0.00292 0.00220 0.00510 2.54488 R19 2.04617 -0.00002 0.00010 -0.00028 -0.00018 2.04599 R20 2.03614 0.00050 0.00031 0.00010 0.00041 2.03655 R21 2.28189 0.00065 -0.00053 0.00152 0.00099 2.28288 R22 2.28346 0.00070 -0.00036 0.00103 0.00067 2.28413 A1 1.89855 -0.00014 -0.00004 -0.00071 -0.00075 1.89780 A2 1.93032 0.00003 0.00011 -0.00013 -0.00002 1.93031 A3 1.93014 0.00019 0.00013 0.00073 0.00085 1.93099 A4 1.90930 0.00004 -0.00019 0.00048 0.00029 1.90959 A5 1.91039 -0.00003 -0.00003 -0.00020 -0.00023 1.91016 A6 1.88501 -0.00008 0.00001 -0.00015 -0.00014 1.88487 A7 1.96417 0.00056 0.00021 0.00099 0.00117 1.96534 A8 2.21135 0.00089 0.00077 0.00016 0.00090 2.21224 A9 2.10763 -0.00145 -0.00098 -0.00103 -0.00205 2.10558 A10 2.26627 -0.00218 -0.00214 -0.00175 -0.00389 2.26238 A11 1.99657 0.00101 0.00114 0.00101 0.00215 1.99872 A12 2.02034 0.00117 0.00100 0.00075 0.00175 2.02209 A13 2.03910 0.00151 0.00085 0.00134 0.00220 2.04130 A14 2.15264 -0.00180 -0.00089 -0.00234 -0.00322 2.14942 A15 2.09119 0.00029 -0.00005 0.00104 0.00100 2.09219 A16 2.11223 -0.00017 -0.00004 -0.00074 -0.00077 2.11147 A17 2.07281 0.00006 -0.00013 0.00088 0.00075 2.07355 A18 2.09788 0.00011 0.00014 -0.00013 0.00001 2.09788 A19 2.11110 0.00046 0.00087 -0.00071 0.00013 2.11124 A20 2.11539 -0.00020 -0.00076 0.00120 0.00046 2.11584 A21 2.05641 -0.00026 -0.00009 -0.00055 -0.00063 2.05577 A22 2.02129 0.00008 -0.00025 0.00046 0.00017 2.02146 A23 1.94956 0.00005 -0.00115 0.00291 0.00180 1.95135 A24 1.88893 0.00002 0.00155 -0.00336 -0.00180 1.88713 A25 1.94730 -0.00022 -0.00113 0.00088 -0.00023 1.94708 A26 1.88732 -0.00008 0.00105 -0.00464 -0.00358 1.88374 A27 1.74688 0.00016 0.00021 0.00361 0.00381 1.75069 A28 2.13469 -0.00026 -0.00006 -0.00108 -0.00105 2.13363 A29 2.04670 -0.00018 0.00004 -0.00111 -0.00086 2.04584 A30 2.10139 0.00044 -0.00011 0.00185 0.00196 2.10335 A31 2.08850 -0.00041 -0.00013 -0.00061 -0.00079 2.08771 A32 2.08225 -0.00017 -0.00006 -0.00022 -0.00025 2.08200 A33 2.11222 0.00058 0.00017 0.00081 0.00101 2.11323 A34 2.01936 0.00003 -0.00038 0.00056 0.00019 2.01955 A35 2.02242 0.00009 -0.00031 0.00103 0.00073 2.02314 A36 2.24040 -0.00010 0.00079 -0.00167 -0.00087 2.23953 D1 -3.13915 -0.00014 -0.00179 -0.00567 -0.00746 3.13658 D2 -0.00750 0.00015 0.00069 0.00894 0.00963 0.00214 D3 -1.04186 -0.00017 -0.00198 -0.00560 -0.00758 -1.04944 D4 2.08979 0.00012 0.00051 0.00900 0.00951 2.09930 D5 1.04551 -0.00013 -0.00180 -0.00541 -0.00722 1.03829 D6 -2.10602 0.00017 0.00068 0.00919 0.00987 -2.09615 D7 -3.12604 0.00007 0.00214 0.00261 0.00475 -3.12130 D8 0.01936 0.00005 0.00265 -0.00169 0.00095 0.02031 D9 0.02483 -0.00021 -0.00017 -0.01102 -0.01119 0.01364 D10 -3.11295 -0.00023 0.00033 -0.01532 -0.01498 -3.12794 D11 -3.14109 -0.00011 -0.00014 -0.00330 -0.00344 3.13865 D12 0.02493 0.00001 0.00297 -0.00553 -0.00256 0.02237 D13 -0.00336 -0.00009 -0.00065 0.00104 0.00039 -0.00296 D14 -3.12052 0.00003 0.00246 -0.00118 0.00128 -3.11924 D15 -3.12552 0.00005 0.00334 -0.00562 -0.00228 -3.12780 D16 -0.00882 0.00005 0.00251 -0.00533 -0.00282 -0.01164 D17 -0.00745 -0.00010 0.00033 -0.00353 -0.00320 -0.01064 D18 3.10925 -0.00010 -0.00050 -0.00324 -0.00374 3.10552 D19 3.12388 -0.00003 -0.00259 0.00467 0.00207 3.12595 D20 0.00403 0.00002 -0.00193 0.00546 0.00353 0.00756 D21 0.00741 0.00009 0.00059 0.00238 0.00297 0.01038 D22 -3.11244 0.00013 0.00125 0.00317 0.00443 -3.10801 D23 -0.06341 0.00004 0.00086 -0.00477 -0.00391 -0.06732 D24 3.10453 0.00003 0.00004 -0.00192 -0.00187 3.10265 D25 3.10343 0.00004 0.00171 -0.00508 -0.00337 3.10006 D26 -0.01182 0.00003 0.00089 -0.00223 -0.00134 -0.01315 D27 0.12647 0.00007 -0.00275 0.01343 0.01068 0.13715 D28 2.38148 -0.00012 -0.00566 0.01787 0.01222 2.39370 D29 -1.99506 0.00011 -0.00515 0.02175 0.01662 -1.97844 D30 -3.04061 0.00008 -0.00197 0.01070 0.00873 -3.03188 D31 -0.78559 -0.00011 -0.00488 0.01514 0.01026 -0.77533 D32 1.12105 0.00012 -0.00437 0.01903 0.01467 1.13571 D33 -0.12827 -0.00003 0.00379 -0.01473 -0.01093 -0.13920 D34 3.04399 -0.00015 -0.01098 -0.00212 -0.01308 3.03091 D35 -2.38438 0.00003 0.00671 -0.02015 -0.01344 -2.39782 D36 0.78788 -0.00008 -0.00805 -0.00754 -0.01559 0.77229 D37 1.99412 -0.00001 0.00645 -0.02236 -0.01591 1.97821 D38 -1.11680 -0.00013 -0.00831 -0.00975 -0.01806 -1.13486 D39 -2.79675 0.00022 0.00480 -0.00916 -0.00434 -2.80109 D40 0.38905 -0.00012 0.00204 -0.00732 -0.00527 0.38379 D41 -0.50344 0.00018 0.00248 -0.00519 -0.00273 -0.50617 D42 2.68236 -0.00016 -0.00028 -0.00335 -0.00366 2.67871 D43 1.49016 0.00009 0.00336 -0.00830 -0.00494 1.48522 D44 -1.60722 -0.00025 0.00059 -0.00646 -0.00586 -1.61309 D45 0.06423 -0.00001 -0.00270 0.00710 0.00440 0.06863 D46 -3.09948 -0.00006 -0.00338 0.00628 0.00289 -3.09659 D47 -3.10897 0.00010 0.01251 -0.00595 0.00657 -3.10241 D48 0.01050 0.00005 0.01183 -0.00677 0.00506 0.01556 Item Value Threshold Converged? Maximum Force 0.003281 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.029402 0.001800 NO RMS Displacement 0.010057 0.001200 NO Predicted change in Energy=-5.079519D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049355 -0.022391 -0.058427 2 6 0 -0.123887 -0.161272 1.423379 3 7 0 1.054882 0.279537 2.171567 4 6 0 1.274882 0.284446 3.488995 5 6 0 2.553010 0.782170 3.936879 6 6 0 2.865369 0.808713 5.242506 7 6 0 1.879660 0.408467 6.268545 8 6 0 0.624186 -0.182198 5.759342 9 6 0 0.320742 -0.204308 4.447469 10 1 0 -0.618481 -0.602784 4.100334 11 1 0 -0.068304 -0.579739 6.490534 12 7 0 2.532609 -0.493142 7.389367 13 8 0 1.762760 -1.154828 8.044257 14 8 0 3.731215 -0.397569 7.512581 15 1 0 1.618823 1.302157 6.861103 16 1 0 3.836010 1.147728 5.580448 17 1 0 3.272327 1.114877 3.197224 18 1 0 1.811835 0.632037 1.595219 19 8 0 -1.083736 -0.582499 1.993674 20 1 0 -0.855312 -0.370127 -0.549709 21 1 0 0.231223 1.021896 -0.328418 22 1 0 0.901848 -0.614166 -0.404047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498348 0.000000 3 N 2.464775 1.464102 0.000000 4 C 3.765670 2.534165 1.335680 0.000000 5 C 4.783103 3.791245 2.369252 1.442893 0.000000 6 C 6.059749 4.945933 3.603964 2.424728 1.342734 7 C 6.600472 5.273940 4.181161 2.847285 2.455549 8 C 5.848282 4.400071 3.642915 2.407413 2.823427 9 C 4.517725 3.056905 2.439836 1.438032 2.493364 10 H 4.251841 2.757833 2.701625 2.178472 3.464560 11 H 6.573688 5.084709 4.544599 3.400029 3.904771 12 N 7.864972 6.539122 5.477786 4.171261 3.680558 13 O 8.358927 6.955762 6.086624 4.802077 4.609448 14 O 8.427159 7.210827 6.012293 4.763188 3.945326 15 H 7.217863 5.894702 4.832756 3.539088 3.113548 16 H 6.892375 5.888589 4.484294 3.417426 2.116846 17 H 4.720190 4.038484 2.582020 2.182781 1.084066 18 H 2.503828 2.099020 1.014599 1.998882 2.460742 19 O 2.410132 1.193307 2.312670 2.924151 4.343304 20 H 1.086601 2.114635 3.387662 4.612736 5.750993 21 H 1.093850 2.143544 2.734856 4.025631 4.862193 22 H 1.093798 2.143998 2.730552 4.012784 4.849714 6 7 8 9 10 6 C 0.000000 7 C 1.478031 0.000000 8 C 2.504382 1.477968 0.000000 9 C 2.851916 2.474275 1.346691 0.000000 10 H 3.928626 3.458971 2.115047 1.077695 0.000000 11 H 3.477328 2.195539 1.082692 2.113390 2.452812 12 N 2.532700 1.579710 2.528981 3.691956 4.556219 13 O 3.594587 2.368694 2.731886 3.989961 4.640000 14 O 2.712572 2.371830 3.574054 4.589508 5.532215 15 H 2.101719 1.103559 2.099164 3.127312 4.031895 16 H 1.082256 2.201656 3.480879 3.933033 5.009743 17 H 2.107731 3.445512 3.906341 3.466297 4.347914 18 H 3.800507 4.679163 4.406065 3.325382 3.702273 19 O 5.299605 5.295116 4.154214 2.852490 2.157519 20 H 6.984475 7.387481 6.482928 5.136379 4.661879 21 H 6.165985 6.827413 6.218126 4.931601 4.793269 22 H 6.145207 6.820952 6.184744 4.903353 4.754048 11 12 13 14 15 11 H 0.000000 12 N 2.753206 0.000000 13 O 2.469328 1.208047 0.000000 14 O 3.938795 1.208707 2.175072 0.000000 15 H 2.554456 2.082586 2.730815 2.788493 0.000000 16 H 4.365325 2.768302 3.958597 2.476300 2.565121 17 H 4.987728 4.550491 5.560943 4.595691 4.024073 18 H 5.382140 5.946234 6.692189 6.305496 5.311860 19 O 4.610083 6.496110 6.711160 7.326411 5.877722 20 H 7.087196 8.632617 9.018111 9.275641 7.989870 21 H 7.010925 8.194872 8.785524 8.703223 7.327564 22 H 6.962588 7.963123 8.509250 8.409829 7.547765 16 17 18 19 20 16 H 0.000000 17 H 2.449198 0.000000 18 H 4.499474 2.220944 0.000000 19 O 6.329497 4.827516 3.165154 0.000000 20 H 7.867097 5.769069 3.566332 2.562436 0.000000 21 H 6.922790 4.656943 2.520060 3.113730 1.779679 22 H 6.894037 4.645203 2.525502 3.113296 1.779996 21 22 21 H 0.000000 22 H 1.769790 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 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 -4.598249 0.402707 -0.366693 2 6 0 -3.292635 -0.292807 -0.128620 3 7 0 -2.167588 0.639294 -0.033484 4 6 0 -0.868280 0.390283 0.150457 5 6 0 0.015688 1.529677 0.198637 6 6 0 1.338735 1.371438 0.364292 7 6 0 1.922417 0.031938 0.587077 8 6 0 0.994450 -1.108183 0.434135 9 6 0 -0.331111 -0.938482 0.267806 10 1 0 -0.995947 -1.783896 0.199289 11 1 0 1.418872 -2.102771 0.487827 12 7 0 3.244339 -0.178987 -0.251681 13 8 0 3.579557 -1.327068 -0.421736 14 8 0 3.814930 0.827822 -0.600585 15 1 0 2.331656 0.001846 1.611508 16 1 0 2.009629 2.220660 0.365311 17 1 0 -0.403544 2.521664 0.074511 18 1 0 -2.422566 1.617381 -0.121489 19 8 0 -3.118422 -1.468856 -0.025961 20 1 0 -5.384823 -0.344148 -0.431596 21 1 0 -4.820421 1.094560 0.450917 22 1 0 -4.564719 0.977935 -1.296415 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4025984 0.3620421 0.3251420 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 758.9422304893 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 405 RedAO= T EigKep= 1.11D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384840/Gau-11895.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000846 0.000075 -0.000206 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.273327892 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185338 0.000468173 0.000035642 2 6 0.000249698 -0.001200595 -0.000119603 3 7 0.000147887 0.000093696 0.000656540 4 6 -0.000466357 0.000637606 -0.001121914 5 6 0.000647129 -0.000066283 0.000505567 6 6 -0.000132878 0.000155808 -0.000501468 7 6 0.000590402 -0.000938200 0.001233889 8 6 -0.000039231 0.000227341 0.000294958 9 6 -0.000505613 -0.000250034 -0.000134061 10 1 0.000026796 -0.000167726 -0.000160925 11 1 0.000053250 0.000018602 0.000075075 12 7 -0.000944913 0.001352825 -0.000831812 13 8 -0.000094472 -0.000485749 0.000253287 14 8 0.000695812 -0.000268810 0.000093781 15 1 -0.000022320 -0.000028000 -0.000151806 16 1 -0.000041927 0.000089411 0.000002328 17 1 0.000017591 -0.000118631 -0.000056073 18 1 -0.000028568 0.000040737 -0.000112838 19 8 0.000000259 0.000422869 0.000082534 20 1 -0.000015018 0.000021970 0.000005365 21 1 0.000027005 0.000023261 -0.000128945 22 1 0.000020803 -0.000028270 0.000080478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001352825 RMS 0.000442935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000828181 RMS 0.000194876 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 7 9 8 10 11 DE= -5.24D-05 DEPred=-5.08D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.04D-02 DXNew= 1.0091D+00 1.8115D-01 Trust test= 1.03D+00 RLast= 6.04D-02 DXMaxT set to 6.00D-01 ITU= 1 1 -1 0 1 1 -1 0 1 1 0 Eigenvalues --- 0.00220 0.00384 0.00551 0.00927 0.01463 Eigenvalues --- 0.01487 0.01517 0.01630 0.01734 0.01902 Eigenvalues --- 0.01943 0.02460 0.02753 0.02858 0.03434 Eigenvalues --- 0.05619 0.06883 0.07236 0.07378 0.07587 Eigenvalues --- 0.14841 0.15467 0.15981 0.15997 0.16008 Eigenvalues --- 0.16018 0.16137 0.16166 0.17295 0.18145 Eigenvalues --- 0.20600 0.21860 0.22677 0.23478 0.24208 Eigenvalues --- 0.24946 0.25010 0.25264 0.26502 0.30324 Eigenvalues --- 0.30663 0.31907 0.32170 0.32203 0.32237 Eigenvalues --- 0.33118 0.33234 0.33423 0.34635 0.36963 Eigenvalues --- 0.42490 0.44587 0.44970 0.51101 0.53852 Eigenvalues --- 0.58056 0.59716 0.91854 0.94812 1.00698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-5.13325542D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40375 -0.40375 Iteration 1 RMS(Cart)= 0.01308390 RMS(Int)= 0.00007905 Iteration 2 RMS(Cart)= 0.00012940 RMS(Int)= 0.00001824 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83147 0.00003 0.00011 0.00012 0.00023 2.83170 R2 2.05338 0.00000 -0.00024 -0.00003 -0.00027 2.05311 R3 2.06708 0.00006 -0.00012 0.00009 -0.00002 2.06705 R4 2.06698 0.00001 -0.00006 -0.00002 -0.00008 2.06690 R5 2.76675 0.00003 -0.00095 -0.00083 -0.00178 2.76497 R6 2.25502 -0.00011 0.00017 0.00014 0.00030 2.25533 R7 2.52407 -0.00053 -0.00071 -0.00086 -0.00158 2.52249 R8 1.91731 0.00006 -0.00003 0.00009 0.00006 1.91737 R9 2.72667 0.00047 -0.00018 0.00053 0.00035 2.72702 R10 2.71749 0.00048 -0.00024 0.00067 0.00043 2.71791 R11 2.53740 -0.00018 0.00023 -0.00018 0.00005 2.53745 R12 2.04859 0.00001 -0.00010 0.00001 -0.00009 2.04849 R13 2.79307 0.00030 0.00033 0.00091 0.00125 2.79432 R14 2.04517 -0.00001 -0.00015 -0.00011 -0.00026 2.04491 R15 2.79295 0.00022 -0.00090 0.00075 -0.00015 2.79280 R16 2.98522 -0.00083 -0.00412 -0.00877 -0.01288 2.97233 R17 2.08542 -0.00010 0.00032 0.00066 0.00098 2.08640 R18 2.54488 0.00066 0.00206 0.00068 0.00274 2.54762 R19 2.04599 0.00001 -0.00007 -0.00010 -0.00018 2.04582 R20 2.03655 0.00009 0.00017 0.00009 0.00025 2.03680 R21 2.28288 0.00046 0.00040 0.00123 0.00163 2.28450 R22 2.28413 0.00068 0.00027 0.00125 0.00152 2.28565 A1 1.89780 -0.00002 -0.00030 -0.00024 -0.00054 1.89726 A2 1.93031 0.00021 -0.00001 0.00133 0.00132 1.93163 A3 1.93099 -0.00017 0.00034 -0.00106 -0.00071 1.93028 A4 1.90959 -0.00006 0.00012 0.00010 0.00022 1.90981 A5 1.91016 0.00005 -0.00009 0.00001 -0.00009 1.91007 A6 1.88487 -0.00002 -0.00006 -0.00013 -0.00019 1.88468 A7 1.96534 0.00006 0.00047 0.00039 0.00076 1.96610 A8 2.21224 0.00012 0.00036 -0.00004 0.00022 2.21246 A9 2.10558 -0.00018 -0.00083 -0.00016 -0.00109 2.10449 A10 2.26238 -0.00020 -0.00157 0.00000 -0.00157 2.26081 A11 1.99872 0.00000 0.00087 -0.00050 0.00037 1.99908 A12 2.02209 0.00020 0.00071 0.00050 0.00120 2.02330 A13 2.04130 0.00019 0.00089 0.00028 0.00117 2.04247 A14 2.14942 -0.00006 -0.00130 -0.00030 -0.00160 2.14783 A15 2.09219 -0.00014 0.00040 -0.00007 0.00032 2.09251 A16 2.11147 0.00008 -0.00031 0.00017 -0.00014 2.11133 A17 2.07355 -0.00010 0.00030 -0.00015 0.00016 2.07371 A18 2.09788 0.00002 0.00000 -0.00005 -0.00005 2.09783 A19 2.11124 0.00023 0.00005 0.00016 0.00021 2.11145 A20 2.11584 -0.00012 0.00018 0.00036 0.00054 2.11639 A21 2.05577 -0.00012 -0.00026 -0.00051 -0.00077 2.05501 A22 2.02146 -0.00014 0.00007 -0.00029 -0.00024 2.02122 A23 1.95135 0.00006 0.00073 0.00279 0.00352 1.95487 A24 1.88713 -0.00001 -0.00073 -0.00360 -0.00435 1.88277 A25 1.94708 0.00012 -0.00009 0.00244 0.00234 1.94942 A26 1.88374 -0.00002 -0.00145 -0.00392 -0.00538 1.87836 A27 1.75069 0.00002 0.00154 0.00230 0.00385 1.75454 A28 2.13363 0.00008 -0.00043 0.00029 -0.00014 2.13349 A29 2.04584 -0.00014 -0.00035 -0.00107 -0.00142 2.04442 A30 2.10335 0.00005 0.00079 0.00088 0.00167 2.10502 A31 2.08771 -0.00010 -0.00032 -0.00013 -0.00046 2.08725 A32 2.08200 -0.00008 -0.00010 -0.00063 -0.00073 2.08127 A33 2.11323 0.00018 0.00041 0.00072 0.00113 2.11436 A34 2.01955 0.00019 0.00008 0.00097 0.00104 2.02059 A35 2.02314 0.00018 0.00029 0.00129 0.00158 2.02472 A36 2.23953 -0.00036 -0.00035 -0.00217 -0.00253 2.23700 D1 3.13658 0.00016 -0.00301 0.01844 0.01543 -3.13117 D2 0.00214 -0.00020 0.00389 -0.01331 -0.00942 -0.00729 D3 -1.04944 0.00020 -0.00306 0.01922 0.01616 -1.03328 D4 2.09930 -0.00015 0.00384 -0.01253 -0.00870 2.09060 D5 1.03829 0.00020 -0.00292 0.01924 0.01632 1.05461 D6 -2.09615 -0.00015 0.00399 -0.01252 -0.00854 -2.10469 D7 -3.12130 -0.00024 0.00192 -0.02031 -0.01839 -3.13968 D8 0.02031 -0.00019 0.00038 -0.02029 -0.01990 0.00041 D9 0.01364 0.00009 -0.00452 0.00927 0.00475 0.01838 D10 -3.12794 0.00014 -0.00605 0.00929 0.00323 -3.12470 D11 3.13865 -0.00008 -0.00139 -0.00617 -0.00756 3.13108 D12 0.02237 0.00005 -0.00103 -0.00227 -0.00330 0.01906 D13 -0.00296 -0.00013 0.00016 -0.00619 -0.00604 -0.00900 D14 -3.11924 0.00001 0.00052 -0.00229 -0.00178 -3.12102 D15 -3.12780 0.00002 -0.00092 0.00045 -0.00046 -3.12826 D16 -0.01164 0.00004 -0.00114 -0.00067 -0.00181 -0.01345 D17 -0.01064 -0.00010 -0.00129 -0.00332 -0.00461 -0.01526 D18 3.10552 -0.00009 -0.00151 -0.00444 -0.00596 3.09956 D19 3.12595 -0.00005 0.00084 0.00222 0.00306 3.12901 D20 0.00756 -0.00000 0.00143 0.00457 0.00600 0.01356 D21 0.01038 0.00008 0.00120 0.00623 0.00743 0.01780 D22 -3.10801 0.00013 0.00179 0.00858 0.01037 -3.09765 D23 -0.06732 0.00011 -0.00158 0.00020 -0.00138 -0.06870 D24 3.10265 0.00009 -0.00076 0.00001 -0.00074 3.10191 D25 3.10006 0.00009 -0.00136 0.00135 -0.00002 3.10004 D26 -0.01315 0.00007 -0.00054 0.00116 0.00062 -0.01253 D27 0.13715 -0.00010 0.00431 0.00011 0.00443 0.14158 D28 2.39370 0.00000 0.00493 0.00602 0.01096 2.40466 D29 -1.97844 0.00004 0.00671 0.00817 0.01487 -1.96357 D30 -3.03188 -0.00008 0.00353 0.00031 0.00384 -3.02804 D31 -0.77533 0.00002 0.00414 0.00622 0.01036 -0.76496 D32 1.13571 0.00006 0.00592 0.00836 0.01428 1.14999 D33 -0.13920 0.00009 -0.00441 0.00291 -0.00151 -0.14071 D34 3.03091 0.00004 -0.00528 -0.00083 -0.00611 3.02481 D35 -2.39782 0.00002 -0.00543 -0.00316 -0.00859 -2.40641 D36 0.77229 -0.00003 -0.00629 -0.00690 -0.01319 0.75910 D37 1.97821 -0.00004 -0.00642 -0.00496 -0.01138 1.96683 D38 -1.13486 -0.00010 -0.00729 -0.00870 -0.01598 -1.15084 D39 -2.80109 0.00015 -0.00175 -0.00958 -0.01134 -2.81243 D40 0.38379 -0.00014 -0.00213 -0.01143 -0.01355 0.37023 D41 -0.50617 0.00011 -0.00110 -0.00536 -0.00646 -0.51263 D42 2.67871 -0.00018 -0.00148 -0.00721 -0.00868 2.67003 D43 1.48522 0.00014 -0.00199 -0.00773 -0.00973 1.47549 D44 -1.61309 -0.00015 -0.00237 -0.00958 -0.01195 -1.62503 D45 0.06863 -0.00006 0.00178 -0.00602 -0.00424 0.06439 D46 -3.09659 -0.00012 0.00117 -0.00843 -0.00726 -3.10385 D47 -3.10241 -0.00001 0.00265 -0.00219 0.00047 -3.10194 D48 0.01556 -0.00007 0.00204 -0.00460 -0.00255 0.01301 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.049656 0.001800 NO RMS Displacement 0.013088 0.001200 NO Predicted change in Energy=-2.577933D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042874 -0.012032 -0.057120 2 6 0 -0.116550 -0.174618 1.423949 3 7 0 1.059778 0.273449 2.169822 4 6 0 1.279620 0.279262 3.486427 5 6 0 2.558110 0.775480 3.935545 6 6 0 2.868702 0.802617 5.241611 7 6 0 1.880157 0.406268 6.267385 8 6 0 0.626219 -0.186710 5.757317 9 6 0 0.325296 -0.212641 4.443444 10 1 0 -0.609884 -0.618608 4.093663 11 1 0 -0.064459 -0.586236 6.489002 12 7 0 2.524926 -0.479162 7.396223 13 8 0 1.751657 -1.128552 8.060908 14 8 0 3.724983 -0.391127 7.518829 15 1 0 1.612449 1.307563 6.846163 16 1 0 3.839351 1.139628 5.581094 17 1 0 3.279424 1.105276 3.196605 18 1 0 1.814446 0.629297 1.592481 19 8 0 -1.074312 -0.597033 1.997204 20 1 0 -0.866323 -0.352405 -0.544866 21 1 0 0.222690 1.036038 -0.313428 22 1 0 0.891865 -0.598751 -0.419436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498471 0.000000 3 N 2.464724 1.463160 0.000000 4 C 3.764455 2.531623 1.334846 0.000000 5 C 4.784136 3.790066 2.369559 1.443078 0.000000 6 C 6.060157 4.943810 3.603902 2.424819 1.342763 7 C 6.599239 5.270972 4.180992 2.847895 2.456302 8 C 5.846236 4.396581 3.642779 2.408527 2.824334 9 C 4.513877 3.051889 2.438259 1.438258 2.493953 10 H 4.245353 2.750978 2.699019 2.178332 3.464775 11 H 6.572134 5.082018 4.545139 3.401631 3.905417 12 N 7.869632 6.537446 5.479813 4.172828 3.681239 13 O 8.370718 6.960561 6.095014 4.809431 4.614577 14 O 8.431883 7.207761 6.013058 4.763349 3.944933 15 H 7.201404 5.881046 4.821100 3.529306 3.106298 16 H 6.894129 5.887126 4.484760 3.417613 2.117077 17 H 4.723384 4.038945 2.583224 2.183005 1.084017 18 H 2.504188 2.098435 1.014630 1.998899 2.462591 19 O 2.410514 1.193468 2.311250 2.920047 4.339982 20 H 1.086457 2.114238 3.386900 4.610358 5.750909 21 H 1.093837 2.144586 2.729246 4.016056 4.855496 22 H 1.093754 2.143562 2.737368 4.022068 4.861146 6 7 8 9 10 6 C 0.000000 7 C 1.478691 0.000000 8 C 2.504685 1.477888 0.000000 9 C 2.852496 2.475359 1.348142 0.000000 10 H 3.929150 3.460599 2.117128 1.077830 0.000000 11 H 3.476828 2.194473 1.082599 2.115606 2.456866 12 N 2.530512 1.572891 2.525199 3.691654 4.555588 13 O 3.595224 2.364086 2.731338 3.994927 4.644992 14 O 2.709975 2.367558 3.570302 4.587780 5.529429 15 H 2.099460 1.104077 2.095492 3.121032 4.028046 16 H 1.082120 2.201648 3.480581 3.933378 5.009944 17 H 2.107687 3.446194 3.907169 3.466755 4.347782 18 H 3.802321 4.680683 4.407222 3.324819 3.700075 19 O 5.294578 5.288662 4.147121 2.844424 2.147393 20 H 6.983395 7.384139 6.478630 5.130569 4.653233 21 H 6.157460 6.815490 6.205794 4.919101 4.780531 22 H 6.157854 6.833766 6.196178 4.910976 4.756438 11 12 13 14 15 11 H 0.000000 12 N 2.745802 0.000000 13 O 2.462371 1.208908 0.000000 14 O 3.931728 1.209512 2.175238 0.000000 15 H 2.554615 2.080281 2.725736 2.792996 0.000000 16 H 4.363787 2.764577 3.956334 2.472066 2.566650 17 H 4.988251 4.551538 5.566462 4.595582 4.017338 18 H 5.383654 5.951208 6.703321 6.309756 5.301134 19 O 4.603930 6.489824 6.710970 7.318742 5.861619 20 H 7.083288 8.635829 9.028597 9.279266 7.970390 21 H 6.999092 8.187480 8.783660 8.697535 7.298280 22 H 6.974327 7.985344 8.540267 8.431235 7.546006 16 17 18 19 20 16 H 0.000000 17 H 2.449589 0.000000 18 H 4.502189 2.223944 0.000000 19 O 6.324898 4.826120 3.164271 0.000000 20 H 7.867460 5.771539 3.566303 2.562270 0.000000 21 H 6.916383 4.654970 2.516270 3.112580 1.779688 22 H 6.907677 4.656168 2.531219 3.115446 1.779788 21 22 21 H 0.000000 22 H 1.769624 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 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 -4.602803 0.398602 -0.343712 2 6 0 -3.290593 -0.294510 -0.136070 3 7 0 -2.169349 0.640151 -0.035792 4 6 0 -0.870294 0.392447 0.145632 5 6 0 0.014311 1.531681 0.191404 6 6 0 1.337558 1.372878 0.355146 7 6 0 1.921225 0.032999 0.580053 8 6 0 0.993595 -1.107079 0.425524 9 6 0 -0.333200 -0.937055 0.257613 10 1 0 -0.998190 -1.781837 0.181143 11 1 0 1.420075 -2.100902 0.475046 12 7 0 3.244961 -0.178883 -0.242635 13 8 0 3.587840 -1.327410 -0.400041 14 8 0 3.814314 0.826788 -0.599543 15 1 0 2.317225 0.004434 1.610273 16 1 0 2.009354 2.221213 0.353770 17 1 0 -0.404375 2.523657 0.065793 18 1 0 -2.427149 1.617973 -0.118724 19 8 0 -3.111728 -1.470251 -0.036039 20 1 0 -5.387757 -0.350570 -0.398295 21 1 0 -4.811865 1.085029 0.481872 22 1 0 -4.588801 0.979338 -1.270452 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4128551 0.3621003 0.3249574 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 759.1361660868 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 405 RedAO= T EigKep= 1.10D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384840/Gau-11895.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000289 0.000028 -0.000270 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.273326413 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237285 -0.000637016 0.000080893 2 6 -0.001233306 0.001885893 -0.000021651 3 7 0.000671477 -0.000405838 -0.000094906 4 6 -0.000274955 -0.000081971 -0.000216941 5 6 0.000404897 0.000128827 0.000636685 6 6 -0.000164146 -0.000012740 -0.000479111 7 6 0.000022773 0.000525740 0.000349713 8 6 -0.000263242 -0.000455545 -0.001283465 9 6 0.000033100 -0.000150993 0.001382382 10 1 0.000047711 0.000126495 0.000118638 11 1 -0.000129867 0.000038539 -0.000001391 12 7 -0.000157130 0.000035977 0.000343016 13 8 0.000111063 -0.000029170 -0.000098453 14 8 0.000193345 -0.000118368 -0.000022755 15 1 0.000138248 -0.000088650 -0.000019236 16 1 0.000044765 0.000111945 -0.000021973 17 1 0.000007526 -0.000053548 -0.000081545 18 1 0.000027587 -0.000036308 -0.000068551 19 8 0.000291772 -0.000715649 -0.000419810 20 1 -0.000057092 -0.000061397 -0.000084210 21 1 -0.000008116 0.000024567 0.000149434 22 1 0.000056304 -0.000030792 -0.000146763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001885893 RMS 0.000436335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859231 RMS 0.000240306 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 9 8 10 11 12 DE= 1.48D-06 DEPred=-2.58D-05 R=-5.74D-02 Trust test=-5.74D-02 RLast= 6.75D-02 DXMaxT set to 3.00D-01 ITU= -1 1 1 -1 0 1 1 -1 0 1 1 0 Eigenvalues --- 0.00205 0.00381 0.00550 0.00878 0.01432 Eigenvalues --- 0.01469 0.01516 0.01676 0.01786 0.01928 Eigenvalues --- 0.02389 0.02636 0.02819 0.02925 0.03718 Eigenvalues --- 0.05485 0.06866 0.07233 0.07413 0.07646 Eigenvalues --- 0.14830 0.15127 0.15981 0.16000 0.16010 Eigenvalues --- 0.16015 0.16156 0.16360 0.16588 0.18098 Eigenvalues --- 0.20518 0.21816 0.22697 0.23439 0.24334 Eigenvalues --- 0.24932 0.25016 0.25287 0.27229 0.30374 Eigenvalues --- 0.30661 0.31878 0.32176 0.32216 0.32256 Eigenvalues --- 0.33110 0.33231 0.33462 0.34643 0.36447 Eigenvalues --- 0.42852 0.44578 0.45295 0.51189 0.53834 Eigenvalues --- 0.59242 0.61097 0.90849 0.94954 1.00752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-3.97157879D-05. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.50192 0.24570 0.25238 Iteration 1 RMS(Cart)= 0.00434662 RMS(Int)= 0.00001735 Iteration 2 RMS(Cart)= 0.00002799 RMS(Int)= 0.00000727 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83170 -0.00005 -0.00019 0.00014 -0.00005 2.83165 R2 2.05311 0.00011 0.00028 -0.00001 0.00028 2.05338 R3 2.06705 -0.00001 0.00009 -0.00002 0.00007 2.06712 R4 2.06690 0.00011 0.00008 0.00016 0.00023 2.06713 R5 2.76497 0.00066 0.00148 -0.00065 0.00084 2.76581 R6 2.25533 -0.00018 -0.00026 0.00008 -0.00017 2.25516 R7 2.52249 0.00060 0.00123 -0.00094 0.00029 2.52279 R8 1.91737 0.00005 -0.00001 0.00012 0.00012 1.91749 R9 2.72702 0.00039 -0.00006 0.00073 0.00067 2.72769 R10 2.71791 0.00048 -0.00006 0.00086 0.00079 2.71871 R11 2.53745 -0.00039 -0.00017 -0.00034 -0.00051 2.53695 R12 2.04849 0.00004 0.00011 0.00001 0.00012 2.04861 R13 2.79432 0.00007 -0.00083 0.00126 0.00043 2.79475 R14 2.04491 0.00007 0.00022 -0.00007 0.00015 2.04506 R15 2.79280 0.00053 0.00064 0.00129 0.00192 2.79473 R16 2.97233 0.00028 0.00899 -0.00966 -0.00067 2.97166 R17 2.08640 -0.00012 -0.00069 0.00055 -0.00014 2.08626 R18 2.54762 -0.00086 -0.00265 0.00104 -0.00161 2.54601 R19 2.04582 0.00007 0.00013 -0.00000 0.00013 2.04595 R20 2.03680 -0.00013 -0.00023 0.00018 -0.00005 2.03675 R21 2.28450 -0.00011 -0.00106 0.00122 0.00016 2.28467 R22 2.28565 0.00018 -0.00093 0.00136 0.00044 2.28608 A1 1.89726 0.00007 0.00046 -0.00019 0.00027 1.89753 A2 1.93163 -0.00027 -0.00065 0.00006 -0.00060 1.93103 A3 1.93028 0.00021 0.00014 0.00024 0.00038 1.93066 A4 1.90981 0.00007 -0.00018 0.00028 0.00010 1.90991 A5 1.91007 -0.00009 0.00010 -0.00026 -0.00015 1.90992 A6 1.88468 0.00002 0.00013 -0.00013 0.00000 1.88469 A7 1.96610 -0.00022 -0.00067 0.00044 -0.00027 1.96583 A8 2.21246 -0.00026 -0.00034 0.00005 -0.00033 2.21214 A9 2.10449 0.00048 0.00106 -0.00029 0.00073 2.10522 A10 2.26081 0.00075 0.00177 -0.00034 0.00143 2.26224 A11 1.99908 -0.00042 -0.00073 -0.00042 -0.00114 1.99794 A12 2.02330 -0.00033 -0.00104 0.00075 -0.00029 2.02301 A13 2.04247 -0.00049 -0.00114 0.00043 -0.00071 2.04176 A14 2.14783 0.00080 0.00161 -0.00017 0.00143 2.14926 A15 2.09251 -0.00031 -0.00041 -0.00032 -0.00072 2.09179 A16 2.11133 0.00017 0.00026 0.00034 0.00061 2.11193 A17 2.07371 -0.00015 -0.00027 -0.00042 -0.00069 2.07302 A18 2.09783 -0.00002 0.00002 0.00007 0.00009 2.09793 A19 2.11145 0.00004 -0.00014 0.00043 0.00029 2.11174 A20 2.11639 -0.00007 -0.00039 0.00010 -0.00028 2.11610 A21 2.05501 0.00003 0.00054 -0.00053 0.00001 2.05501 A22 2.02122 -0.00019 0.00008 -0.00095 -0.00086 2.02036 A23 1.95487 0.00004 -0.00221 0.00258 0.00037 1.95524 A24 1.88277 0.00002 0.00262 -0.00333 -0.00069 1.88208 A25 1.94942 0.00010 -0.00111 0.00199 0.00089 1.95031 A26 1.87836 0.00010 0.00359 -0.00348 0.00011 1.87847 A27 1.75454 -0.00005 -0.00288 0.00313 0.00025 1.75479 A28 2.13349 0.00019 0.00034 0.00034 0.00068 2.13417 A29 2.04442 -0.00002 0.00092 -0.00118 -0.00026 2.04417 A30 2.10502 -0.00017 -0.00133 0.00086 -0.00046 2.10456 A31 2.08725 0.00010 0.00043 -0.00016 0.00027 2.08752 A32 2.08127 0.00002 0.00043 -0.00069 -0.00027 2.08101 A33 2.11436 -0.00013 -0.00082 0.00082 0.00000 2.11437 A34 2.02059 0.00003 -0.00057 0.00085 0.00028 2.02088 A35 2.02472 0.00005 -0.00097 0.00147 0.00050 2.02522 A36 2.23700 -0.00007 0.00148 -0.00220 -0.00072 2.23628 D1 -3.13117 -0.00028 -0.00580 -0.00463 -0.01043 3.14158 D2 -0.00729 0.00033 0.00226 0.00824 0.01050 0.00321 D3 -1.03328 -0.00032 -0.00614 -0.00437 -0.01050 -1.04379 D4 2.09060 0.00029 0.00193 0.00850 0.01043 2.10103 D5 1.05461 -0.00034 -0.00631 -0.00434 -0.01064 1.04397 D6 -2.10469 0.00027 0.00176 0.00853 0.01029 -2.09440 D7 -3.13968 0.00026 0.00796 -0.00046 0.00750 -3.13218 D8 0.00041 0.00029 0.00967 -0.00039 0.00928 0.00969 D9 0.01838 -0.00031 0.00046 -0.01244 -0.01198 0.00641 D10 -3.12470 -0.00027 0.00217 -0.01237 -0.01020 -3.13490 D11 3.13108 0.00009 0.00464 -0.00242 0.00222 3.13330 D12 0.01906 0.00007 0.00229 -0.00000 0.00229 0.02135 D13 -0.00900 0.00006 0.00291 -0.00249 0.00042 -0.00858 D14 -3.12102 0.00004 0.00056 -0.00007 0.00049 -3.12053 D15 -3.12826 -0.00008 0.00081 -0.00216 -0.00136 -3.12962 D16 -0.01345 -0.00005 0.00161 -0.00238 -0.00077 -0.01422 D17 -0.01526 -0.00004 0.00310 -0.00449 -0.00139 -0.01664 D18 3.09956 -0.00001 0.00391 -0.00471 -0.00080 3.09876 D19 3.12901 -0.00000 -0.00205 0.00252 0.00047 3.12948 D20 0.01356 -0.00003 -0.00388 0.00380 -0.00008 0.01348 D21 0.01780 -0.00003 -0.00445 0.00499 0.00054 0.01834 D22 -3.09765 -0.00005 -0.00628 0.00627 -0.00001 -3.09766 D23 -0.06870 0.00004 0.00167 0.00077 0.00244 -0.06626 D24 3.10191 0.00004 0.00084 0.00094 0.00178 3.10369 D25 3.10004 0.00002 0.00086 0.00099 0.00186 3.10189 D26 -0.01253 0.00002 0.00003 0.00117 0.00120 -0.01134 D27 0.14158 -0.00002 -0.00490 0.00221 -0.00270 0.13888 D28 2.40466 -0.00002 -0.00854 0.00669 -0.00185 2.40280 D29 -1.96357 -0.00005 -0.01160 0.00984 -0.00176 -1.96533 D30 -3.02804 -0.00003 -0.00412 0.00205 -0.00207 -3.03011 D31 -0.76496 -0.00002 -0.00775 0.00653 -0.00122 -0.76619 D32 1.14999 -0.00005 -0.01081 0.00968 -0.00113 1.14887 D33 -0.14071 -0.00005 0.00351 -0.00165 0.00186 -0.13885 D34 3.02481 0.00005 0.00634 -0.00286 0.00348 3.02829 D35 -2.40641 -0.00002 0.00767 -0.00641 0.00126 -2.40516 D36 0.75910 0.00007 0.01050 -0.00762 0.00289 0.76199 D37 1.96683 -0.00007 0.00968 -0.00919 0.00048 1.96731 D38 -1.15084 0.00003 0.01252 -0.01040 0.00211 -1.14873 D39 -2.81243 0.00012 0.00674 -0.01108 -0.00434 -2.81677 D40 0.37023 -0.00003 0.00808 -0.01372 -0.00564 0.36459 D41 -0.51263 -0.00003 0.00391 -0.00832 -0.00441 -0.51705 D42 2.67003 -0.00018 0.00525 -0.01096 -0.00571 2.66431 D43 1.47549 0.00010 0.00609 -0.00991 -0.00382 1.47167 D44 -1.62503 -0.00005 0.00743 -0.01255 -0.00512 -1.63015 D45 0.06439 0.00007 0.00100 -0.00184 -0.00084 0.06355 D46 -3.10385 0.00010 0.00289 -0.00317 -0.00028 -3.10413 D47 -3.10194 -0.00003 -0.00189 -0.00062 -0.00252 -3.10446 D48 0.01301 0.00000 -0.00001 -0.00195 -0.00196 0.01105 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.013482 0.001800 NO RMS Displacement 0.004350 0.001200 NO Predicted change in Energy=-1.954926D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045348 -0.012879 -0.058442 2 6 0 -0.120598 -0.167484 1.422739 3 7 0 1.056577 0.276220 2.170748 4 6 0 1.276698 0.280423 3.487472 5 6 0 2.556220 0.775516 3.936027 6 6 0 2.868006 0.803105 5.241522 7 6 0 1.881137 0.405520 6.268759 8 6 0 0.625416 -0.186193 5.758657 9 6 0 0.323251 -0.211595 4.445934 10 1 0 -0.612612 -0.616716 4.097080 11 1 0 -0.065951 -0.583809 6.490835 12 7 0 2.527269 -0.480967 7.395491 13 8 0 1.754693 -1.127501 8.063910 14 8 0 3.728454 -0.398197 7.512895 15 1 0 1.614835 1.306538 6.848472 16 1 0 3.838913 1.140907 5.579726 17 1 0 3.276967 1.104609 3.196129 18 1 0 1.811746 0.631878 1.593838 19 8 0 -1.075922 -0.599211 1.992929 20 1 0 -0.860331 -0.359198 -0.548868 21 1 0 0.222665 1.034526 -0.319323 22 1 0 0.898237 -0.598486 -0.413708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498445 0.000000 3 N 2.464843 1.463602 0.000000 4 C 3.765070 2.533018 1.335002 0.000000 5 C 4.783495 3.790939 2.369479 1.443432 0.000000 6 C 6.059938 4.945392 3.603961 2.425314 1.342494 7 C 6.601412 5.274389 4.182141 2.848956 2.456475 8 C 5.848517 4.399667 3.643187 2.408356 2.823980 9 C 4.517314 3.055922 2.439713 1.438678 2.494102 10 H 4.250399 2.756082 2.700792 2.178525 3.464930 11 H 6.575057 5.085461 4.545643 3.401440 3.905200 12 N 7.870207 6.540890 5.480347 4.173279 3.680690 13 O 8.374775 6.967317 6.098127 4.811914 4.615554 14 O 8.428457 7.208220 6.011015 4.761897 3.942806 15 H 7.204833 5.884136 4.822272 3.530379 3.106530 16 H 6.892844 5.888137 4.484440 3.418027 2.116733 17 H 4.720633 4.038141 2.582201 2.182943 1.084079 18 H 2.503179 2.098144 1.014691 1.998911 2.461854 19 O 2.410218 1.193377 2.312045 2.922710 4.342575 20 H 1.086604 2.114519 3.387419 4.611729 5.751059 21 H 1.093872 2.144163 2.733293 4.021360 4.860099 22 H 1.093879 2.143904 2.733056 4.016829 4.853553 6 7 8 9 10 6 C 0.000000 7 C 1.478918 0.000000 8 C 2.505064 1.478905 0.000000 9 C 2.852780 2.475990 1.347290 0.000000 10 H 3.929420 3.461204 2.116341 1.077804 0.000000 11 H 3.477415 2.195276 1.082669 2.114625 2.455602 12 N 2.530716 1.572537 2.526492 3.691902 4.555962 13 O 3.596190 2.364045 2.734140 3.997207 4.647664 14 O 2.709729 2.367788 3.570874 4.586554 5.528146 15 H 2.099088 1.104001 2.096400 3.121715 4.028720 16 H 1.082198 2.201919 3.481346 3.933780 5.010344 17 H 2.107554 3.446465 3.906845 3.466820 4.347815 18 H 3.801395 4.680912 4.407077 3.325886 3.701718 19 O 5.298530 5.294941 4.152811 2.850468 2.154627 20 H 6.984272 7.387859 6.482456 5.135241 4.659669 21 H 6.162335 6.822682 6.212423 4.926521 4.788413 22 H 6.150290 6.828578 6.192132 4.908810 4.757121 11 12 13 14 15 11 H 0.000000 12 N 2.748412 0.000000 13 O 2.466761 1.208993 0.000000 14 O 3.934027 1.209744 2.175140 0.000000 15 H 2.554673 2.080129 2.724223 2.795525 0.000000 16 H 4.364943 2.765481 3.957375 2.473496 2.565867 17 H 4.988080 4.550905 5.567309 4.593118 4.017844 18 H 5.383699 5.950594 6.705260 6.306351 5.301426 19 O 4.609928 6.494971 6.719248 7.320687 5.869272 20 H 7.087941 8.637331 9.033747 9.276340 7.976325 21 H 7.005751 8.193062 8.792046 8.699821 7.306806 22 H 6.971555 7.978166 8.537176 8.419101 7.542008 16 17 18 19 20 16 H 0.000000 17 H 2.449211 0.000000 18 H 4.500646 2.222090 0.000000 19 O 6.328406 4.826835 3.164408 0.000000 20 H 7.867202 5.769312 3.565587 2.562190 0.000000 21 H 6.920068 4.657475 2.519422 3.114792 1.779898 22 H 6.898862 4.646483 2.525575 3.112749 1.779913 21 22 21 H 0.000000 22 H 1.769755 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 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 -4.602481 0.401630 -0.347639 2 6 0 -3.293170 -0.293897 -0.130193 3 7 0 -2.169403 0.638687 -0.032381 4 6 0 -0.870189 0.390189 0.147962 5 6 0 0.014440 1.529856 0.193637 6 6 0 1.337497 1.372153 0.357761 7 6 0 1.922942 0.032413 0.580359 8 6 0 0.994502 -1.108374 0.426200 9 6 0 -0.331625 -0.939257 0.258934 10 1 0 -0.996109 -1.784418 0.182612 11 1 0 1.420960 -2.102208 0.477180 12 7 0 3.245699 -0.177527 -0.243722 13 8 0 3.592130 -1.325384 -0.398879 14 8 0 3.811188 0.828792 -0.605695 15 1 0 2.319823 0.003681 1.610154 16 1 0 2.008275 2.221395 0.357813 17 1 0 -0.405145 2.521523 0.068049 18 1 0 -2.426456 1.616805 -0.114892 19 8 0 -3.116008 -1.470676 -0.041016 20 1 0 -5.388376 -0.346116 -0.410506 21 1 0 -4.817042 1.086503 0.477872 22 1 0 -4.579983 0.984577 -1.272970 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4109608 0.3618290 0.3247897 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 758.9707173442 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 405 RedAO= T EigKep= 1.10D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384840/Gau-11895.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000412 -0.000006 -0.000037 Ang= -0.05 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) = -645.273343048 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071211 0.000237419 0.000054977 2 6 -0.000220739 -0.000695431 -0.000150424 3 7 0.000316613 0.000169352 0.000097933 4 6 -0.000087192 -0.000102421 -0.000204680 5 6 0.000226620 0.000076257 0.000258943 6 6 -0.000051254 -0.000183515 -0.000180674 7 6 -0.000299919 0.000657384 0.000020323 8 6 0.000186929 -0.000291526 -0.000158466 9 6 -0.000038937 -0.000010793 0.000241505 10 1 -0.000050149 0.000110061 0.000043900 11 1 -0.000032096 -0.000038683 0.000008986 12 7 0.000065794 -0.000320522 0.000405262 13 8 0.000035833 0.000141412 -0.000227912 14 8 -0.000052387 0.000014455 -0.000113858 15 1 0.000053463 -0.000103969 0.000007838 16 1 0.000009371 0.000055904 -0.000030339 17 1 -0.000015061 0.000003864 -0.000027102 18 1 -0.000007333 0.000037100 0.000010231 19 8 0.000030929 0.000247602 -0.000048519 20 1 -0.000000075 0.000012732 -0.000009803 21 1 0.000001774 0.000000466 -0.000048753 22 1 -0.000000972 -0.000017145 0.000050631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695431 RMS 0.000182936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353458 RMS 0.000077528 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 9 8 10 11 12 13 DE= -1.66D-05 DEPred=-1.95D-05 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 3.61D-02 DXNew= 5.0454D-01 1.0838D-01 Trust test= 8.51D-01 RLast= 3.61D-02 DXMaxT set to 3.00D-01 ITU= 1 -1 1 1 -1 0 1 1 -1 0 1 1 0 Eigenvalues --- 0.00201 0.00398 0.00549 0.01035 0.01454 Eigenvalues --- 0.01511 0.01585 0.01647 0.01743 0.02005 Eigenvalues --- 0.02419 0.02637 0.02841 0.03644 0.03764 Eigenvalues --- 0.05378 0.06869 0.07234 0.07424 0.07590 Eigenvalues --- 0.14779 0.15378 0.15980 0.15993 0.16004 Eigenvalues --- 0.16018 0.16158 0.16435 0.16586 0.18418 Eigenvalues --- 0.20343 0.21835 0.22782 0.23361 0.24380 Eigenvalues --- 0.24890 0.25012 0.25400 0.27748 0.30378 Eigenvalues --- 0.30667 0.31827 0.32177 0.32216 0.32288 Eigenvalues --- 0.33112 0.33232 0.33463 0.34659 0.35816 Eigenvalues --- 0.42693 0.44594 0.45068 0.51235 0.53894 Eigenvalues --- 0.58995 0.60919 0.91249 0.95105 1.00749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-7.65671001D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.77099 0.09010 0.13120 0.00771 Iteration 1 RMS(Cart)= 0.00285858 RMS(Int)= 0.00000537 Iteration 2 RMS(Cart)= 0.00000860 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83165 -0.00003 -0.00002 -0.00005 -0.00007 2.83158 R2 2.05338 0.00000 -0.00002 0.00000 -0.00002 2.05337 R3 2.06712 0.00001 -0.00001 0.00001 0.00000 2.06712 R4 2.06713 -0.00001 -0.00004 0.00003 -0.00001 2.06712 R5 2.76581 0.00035 0.00007 0.00057 0.00064 2.76645 R6 2.25516 -0.00014 -0.00001 -0.00012 -0.00012 2.25503 R7 2.52279 0.00003 0.00017 -0.00018 -0.00001 2.52278 R8 1.91749 0.00000 -0.00003 0.00005 0.00001 1.91750 R9 2.72769 0.00017 -0.00020 0.00066 0.00047 2.72816 R10 2.71871 0.00015 -0.00024 0.00053 0.00029 2.71900 R11 2.53695 -0.00015 0.00010 -0.00037 -0.00027 2.53668 R12 2.04861 0.00001 -0.00001 0.00002 0.00000 2.04862 R13 2.79475 0.00005 -0.00028 0.00047 0.00019 2.79495 R14 2.04506 0.00002 0.00000 0.00002 0.00002 2.04508 R15 2.79473 -0.00002 -0.00040 0.00047 0.00006 2.79479 R16 2.97166 0.00016 0.00202 0.00007 0.00210 2.97376 R17 2.08626 -0.00009 -0.00011 -0.00045 -0.00056 2.08570 R18 2.54601 -0.00013 -0.00005 -0.00018 -0.00023 2.54578 R19 2.04595 0.00004 -0.00000 0.00008 0.00008 2.04603 R20 2.03675 -0.00001 -0.00003 0.00000 -0.00003 2.03673 R21 2.28467 -0.00022 -0.00027 -0.00001 -0.00028 2.28439 R22 2.28608 -0.00006 -0.00032 0.00015 -0.00017 2.28592 A1 1.89753 0.00002 0.00002 0.00005 0.00007 1.89760 A2 1.93103 0.00009 -0.00005 0.00027 0.00022 1.93125 A3 1.93066 -0.00010 0.00001 -0.00026 -0.00025 1.93041 A4 1.90991 -0.00003 -0.00005 -0.00004 -0.00010 1.90981 A5 1.90992 0.00002 0.00005 -0.00001 0.00004 1.90996 A6 1.88469 0.00001 0.00003 -0.00001 0.00001 1.88470 A7 1.96583 -0.00006 -0.00005 -0.00011 -0.00015 1.96567 A8 2.21214 0.00004 0.00004 0.00017 0.00021 2.21235 A9 2.10522 0.00002 0.00000 -0.00006 -0.00006 2.10516 A10 2.26224 -0.00001 -0.00008 -0.00011 -0.00019 2.26205 A11 1.99794 0.00002 0.00019 -0.00008 0.00011 1.99805 A12 2.02301 -0.00000 -0.00011 0.00019 0.00007 2.02308 A13 2.04176 -0.00001 -0.00002 0.00009 0.00007 2.04183 A14 2.14926 0.00010 -0.00008 0.00029 0.00021 2.14947 A15 2.09179 -0.00009 0.00011 -0.00036 -0.00025 2.09154 A16 2.11193 0.00000 -0.00011 0.00012 0.00000 2.11194 A17 2.07302 -0.00003 0.00013 -0.00031 -0.00018 2.07285 A18 2.09793 0.00003 -0.00002 0.00023 0.00022 2.09815 A19 2.11174 0.00004 -0.00010 0.00043 0.00034 2.11208 A20 2.11610 -0.00006 -0.00001 -0.00044 -0.00046 2.11564 A21 2.05501 0.00002 0.00011 -0.00000 0.00011 2.05512 A22 2.02036 -0.00001 0.00023 -0.00067 -0.00045 2.01992 A23 1.95524 0.00003 -0.00059 -0.00085 -0.00145 1.95380 A24 1.88208 0.00004 0.00078 0.00124 0.00202 1.88410 A25 1.95031 -0.00012 -0.00053 -0.00128 -0.00181 1.94849 A26 1.87847 0.00006 0.00075 0.00140 0.00215 1.88062 A27 1.75479 0.00001 -0.00062 0.00064 0.00002 1.75480 A28 2.13417 0.00002 -0.00013 0.00038 0.00025 2.13443 A29 2.04417 0.00001 0.00026 -0.00012 0.00014 2.04430 A30 2.10456 -0.00004 -0.00014 -0.00029 -0.00043 2.10413 A31 2.08752 0.00002 0.00001 -0.00004 -0.00004 2.08749 A32 2.08101 0.00002 0.00016 0.00005 0.00021 2.08122 A33 2.11437 -0.00004 -0.00017 0.00001 -0.00015 2.11421 A34 2.02088 -0.00015 -0.00021 -0.00010 -0.00031 2.02057 A35 2.02522 -0.00003 -0.00034 0.00014 -0.00020 2.02502 A36 2.23628 0.00018 0.00052 0.00002 0.00054 2.23682 D1 3.14158 0.00008 0.00030 0.00180 0.00210 -3.13950 D2 0.00321 -0.00010 -0.00117 -0.00106 -0.00223 0.00099 D3 -1.04379 0.00010 0.00022 0.00195 0.00217 -1.04162 D4 2.10103 -0.00008 -0.00125 -0.00091 -0.00216 2.09887 D5 1.04397 0.00010 0.00023 0.00194 0.00216 1.04613 D6 -2.09440 -0.00008 -0.00125 -0.00092 -0.00217 -2.09657 D7 -3.13218 -0.00012 0.00080 -0.00389 -0.00309 -3.13527 D8 0.00969 -0.00007 0.00063 -0.00010 0.00053 0.01023 D9 0.00641 0.00005 0.00217 -0.00123 0.00094 0.00735 D10 -3.13490 0.00010 0.00200 0.00256 0.00456 -3.13034 D11 3.13330 0.00005 0.00057 0.00434 0.00491 3.13822 D12 0.02135 0.00002 -0.00005 0.00371 0.00367 0.02502 D13 -0.00858 -0.00000 0.00074 0.00051 0.00125 -0.00733 D14 -3.12053 -0.00003 0.00013 -0.00012 0.00001 -3.12053 D15 -3.12962 -0.00004 0.00039 -0.00242 -0.00202 -3.13164 D16 -0.01422 -0.00003 0.00045 -0.00053 -0.00008 -0.01430 D17 -0.01664 -0.00001 0.00098 -0.00180 -0.00081 -0.01745 D18 3.09876 0.00000 0.00104 0.00010 0.00113 3.09989 D19 3.12948 0.00000 -0.00055 -0.00047 -0.00102 3.12846 D20 0.01348 -0.00002 -0.00084 -0.00110 -0.00195 0.01153 D21 0.01834 -0.00003 -0.00118 -0.00113 -0.00230 0.01604 D22 -3.09766 -0.00005 -0.00147 -0.00176 -0.00323 -3.10089 D23 -0.06626 -0.00001 -0.00034 0.00239 0.00205 -0.06421 D24 3.10369 0.00000 -0.00029 0.00272 0.00243 3.10612 D25 3.10189 -0.00003 -0.00040 0.00048 0.00008 3.10198 D26 -0.01134 -0.00001 -0.00035 0.00081 0.00046 -0.01088 D27 0.13888 0.00007 -0.00008 -0.00033 -0.00041 0.13848 D28 2.40280 -0.00009 -0.00119 -0.00363 -0.00482 2.39798 D29 -1.96533 -0.00004 -0.00179 -0.00262 -0.00441 -1.96974 D30 -3.03011 0.00006 -0.00013 -0.00066 -0.00079 -3.03089 D31 -0.76619 -0.00010 -0.00124 -0.00396 -0.00520 -0.77139 D32 1.14887 -0.00005 -0.00184 -0.00295 -0.00479 1.14408 D33 -0.13885 -0.00011 -0.00013 -0.00264 -0.00277 -0.14162 D34 3.02829 -0.00005 0.00015 -0.00125 -0.00110 3.02719 D35 -2.40516 -0.00002 0.00101 0.00045 0.00146 -2.40370 D36 0.76199 0.00004 0.00129 0.00184 0.00313 0.76512 D37 1.96731 -0.00001 0.00159 -0.00044 0.00116 1.96847 D38 -1.14873 0.00005 0.00188 0.00095 0.00283 -1.14590 D39 -2.81677 0.00008 0.00260 -0.00074 0.00186 -2.81490 D40 0.36459 0.00002 0.00321 -0.00215 0.00106 0.36565 D41 -0.51705 -0.00002 0.00193 -0.00360 -0.00167 -0.51872 D42 2.66431 -0.00008 0.00254 -0.00502 -0.00247 2.66184 D43 1.47167 0.00001 0.00226 -0.00216 0.00010 1.47178 D44 -1.63015 -0.00005 0.00288 -0.00358 -0.00070 -1.63085 D45 0.06355 0.00009 0.00075 0.00334 0.00409 0.06764 D46 -3.10413 0.00011 0.00105 0.00399 0.00504 -3.09909 D47 -3.10446 0.00003 0.00046 0.00191 0.00237 -3.10208 D48 0.01105 0.00005 0.00076 0.00256 0.00332 0.01437 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.011211 0.001800 NO RMS Displacement 0.002859 0.001200 NO Predicted change in Energy=-3.827800D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045199 -0.012522 -0.058477 2 6 0 -0.120521 -0.168048 1.422595 3 7 0 1.058336 0.272449 2.170515 4 6 0 1.277715 0.277891 3.487351 5 6 0 2.556696 0.774642 3.936407 6 6 0 2.866723 0.805659 5.242097 7 6 0 1.879742 0.407967 6.269334 8 6 0 0.625868 -0.187259 5.758680 9 6 0 0.323691 -0.212918 4.446089 10 1 0 -0.612949 -0.616554 4.097642 11 1 0 -0.065229 -0.586052 6.490536 12 7 0 2.527846 -0.480816 7.394671 13 8 0 1.756109 -1.129391 8.061818 14 8 0 3.729016 -0.397474 7.510907 15 1 0 1.612900 1.307279 6.850885 16 1 0 3.836431 1.146839 5.580388 17 1 0 3.277492 1.103763 3.196565 18 1 0 1.813889 0.627328 1.593617 19 8 0 -1.078017 -0.594204 1.993195 20 1 0 -0.862243 -0.354308 -0.548802 21 1 0 0.227015 1.034319 -0.318526 22 1 0 0.895311 -0.601588 -0.414665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498407 0.000000 3 N 2.464966 1.463941 0.000000 4 C 3.765147 2.533208 1.334996 0.000000 5 C 4.783967 3.791491 2.369738 1.443678 0.000000 6 C 6.060239 4.945738 3.604053 2.425411 1.342351 7 C 6.601783 5.274820 4.182510 2.849348 2.456678 8 C 5.848677 4.399898 3.643252 2.408361 2.823832 9 C 4.517613 3.056281 2.439984 1.438830 2.494266 10 H 4.251039 2.756723 2.701358 2.178783 3.465266 11 H 6.575006 5.085451 4.545548 3.401325 3.905068 12 N 7.869705 6.540441 5.478931 4.172004 3.679212 13 O 8.373398 6.966003 6.095859 4.809890 4.613599 14 O 8.426996 7.206879 6.008420 4.759621 3.940208 15 H 7.206861 5.886227 4.825379 3.533461 3.109443 16 H 6.893066 5.888432 4.484373 3.418026 2.116347 17 H 4.721134 4.038683 2.582347 2.183055 1.084082 18 H 2.503415 2.098526 1.014698 1.998954 2.462139 19 O 2.410254 1.193312 2.312257 2.922760 4.342920 20 H 1.086595 2.114534 3.387644 4.611901 5.751589 21 H 1.093874 2.144288 2.732557 4.020057 4.857911 22 H 1.093873 2.143687 2.733802 4.018140 4.856546 6 7 8 9 10 6 C 0.000000 7 C 1.479022 0.000000 8 C 2.504830 1.478939 0.000000 9 C 2.852742 2.476089 1.347169 0.000000 10 H 3.929450 3.461126 2.116130 1.077790 0.000000 11 H 3.477326 2.195430 1.082712 2.114297 2.454968 12 N 2.530500 1.573645 2.525899 3.691099 4.555592 13 O 3.595651 2.364689 2.733039 3.995653 4.646517 14 O 2.708980 2.368555 3.569876 4.585129 5.527298 15 H 2.100451 1.103707 2.097805 3.123476 4.029377 16 H 1.082210 2.202092 3.481281 3.933817 5.010496 17 H 2.107557 3.446700 3.906696 3.466972 4.348213 18 H 3.801535 4.681323 4.407118 3.326154 3.702286 19 O 5.298675 5.295097 4.153036 2.850764 2.155339 20 H 6.984642 7.388270 6.482801 5.135696 4.660512 21 H 6.159616 6.820830 6.211584 4.926104 4.788890 22 H 6.153517 6.831116 6.193098 4.909658 4.757729 11 12 13 14 15 11 H 0.000000 12 N 2.748194 0.000000 13 O 2.466052 1.208847 0.000000 14 O 3.933574 1.209655 2.175217 0.000000 15 H 2.555518 2.080893 2.724744 2.796383 0.000000 16 H 4.365115 2.766457 3.958088 2.474539 2.565930 17 H 4.987935 4.549391 5.565273 4.590330 4.020738 18 H 5.383604 5.948945 6.702762 6.303351 5.304865 19 O 4.609977 6.495464 6.719143 7.320616 5.869738 20 H 7.088104 8.637563 9.033233 9.275798 7.977630 21 H 7.005308 8.190414 8.789194 8.695634 7.307232 22 H 6.971706 7.979066 8.536411 8.419396 7.546319 16 17 18 19 20 16 H 0.000000 17 H 2.448852 0.000000 18 H 4.500545 2.222288 0.000000 19 O 6.328585 4.827178 3.164637 0.000000 20 H 7.867525 5.769849 3.565846 2.562393 0.000000 21 H 6.916482 4.654685 2.517956 3.114362 1.779831 22 H 6.902742 4.650161 2.527295 3.113177 1.779926 21 22 21 H 0.000000 22 H 1.769761 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 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 -4.602292 0.402322 -0.347324 2 6 0 -3.293080 -0.293660 -0.131001 3 7 0 -2.168486 0.638780 -0.036302 4 6 0 -0.869553 0.389882 0.145457 5 6 0 0.015436 1.529486 0.193442 6 6 0 1.337827 1.371442 0.361399 7 6 0 1.923012 0.031384 0.583458 8 6 0 0.994746 -1.108971 0.424800 9 6 0 -0.331216 -0.939748 0.257309 10 1 0 -0.995806 -1.784928 0.182326 11 1 0 1.420902 -2.103062 0.474188 12 7 0 3.245354 -0.177301 -0.243719 13 8 0 3.590847 -1.324900 -0.401719 14 8 0 3.809915 0.829692 -0.604967 15 1 0 2.321375 0.000392 1.612299 16 1 0 2.008221 2.220992 0.365356 17 1 0 -0.403918 2.521301 0.068234 18 1 0 -2.425193 1.616954 -0.119293 19 8 0 -3.116783 -1.470075 -0.036335 20 1 0 -5.389063 -0.344849 -0.405752 21 1 0 -4.814289 1.090170 0.476377 22 1 0 -4.581420 0.982117 -1.274666 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4104797 0.3618996 0.3248670 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 758.9759250605 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 405 RedAO= T EigKep= 1.10D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384840/Gau-11895.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000150 -0.000027 0.000042 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) = -645.273347048 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007241 0.000049390 0.000034622 2 6 -0.000306326 -0.000170936 -0.000097780 3 7 0.000255402 0.000060881 0.000154490 4 6 -0.000108297 0.000078884 -0.000139895 5 6 0.000068093 0.000020008 0.000093434 6 6 -0.000048176 -0.000009316 -0.000061661 7 6 -0.000026311 0.000034968 -0.000020805 8 6 0.000018206 0.000018611 -0.000013256 9 6 0.000004608 0.000008053 0.000065028 10 1 0.000022906 -0.000048237 0.000003547 11 1 -0.000017368 0.000017822 0.000012058 12 7 0.000015362 -0.000130709 0.000155011 13 8 0.000041168 0.000087340 -0.000086858 14 8 -0.000016227 -0.000012894 -0.000010811 15 1 -0.000014584 -0.000043959 -0.000019344 16 1 0.000004219 0.000021604 -0.000013585 17 1 0.000003051 -0.000020688 -0.000017574 18 1 0.000004097 -0.000002099 0.000007452 19 8 0.000093332 0.000052380 -0.000038764 20 1 -0.000004325 -0.000001501 -0.000008962 21 1 0.000001777 0.000000528 -0.000003039 22 1 0.000002151 -0.000010128 0.000006691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306326 RMS 0.000075252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246447 RMS 0.000036449 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 9 8 10 11 12 13 14 DE= -4.00D-06 DEPred=-3.83D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6416D-02 Trust test= 1.05D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 ITU= 1 1 -1 1 1 -1 0 1 1 -1 0 1 1 0 Eigenvalues --- 0.00196 0.00402 0.00547 0.01074 0.01461 Eigenvalues --- 0.01518 0.01576 0.01744 0.01798 0.02171 Eigenvalues --- 0.02422 0.02658 0.02840 0.03638 0.03948 Eigenvalues --- 0.05382 0.06869 0.07235 0.07418 0.07537 Eigenvalues --- 0.14730 0.15525 0.15909 0.15983 0.16003 Eigenvalues --- 0.16017 0.16147 0.16502 0.16669 0.18129 Eigenvalues --- 0.20100 0.21837 0.22795 0.23142 0.24512 Eigenvalues --- 0.24793 0.25020 0.25318 0.27836 0.30370 Eigenvalues --- 0.30594 0.31659 0.32178 0.32216 0.32283 Eigenvalues --- 0.33093 0.33230 0.33463 0.34534 0.34676 Eigenvalues --- 0.41641 0.44598 0.45643 0.51427 0.53904 Eigenvalues --- 0.58722 0.60536 0.91418 0.94846 1.00569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-1.11432532D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24776 0.11163 -0.18407 -0.32247 0.14715 Iteration 1 RMS(Cart)= 0.00154513 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83158 -0.00002 -0.00004 -0.00009 -0.00012 2.83146 R2 2.05337 0.00001 0.00013 -0.00011 0.00003 2.05340 R3 2.06712 0.00000 0.00006 -0.00007 -0.00000 2.06712 R4 2.06712 0.00001 0.00009 -0.00006 0.00003 2.06715 R5 2.76645 0.00025 0.00049 0.00039 0.00088 2.76733 R6 2.25503 -0.00011 -0.00010 -0.00010 -0.00020 2.25484 R7 2.52278 -0.00006 0.00009 -0.00042 -0.00033 2.52245 R8 1.91750 -0.00000 0.00007 -0.00006 0.00001 1.91751 R9 2.72816 0.00004 0.00048 -0.00017 0.00031 2.72847 R10 2.71900 0.00004 0.00052 -0.00020 0.00031 2.71931 R11 2.53668 -0.00005 -0.00032 0.00014 -0.00018 2.53649 R12 2.04862 0.00001 0.00006 -0.00003 0.00003 2.04865 R13 2.79495 0.00002 0.00030 -0.00021 0.00009 2.79504 R14 2.04508 0.00001 0.00007 -0.00004 0.00003 2.04511 R15 2.79479 -0.00003 0.00101 -0.00119 -0.00018 2.79461 R16 2.97376 0.00009 -0.00048 0.00123 0.00076 2.97451 R17 2.08570 -0.00004 -0.00014 -0.00012 -0.00026 2.08545 R18 2.54578 -0.00002 -0.00091 0.00077 -0.00013 2.54565 R19 2.04603 0.00001 0.00006 0.00000 0.00006 2.04609 R20 2.03673 -0.00000 -0.00004 0.00004 -0.00000 2.03672 R21 2.28439 -0.00012 0.00013 -0.00033 -0.00020 2.28419 R22 2.28592 -0.00002 0.00028 -0.00030 -0.00001 2.28591 A1 1.89760 0.00001 0.00013 -0.00005 0.00008 1.89768 A2 1.93125 0.00001 0.00007 -0.00002 0.00006 1.93130 A3 1.93041 -0.00002 -0.00018 0.00004 -0.00014 1.93027 A4 1.90981 -0.00000 0.00001 0.00001 0.00001 1.90982 A5 1.90996 -0.00000 -0.00003 -0.00001 -0.00004 1.90992 A6 1.88470 0.00001 -0.00001 0.00003 0.00003 1.88473 A7 1.96567 -0.00004 -0.00018 -0.00007 -0.00025 1.96542 A8 2.21235 0.00004 -0.00016 0.00048 0.00031 2.21266 A9 2.10516 0.00000 0.00036 -0.00041 -0.00006 2.10510 A10 2.26205 -0.00001 0.00076 -0.00083 -0.00006 2.26198 A11 1.99805 0.00001 -0.00063 0.00062 -0.00001 1.99804 A12 2.02308 -0.00000 -0.00013 0.00021 0.00007 2.02315 A13 2.04183 -0.00001 -0.00036 0.00037 0.00001 2.04184 A14 2.14947 0.00005 0.00076 -0.00048 0.00028 2.14975 A15 2.09154 -0.00004 -0.00041 0.00011 -0.00030 2.09123 A16 2.11194 0.00001 0.00031 -0.00025 0.00005 2.11199 A17 2.07285 -0.00002 -0.00037 0.00014 -0.00023 2.07262 A18 2.09815 0.00001 0.00008 0.00009 0.00017 2.09832 A19 2.11208 0.00002 0.00021 0.00000 0.00021 2.11229 A20 2.11564 -0.00003 -0.00019 -0.00011 -0.00030 2.11534 A21 2.05512 0.00001 -0.00001 0.00010 0.00009 2.05521 A22 2.01992 -0.00001 -0.00049 0.00035 -0.00013 2.01979 A23 1.95380 0.00004 0.00013 -0.00011 0.00002 1.95382 A24 1.88410 0.00000 -0.00025 0.00075 0.00050 1.88460 A25 1.94849 -0.00003 0.00031 -0.00087 -0.00056 1.94793 A26 1.88062 -0.00000 0.00016 0.00010 0.00026 1.88088 A27 1.75480 0.00000 0.00021 -0.00022 -0.00001 1.75479 A28 2.13443 0.00001 0.00044 -0.00022 0.00022 2.13464 A29 2.04430 -0.00001 -0.00018 0.00008 -0.00011 2.04420 A30 2.10413 -0.00000 -0.00027 0.00017 -0.00010 2.10403 A31 2.08749 0.00002 0.00012 -0.00003 0.00010 2.08758 A32 2.08122 -0.00000 -0.00013 0.00006 -0.00008 2.08114 A33 2.11421 -0.00002 0.00001 -0.00005 -0.00004 2.11417 A34 2.02057 -0.00007 0.00018 -0.00057 -0.00039 2.02018 A35 2.02502 0.00004 0.00030 -0.00020 0.00010 2.02512 A36 2.23682 0.00004 -0.00044 0.00074 0.00030 2.23712 D1 -3.13950 0.00001 0.00058 -0.00003 0.00055 -3.13895 D2 0.00099 -0.00001 0.00015 0.00007 0.00022 0.00121 D3 -1.04162 0.00001 0.00071 -0.00006 0.00065 -1.04097 D4 2.09887 -0.00000 0.00029 0.00004 0.00032 2.09919 D5 1.04613 0.00001 0.00063 -0.00001 0.00063 1.04676 D6 -2.09657 -0.00000 0.00021 0.00009 0.00030 -2.09626 D7 -3.13527 -0.00002 -0.00199 0.00072 -0.00127 -3.13654 D8 0.01023 -0.00001 -0.00016 0.00011 -0.00005 0.01018 D9 0.00735 -0.00000 -0.00159 0.00063 -0.00096 0.00639 D10 -3.13034 0.00000 0.00024 0.00002 0.00026 -3.13008 D11 3.13822 -0.00000 0.00120 -0.00068 0.00052 3.13873 D12 0.02502 0.00002 0.00153 -0.00031 0.00122 0.02624 D13 -0.00733 -0.00001 -0.00066 -0.00006 -0.00072 -0.00805 D14 -3.12053 0.00001 -0.00032 0.00031 -0.00002 -3.12054 D15 -3.13164 0.00002 -0.00074 0.00141 0.00067 -3.13097 D16 -0.01430 0.00000 -0.00020 0.00059 0.00039 -0.01390 D17 -0.01745 -0.00000 -0.00104 0.00104 0.00000 -0.01745 D18 3.09989 -0.00002 -0.00050 0.00023 -0.00027 3.09962 D19 3.12846 -0.00001 0.00015 -0.00075 -0.00061 3.12786 D20 0.01153 0.00000 0.00002 0.00016 0.00018 0.01171 D21 0.01604 0.00001 0.00049 -0.00038 0.00011 0.01615 D22 -3.10089 0.00003 0.00036 0.00053 0.00089 -3.10000 D23 -0.06421 0.00000 0.00172 -0.00121 0.00051 -0.06370 D24 3.10612 0.00000 0.00139 -0.00089 0.00050 3.10662 D25 3.10198 0.00001 0.00118 -0.00038 0.00080 3.10277 D26 -0.01088 0.00001 0.00085 -0.00006 0.00079 -0.01009 D27 0.13848 -0.00001 -0.00187 0.00080 -0.00107 0.13741 D28 2.39798 -0.00002 -0.00174 -0.00023 -0.00197 2.39601 D29 -1.96974 0.00001 -0.00156 -0.00014 -0.00170 -1.97144 D30 -3.03089 -0.00001 -0.00155 0.00048 -0.00107 -3.03196 D31 -0.77139 -0.00002 -0.00142 -0.00055 -0.00197 -0.77335 D32 1.14408 0.00001 -0.00125 -0.00045 -0.00170 1.14238 D33 -0.14162 0.00002 0.00132 -0.00012 0.00120 -0.14042 D34 3.02719 0.00001 0.00183 -0.00099 0.00085 3.02804 D35 -2.40370 -0.00001 0.00128 0.00054 0.00182 -2.40188 D36 0.76512 -0.00001 0.00179 -0.00033 0.00147 0.76658 D37 1.96847 0.00001 0.00081 0.00116 0.00196 1.97043 D38 -1.14590 0.00000 0.00131 0.00030 0.00161 -1.14429 D39 -2.81490 0.00000 -0.00245 -0.00100 -0.00345 -2.81835 D40 0.36565 -0.00000 -0.00337 -0.00047 -0.00383 0.36182 D41 -0.51872 -0.00000 -0.00273 -0.00138 -0.00411 -0.52282 D42 2.66184 -0.00001 -0.00365 -0.00084 -0.00449 2.65735 D43 1.47178 -0.00002 -0.00233 -0.00170 -0.00403 1.46775 D44 -1.63085 -0.00002 -0.00324 -0.00117 -0.00441 -1.63526 D45 0.06764 -0.00002 -0.00068 -0.00006 -0.00073 0.06691 D46 -3.09909 -0.00003 -0.00055 -0.00098 -0.00153 -3.10062 D47 -3.10208 -0.00001 -0.00120 0.00083 -0.00037 -3.10245 D48 0.01437 -0.00003 -0.00107 -0.00009 -0.00117 0.01320 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.009980 0.001800 NO RMS Displacement 0.001545 0.001200 NO Predicted change in Energy=-5.441594D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045488 -0.012876 -0.058500 2 6 0 -0.120498 -0.168794 1.422435 3 7 0 1.058659 0.271981 2.170630 4 6 0 1.277468 0.278437 3.487378 5 6 0 2.556372 0.775675 3.936649 6 6 0 2.866183 0.807011 5.242283 7 6 0 1.879554 0.408661 6.269673 8 6 0 0.625671 -0.186266 5.758974 9 6 0 0.323568 -0.212450 4.446448 10 1 0 -0.612609 -0.617217 4.098075 11 1 0 -0.065546 -0.584816 6.490900 12 7 0 2.527952 -0.482060 7.393867 13 8 0 1.755634 -1.127886 8.062817 14 8 0 3.729699 -0.402755 7.506859 15 1 0 1.613059 1.307078 6.852508 16 1 0 3.835686 1.149014 5.580373 17 1 0 3.277165 1.104584 3.196687 18 1 0 1.814135 0.627068 1.593750 19 8 0 -1.077889 -0.594907 1.993029 20 1 0 -0.861976 -0.354187 -0.549149 21 1 0 0.227805 1.033952 -0.318250 22 1 0 0.895441 -0.602241 -0.414617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498343 0.000000 3 N 2.465091 1.464408 0.000000 4 C 3.765088 2.533439 1.334821 0.000000 5 C 4.784095 3.791956 2.369742 1.443844 0.000000 6 C 6.060266 4.946079 3.603949 2.425509 1.342253 7 C 6.602064 5.275355 4.182667 2.849672 2.456782 8 C 5.848904 4.400300 3.643307 2.408513 2.823792 9 C 4.517932 3.056755 2.440160 1.438996 2.494333 10 H 4.251521 2.757227 2.701640 2.178884 3.465349 11 H 6.575263 5.085807 4.545622 3.401475 3.905072 12 N 7.868960 6.539910 5.478103 4.171657 3.679002 13 O 8.373986 6.966664 6.096169 4.810513 4.614107 14 O 8.423780 7.204094 6.005420 4.757487 3.938501 15 H 7.208438 5.888048 4.826880 3.534802 3.110380 16 H 6.892930 5.888673 4.484130 3.418043 2.116095 17 H 4.721090 4.039007 2.582207 2.183074 1.084098 18 H 2.503511 2.098940 1.014701 1.998845 2.462149 19 O 2.410292 1.193208 2.312548 2.922930 4.343272 20 H 1.086610 2.114546 3.387937 4.612048 5.751876 21 H 1.093873 2.144272 2.732296 4.019378 4.857273 22 H 1.093888 2.143541 2.733936 4.018346 4.857043 6 7 8 9 10 6 C 0.000000 7 C 1.479070 0.000000 8 C 2.504688 1.478842 0.000000 9 C 2.852638 2.476090 1.347099 0.000000 10 H 3.929329 3.461090 2.116044 1.077788 0.000000 11 H 3.477249 2.195302 1.082746 2.114202 2.454779 12 N 2.530893 1.574045 2.525677 3.690431 4.554518 13 O 3.596187 2.364678 2.733342 3.995868 4.646347 14 O 2.708782 2.368979 3.568888 4.583019 5.524621 15 H 2.100765 1.103571 2.097815 3.124240 4.030312 16 H 1.082224 2.202205 3.481246 3.933745 5.010401 17 H 2.107586 3.446863 3.906665 3.467019 4.348269 18 H 3.801443 4.681477 4.407158 3.326329 3.702563 19 O 5.298937 5.295593 4.153487 2.851249 2.155969 20 H 6.984857 7.388792 6.483340 5.136301 4.661336 21 H 6.158901 6.820556 6.211271 4.925955 4.789215 22 H 6.153887 6.831554 6.193467 4.910084 4.758027 11 12 13 14 15 11 H 0.000000 12 N 2.748116 0.000000 13 O 2.466282 1.208743 0.000000 14 O 3.933090 1.209649 2.175278 0.000000 15 H 2.554943 2.081133 2.722907 2.798547 0.000000 16 H 4.365185 2.767550 3.958967 2.475999 2.565811 17 H 4.987948 4.549184 5.565806 4.588512 4.021851 18 H 5.383673 5.948197 6.703142 6.300379 5.306353 19 O 4.610400 6.494912 6.719766 7.317934 5.871396 20 H 7.088708 8.637098 9.034183 9.272815 7.979356 21 H 7.005069 8.189366 8.789203 8.692509 7.308440 22 H 6.972085 7.978218 8.537162 8.415616 7.547952 16 17 18 19 20 16 H 0.000000 17 H 2.448648 0.000000 18 H 4.500251 2.222136 0.000000 19 O 6.328786 4.827377 3.164877 0.000000 20 H 7.867572 5.769904 3.566013 2.562661 0.000000 21 H 6.915476 4.653856 2.517487 3.114487 1.779850 22 H 6.903032 4.650525 2.527595 3.113012 1.779928 21 22 21 H 0.000000 22 H 1.769789 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 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 -4.601997 0.402257 -0.347713 2 6 0 -3.292964 -0.294053 -0.131802 3 7 0 -2.168085 0.638716 -0.036530 4 6 0 -0.869487 0.389833 0.146357 5 6 0 0.015569 1.529555 0.195284 6 6 0 1.337811 1.371523 0.363643 7 6 0 1.923376 0.031398 0.584612 8 6 0 0.995143 -1.108836 0.425784 9 6 0 -0.330709 -0.939835 0.257764 10 1 0 -0.994945 -1.785156 0.181277 11 1 0 1.421373 -2.102933 0.475160 12 7 0 3.244927 -0.177134 -0.244626 13 8 0 3.591842 -1.324564 -0.399913 14 8 0 3.806834 0.829843 -0.610015 15 1 0 2.323022 -0.000417 1.612785 16 1 0 2.007850 2.221365 0.368705 17 1 0 -0.403948 2.521329 0.070154 18 1 0 -2.424875 1.616917 -0.119001 19 8 0 -3.116560 -1.470376 -0.037507 20 1 0 -5.389037 -0.344659 -0.406066 21 1 0 -4.813632 1.090138 0.476052 22 1 0 -4.581082 0.982067 -1.275061 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4086061 0.3619561 0.3249430 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 758.9704067657 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 405 RedAO= T EigKep= 1.10D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384840/Gau-11895.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000019 -0.000024 -0.000044 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) = -645.273347729 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005930 0.000019838 0.000006523 2 6 -0.000146533 -0.000056331 -0.000049152 3 7 0.000084544 0.000045810 0.000029422 4 6 -0.000007317 -0.000015319 0.000067760 5 6 -0.000030542 -0.000002457 -0.000023798 6 6 -0.000006562 0.000012132 0.000036998 7 6 0.000044003 0.000038841 -0.000033699 8 6 -0.000032577 -0.000016623 0.000031421 9 6 0.000032810 0.000005021 -0.000088671 10 1 -0.000003783 -0.000002227 0.000006572 11 1 0.000003398 0.000001348 -0.000004677 12 7 0.000030782 -0.000037573 -0.000009082 13 8 0.000023036 0.000032416 0.000003491 14 8 -0.000044519 -0.000020412 0.000018272 15 1 -0.000012438 0.000002577 0.000005194 16 1 0.000002719 -0.000008976 -0.000005744 17 1 -0.000001226 0.000005528 0.000003957 18 1 0.000004361 -0.000011112 0.000006125 19 8 0.000052431 0.000013453 -0.000001549 20 1 0.000001770 -0.000000617 -0.000002685 21 1 0.000002062 -0.000002207 0.000001809 22 1 -0.000002349 -0.000003111 0.000001515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146533 RMS 0.000032991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102282 RMS 0.000017346 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 9 8 10 11 12 13 14 15 DE= -6.81D-07 DEPred=-5.44D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.21D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 -1 1 1 -1 0 1 1 -1 0 1 1 0 Eigenvalues --- 0.00120 0.00450 0.00544 0.01085 0.01451 Eigenvalues --- 0.01517 0.01623 0.01739 0.01817 0.02185 Eigenvalues --- 0.02415 0.02766 0.02932 0.03671 0.03960 Eigenvalues --- 0.05446 0.06859 0.07235 0.07409 0.07753 Eigenvalues --- 0.14959 0.15256 0.15800 0.15990 0.16004 Eigenvalues --- 0.16018 0.16149 0.16497 0.16801 0.17300 Eigenvalues --- 0.20549 0.21840 0.22796 0.23005 0.24152 Eigenvalues --- 0.24756 0.25029 0.25130 0.28514 0.30449 Eigenvalues --- 0.30639 0.31937 0.32178 0.32214 0.32319 Eigenvalues --- 0.33119 0.33237 0.33488 0.34672 0.35567 Eigenvalues --- 0.40563 0.44583 0.45634 0.50621 0.54041 Eigenvalues --- 0.59224 0.62087 0.90910 0.94830 1.00043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 RFO step: Lambda=-5.43148089D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.63318 -0.35279 -0.04136 -0.08793 -0.16449 RFO-DIIS coefs: 0.01338 Iteration 1 RMS(Cart)= 0.00177042 RMS(Int)= 0.00000462 Iteration 2 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83146 -0.00001 -0.00008 0.00000 -0.00008 2.83138 R2 2.05340 0.00000 0.00005 -0.00003 0.00002 2.05341 R3 2.06712 -0.00000 0.00002 -0.00003 -0.00001 2.06711 R4 2.06715 -0.00000 0.00006 -0.00004 0.00002 2.06717 R5 2.76733 0.00010 0.00070 -0.00007 0.00063 2.76796 R6 2.25484 -0.00005 -0.00016 0.00002 -0.00014 2.25470 R7 2.52245 0.00001 -0.00036 0.00023 -0.00013 2.52231 R8 1.91751 -0.00000 0.00005 -0.00005 -0.00000 1.91751 R9 2.72847 -0.00002 0.00055 -0.00039 0.00016 2.72863 R10 2.71931 -0.00006 0.00054 -0.00045 0.00009 2.71940 R11 2.53649 0.00002 -0.00031 0.00022 -0.00010 2.53639 R12 2.04865 -0.00000 0.00004 -0.00002 0.00001 2.04866 R13 2.79504 -0.00002 0.00039 -0.00035 0.00004 2.79508 R14 2.04511 -0.00000 0.00002 -0.00002 0.00001 2.04512 R15 2.79461 0.00003 0.00037 -0.00023 0.00014 2.79474 R16 2.97451 0.00003 -0.00091 0.00096 0.00006 2.97457 R17 2.08545 0.00001 -0.00021 0.00012 -0.00009 2.08536 R18 2.54565 0.00003 -0.00019 0.00017 -0.00002 2.54563 R19 2.04609 -0.00001 0.00007 -0.00005 0.00002 2.04611 R20 2.03672 0.00000 0.00001 -0.00001 -0.00000 2.03672 R21 2.28419 -0.00003 0.00007 -0.00015 -0.00008 2.28411 R22 2.28591 -0.00004 0.00027 -0.00027 0.00000 2.28591 A1 1.89768 0.00000 0.00006 0.00001 0.00007 1.89775 A2 1.93130 -0.00000 0.00015 -0.00010 0.00005 1.93135 A3 1.93027 -0.00000 -0.00019 0.00007 -0.00012 1.93015 A4 1.90982 0.00000 0.00003 0.00000 0.00004 1.90986 A5 1.90992 -0.00000 -0.00006 -0.00000 -0.00006 1.90987 A6 1.88473 0.00000 -0.00000 0.00003 0.00002 1.88475 A7 1.96542 -0.00001 -0.00017 0.00002 -0.00016 1.96526 A8 2.21266 0.00003 0.00020 0.00005 0.00025 2.21292 A9 2.10510 -0.00002 -0.00002 -0.00007 -0.00009 2.10501 A10 2.26198 -0.00003 0.00006 -0.00017 -0.00011 2.26187 A11 1.99804 0.00002 -0.00022 0.00027 0.00005 1.99809 A12 2.02315 0.00001 0.00016 -0.00010 0.00006 2.02321 A13 2.04184 0.00001 0.00000 0.00001 0.00002 2.04185 A14 2.14975 -0.00002 0.00038 -0.00027 0.00011 2.14986 A15 2.09123 0.00002 -0.00040 0.00027 -0.00013 2.09111 A16 2.11199 0.00001 0.00017 -0.00010 0.00007 2.11206 A17 2.07262 0.00000 -0.00035 0.00022 -0.00013 2.07249 A18 2.09832 -0.00001 0.00018 -0.00012 0.00006 2.09838 A19 2.11229 -0.00001 0.00033 -0.00024 0.00009 2.11237 A20 2.11534 -0.00000 -0.00031 0.00014 -0.00017 2.11517 A21 2.05521 0.00001 -0.00002 0.00010 0.00008 2.05529 A22 2.01979 0.00000 -0.00045 0.00032 -0.00013 2.01966 A23 1.95382 0.00002 0.00020 -0.00002 0.00018 1.95400 A24 1.88460 -0.00000 0.00009 0.00012 0.00020 1.88481 A25 1.94793 -0.00002 -0.00029 -0.00012 -0.00042 1.94752 A26 1.88088 0.00000 0.00003 0.00004 0.00007 1.88096 A27 1.75479 0.00000 0.00059 -0.00044 0.00015 1.75494 A28 2.13464 -0.00001 0.00036 -0.00027 0.00010 2.13474 A29 2.04420 0.00001 -0.00029 0.00023 -0.00007 2.04413 A30 2.10403 0.00000 -0.00007 0.00004 -0.00003 2.10400 A31 2.08758 -0.00000 0.00006 -0.00003 0.00002 2.08761 A32 2.08114 0.00001 -0.00016 0.00019 0.00003 2.08117 A33 2.11417 -0.00001 0.00009 -0.00014 -0.00005 2.11412 A34 2.02018 -0.00001 -0.00011 -0.00012 -0.00023 2.01995 A35 2.02512 0.00004 0.00036 -0.00010 0.00025 2.02537 A36 2.23712 -0.00003 -0.00020 0.00018 -0.00002 2.23711 D1 -3.13895 -0.00000 0.00088 -0.00026 0.00061 -3.13834 D2 0.00121 -0.00000 0.00047 0.00000 0.00047 0.00168 D3 -1.04097 0.00000 0.00105 -0.00032 0.00073 -1.04024 D4 2.09919 0.00000 0.00065 -0.00005 0.00059 2.09978 D5 1.04676 0.00000 0.00102 -0.00031 0.00071 1.04747 D6 -2.09626 0.00000 0.00062 -0.00005 0.00058 -2.09569 D7 -3.13654 -0.00001 -0.00272 0.00144 -0.00128 -3.13782 D8 0.01018 -0.00001 -0.00068 0.00013 -0.00055 0.00963 D9 0.00639 -0.00001 -0.00234 0.00119 -0.00115 0.00524 D10 -3.13008 -0.00001 -0.00031 -0.00011 -0.00042 -3.13050 D11 3.13873 0.00000 0.00114 -0.00045 0.00069 3.13943 D12 0.02624 0.00000 0.00188 -0.00107 0.00081 0.02705 D13 -0.00805 0.00001 -0.00092 0.00088 -0.00004 -0.00809 D14 -3.12054 0.00000 -0.00018 0.00025 0.00007 -3.12047 D15 -3.13097 0.00000 -0.00051 0.00043 -0.00007 -3.13104 D16 -0.01390 -0.00000 -0.00019 0.00008 -0.00012 -0.01402 D17 -0.01745 0.00000 -0.00121 0.00103 -0.00018 -0.01763 D18 3.09962 0.00000 -0.00090 0.00067 -0.00023 3.09939 D19 3.12786 0.00001 -0.00012 0.00027 0.00015 3.12801 D20 0.01171 0.00000 0.00041 -0.00026 0.00014 0.01185 D21 0.01615 0.00000 0.00064 -0.00037 0.00027 0.01642 D22 -3.10000 -0.00000 0.00116 -0.00090 0.00026 -3.09974 D23 -0.06370 -0.00001 0.00132 -0.00123 0.00009 -0.06361 D24 3.10662 -0.00001 0.00134 -0.00117 0.00016 3.10678 D25 3.10277 -0.00000 0.00101 -0.00087 0.00014 3.10291 D26 -0.01009 -0.00001 0.00102 -0.00081 0.00021 -0.00988 D27 0.13741 0.00000 -0.00091 0.00082 -0.00009 0.13731 D28 2.39601 -0.00001 -0.00155 0.00091 -0.00064 2.39537 D29 -1.97144 0.00000 -0.00071 0.00046 -0.00025 -1.97170 D30 -3.03196 0.00000 -0.00093 0.00076 -0.00017 -3.03213 D31 -0.77335 -0.00001 -0.00157 0.00086 -0.00071 -0.77407 D32 1.14238 0.00000 -0.00073 0.00040 -0.00033 1.14205 D33 -0.14042 0.00000 0.00035 -0.00016 0.00019 -0.14024 D34 3.02804 0.00000 0.00031 -0.00024 0.00008 3.02811 D35 -2.40188 -0.00001 0.00074 -0.00031 0.00044 -2.40144 D36 0.76658 -0.00001 0.00071 -0.00039 0.00033 0.76691 D37 1.97043 0.00000 0.00018 0.00024 0.00042 1.97085 D38 -1.14429 0.00000 0.00014 0.00016 0.00031 -1.14399 D39 -2.81835 -0.00002 -0.00435 -0.00140 -0.00575 -2.82410 D40 0.36182 0.00000 -0.00545 -0.00042 -0.00588 0.35594 D41 -0.52282 -0.00002 -0.00506 -0.00108 -0.00614 -0.52896 D42 2.65735 0.00000 -0.00616 -0.00010 -0.00627 2.65108 D43 1.46775 -0.00002 -0.00484 -0.00130 -0.00613 1.46161 D44 -1.63526 -0.00000 -0.00594 -0.00032 -0.00626 -1.64153 D45 0.06691 -0.00001 -0.00022 -0.00005 -0.00027 0.06664 D46 -3.10062 -0.00000 -0.00076 0.00050 -0.00026 -3.10088 D47 -3.10245 -0.00001 -0.00019 0.00003 -0.00016 -3.10261 D48 0.01320 0.00000 -0.00073 0.00058 -0.00015 0.01306 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.009433 0.001800 NO RMS Displacement 0.001770 0.001200 NO Predicted change in Energy=-2.582671D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045337 -0.012314 -0.058560 2 6 0 -0.120361 -0.169464 1.422236 3 7 0 1.059122 0.271314 2.170573 4 6 0 1.277673 0.278046 3.487293 5 6 0 2.556361 0.775890 3.936778 6 6 0 2.865935 0.807636 5.242405 7 6 0 1.879399 0.409048 6.269825 8 6 0 0.625791 -0.186491 5.758953 9 6 0 0.323916 -0.213201 4.446395 10 1 0 -0.611971 -0.618647 4.098032 11 1 0 -0.065381 -0.585165 6.490870 12 7 0 2.527686 -0.481902 7.393944 13 8 0 1.754646 -1.122894 8.066620 14 8 0 3.730117 -0.407666 7.503062 15 1 0 1.612500 1.307259 6.852702 16 1 0 3.835253 1.150263 5.580413 17 1 0 3.277125 1.104856 3.196802 18 1 0 1.814513 0.626652 1.593739 19 8 0 -1.077359 -0.596195 1.992873 20 1 0 -0.862291 -0.352978 -0.549378 21 1 0 0.227966 1.034658 -0.317490 22 1 0 0.895043 -0.601700 -0.415264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498302 0.000000 3 N 2.465206 1.464743 0.000000 4 C 3.765107 2.533619 1.334752 0.000000 5 C 4.784269 3.792288 2.369768 1.443928 0.000000 6 C 6.060390 4.946350 3.603938 2.425585 1.342202 7 C 6.602256 5.275684 4.182786 2.849863 2.456819 8 C 5.848994 4.400471 3.643327 2.408565 2.823756 9 C 4.518029 3.056932 2.440215 1.439046 2.494358 10 H 4.251700 2.757414 2.701792 2.178948 3.465409 11 H 6.575367 5.085949 4.545660 3.401529 3.905046 12 N 7.869078 6.539960 5.477922 4.171568 3.678976 13 O 8.376973 6.969399 6.098438 4.812523 4.615596 14 O 8.420929 7.201345 6.002556 4.755112 3.936609 15 H 7.208524 5.888419 4.827188 3.535161 3.110601 16 H 6.892972 5.888887 4.484023 3.418059 2.115953 17 H 4.721219 4.039293 2.582146 2.183074 1.084105 18 H 2.503668 2.099274 1.014701 1.998818 2.462203 19 O 2.410340 1.193135 2.312725 2.922971 4.343420 20 H 1.086620 2.114569 3.388171 4.612196 5.752140 21 H 1.093868 2.144268 2.732027 4.018796 4.856663 22 H 1.093898 2.143427 2.734159 4.018744 4.857777 6 7 8 9 10 6 C 0.000000 7 C 1.479094 0.000000 8 C 2.504667 1.478915 0.000000 9 C 2.852648 2.476210 1.347090 0.000000 10 H 3.929339 3.461180 2.116004 1.077788 0.000000 11 H 3.477237 2.195334 1.082757 2.114187 2.454700 12 N 2.531095 1.574075 2.525405 3.690102 4.554030 13 O 3.596957 2.364505 2.734317 3.997569 4.648100 14 O 2.708199 2.369188 3.567587 4.580746 5.521999 15 H 2.100899 1.103523 2.097896 3.124509 4.030582 16 H 1.082229 2.202283 3.481297 3.933766 5.010418 17 H 2.107584 3.446920 3.906631 3.467017 4.348304 18 H 3.801448 4.681597 4.407184 3.326392 3.702713 19 O 5.299035 5.295777 4.153545 2.851320 2.156104 20 H 6.985088 7.389119 6.483606 5.136573 4.661723 21 H 6.158153 6.819922 6.210687 4.925542 4.789128 22 H 6.154662 6.832348 6.194017 4.910483 4.758279 11 12 13 14 15 11 H 0.000000 12 N 2.747764 0.000000 13 O 2.466706 1.208700 0.000000 14 O 3.932155 1.209651 2.175232 0.000000 15 H 2.554892 2.081251 2.720192 2.801470 0.000000 16 H 4.365271 2.768138 3.959469 2.476848 2.565930 17 H 4.987926 4.549227 5.567400 4.586589 4.022132 18 H 5.383716 5.948100 6.705423 6.297575 5.306669 19 O 4.610444 6.494689 6.722207 7.315022 5.871662 20 H 7.089010 8.637415 9.037509 9.270113 7.979459 21 H 7.004544 8.188705 8.790852 8.689442 7.307729 22 H 6.972616 7.978948 8.541248 8.412799 7.548655 16 17 18 19 20 16 H 0.000000 17 H 2.448504 0.000000 18 H 4.500126 2.222099 0.000000 19 O 6.328847 4.827478 3.165057 0.000000 20 H 7.867719 5.770088 3.566218 2.562899 0.000000 21 H 6.914560 4.653230 2.517220 3.114695 1.779878 22 H 6.903792 4.651201 2.527917 3.112799 1.779908 21 22 21 H 0.000000 22 H 1.769808 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 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 -4.602219 0.402086 -0.346343 2 6 0 -3.293049 -0.294442 -0.132258 3 7 0 -2.168019 0.638631 -0.036571 4 6 0 -0.869511 0.389698 0.146375 5 6 0 0.015500 1.529504 0.196641 6 6 0 1.337664 1.371503 0.365235 7 6 0 1.923487 0.031271 0.585026 8 6 0 0.995350 -1.108946 0.424844 9 6 0 -0.330459 -0.940021 0.256488 10 1 0 -0.994450 -1.785423 0.178787 11 1 0 1.421720 -2.103035 0.473398 12 7 0 3.244885 -0.176720 -0.244648 13 8 0 3.594895 -1.323777 -0.395342 14 8 0 3.803525 0.830253 -0.615032 15 1 0 2.323123 -0.001610 1.613118 16 1 0 2.007426 2.221562 0.371409 17 1 0 -0.404177 2.521313 0.072259 18 1 0 -2.424938 1.616876 -0.118110 19 8 0 -3.116275 -1.470753 -0.039450 20 1 0 -5.389417 -0.344693 -0.404501 21 1 0 -4.812992 1.089454 0.478065 22 1 0 -4.582095 0.982485 -1.273353 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4081927 0.3619582 0.3249534 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 758.9628818892 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 405 RedAO= T EigKep= 1.10D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384840/Gau-11895.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000071 -0.000013 -0.000079 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) = -645.273348067 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004303 -0.000000222 -0.000008781 2 6 -0.000014656 0.000014444 -0.000010216 3 7 -0.000021497 0.000018713 -0.000024932 4 6 0.000031452 -0.000035561 0.000133806 5 6 -0.000065439 -0.000018963 -0.000080701 6 6 0.000012313 0.000020697 0.000076111 7 6 0.000035721 0.000015009 -0.000072302 8 6 -0.000020721 -0.000012007 0.000050937 9 6 0.000041426 0.000021087 -0.000116044 10 1 -0.000004366 0.000001463 0.000006046 11 1 0.000009609 -0.000000172 -0.000000470 12 7 0.000046982 -0.000005972 -0.000036225 13 8 -0.000021839 0.000005390 0.000023316 14 8 -0.000027702 -0.000012885 0.000013312 15 1 -0.000015506 0.000010854 0.000014985 16 1 -0.000001115 -0.000016376 -0.000003198 17 1 -0.000002402 0.000014851 0.000012609 18 1 0.000001216 -0.000009384 0.000003743 19 8 0.000009813 -0.000009746 0.000012408 20 1 0.000004401 0.000000519 0.000002776 21 1 0.000001778 -0.000003537 0.000003795 22 1 -0.000003772 0.000001796 -0.000000973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133806 RMS 0.000033236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083913 RMS 0.000016115 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 9 8 10 11 12 13 14 15 16 DE= -3.38D-07 DEPred=-2.58D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.52D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 -1 1 1 -1 0 1 1 -1 0 1 1 0 Eigenvalues --- 0.00061 0.00440 0.00544 0.01095 0.01463 Eigenvalues --- 0.01520 0.01630 0.01728 0.01829 0.02189 Eigenvalues --- 0.02417 0.02734 0.02954 0.03714 0.03991 Eigenvalues --- 0.05427 0.06835 0.07235 0.07414 0.07601 Eigenvalues --- 0.14734 0.15351 0.15745 0.15995 0.16005 Eigenvalues --- 0.16036 0.16205 0.16493 0.16738 0.17017 Eigenvalues --- 0.20947 0.21843 0.22811 0.23845 0.23943 Eigenvalues --- 0.24798 0.25076 0.25301 0.29213 0.30419 Eigenvalues --- 0.30729 0.31975 0.32177 0.32215 0.32317 Eigenvalues --- 0.33114 0.33235 0.33479 0.34689 0.38435 Eigenvalues --- 0.42612 0.44555 0.45439 0.49793 0.54327 Eigenvalues --- 0.59749 0.62260 0.91221 0.96169 1.00372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 RFO step: Lambda=-5.34207285D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.68892 -2.00000 0.17493 0.07192 0.02731 RFO-DIIS coefs: 0.04056 -0.00363 Iteration 1 RMS(Cart)= 0.00359449 RMS(Int)= 0.00001938 Iteration 2 RMS(Cart)= 0.00002022 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83138 0.00000 -0.00009 0.00001 -0.00008 2.83130 R2 2.05341 -0.00000 0.00002 -0.00000 0.00001 2.05343 R3 2.06711 -0.00000 -0.00002 -0.00001 -0.00003 2.06709 R4 2.06717 -0.00000 0.00001 0.00000 0.00002 2.06719 R5 2.76796 -0.00000 0.00071 0.00002 0.00073 2.76870 R6 2.25470 0.00000 -0.00016 0.00000 -0.00015 2.25454 R7 2.52231 0.00002 -0.00008 0.00007 -0.00002 2.52230 R8 1.91751 -0.00000 -0.00001 -0.00000 -0.00001 1.91749 R9 2.72863 -0.00005 0.00005 -0.00002 0.00003 2.72866 R10 2.71940 -0.00008 -0.00005 -0.00008 -0.00013 2.71927 R11 2.53639 0.00004 -0.00003 0.00001 -0.00002 2.53638 R12 2.04866 -0.00001 0.00001 -0.00001 0.00000 2.04866 R13 2.79508 -0.00003 -0.00005 -0.00000 -0.00005 2.79503 R14 2.04512 -0.00001 0.00000 -0.00002 -0.00001 2.04510 R15 2.79474 0.00000 0.00015 -0.00003 0.00013 2.79487 R16 2.97457 0.00001 0.00006 -0.00023 -0.00017 2.97440 R17 2.08536 0.00002 -0.00002 0.00002 -0.00001 2.08535 R18 2.54563 0.00003 0.00006 -0.00004 0.00003 2.54566 R19 2.04611 -0.00001 0.00000 0.00003 0.00003 2.04614 R20 2.03672 0.00000 -0.00000 0.00000 0.00000 2.03672 R21 2.28411 0.00002 -0.00011 0.00007 -0.00004 2.28408 R22 2.28591 -0.00003 -0.00005 0.00006 0.00001 2.28592 A1 1.89775 -0.00000 0.00008 -0.00001 0.00008 1.89783 A2 1.93135 -0.00000 0.00003 0.00003 0.00006 1.93142 A3 1.93015 0.00000 -0.00012 -0.00003 -0.00016 1.92999 A4 1.90986 0.00000 0.00006 0.00003 0.00009 1.90994 A5 1.90987 -0.00000 -0.00008 -0.00002 -0.00010 1.90977 A6 1.88475 0.00000 0.00003 -0.00000 0.00003 1.88478 A7 1.96526 0.00000 -0.00017 -0.00001 -0.00019 1.96508 A8 2.21292 0.00001 0.00031 0.00000 0.00032 2.21324 A9 2.10501 -0.00002 -0.00015 0.00001 -0.00014 2.10487 A10 2.26187 -0.00001 -0.00019 0.00007 -0.00011 2.26176 A11 1.99809 0.00001 0.00014 -0.00007 0.00007 1.99816 A12 2.02321 0.00000 0.00004 -0.00000 0.00004 2.02325 A13 2.04185 0.00000 0.00002 -0.00003 -0.00000 2.04185 A14 2.14986 -0.00004 0.00002 -0.00002 0.00001 2.14986 A15 2.09111 0.00004 -0.00005 0.00005 0.00000 2.09111 A16 2.11206 -0.00000 0.00006 -0.00001 0.00005 2.11211 A17 2.07249 0.00001 -0.00008 0.00004 -0.00004 2.07244 A18 2.09838 -0.00001 0.00002 -0.00003 -0.00001 2.09837 A19 2.11237 -0.00002 0.00001 -0.00006 -0.00005 2.11232 A20 2.11517 0.00001 -0.00013 -0.00002 -0.00015 2.11502 A21 2.05529 0.00001 0.00012 0.00008 0.00021 2.05550 A22 2.01966 0.00002 -0.00006 0.00005 -0.00000 2.01966 A23 1.95400 0.00002 0.00036 0.00032 0.00067 1.95467 A24 1.88481 -0.00001 0.00011 0.00011 0.00022 1.88502 A25 1.94752 -0.00004 -0.00043 -0.00047 -0.00090 1.94662 A26 1.88096 -0.00000 -0.00007 -0.00009 -0.00016 1.88080 A27 1.75494 0.00000 0.00011 0.00010 0.00021 1.75516 A28 2.13474 -0.00002 0.00002 -0.00001 0.00000 2.13474 A29 2.04413 0.00000 -0.00003 -0.00011 -0.00014 2.04400 A30 2.10400 0.00001 0.00002 0.00012 0.00014 2.10414 A31 2.08761 -0.00001 0.00001 -0.00002 -0.00001 2.08760 A32 2.08117 0.00001 0.00009 0.00006 0.00015 2.08132 A33 2.11412 -0.00000 -0.00010 -0.00005 -0.00014 2.11398 A34 2.01995 -0.00002 -0.00028 -0.00036 -0.00064 2.01931 A35 2.02537 0.00003 0.00033 0.00025 0.00058 2.02595 A36 2.23711 -0.00001 -0.00006 0.00012 0.00006 2.23717 D1 -3.13834 -0.00000 0.00065 0.00031 0.00096 -3.13738 D2 0.00168 0.00000 0.00074 0.00033 0.00107 0.00276 D3 -1.04024 -0.00000 0.00079 0.00036 0.00116 -1.03908 D4 2.09978 0.00000 0.00088 0.00038 0.00127 2.10105 D5 1.04747 -0.00000 0.00077 0.00036 0.00113 1.04861 D6 -2.09569 0.00000 0.00086 0.00038 0.00124 -2.09445 D7 -3.13782 0.00000 -0.00113 -0.00031 -0.00144 -3.13926 D8 0.00963 -0.00000 -0.00085 -0.00030 -0.00115 0.00848 D9 0.00524 -0.00000 -0.00122 -0.00032 -0.00154 0.00369 D10 -3.13050 -0.00001 -0.00093 -0.00032 -0.00125 -3.13175 D11 3.13943 0.00000 0.00046 0.00001 0.00047 3.13990 D12 0.02705 -0.00001 0.00046 -0.00018 0.00028 0.02733 D13 -0.00809 0.00001 0.00018 0.00001 0.00018 -0.00791 D14 -3.12047 -0.00000 0.00017 -0.00018 -0.00001 -3.12048 D15 -3.13104 0.00000 0.00004 -0.00021 -0.00016 -3.13120 D16 -0.01402 -0.00000 -0.00020 -0.00001 -0.00021 -0.01423 D17 -0.01763 0.00001 0.00005 -0.00003 0.00003 -0.01760 D18 3.09939 0.00001 -0.00019 0.00017 -0.00002 3.09937 D19 3.12801 0.00001 0.00044 0.00021 0.00065 3.12866 D20 0.01185 0.00000 0.00025 0.00028 0.00053 0.01238 D21 0.01642 0.00000 0.00043 0.00002 0.00045 0.01687 D22 -3.09974 -0.00001 0.00024 0.00009 0.00033 -3.09941 D23 -0.06361 -0.00001 -0.00041 0.00004 -0.00037 -0.06398 D24 3.10678 -0.00001 -0.00030 0.00001 -0.00030 3.10649 D25 3.10291 -0.00001 -0.00016 -0.00017 -0.00032 3.10259 D26 -0.00988 -0.00001 -0.00005 -0.00020 -0.00025 -0.01013 D27 0.13731 0.00001 0.00028 -0.00003 0.00025 0.13756 D28 2.39537 -0.00001 -0.00005 -0.00037 -0.00041 2.39496 D29 -1.97170 -0.00000 0.00032 -0.00004 0.00029 -1.97141 D30 -3.03213 0.00001 0.00018 -0.00000 0.00017 -3.03195 D31 -0.77407 -0.00001 -0.00015 -0.00034 -0.00049 -0.77455 D32 1.14205 0.00000 0.00022 -0.00001 0.00021 1.14226 D33 -0.14024 0.00000 0.00022 0.00002 0.00024 -0.14000 D34 3.02811 0.00000 -0.00003 0.00005 0.00001 3.02813 D35 -2.40144 -0.00001 0.00016 -0.00003 0.00013 -2.40131 D36 0.76691 -0.00001 -0.00009 -0.00000 -0.00009 0.76682 D37 1.97085 0.00001 0.00027 0.00013 0.00040 1.97125 D38 -1.14399 0.00000 0.00002 0.00016 0.00018 -1.14381 D39 -2.82410 -0.00002 -0.00821 -0.00388 -0.01209 -2.83619 D40 0.35594 -0.00000 -0.00804 -0.00419 -0.01223 0.34371 D41 -0.52896 -0.00001 -0.00835 -0.00395 -0.01230 -0.54126 D42 2.65108 0.00001 -0.00818 -0.00426 -0.01244 2.63864 D43 1.46161 -0.00002 -0.00853 -0.00418 -0.01271 1.44890 D44 -1.64153 -0.00000 -0.00836 -0.00449 -0.01286 -1.65438 D45 0.06664 -0.00001 -0.00056 -0.00002 -0.00058 0.06606 D46 -3.10088 0.00000 -0.00035 -0.00009 -0.00045 -3.10133 D47 -3.10261 -0.00001 -0.00030 -0.00005 -0.00035 -3.10296 D48 0.01306 0.00000 -0.00010 -0.00012 -0.00022 0.01284 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.020229 0.001800 NO RMS Displacement 0.003595 0.001200 NO Predicted change in Energy=-2.456499D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045075 -0.011390 -0.058588 2 6 0 -0.119973 -0.170621 1.422017 3 7 0 1.059651 0.270791 2.170518 4 6 0 1.278120 0.277503 3.487243 5 6 0 2.556336 0.776467 3.936883 6 6 0 2.865800 0.808483 5.242520 7 6 0 1.879366 0.409454 6.269826 8 6 0 0.626211 -0.187095 5.758829 9 6 0 0.324720 -0.214553 4.446184 10 1 0 -0.610687 -0.621122 4.097843 11 1 0 -0.064747 -0.586034 6.490826 12 7 0 2.526878 -0.481593 7.394186 13 8 0 1.751942 -1.112189 8.074432 14 8 0 3.730576 -0.417950 7.495838 15 1 0 1.611554 1.307486 6.852553 16 1 0 3.834930 1.151731 5.580411 17 1 0 3.276880 1.106033 3.196958 18 1 0 1.814780 0.626767 1.593747 19 8 0 -1.076002 -0.599237 1.992694 20 1 0 -0.862644 -0.351577 -0.549583 21 1 0 0.227543 1.035923 -0.316188 22 1 0 0.894708 -0.600272 -0.416325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498261 0.000000 3 N 2.465341 1.465132 0.000000 4 C 3.765206 2.533897 1.334743 0.000000 5 C 4.784448 3.792645 2.369772 1.443945 0.000000 6 C 6.060563 4.946688 3.603953 2.425626 1.342192 7 C 6.602315 5.275898 4.182761 2.849856 2.456747 8 C 5.849011 4.400568 3.643282 2.408514 2.823706 9 C 4.518013 3.057003 2.440151 1.438978 2.494317 10 H 4.251790 2.757499 2.701874 2.178980 3.465429 11 H 6.575492 5.086103 4.545710 3.401544 3.905010 12 N 7.869199 6.539826 5.477732 4.171311 3.679202 13 O 8.382790 6.974614 6.103122 4.816436 4.618807 14 O 8.415317 7.195776 5.997269 4.750477 3.933399 15 H 7.208131 5.888438 4.827089 3.535160 3.110582 16 H 6.893052 5.889153 4.483927 3.418027 2.115848 17 H 4.721417 4.039662 2.582114 2.183064 1.084106 18 H 2.503859 2.099664 1.014694 1.998829 2.462236 19 O 2.410422 1.193053 2.312917 2.923053 4.343537 20 H 1.086627 2.114595 3.388438 4.612437 5.752416 21 H 1.093854 2.144265 2.731582 4.018084 4.855843 22 H 1.093908 2.143287 2.734541 4.019370 4.858687 6 7 8 9 10 6 C 0.000000 7 C 1.479065 0.000000 8 C 2.504697 1.478981 0.000000 9 C 2.852690 2.476284 1.347104 0.000000 10 H 3.929379 3.461208 2.115932 1.077788 0.000000 11 H 3.477218 2.195316 1.082772 2.114295 2.454719 12 N 2.531567 1.573983 2.524611 3.689381 4.552984 13 O 3.598526 2.363945 2.735889 4.000862 4.651496 14 O 2.707290 2.369532 3.564768 4.576201 5.516721 15 H 2.101034 1.103519 2.097834 3.124605 4.030671 16 H 1.082222 2.202385 3.481403 3.933800 5.010443 17 H 2.107569 3.446851 3.906585 3.466952 4.348314 18 H 3.801474 4.681572 4.407150 3.326333 3.702786 19 O 5.299136 5.295802 4.153452 2.851248 2.156073 20 H 6.985377 7.389326 6.483811 5.136759 4.662050 21 H 6.157220 6.818839 6.209713 4.924766 4.788747 22 H 6.155674 6.833280 6.194783 4.910973 4.758610 11 12 13 14 15 11 H 0.000000 12 N 2.746541 0.000000 13 O 2.466780 1.208682 0.000000 14 O 3.929729 1.209658 2.175254 0.000000 15 H 2.554653 2.081344 2.714319 2.807347 0.000000 16 H 4.365337 2.769211 3.960343 2.478638 2.566321 17 H 4.987898 4.549702 5.570969 4.583528 4.022097 18 H 5.383762 5.948163 6.710230 6.292566 5.306573 19 O 4.610423 6.493898 6.726657 7.308943 5.871693 20 H 7.089356 8.637664 9.043684 9.264495 7.979083 21 H 7.003686 8.187776 8.794355 8.684050 7.306167 22 H 6.973485 7.980110 8.549261 8.407004 7.549172 16 17 18 19 20 16 H 0.000000 17 H 2.448338 0.000000 18 H 4.500010 2.222097 0.000000 19 O 6.328891 4.827606 3.165259 0.000000 20 H 7.867908 5.770343 3.566458 2.563207 0.000000 21 H 6.913504 4.652479 2.516860 3.115111 1.779926 22 H 6.904728 4.652100 2.528349 3.112406 1.779858 21 22 21 H 0.000000 22 H 1.769823 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 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 -4.602598 0.401455 -0.343780 2 6 0 -3.293024 -0.295233 -0.133000 3 7 0 -2.168072 0.638387 -0.035796 4 6 0 -0.869480 0.389529 0.146595 5 6 0 0.015120 1.529562 0.199360 6 6 0 1.337319 1.371758 0.367782 7 6 0 1.923535 0.031358 0.585297 8 6 0 0.995803 -1.108938 0.422736 9 6 0 -0.329993 -0.940160 0.254014 10 1 0 -0.993498 -1.785744 0.174175 11 1 0 1.422645 -2.102920 0.469638 12 7 0 3.244762 -0.175960 -0.244644 13 8 0 3.600927 -1.322382 -0.385258 14 8 0 3.797047 0.830665 -0.625380 15 1 0 2.322900 -0.003505 1.613425 16 1 0 2.006626 2.222154 0.375517 17 1 0 -0.404937 2.521457 0.076956 18 1 0 -2.425365 1.616689 -0.115352 19 8 0 -3.115399 -1.471611 -0.043786 20 1 0 -5.389803 -0.345297 -0.402303 21 1 0 -4.812262 1.087283 0.482174 22 1 0 -4.583829 0.983533 -1.269776 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4075245 0.3619783 0.3249833 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 758.9644909110 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 405 RedAO= T EigKep= 1.10D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384840/Gau-11895.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000082 -0.000023 -0.000166 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.273348520 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003852 -0.000015239 -0.000018750 2 6 0.000160549 0.000072094 0.000046706 3 7 -0.000126055 -0.000027685 -0.000056980 4 6 0.000033037 -0.000023142 0.000084367 5 6 -0.000036537 -0.000020689 -0.000073127 6 6 0.000014619 0.000003109 0.000065662 7 6 0.000004111 0.000016493 -0.000058000 8 6 -0.000002556 -0.000011257 0.000027000 9 6 0.000010671 0.000014004 -0.000064696 10 1 -0.000001019 0.000007355 -0.000002855 11 1 0.000013822 0.000001180 0.000002291 12 7 0.000037681 0.000038374 -0.000048079 13 8 -0.000030654 -0.000031124 0.000044171 14 8 -0.000010189 -0.000015177 0.000006956 15 1 -0.000005294 0.000003598 0.000012880 16 1 -0.000004083 -0.000006850 -0.000000977 17 1 -0.000004065 0.000014026 0.000010893 18 1 -0.000002874 0.000000129 -0.000002096 19 8 -0.000049453 -0.000024925 0.000017375 20 1 0.000003958 0.000002268 0.000007102 21 1 0.000000787 -0.000002303 0.000001575 22 1 -0.000002604 0.000005760 -0.000001420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160549 RMS 0.000038311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124627 RMS 0.000018120 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 9 8 10 11 12 13 14 15 16 17 DE= -4.52D-07 DEPred=-2.46D-07 R= 1.84D+00 Trust test= 1.84D+00 RLast= 3.08D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 -1 1 1 -1 0 1 1 -1 0 1 1 0 Eigenvalues --- 0.00036 0.00434 0.00546 0.01070 0.01489 Eigenvalues --- 0.01535 0.01621 0.01758 0.01823 0.02174 Eigenvalues --- 0.02422 0.02733 0.02905 0.03684 0.03977 Eigenvalues --- 0.05399 0.06834 0.07236 0.07418 0.07585 Eigenvalues --- 0.14692 0.15560 0.15754 0.15993 0.16000 Eigenvalues --- 0.16054 0.16218 0.16506 0.16759 0.17008 Eigenvalues --- 0.20562 0.21855 0.22840 0.23664 0.24392 Eigenvalues --- 0.24881 0.25145 0.25417 0.29544 0.30394 Eigenvalues --- 0.30779 0.31868 0.32178 0.32217 0.32347 Eigenvalues --- 0.33123 0.33236 0.33475 0.34696 0.37066 Eigenvalues --- 0.44421 0.45010 0.47071 0.52238 0.54803 Eigenvalues --- 0.59847 0.61766 0.91957 0.96935 1.02732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.47935643D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.65136 -0.58382 -0.06754 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00242905 RMS(Int)= 0.00000929 Iteration 2 RMS(Cart)= 0.00000969 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83130 0.00001 -0.00006 0.00004 -0.00002 2.83128 R2 2.05343 -0.00001 0.00001 -0.00001 -0.00001 2.05342 R3 2.06709 -0.00000 -0.00002 -0.00000 -0.00002 2.06707 R4 2.06719 -0.00000 0.00001 -0.00001 0.00000 2.06719 R5 2.76870 -0.00012 0.00052 -0.00035 0.00017 2.76887 R6 2.25454 0.00006 -0.00011 0.00008 -0.00003 2.25451 R7 2.52230 0.00001 -0.00002 0.00002 -0.00000 2.52230 R8 1.91749 -0.00000 -0.00001 0.00000 -0.00001 1.91748 R9 2.72866 -0.00003 0.00003 -0.00006 -0.00003 2.72863 R10 2.71927 -0.00005 -0.00008 -0.00006 -0.00013 2.71914 R11 2.53638 0.00004 -0.00002 0.00005 0.00003 2.53640 R12 2.04866 -0.00001 0.00000 -0.00001 -0.00001 2.04866 R13 2.79503 -0.00003 -0.00003 -0.00004 -0.00008 2.79495 R14 2.04510 -0.00001 -0.00001 -0.00001 -0.00001 2.04509 R15 2.79487 -0.00001 0.00009 -0.00004 0.00005 2.79492 R16 2.97440 0.00000 -0.00011 0.00007 -0.00004 2.97436 R17 2.08535 0.00001 -0.00001 0.00001 0.00000 2.08535 R18 2.54566 0.00002 0.00002 -0.00000 0.00001 2.54567 R19 2.04614 -0.00001 0.00002 -0.00002 0.00000 2.04615 R20 2.03672 -0.00000 0.00000 -0.00000 -0.00000 2.03672 R21 2.28408 0.00006 -0.00003 0.00005 0.00002 2.28409 R22 2.28592 -0.00001 0.00001 -0.00002 -0.00001 2.28591 A1 1.89783 -0.00001 0.00006 -0.00005 0.00001 1.89783 A2 1.93142 -0.00000 0.00004 -0.00000 0.00004 1.93145 A3 1.92999 0.00001 -0.00011 0.00004 -0.00006 1.92993 A4 1.90994 0.00000 0.00006 -0.00001 0.00005 1.90999 A5 1.90977 0.00000 -0.00007 0.00003 -0.00004 1.90973 A6 1.88478 -0.00000 0.00002 -0.00001 0.00001 1.88479 A7 1.96508 0.00001 -0.00013 0.00008 -0.00005 1.96502 A8 2.21324 -0.00002 0.00023 -0.00014 0.00008 2.21332 A9 2.10487 0.00000 -0.00009 0.00007 -0.00003 2.10484 A10 2.26176 0.00001 -0.00008 0.00007 -0.00001 2.26174 A11 1.99816 -0.00001 0.00005 -0.00004 0.00001 1.99817 A12 2.02325 -0.00000 0.00003 -0.00003 0.00000 2.02325 A13 2.04185 -0.00000 -0.00000 -0.00002 -0.00002 2.04183 A14 2.14986 -0.00003 0.00001 -0.00006 -0.00005 2.14982 A15 2.09111 0.00003 -0.00001 0.00008 0.00007 2.09118 A16 2.11211 -0.00001 0.00004 -0.00004 -0.00000 2.11211 A17 2.07244 0.00001 -0.00004 0.00005 0.00002 2.07246 A18 2.09837 -0.00000 -0.00000 -0.00001 -0.00001 2.09835 A19 2.11232 -0.00002 -0.00003 -0.00003 -0.00006 2.11226 A20 2.11502 0.00001 -0.00011 0.00003 -0.00008 2.11494 A21 2.05550 0.00001 0.00014 -0.00000 0.00014 2.05564 A22 2.01966 0.00001 -0.00001 0.00006 0.00005 2.01970 A23 1.95467 0.00000 0.00045 -0.00010 0.00035 1.95502 A24 1.88502 -0.00000 0.00016 0.00000 0.00016 1.88519 A25 1.94662 -0.00002 -0.00061 0.00004 -0.00057 1.94605 A26 1.88080 0.00000 -0.00010 0.00003 -0.00007 1.88073 A27 1.75516 0.00000 0.00015 -0.00004 0.00011 1.75526 A28 2.13474 -0.00001 0.00001 -0.00003 -0.00002 2.13472 A29 2.04400 -0.00001 -0.00009 -0.00003 -0.00012 2.04387 A30 2.10414 0.00001 0.00009 0.00005 0.00014 2.10429 A31 2.08760 -0.00001 -0.00000 -0.00003 -0.00003 2.08757 A32 2.08132 0.00000 0.00010 -0.00003 0.00007 2.08140 A33 2.11398 0.00001 -0.00010 0.00006 -0.00004 2.11394 A34 2.01931 0.00001 -0.00043 0.00010 -0.00033 2.01898 A35 2.02595 0.00001 0.00040 -0.00004 0.00036 2.02631 A36 2.23717 -0.00002 0.00004 -0.00006 -0.00002 2.23714 D1 -3.13738 -0.00000 0.00067 -0.00016 0.00051 -3.13687 D2 0.00276 0.00000 0.00073 -0.00011 0.00062 0.00338 D3 -1.03908 -0.00000 0.00080 -0.00021 0.00060 -1.03848 D4 2.10105 0.00000 0.00087 -0.00016 0.00071 2.10176 D5 1.04861 -0.00000 0.00079 -0.00019 0.00059 1.04920 D6 -2.09445 0.00000 0.00085 -0.00014 0.00071 -2.09374 D7 -3.13926 0.00001 -0.00102 0.00065 -0.00037 -3.13963 D8 0.00848 0.00000 -0.00078 0.00024 -0.00054 0.00794 D9 0.00369 0.00001 -0.00108 0.00061 -0.00047 0.00322 D10 -3.13175 -0.00000 -0.00084 0.00020 -0.00064 -3.13240 D11 3.13990 -0.00001 0.00036 -0.00046 -0.00010 3.13980 D12 0.02733 -0.00001 0.00024 -0.00050 -0.00026 0.02706 D13 -0.00791 0.00000 0.00011 -0.00004 0.00007 -0.00784 D14 -3.12048 -0.00000 -0.00000 -0.00009 -0.00009 -3.12057 D15 -3.13120 0.00000 -0.00011 0.00010 -0.00001 -3.13121 D16 -0.01423 0.00000 -0.00014 0.00019 0.00005 -0.01418 D17 -0.01760 0.00000 0.00000 0.00014 0.00015 -0.01746 D18 3.09937 0.00001 -0.00003 0.00023 0.00020 3.09957 D19 3.12866 0.00000 0.00044 -0.00014 0.00030 3.12896 D20 0.01238 -0.00000 0.00035 -0.00013 0.00022 0.01260 D21 0.01687 -0.00000 0.00031 -0.00018 0.00013 0.01700 D22 -3.09941 -0.00000 0.00023 -0.00017 0.00006 -3.09935 D23 -0.06398 -0.00000 -0.00023 -0.00003 -0.00026 -0.06425 D24 3.10649 -0.00000 -0.00018 0.00003 -0.00016 3.10633 D25 3.10259 -0.00001 -0.00020 -0.00012 -0.00032 3.10227 D26 -0.01013 -0.00001 -0.00015 -0.00007 -0.00021 -0.01034 D27 0.13756 0.00000 0.00015 -0.00004 0.00012 0.13768 D28 2.39496 -0.00000 -0.00031 -0.00002 -0.00033 2.39463 D29 -1.97141 -0.00000 0.00017 -0.00012 0.00005 -1.97135 D30 -3.03195 0.00000 0.00010 -0.00009 0.00001 -3.03194 D31 -0.77455 -0.00000 -0.00037 -0.00007 -0.00044 -0.77499 D32 1.14226 -0.00000 0.00012 -0.00017 -0.00005 1.14221 D33 -0.14000 -0.00000 0.00017 -0.00001 0.00016 -0.13984 D34 3.02813 -0.00000 0.00001 -0.00005 -0.00004 3.02809 D35 -2.40131 -0.00000 0.00011 0.00005 0.00016 -2.40115 D36 0.76682 -0.00000 -0.00004 0.00000 -0.00003 0.76678 D37 1.97125 0.00000 0.00029 0.00006 0.00035 1.97160 D38 -1.14381 0.00000 0.00014 0.00002 0.00015 -1.14366 D39 -2.83619 -0.00001 -0.00826 -0.00010 -0.00836 -2.84455 D40 0.34371 -0.00001 -0.00836 -0.00009 -0.00846 0.33525 D41 -0.54126 -0.00000 -0.00843 -0.00007 -0.00850 -0.54976 D42 2.63864 0.00000 -0.00853 -0.00006 -0.00859 2.63005 D43 1.44890 -0.00001 -0.00869 -0.00004 -0.00874 1.44016 D44 -1.65438 -0.00001 -0.00880 -0.00004 -0.00883 -1.66321 D45 0.06606 0.00000 -0.00039 0.00011 -0.00028 0.06578 D46 -3.10133 0.00000 -0.00031 0.00010 -0.00021 -3.10153 D47 -3.10296 0.00000 -0.00024 0.00016 -0.00008 -3.10304 D48 0.01284 0.00000 -0.00015 0.00014 -0.00001 0.01283 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.014217 0.001800 NO RMS Displacement 0.002429 0.001200 NO Predicted change in Energy=-1.238486D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045148 -0.011143 -0.058564 2 6 0 -0.119645 -0.171237 1.421966 3 7 0 1.059775 0.270848 2.170566 4 6 0 1.278248 0.277472 3.487290 5 6 0 2.556183 0.777076 3.936971 6 6 0 2.865658 0.809074 5.242619 7 6 0 1.879324 0.409657 6.269812 8 6 0 0.626387 -0.187370 5.758758 9 6 0 0.325053 -0.215082 4.446074 10 1 0 -0.610114 -0.622172 4.097701 11 1 0 -0.064349 -0.586570 6.490824 12 7 0 2.526450 -0.481736 7.394091 13 8 0 1.750449 -1.105285 8.079615 14 8 0 3.730948 -0.425473 7.490403 15 1 0 1.611067 1.307462 6.852684 16 1 0 3.834673 1.152688 5.580448 17 1 0 3.276517 1.107201 3.197097 18 1 0 1.814721 0.627274 1.593842 19 8 0 -1.075166 -0.601016 1.992582 20 1 0 -0.862517 -0.351369 -0.549627 21 1 0 0.227316 1.036338 -0.315647 22 1 0 0.894893 -0.599633 -0.416685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498251 0.000000 3 N 2.465361 1.465220 0.000000 4 C 3.765224 2.533970 1.334742 0.000000 5 C 4.784442 3.792703 2.369745 1.443930 0.000000 6 C 6.060576 4.946760 3.603944 2.425624 1.342206 7 C 6.602243 5.275881 4.182672 2.849771 2.456681 8 C 5.848942 4.400521 3.643200 2.408436 2.823681 9 C 4.517931 3.056945 2.440058 1.438908 2.494294 10 H 4.251737 2.757438 2.701826 2.178961 3.465424 11 H 6.575530 5.086146 4.545707 3.401522 3.904982 12 N 7.868950 6.539457 5.477475 4.171031 3.679289 13 O 8.386606 6.978108 6.106360 4.819174 4.621038 14 O 8.410927 7.191497 5.993388 4.747082 3.931040 15 H 7.208063 5.888515 4.827083 3.535184 3.110617 16 H 6.893001 5.889175 4.483860 3.417985 2.115807 17 H 4.721416 4.039728 2.582092 2.183058 1.084102 18 H 2.503879 2.099745 1.014689 1.998827 2.462206 19 O 2.410446 1.193036 2.312963 2.923089 4.343556 20 H 1.086624 2.114589 3.388482 4.612484 5.752430 21 H 1.093844 2.144276 2.731340 4.017794 4.855471 22 H 1.093909 2.143233 2.734738 4.019614 4.858964 6 7 8 9 10 6 C 0.000000 7 C 1.479024 0.000000 8 C 2.504722 1.479008 0.000000 9 C 2.852727 2.476302 1.347111 0.000000 10 H 3.929414 3.461219 2.115915 1.077787 0.000000 11 H 3.477180 2.195263 1.082774 2.114389 2.454825 12 N 2.531814 1.573962 2.524124 3.688909 4.552355 13 O 3.599584 2.363693 2.737236 4.003353 4.654169 14 O 2.706541 2.369767 3.562806 4.572999 5.513069 15 H 2.101119 1.103521 2.097806 3.124699 4.030765 16 H 1.082215 2.202432 3.481472 3.933831 5.010469 17 H 2.107569 3.446780 3.906559 3.466917 4.348301 18 H 3.801460 4.681477 4.407074 3.326245 3.702736 19 O 5.299169 5.295768 4.153368 2.851173 2.155980 20 H 6.985416 7.389289 6.483783 5.136723 4.662049 21 H 6.156852 6.818367 6.209277 4.924388 4.788485 22 H 6.155980 6.833521 6.195010 4.911112 4.758701 11 12 13 14 15 11 H 0.000000 12 N 2.745746 0.000000 13 O 2.467147 1.208691 0.000000 14 O 3.928026 1.209652 2.175245 0.000000 15 H 2.554471 2.081413 2.710375 2.811343 0.000000 16 H 4.365338 2.769854 3.960842 2.479774 2.566509 17 H 4.987874 4.549954 5.573416 4.581274 4.022083 18 H 5.383749 5.948054 6.713505 6.288850 5.306558 19 O 4.610439 6.493240 6.729811 7.304491 5.871859 20 H 7.089453 8.637404 9.047640 9.259994 7.979007 21 H 7.003353 8.187224 8.796983 8.680251 7.305700 22 H 6.973808 7.980231 8.554226 8.402118 7.549414 16 17 18 19 20 16 H 0.000000 17 H 2.448259 0.000000 18 H 4.499922 2.222072 0.000000 19 O 6.328885 4.827629 3.165302 0.000000 20 H 7.867884 5.770352 3.566483 2.563273 0.000000 21 H 6.913068 4.652099 2.516613 3.115335 1.779947 22 H 6.904965 4.652401 2.528557 3.112186 1.779831 21 22 21 H 0.000000 22 H 1.769821 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 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 -4.602643 0.401052 -0.342720 2 6 0 -3.292849 -0.295686 -0.133550 3 7 0 -2.168094 0.638157 -0.034892 4 6 0 -0.869433 0.389366 0.147100 5 6 0 0.014843 1.529554 0.201508 6 6 0 1.337104 1.371867 0.369674 7 6 0 1.923556 0.031349 0.585537 8 6 0 0.996094 -1.108991 0.421503 9 6 0 -0.329714 -0.940295 0.252734 10 1 0 -0.992971 -1.785952 0.171621 11 1 0 1.423300 -2.102876 0.467181 12 7 0 3.244554 -0.175406 -0.244868 13 8 0 3.605125 -1.321271 -0.378718 14 8 0 3.792280 0.830966 -0.632772 15 1 0 2.322978 -0.004870 1.613597 16 1 0 2.006121 2.222471 0.378478 17 1 0 -0.405480 2.521518 0.080614 18 1 0 -2.425636 1.616499 -0.113071 19 8 0 -3.114795 -1.472155 -0.046654 20 1 0 -5.389742 -0.345757 -0.401918 21 1 0 -4.812030 1.085748 0.484228 22 1 0 -4.584389 0.984347 -1.267961 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4068232 0.3620056 0.3250242 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 758.9722427757 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 405 RedAO= T EigKep= 1.09D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384840/Gau-11895.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000070 -0.000017 -0.000116 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) = -645.273348699 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008438 -0.000019181 -0.000017873 2 6 0.000204637 0.000081869 0.000062487 3 7 -0.000145810 -0.000043566 -0.000070585 4 6 0.000024947 -0.000008525 0.000040658 5 6 -0.000007692 -0.000012262 -0.000037535 6 6 0.000009078 -0.000000206 0.000030524 7 6 -0.000005882 0.000008667 -0.000023749 8 6 0.000014171 -0.000015257 0.000016824 9 6 -0.000011590 0.000003953 -0.000022404 10 1 0.000000434 0.000006390 -0.000006355 11 1 0.000007113 0.000002572 0.000007275 12 7 0.000013333 0.000046267 -0.000025824 13 8 -0.000037036 -0.000031530 0.000023032 14 8 0.000016782 -0.000012365 -0.000002321 15 1 -0.000000765 -0.000002941 0.000008031 16 1 -0.000004411 -0.000001245 -0.000001498 17 1 -0.000003188 0.000009297 0.000005722 18 1 -0.000002994 0.000004147 -0.000005057 19 8 -0.000064476 -0.000024710 0.000015617 20 1 0.000001890 0.000002417 0.000005459 21 1 0.000000271 0.000000651 -0.000000443 22 1 -0.000000373 0.000005560 -0.000001985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204637 RMS 0.000038980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152141 RMS 0.000018789 Search for a local minimum. Step number 18 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 9 8 10 11 12 13 14 15 16 17 18 DE= -1.79D-07 DEPred=-1.24D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 2.11D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 -1 1 1 -1 0 1 1 -1 0 1 1 0 Eigenvalues --- 0.00028 0.00442 0.00545 0.01048 0.01469 Eigenvalues --- 0.01530 0.01586 0.01755 0.01824 0.02195 Eigenvalues --- 0.02425 0.02767 0.02862 0.03665 0.03988 Eigenvalues --- 0.05482 0.06834 0.07237 0.07415 0.07706 Eigenvalues --- 0.14734 0.15554 0.15793 0.15977 0.15996 Eigenvalues --- 0.16043 0.16174 0.16501 0.16758 0.17179 Eigenvalues --- 0.19977 0.21860 0.22855 0.23307 0.24339 Eigenvalues --- 0.24896 0.25033 0.25380 0.29861 0.30423 Eigenvalues --- 0.30736 0.31763 0.32182 0.32218 0.32353 Eigenvalues --- 0.33115 0.33235 0.33481 0.34715 0.35150 Eigenvalues --- 0.42888 0.44653 0.46581 0.54124 0.56599 Eigenvalues --- 0.59082 0.61157 0.92612 0.95654 1.02159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.60906245D-07. 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: 1.68528 -0.68528 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00170452 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83128 0.00001 -0.00001 0.00004 0.00003 2.83131 R2 2.05342 -0.00000 -0.00000 -0.00000 -0.00001 2.05342 R3 2.06707 -0.00000 -0.00001 0.00001 -0.00001 2.06706 R4 2.06719 -0.00000 0.00000 -0.00000 -0.00000 2.06719 R5 2.76887 -0.00015 0.00011 -0.00031 -0.00020 2.76867 R6 2.25451 0.00007 -0.00002 0.00007 0.00005 2.25456 R7 2.52230 0.00001 -0.00000 0.00008 0.00008 2.52238 R8 1.91748 0.00000 -0.00001 0.00000 -0.00000 1.91748 R9 2.72863 -0.00001 -0.00002 -0.00005 -0.00007 2.72857 R10 2.71914 -0.00001 -0.00009 -0.00004 -0.00013 2.71901 R11 2.53640 0.00002 0.00002 0.00002 0.00004 2.53644 R12 2.04866 -0.00000 -0.00001 -0.00000 -0.00001 2.04865 R13 2.79495 -0.00001 -0.00005 -0.00001 -0.00006 2.79489 R14 2.04509 -0.00000 -0.00001 -0.00001 -0.00001 2.04508 R15 2.79492 -0.00001 0.00003 -0.00002 0.00002 2.79494 R16 2.97436 -0.00001 -0.00003 -0.00000 -0.00003 2.97433 R17 2.08535 0.00000 0.00000 0.00001 0.00001 2.08536 R18 2.54567 0.00002 0.00001 0.00003 0.00004 2.54571 R19 2.04615 -0.00000 0.00000 0.00001 0.00001 2.04615 R20 2.03672 -0.00000 -0.00000 0.00000 0.00000 2.03672 R21 2.28409 0.00005 0.00001 0.00003 0.00004 2.28414 R22 2.28591 0.00002 -0.00001 0.00001 0.00000 2.28591 A1 1.89783 -0.00001 0.00000 -0.00003 -0.00002 1.89781 A2 1.93145 0.00000 0.00003 -0.00000 0.00002 1.93148 A3 1.92993 0.00001 -0.00004 0.00004 -0.00001 1.92992 A4 1.90999 0.00000 0.00003 -0.00001 0.00002 1.91002 A5 1.90973 0.00000 -0.00003 0.00002 -0.00001 1.90971 A6 1.88479 -0.00000 0.00001 -0.00001 -0.00000 1.88478 A7 1.96502 0.00002 -0.00004 0.00009 0.00005 1.96507 A8 2.21332 -0.00003 0.00006 -0.00013 -0.00008 2.21324 A9 2.10484 0.00001 -0.00002 0.00005 0.00003 2.10487 A10 2.26174 0.00002 -0.00001 0.00005 0.00004 2.26178 A11 1.99817 -0.00002 0.00001 -0.00002 -0.00002 1.99816 A12 2.02325 -0.00001 0.00000 -0.00002 -0.00002 2.02323 A13 2.04183 -0.00000 -0.00001 -0.00002 -0.00003 2.04180 A14 2.14982 -0.00001 -0.00003 -0.00004 -0.00007 2.14975 A15 2.09118 0.00001 0.00005 0.00006 0.00011 2.09129 A16 2.11211 -0.00001 -0.00000 -0.00002 -0.00002 2.11209 A17 2.07246 0.00001 0.00001 0.00003 0.00005 2.07251 A18 2.09835 -0.00000 -0.00001 -0.00002 -0.00003 2.09833 A19 2.11226 -0.00001 -0.00004 -0.00002 -0.00006 2.11219 A20 2.11494 0.00000 -0.00006 0.00001 -0.00005 2.11489 A21 2.05564 0.00000 0.00010 0.00001 0.00011 2.05575 A22 2.01970 0.00001 0.00003 0.00004 0.00008 2.01978 A23 1.95502 0.00001 0.00024 0.00002 0.00026 1.95529 A24 1.88519 -0.00000 0.00011 0.00003 0.00014 1.88533 A25 1.94605 -0.00002 -0.00039 -0.00010 -0.00049 1.94555 A26 1.88073 0.00000 -0.00005 0.00001 -0.00004 1.88069 A27 1.75526 0.00000 0.00007 -0.00001 0.00007 1.75533 A28 2.13472 -0.00000 -0.00001 -0.00002 -0.00003 2.13469 A29 2.04387 -0.00001 -0.00008 -0.00002 -0.00010 2.04377 A30 2.10429 0.00001 0.00010 0.00004 0.00014 2.10443 A31 2.08757 -0.00001 -0.00002 -0.00002 -0.00004 2.08752 A32 2.08140 -0.00000 0.00005 -0.00001 0.00004 2.08144 A33 2.11394 0.00001 -0.00003 0.00003 0.00000 2.11394 A34 2.01898 -0.00001 -0.00023 -0.00007 -0.00030 2.01868 A35 2.02631 0.00001 0.00025 0.00004 0.00028 2.02659 A36 2.23714 -0.00000 -0.00002 0.00004 0.00003 2.23717 D1 -3.13687 -0.00000 0.00035 -0.00011 0.00023 -3.13663 D2 0.00338 0.00000 0.00043 -0.00009 0.00033 0.00371 D3 -1.03848 -0.00000 0.00041 -0.00015 0.00026 -1.03822 D4 2.10176 0.00000 0.00049 -0.00013 0.00036 2.10212 D5 1.04920 -0.00000 0.00041 -0.00014 0.00027 1.04947 D6 -2.09374 0.00000 0.00048 -0.00012 0.00036 -2.09338 D7 -3.13963 0.00001 -0.00025 0.00057 0.00031 -3.13931 D8 0.00794 0.00001 -0.00037 0.00022 -0.00015 0.00780 D9 0.00322 0.00001 -0.00032 0.00055 0.00022 0.00344 D10 -3.13240 0.00000 -0.00044 0.00020 -0.00024 -3.13263 D11 3.13980 -0.00001 -0.00007 -0.00026 -0.00033 3.13947 D12 0.02706 -0.00001 -0.00018 -0.00027 -0.00045 0.02662 D13 -0.00784 -0.00000 0.00005 0.00008 0.00013 -0.00770 D14 -3.12057 0.00000 -0.00006 0.00008 0.00002 -3.12056 D15 -3.13121 0.00000 -0.00001 0.00013 0.00013 -3.13108 D16 -0.01418 0.00000 0.00003 0.00016 0.00019 -0.01399 D17 -0.01746 0.00000 0.00010 0.00014 0.00024 -0.01722 D18 3.09957 0.00000 0.00014 0.00017 0.00030 3.09988 D19 3.12896 -0.00000 0.00020 -0.00011 0.00009 3.12905 D20 0.01260 -0.00000 0.00015 -0.00011 0.00004 0.01264 D21 0.01700 -0.00000 0.00009 -0.00012 -0.00003 0.01698 D22 -3.09935 -0.00000 0.00004 -0.00012 -0.00008 -3.09943 D23 -0.06425 -0.00000 -0.00018 -0.00002 -0.00020 -0.06444 D24 3.10633 -0.00000 -0.00011 -0.00006 -0.00017 3.10616 D25 3.10227 -0.00000 -0.00022 -0.00005 -0.00027 3.10200 D26 -0.01034 -0.00000 -0.00015 -0.00009 -0.00023 -0.01057 D27 0.13768 0.00000 0.00008 -0.00011 -0.00003 0.13765 D28 2.39463 -0.00001 -0.00023 -0.00019 -0.00042 2.39421 D29 -1.97135 -0.00000 0.00004 -0.00017 -0.00013 -1.97149 D30 -3.03194 0.00000 0.00001 -0.00007 -0.00006 -3.03201 D31 -0.77499 -0.00001 -0.00030 -0.00015 -0.00045 -0.77544 D32 1.14221 -0.00000 -0.00004 -0.00013 -0.00017 1.14204 D33 -0.13984 -0.00000 0.00011 0.00013 0.00024 -0.13960 D34 3.02809 -0.00000 -0.00002 0.00014 0.00012 3.02821 D35 -2.40115 -0.00000 0.00011 0.00016 0.00027 -2.40088 D36 0.76678 -0.00000 -0.00002 0.00017 0.00014 0.76692 D37 1.97160 0.00000 0.00024 0.00021 0.00045 1.97204 D38 -1.14366 0.00001 0.00010 0.00022 0.00032 -1.14334 D39 -2.84455 0.00000 -0.00573 0.00006 -0.00567 -2.85023 D40 0.33525 -0.00001 -0.00579 -0.00005 -0.00585 0.32941 D41 -0.54976 0.00001 -0.00582 0.00005 -0.00577 -0.55553 D42 2.63005 -0.00001 -0.00589 -0.00006 -0.00595 2.62411 D43 1.44016 0.00000 -0.00599 0.00001 -0.00597 1.43419 D44 -1.66321 -0.00001 -0.00605 -0.00009 -0.00615 -1.66936 D45 0.06578 0.00000 -0.00019 -0.00002 -0.00022 0.06556 D46 -3.10153 0.00000 -0.00014 -0.00002 -0.00016 -3.10170 D47 -3.10304 0.00000 -0.00006 -0.00003 -0.00009 -3.10314 D48 0.01283 0.00000 -0.00001 -0.00003 -0.00004 0.01279 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.010980 0.001800 NO RMS Displacement 0.001705 0.001200 NO Predicted change in Energy=-8.046175D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045404 -0.011383 -0.058512 2 6 0 -0.119362 -0.171470 1.422037 3 7 0 1.059664 0.271267 2.170663 4 6 0 1.278198 0.277796 3.487419 5 6 0 2.555941 0.777825 3.937057 6 6 0 2.865537 0.809635 5.242704 7 6 0 1.879352 0.409775 6.269818 8 6 0 0.626473 -0.187404 5.758774 9 6 0 0.325161 -0.215127 4.446064 10 1 0 -0.609889 -0.622456 4.097651 11 1 0 -0.064085 -0.586769 6.490927 12 7 0 2.526215 -0.482237 7.393735 13 8 0 1.749441 -1.101059 8.082698 14 8 0 3.731244 -0.431284 7.486293 15 1 0 1.610915 1.307281 6.853079 16 1 0 3.834501 1.153440 5.580461 17 1 0 3.276054 1.108502 3.197219 18 1 0 1.814506 0.627953 1.593966 19 8 0 -1.074694 -0.601848 1.992569 20 1 0 -0.862151 -0.351924 -0.549553 21 1 0 0.227267 1.036133 -0.315657 22 1 0 0.895324 -0.599642 -0.416592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498266 0.000000 3 N 2.465327 1.465115 0.000000 4 C 3.765241 2.533934 1.334784 0.000000 5 C 4.784373 3.792590 2.369725 1.443895 0.000000 6 C 6.060538 4.946685 3.603950 2.425598 1.342228 7 C 6.602159 5.275765 4.182601 2.849658 2.456625 8 C 5.848884 4.400434 3.643155 2.408362 2.823680 9 C 4.517851 3.056836 2.439984 1.438837 2.494278 10 H 4.251648 2.757339 2.701745 2.178923 3.465409 11 H 6.575576 5.086175 4.545736 3.401507 3.904984 12 N 7.868426 6.538872 5.477137 4.170671 3.679302 13 O 8.388709 6.980041 6.108291 4.820777 4.622443 14 O 8.407486 7.188177 5.990563 4.744599 3.929422 15 H 7.208314 5.888700 4.827238 3.535280 3.110720 16 H 6.892902 5.889051 4.483824 3.417933 2.115793 17 H 4.721338 4.039611 2.582086 2.183052 1.084099 18 H 2.503828 2.099638 1.014687 1.998850 2.462167 19 O 2.410436 1.193060 2.312905 2.923089 4.343506 20 H 1.086620 2.114583 3.388408 4.612460 5.752335 21 H 1.093841 2.144303 2.731244 4.017825 4.855412 22 H 1.093908 2.143239 2.734846 4.019676 4.858943 6 7 8 9 10 6 C 0.000000 7 C 1.478991 0.000000 8 C 2.504760 1.479018 0.000000 9 C 2.852768 2.476306 1.347133 0.000000 10 H 3.929455 3.461232 2.115937 1.077787 0.000000 11 H 3.477167 2.195207 1.082779 2.114496 2.454983 12 N 2.531997 1.573947 2.523697 3.688463 4.551811 13 O 3.600276 2.363478 2.737963 4.004817 4.655759 14 O 2.706108 2.369957 3.561377 4.570681 5.510433 15 H 2.101199 1.103525 2.097787 3.124838 4.030910 16 H 1.082207 2.202467 3.481538 3.933866 5.010502 17 H 2.107570 3.446717 3.906561 3.466897 4.348280 18 H 3.801443 4.681389 4.407024 3.326168 3.702654 19 O 5.299159 5.295718 4.153316 2.851102 2.155884 20 H 6.985350 7.389171 6.483676 5.136595 4.661901 21 H 6.156878 6.818372 6.209277 4.924349 4.788427 22 H 6.155927 6.833398 6.194948 4.911045 4.758632 11 12 13 14 15 11 H 0.000000 12 N 2.745113 0.000000 13 O 2.467206 1.208713 0.000000 14 O 3.926761 1.209652 2.175280 0.000000 15 H 2.554252 2.081456 2.707629 2.814137 0.000000 16 H 4.365347 2.770382 3.961241 2.480768 2.566624 17 H 4.987883 4.550105 5.574998 4.579770 4.022128 18 H 5.383760 5.947805 6.715457 6.286127 5.306714 19 O 4.610507 6.492569 6.731613 7.301174 5.872122 20 H 7.089457 8.636772 9.049716 9.256370 7.979221 21 H 7.003447 8.186900 8.798691 8.677649 7.306078 22 H 6.973840 7.979650 8.556802 8.397999 7.549606 16 17 18 19 20 16 H 0.000000 17 H 2.448208 0.000000 18 H 4.499852 2.222043 0.000000 19 O 6.328839 4.827575 3.165244 0.000000 20 H 7.867765 5.770259 3.566415 2.563205 0.000000 21 H 6.913039 4.651950 2.516465 3.115444 1.779956 22 H 6.904832 4.652447 2.528681 3.112079 1.779820 21 22 21 H 0.000000 22 H 1.769816 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 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 -4.602475 0.400721 -0.342725 2 6 0 -3.292554 -0.295930 -0.133955 3 7 0 -2.168089 0.637957 -0.033983 4 6 0 -0.869337 0.389250 0.147772 5 6 0 0.014641 1.529569 0.203319 6 6 0 1.336975 1.371999 0.371190 7 6 0 1.923624 0.031401 0.585791 8 6 0 0.996370 -1.108997 0.420909 9 6 0 -0.329477 -0.940374 0.252201 10 1 0 -0.992591 -1.786068 0.170309 11 1 0 1.423876 -2.102795 0.465800 12 7 0 3.244253 -0.175030 -0.245254 13 8 0 3.607683 -1.320539 -0.374540 14 8 0 3.788786 0.831083 -0.638292 15 1 0 2.323341 -0.005779 1.613707 16 1 0 2.005774 2.222757 0.380687 17 1 0 -0.405900 2.521578 0.083601 18 1 0 -2.425800 1.616322 -0.111303 19 8 0 -3.114307 -1.472491 -0.048386 20 1 0 -5.389387 -0.346217 -0.402700 21 1 0 -4.812146 1.084672 0.484764 22 1 0 -4.584201 0.984802 -1.267467 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4059772 0.3620471 0.3250787 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 758.9850507350 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 405 RedAO= T EigKep= 1.09D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384840/Gau-11895.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000037 -0.000015 -0.000079 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) = -645.273348818 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008110 -0.000014591 -0.000011005 2 6 0.000165174 0.000059570 0.000051931 3 7 -0.000105304 -0.000041216 -0.000043705 4 6 0.000004730 0.000001448 -0.000024635 5 6 0.000022996 0.000001281 0.000002638 6 6 -0.000000966 -0.000007598 -0.000001821 7 6 -0.000011684 0.000006651 0.000010818 8 6 0.000018515 -0.000012506 -0.000009761 9 6 -0.000027766 -0.000005745 0.000027289 10 1 0.000001198 0.000006034 -0.000007713 11 1 0.000003231 0.000001870 0.000005067 12 7 -0.000009745 0.000036737 -0.000009552 13 8 -0.000015065 -0.000022764 0.000009964 14 8 0.000018882 -0.000009627 -0.000004971 15 1 0.000003873 -0.000007404 0.000000659 16 1 -0.000002807 0.000004386 -0.000000940 17 1 -0.000002816 0.000002735 0.000000199 18 1 -0.000002866 0.000007646 -0.000004454 19 8 -0.000052972 -0.000015357 0.000009434 20 1 0.000000756 0.000002345 0.000003647 21 1 -0.000000200 0.000001744 -0.000001689 22 1 0.000000947 0.000004361 -0.000001399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165174 RMS 0.000029814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120753 RMS 0.000014557 Search for a local minimum. Step number 19 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 9 8 10 11 12 13 14 15 16 17 18 19 DE= -1.19D-07 DEPred=-8.05D-08 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.45D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 0 1 1 -1 0 1 1 0 Eigenvalues --- 0.00026 0.00445 0.00543 0.01031 0.01369 Eigenvalues --- 0.01508 0.01575 0.01748 0.01824 0.02233 Eigenvalues --- 0.02421 0.02768 0.02879 0.03667 0.03972 Eigenvalues --- 0.05587 0.06855 0.07236 0.07408 0.07829 Eigenvalues --- 0.14814 0.15356 0.15694 0.15909 0.15998 Eigenvalues --- 0.16017 0.16193 0.16505 0.16886 0.17149 Eigenvalues --- 0.19269 0.21837 0.22309 0.22855 0.24216 Eigenvalues --- 0.24646 0.24958 0.25379 0.29829 0.30494 Eigenvalues --- 0.30612 0.31775 0.32186 0.32213 0.32355 Eigenvalues --- 0.32840 0.33205 0.33253 0.33523 0.34744 Eigenvalues --- 0.40784 0.44607 0.45965 0.52738 0.54595 Eigenvalues --- 0.60090 0.62066 0.91670 0.94936 1.00187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.12905329D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.60630 -0.60630 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00115787 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83131 0.00001 0.00002 0.00003 0.00005 2.83136 R2 2.05342 -0.00000 -0.00000 -0.00001 -0.00001 2.05340 R3 2.06706 0.00000 -0.00000 0.00000 -0.00000 2.06706 R4 2.06719 -0.00000 -0.00000 -0.00001 -0.00001 2.06718 R5 2.76867 -0.00012 -0.00012 -0.00028 -0.00041 2.76826 R6 2.25456 0.00005 0.00003 0.00006 0.00009 2.25464 R7 2.52238 -0.00000 0.00005 -0.00001 0.00004 2.52242 R8 1.91748 0.00000 -0.00000 0.00000 0.00000 1.91748 R9 2.72857 0.00001 -0.00004 0.00001 -0.00003 2.72853 R10 2.71901 0.00002 -0.00008 0.00003 -0.00006 2.71895 R11 2.53644 -0.00000 0.00002 0.00001 0.00003 2.53647 R12 2.04865 -0.00000 -0.00000 -0.00001 -0.00001 2.04864 R13 2.79489 0.00000 -0.00004 0.00000 -0.00004 2.79485 R14 2.04508 -0.00000 -0.00001 -0.00000 -0.00001 2.04506 R15 2.79494 -0.00001 0.00001 -0.00003 -0.00002 2.79492 R16 2.97433 -0.00001 -0.00002 0.00002 0.00000 2.97433 R17 2.08536 -0.00001 0.00001 -0.00002 -0.00001 2.08535 R18 2.54571 0.00000 0.00003 -0.00001 0.00002 2.54573 R19 2.04615 0.00000 0.00001 -0.00001 -0.00000 2.04615 R20 2.03672 -0.00000 0.00000 -0.00000 -0.00000 2.03672 R21 2.28414 0.00003 0.00003 0.00002 0.00005 2.28418 R22 2.28591 0.00002 0.00000 0.00000 0.00000 2.28591 A1 1.89781 -0.00001 -0.00001 -0.00004 -0.00005 1.89776 A2 1.93148 0.00000 0.00001 0.00000 0.00002 1.93150 A3 1.92992 0.00000 -0.00000 0.00004 0.00003 1.92995 A4 1.91002 -0.00000 0.00001 -0.00001 -0.00000 1.91001 A5 1.90971 0.00000 -0.00001 0.00002 0.00002 1.90973 A6 1.88478 -0.00000 -0.00000 -0.00001 -0.00001 1.88477 A7 1.96507 0.00001 0.00003 0.00007 0.00010 1.96518 A8 2.21324 -0.00003 -0.00005 -0.00012 -0.00016 2.21308 A9 2.10487 0.00001 0.00002 0.00004 0.00006 2.10493 A10 2.26178 0.00002 0.00002 0.00005 0.00007 2.26185 A11 1.99816 -0.00001 -0.00001 -0.00003 -0.00004 1.99812 A12 2.02323 -0.00000 -0.00001 -0.00002 -0.00003 2.02321 A13 2.04180 -0.00000 -0.00002 -0.00001 -0.00003 2.04176 A14 2.14975 0.00001 -0.00004 -0.00000 -0.00005 2.14970 A15 2.09129 -0.00000 0.00006 0.00002 0.00008 2.09137 A16 2.11209 -0.00000 -0.00001 -0.00002 -0.00003 2.11206 A17 2.07251 0.00000 0.00003 0.00001 0.00004 2.07254 A18 2.09833 0.00000 -0.00002 0.00001 -0.00000 2.09833 A19 2.11219 0.00000 -0.00004 0.00002 -0.00002 2.11217 A20 2.11489 -0.00000 -0.00003 -0.00001 -0.00004 2.11486 A21 2.05575 -0.00000 0.00007 -0.00001 0.00006 2.05581 A22 2.01978 0.00000 0.00005 0.00000 0.00005 2.01982 A23 1.95529 -0.00000 0.00016 -0.00008 0.00008 1.95537 A24 1.88533 0.00000 0.00009 0.00003 0.00012 1.88545 A25 1.94555 -0.00000 -0.00030 -0.00001 -0.00031 1.94525 A26 1.88069 0.00000 -0.00003 0.00006 0.00003 1.88072 A27 1.75533 0.00000 0.00004 -0.00000 0.00004 1.75536 A28 2.13469 0.00001 -0.00002 0.00002 0.00000 2.13469 A29 2.04377 -0.00001 -0.00006 -0.00003 -0.00010 2.04367 A30 2.10443 0.00000 0.00009 0.00001 0.00010 2.10452 A31 2.08752 -0.00001 -0.00003 -0.00002 -0.00005 2.08747 A32 2.08144 -0.00001 0.00003 -0.00004 -0.00002 2.08142 A33 2.11394 0.00001 0.00000 0.00006 0.00007 2.11401 A34 2.01868 0.00000 -0.00018 0.00005 -0.00013 2.01855 A35 2.02659 0.00000 0.00017 -0.00002 0.00015 2.02674 A36 2.23717 -0.00000 0.00002 -0.00003 -0.00001 2.23716 D1 -3.13663 0.00000 0.00014 -0.00014 0.00000 -3.13663 D2 0.00371 0.00000 0.00020 -0.00014 0.00006 0.00377 D3 -1.03822 -0.00000 0.00016 -0.00018 -0.00002 -1.03824 D4 2.10212 -0.00000 0.00022 -0.00018 0.00004 2.10216 D5 1.04947 -0.00000 0.00016 -0.00017 -0.00001 1.04946 D6 -2.09338 -0.00000 0.00022 -0.00017 0.00005 -2.09333 D7 -3.13931 0.00001 0.00019 0.00050 0.00070 -3.13862 D8 0.00780 0.00001 -0.00009 0.00036 0.00027 0.00806 D9 0.00344 0.00001 0.00014 0.00051 0.00064 0.00409 D10 -3.13263 0.00000 -0.00014 0.00036 0.00022 -3.13242 D11 3.13947 -0.00000 -0.00020 -0.00019 -0.00039 3.13908 D12 0.02662 -0.00000 -0.00027 -0.00016 -0.00043 0.02618 D13 -0.00770 -0.00000 0.00008 -0.00004 0.00004 -0.00766 D14 -3.12056 0.00000 0.00001 -0.00001 0.00000 -3.12056 D15 -3.13108 0.00000 0.00008 0.00011 0.00019 -3.13090 D16 -0.01399 0.00000 0.00012 0.00017 0.00029 -0.01370 D17 -0.01722 0.00000 0.00014 0.00008 0.00022 -0.01700 D18 3.09988 0.00000 0.00018 0.00014 0.00033 3.10020 D19 3.12905 -0.00001 0.00006 -0.00024 -0.00018 3.12886 D20 0.01264 -0.00000 0.00002 -0.00016 -0.00014 0.01250 D21 0.01698 -0.00000 -0.00002 -0.00021 -0.00022 0.01675 D22 -3.09943 -0.00000 -0.00005 -0.00013 -0.00018 -3.09961 D23 -0.06444 0.00000 -0.00012 0.00010 -0.00002 -0.06447 D24 3.10616 0.00000 -0.00010 0.00009 -0.00001 3.10615 D25 3.10200 -0.00000 -0.00016 0.00004 -0.00012 3.10188 D26 -0.01057 0.00000 -0.00014 0.00003 -0.00011 -0.01069 D27 0.13765 0.00000 -0.00002 -0.00015 -0.00017 0.13748 D28 2.39421 -0.00000 -0.00025 -0.00024 -0.00049 2.39372 D29 -1.97149 -0.00000 -0.00008 -0.00026 -0.00034 -1.97183 D30 -3.03201 0.00000 -0.00004 -0.00014 -0.00018 -3.03219 D31 -0.77544 -0.00000 -0.00027 -0.00023 -0.00050 -0.77594 D32 1.14204 -0.00000 -0.00010 -0.00025 -0.00035 1.14169 D33 -0.13960 -0.00000 0.00015 0.00002 0.00017 -0.13942 D34 3.02821 -0.00000 0.00007 0.00005 0.00012 3.02833 D35 -2.40088 -0.00000 0.00016 0.00014 0.00030 -2.40058 D36 0.76692 0.00000 0.00009 0.00017 0.00025 0.76718 D37 1.97204 -0.00000 0.00027 0.00011 0.00038 1.97243 D38 -1.14334 0.00000 0.00020 0.00014 0.00034 -1.14300 D39 -2.85023 0.00001 -0.00344 0.00008 -0.00336 -2.85359 D40 0.32941 -0.00001 -0.00354 0.00000 -0.00354 0.32587 D41 -0.55553 0.00001 -0.00350 0.00000 -0.00350 -0.55902 D42 2.62411 -0.00001 -0.00361 -0.00007 -0.00367 2.62043 D43 1.43419 0.00001 -0.00362 0.00007 -0.00355 1.43064 D44 -1.66936 -0.00001 -0.00373 -0.00000 -0.00373 -1.67309 D45 0.06556 0.00000 -0.00013 0.00015 0.00002 0.06558 D46 -3.10170 0.00000 -0.00010 0.00007 -0.00003 -3.10173 D47 -3.10314 0.00000 -0.00006 0.00012 0.00007 -3.10307 D48 0.01279 -0.00000 -0.00002 0.00004 0.00002 0.01281 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.007490 0.001800 NO RMS Displacement 0.001158 0.001200 YES Predicted change in Energy=-5.645512D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045806 -0.011927 -0.058456 2 6 0 -0.119159 -0.171389 1.422163 3 7 0 1.059420 0.271823 2.170793 4 6 0 1.277988 0.278309 3.487565 5 6 0 2.555655 0.778534 3.937151 6 6 0 2.865367 0.810119 5.242792 7 6 0 1.879349 0.409821 6.269869 8 6 0 0.626449 -0.187300 5.758834 9 6 0 0.325017 -0.214797 4.446136 10 1 0 -0.610021 -0.622102 4.097667 11 1 0 -0.063943 -0.586831 6.491051 12 7 0 2.526209 -0.482911 7.393220 13 8 0 1.749117 -1.099102 8.084221 14 8 0 3.731563 -0.435247 7.483289 15 1 0 1.610948 1.306988 6.853652 16 1 0 3.834291 1.154066 5.580499 17 1 0 3.275586 1.109634 3.197333 18 1 0 1.814217 0.628645 1.594119 19 8 0 -1.074595 -0.601800 1.992591 20 1 0 -0.861618 -0.352882 -0.549433 21 1 0 0.227474 1.035510 -0.316061 22 1 0 0.895899 -0.600152 -0.416171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498290 0.000000 3 N 2.465254 1.464900 0.000000 4 C 3.765205 2.533798 1.334805 0.000000 5 C 4.784249 3.792380 2.369704 1.443879 0.000000 6 C 6.060438 4.946510 3.603940 2.425575 1.342244 7 C 6.602079 5.275613 4.182554 2.849587 2.456606 8 C 5.848825 4.400329 3.643116 2.408310 2.823685 9 C 4.517794 3.056729 2.439946 1.438807 2.494297 10 H 4.251562 2.757247 2.701662 2.178885 3.465408 11 H 6.575606 5.086184 4.545752 3.401496 3.904986 12 N 7.867763 6.538237 5.476754 4.170330 3.679201 13 O 8.389661 6.980983 6.109317 4.821667 4.623225 14 O 8.404874 7.185745 5.988565 4.742889 3.928246 15 H 7.208775 5.888968 4.827517 3.535475 3.110903 16 H 6.892747 5.888833 4.483788 3.417895 2.115780 17 H 4.721179 4.039373 2.582073 2.183056 1.084094 18 H 2.503720 2.099420 1.014689 1.998854 2.462112 19 O 2.410403 1.193106 2.312789 2.923044 4.343426 20 H 1.086613 2.114563 3.388255 4.612339 5.752155 21 H 1.093841 2.144337 2.731263 4.018023 4.855541 22 H 1.093904 2.143280 2.734860 4.019557 4.858701 6 7 8 9 10 6 C 0.000000 7 C 1.478971 0.000000 8 C 2.504774 1.479010 0.000000 9 C 2.852804 2.476308 1.347142 0.000000 10 H 3.929490 3.461256 2.115984 1.077787 0.000000 11 H 3.477136 2.195136 1.082778 2.114562 2.455144 12 N 2.532053 1.573949 2.523428 3.688147 4.551482 13 O 3.600675 2.363405 2.738466 4.005711 4.656789 14 O 2.705745 2.370068 3.560471 4.569185 5.508784 15 H 2.101266 1.103518 2.097800 3.124993 4.031073 16 H 1.082201 2.202482 3.481567 3.933900 5.010536 17 H 2.107580 3.446693 3.906565 3.466913 4.348270 18 H 3.801403 4.681321 4.406973 3.326126 3.702574 19 O 5.299115 5.295685 4.153306 2.851065 2.155826 20 H 6.985188 7.389012 6.483517 5.136427 4.661686 21 H 6.157121 6.818699 6.209573 4.924562 4.788535 22 H 6.155609 6.833034 6.194653 4.910849 4.758467 11 12 13 14 15 11 H 0.000000 12 N 2.744740 0.000000 13 O 2.467347 1.208737 0.000000 14 O 3.925988 1.209654 2.175296 0.000000 15 H 2.554074 2.081484 2.706042 2.815818 0.000000 16 H 4.365324 2.770691 3.961482 2.481346 2.566624 17 H 4.987888 4.550081 5.575868 4.578645 4.022268 18 H 5.383754 5.947442 6.716456 6.284139 5.306991 19 O 4.610616 6.492050 6.732653 7.298949 5.872438 20 H 7.089388 8.635972 9.050567 9.253578 7.979626 21 H 7.003834 8.186746 8.799814 8.675922 7.307017 22 H 6.973606 7.978611 8.557663 8.394620 7.549756 16 17 18 19 20 16 H 0.000000 17 H 2.448184 0.000000 18 H 4.499777 2.221991 0.000000 19 O 6.328768 4.827472 3.165125 0.000000 20 H 7.867561 5.770066 3.566273 2.563046 0.000000 21 H 6.913220 4.651926 2.516363 3.115452 1.779948 22 H 6.904453 4.652277 2.528738 3.112071 1.779822 21 22 21 H 0.000000 22 H 1.769803 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 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 -4.602161 0.400564 -0.343488 2 6 0 -3.292234 -0.295981 -0.134233 3 7 0 -2.168043 0.637786 -0.033215 4 6 0 -0.869254 0.389124 0.148495 5 6 0 0.014538 1.529533 0.204743 6 6 0 1.336920 1.372014 0.372406 7 6 0 1.923715 0.031351 0.586067 8 6 0 0.996567 -1.109058 0.420737 9 6 0 -0.329324 -0.940492 0.252246 10 1 0 -0.992409 -1.786172 0.169984 11 1 0 1.424284 -2.102789 0.465078 12 7 0 3.243928 -0.174769 -0.245717 13 8 0 3.609121 -1.320021 -0.372517 14 8 0 3.786365 0.831240 -0.641912 15 1 0 2.323866 -0.006478 1.613783 16 1 0 2.005579 2.222869 0.382416 17 1 0 -0.406147 2.521573 0.085832 18 1 0 -2.425832 1.616171 -0.110032 19 8 0 -3.114029 -1.472629 -0.049115 20 1 0 -5.388881 -0.346505 -0.404222 21 1 0 -4.812451 1.084132 0.484160 22 1 0 -4.583465 0.985041 -1.267967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4051580 0.3620893 0.3251339 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 758.9990277911 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 405 RedAO= T EigKep= 1.09D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384840/Gau-11895.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000038 -0.000011 -0.000047 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) = -645.273348893 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004751 -0.000006829 -0.000001412 2 6 0.000073969 0.000021599 0.000025006 3 7 -0.000038884 -0.000021776 -0.000020863 4 6 -0.000007763 0.000006471 -0.000045242 5 6 0.000030265 0.000011221 0.000032067 6 6 -0.000006965 -0.000007040 -0.000026157 7 6 -0.000003522 -0.000000090 0.000030835 8 6 0.000011430 -0.000008063 -0.000018647 9 6 -0.000023913 -0.000011316 0.000043029 10 1 -0.000000115 0.000003021 -0.000004950 11 1 -0.000003537 -0.000000164 0.000003671 12 7 -0.000022644 0.000011167 0.000012373 13 8 0.000000810 -0.000002011 -0.000012164 14 8 0.000018735 -0.000004397 -0.000005255 15 1 0.000002759 -0.000006501 -0.000003843 16 1 -0.000000059 0.000005748 -0.000001124 17 1 -0.000000844 -0.000001594 -0.000003935 18 1 -0.000000896 0.000006684 -0.000002161 19 8 -0.000024276 -0.000002426 0.000001950 20 1 -0.000001389 0.000001312 -0.000000593 21 1 -0.000000501 0.000003237 -0.000001786 22 1 0.000002088 0.000001748 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073969 RMS 0.000017542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051624 RMS 0.000008419 Search for a local minimum. Step number 20 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 9 8 10 11 12 13 14 15 16 17 18 19 20 DE= -7.45D-08 DEPred=-5.65D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 8.92D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 0 1 1 -1 0 1 1 0 Eigenvalues --- 0.00027 0.00427 0.00537 0.01035 0.01224 Eigenvalues --- 0.01504 0.01574 0.01717 0.01827 0.02221 Eigenvalues --- 0.02420 0.02742 0.02901 0.03681 0.03984 Eigenvalues --- 0.05465 0.06853 0.07234 0.07399 0.07754 Eigenvalues --- 0.14207 0.14905 0.15661 0.15910 0.16000 Eigenvalues --- 0.16013 0.16234 0.16508 0.16575 0.16927 Eigenvalues --- 0.20027 0.21514 0.21946 0.22973 0.23905 Eigenvalues --- 0.24580 0.24959 0.25658 0.29805 0.30430 Eigenvalues --- 0.30694 0.31955 0.32083 0.32199 0.32337 Eigenvalues --- 0.32535 0.33167 0.33238 0.33618 0.34822 Eigenvalues --- 0.39027 0.44566 0.45548 0.50199 0.54557 Eigenvalues --- 0.60350 0.61663 0.91295 0.96477 0.99235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.05012895D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.10363 -0.10363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043396 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83136 0.00000 0.00000 0.00003 0.00003 2.83139 R2 2.05340 0.00000 -0.00000 -0.00000 -0.00000 2.05340 R3 2.06706 0.00000 -0.00000 0.00001 0.00001 2.06707 R4 2.06718 0.00000 -0.00000 0.00000 -0.00000 2.06718 R5 2.76826 -0.00005 -0.00004 -0.00024 -0.00028 2.76798 R6 2.25464 0.00002 0.00001 0.00005 0.00006 2.25470 R7 2.52242 -0.00000 0.00000 0.00002 0.00002 2.52243 R8 1.91748 0.00000 0.00000 0.00001 0.00001 1.91749 R9 2.72853 0.00002 -0.00000 0.00003 0.00002 2.72856 R10 2.71895 0.00004 -0.00001 0.00004 0.00004 2.71899 R11 2.53647 -0.00002 0.00000 -0.00002 -0.00001 2.53646 R12 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R13 2.79485 0.00001 -0.00000 0.00003 0.00002 2.79487 R14 2.04506 0.00000 -0.00000 0.00000 -0.00000 2.04506 R15 2.79492 0.00000 -0.00000 0.00001 0.00001 2.79493 R16 2.97433 -0.00001 0.00000 -0.00001 -0.00001 2.97433 R17 2.08535 -0.00001 -0.00000 -0.00002 -0.00002 2.08532 R18 2.54573 -0.00000 0.00000 0.00000 0.00000 2.54573 R19 2.04615 0.00000 -0.00000 0.00001 0.00001 2.04616 R20 2.03672 0.00000 -0.00000 0.00000 0.00000 2.03672 R21 2.28418 -0.00001 0.00000 0.00001 0.00001 2.28419 R22 2.28591 0.00002 0.00000 0.00002 0.00002 2.28593 A1 1.89776 -0.00000 -0.00001 -0.00002 -0.00002 1.89774 A2 1.93150 0.00000 0.00000 0.00000 0.00000 1.93150 A3 1.92995 0.00000 0.00000 0.00003 0.00003 1.92998 A4 1.91001 -0.00000 -0.00000 -0.00002 -0.00002 1.90999 A5 1.90973 0.00000 0.00000 0.00002 0.00002 1.90975 A6 1.88477 -0.00000 -0.00000 -0.00001 -0.00001 1.88476 A7 1.96518 0.00001 0.00001 0.00007 0.00008 1.96525 A8 2.21308 -0.00001 -0.00002 -0.00010 -0.00012 2.21296 A9 2.10493 0.00001 0.00001 0.00004 0.00004 2.10497 A10 2.26185 0.00001 0.00001 0.00002 0.00003 2.26189 A11 1.99812 -0.00000 -0.00000 -0.00002 -0.00002 1.99810 A12 2.02321 -0.00000 -0.00000 -0.00001 -0.00001 2.02319 A13 2.04176 -0.00000 -0.00000 -0.00001 -0.00001 2.04175 A14 2.14970 0.00001 -0.00000 0.00001 0.00001 2.14971 A15 2.09137 -0.00001 0.00001 -0.00000 0.00000 2.09137 A16 2.11206 0.00000 -0.00000 -0.00000 -0.00001 2.11205 A17 2.07254 -0.00001 0.00000 -0.00001 -0.00001 2.07254 A18 2.09833 0.00000 -0.00000 0.00001 0.00001 2.09834 A19 2.11217 0.00001 -0.00000 0.00003 0.00002 2.11219 A20 2.11486 -0.00001 -0.00000 -0.00002 -0.00003 2.11483 A21 2.05581 -0.00000 0.00001 -0.00000 0.00000 2.05581 A22 2.01982 -0.00000 0.00000 -0.00002 -0.00001 2.01981 A23 1.95537 0.00000 0.00001 -0.00003 -0.00002 1.95535 A24 1.88545 0.00000 0.00001 0.00004 0.00005 1.88550 A25 1.94525 -0.00000 -0.00003 -0.00004 -0.00007 1.94518 A26 1.88072 0.00000 0.00000 0.00004 0.00005 1.88077 A27 1.75536 0.00000 0.00000 0.00002 0.00002 1.75539 A28 2.13469 0.00001 0.00000 0.00003 0.00003 2.13472 A29 2.04367 -0.00000 -0.00001 -0.00002 -0.00003 2.04364 A30 2.10452 -0.00000 0.00001 -0.00000 0.00001 2.10453 A31 2.08747 -0.00000 -0.00001 -0.00001 -0.00002 2.08746 A32 2.08142 -0.00000 -0.00000 -0.00003 -0.00004 2.08139 A33 2.11401 0.00001 0.00001 0.00005 0.00005 2.11406 A34 2.01855 -0.00001 -0.00001 -0.00001 -0.00002 2.01852 A35 2.02674 0.00000 0.00002 0.00001 0.00002 2.02676 A36 2.23716 0.00001 -0.00000 0.00001 0.00001 2.23717 D1 -3.13663 0.00000 0.00000 -0.00013 -0.00013 -3.13676 D2 0.00377 -0.00000 0.00001 -0.00015 -0.00015 0.00362 D3 -1.03824 -0.00000 -0.00000 -0.00016 -0.00017 -1.03841 D4 2.10216 -0.00000 0.00000 -0.00019 -0.00018 2.10197 D5 1.04946 -0.00000 -0.00000 -0.00016 -0.00016 1.04930 D6 -2.09333 -0.00000 0.00001 -0.00018 -0.00018 -2.09350 D7 -3.13862 0.00000 0.00007 0.00044 0.00051 -3.13811 D8 0.00806 0.00000 0.00003 0.00037 0.00040 0.00846 D9 0.00409 0.00000 0.00007 0.00046 0.00053 0.00461 D10 -3.13242 0.00001 0.00002 0.00039 0.00042 -3.13200 D11 3.13908 -0.00000 -0.00004 -0.00006 -0.00010 3.13898 D12 0.02618 0.00000 -0.00004 0.00000 -0.00004 0.02614 D13 -0.00766 -0.00000 0.00000 0.00001 0.00001 -0.00765 D14 -3.12056 0.00000 0.00000 0.00007 0.00007 -3.12048 D15 -3.13090 0.00000 0.00002 0.00012 0.00014 -3.13075 D16 -0.01370 0.00000 0.00003 0.00015 0.00018 -0.01351 D17 -0.01700 0.00000 0.00002 0.00006 0.00009 -0.01691 D18 3.10020 -0.00000 0.00003 0.00009 0.00013 3.10033 D19 3.12886 -0.00000 -0.00002 -0.00022 -0.00024 3.12863 D20 0.01250 -0.00000 -0.00001 -0.00019 -0.00021 0.01230 D21 0.01675 -0.00000 -0.00002 -0.00015 -0.00018 0.01658 D22 -3.09961 -0.00000 -0.00002 -0.00013 -0.00015 -3.09975 D23 -0.06447 0.00000 -0.00000 0.00009 0.00008 -0.06438 D24 3.10615 0.00000 -0.00000 0.00010 0.00010 3.10625 D25 3.10188 0.00000 -0.00001 0.00006 0.00004 3.10192 D26 -0.01069 0.00000 -0.00001 0.00007 0.00006 -0.01063 D27 0.13748 -0.00000 -0.00002 -0.00015 -0.00016 0.13731 D28 2.39372 -0.00000 -0.00005 -0.00025 -0.00030 2.39342 D29 -1.97183 -0.00000 -0.00004 -0.00022 -0.00025 -1.97208 D30 -3.03219 -0.00000 -0.00002 -0.00016 -0.00018 -3.03237 D31 -0.77594 -0.00000 -0.00005 -0.00026 -0.00031 -0.77626 D32 1.14169 -0.00000 -0.00004 -0.00023 -0.00027 1.14143 D33 -0.13942 -0.00000 0.00002 0.00006 0.00007 -0.13935 D34 3.02833 0.00000 0.00001 0.00011 0.00012 3.02845 D35 -2.40058 -0.00000 0.00003 0.00015 0.00018 -2.40040 D36 0.76718 0.00000 0.00003 0.00020 0.00023 0.76740 D37 1.97243 -0.00000 0.00004 0.00012 0.00016 1.97259 D38 -1.14300 0.00000 0.00003 0.00017 0.00021 -1.14279 D39 -2.85359 0.00001 -0.00035 0.00019 -0.00016 -2.85375 D40 0.32587 -0.00000 -0.00037 0.00007 -0.00030 0.32557 D41 -0.55902 0.00000 -0.00036 0.00010 -0.00026 -0.55928 D42 2.62043 -0.00001 -0.00038 -0.00002 -0.00040 2.62004 D43 1.43064 0.00001 -0.00037 0.00015 -0.00022 1.43042 D44 -1.67309 -0.00001 -0.00039 0.00003 -0.00036 -1.67345 D45 0.06558 0.00000 0.00000 0.00009 0.00009 0.06567 D46 -3.10173 0.00000 -0.00000 0.00007 0.00006 -3.10166 D47 -3.10307 0.00000 0.00001 0.00004 0.00004 -3.10303 D48 0.01281 -0.00000 0.00000 0.00001 0.00001 0.01282 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001498 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-2.025069D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4983 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4649 -DE/DX = -0.0001 ! ! R6 R(2,19) 1.1931 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3348 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0147 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4439 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4388 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3422 -DE/DX = 0.0 ! ! R12 R(5,17) 1.0841 -DE/DX = 0.0 ! ! R13 R(6,7) 1.479 -DE/DX = 0.0 ! ! R14 R(6,16) 1.0822 -DE/DX = 0.0 ! ! R15 R(7,8) 1.479 -DE/DX = 0.0 ! ! R16 R(7,12) 1.5739 -DE/DX = 0.0 ! ! R17 R(7,15) 1.1035 -DE/DX = 0.0 ! ! R18 R(8,9) 1.3471 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0828 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0778 -DE/DX = 0.0 ! ! R21 R(12,13) 1.2087 -DE/DX = 0.0 ! ! R22 R(12,14) 1.2097 -DE/DX = 0.0 ! ! A1 A(2,1,20) 108.7338 -DE/DX = 0.0 ! ! A2 A(2,1,21) 110.6665 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.5781 -DE/DX = 0.0 ! ! A4 A(20,1,21) 109.4357 -DE/DX = 0.0 ! ! A5 A(20,1,22) 109.4196 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.9894 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5962 -DE/DX = 0.0 ! ! A8 A(1,2,19) 126.8004 -DE/DX = 0.0 ! ! A9 A(3,2,19) 120.6034 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.5946 -DE/DX = 0.0 ! ! A11 A(2,3,18) 114.4836 -DE/DX = 0.0 ! ! A12 A(4,3,18) 115.9212 -DE/DX = 0.0 ! ! A13 A(3,4,5) 116.9843 -DE/DX = 0.0 ! ! A14 A(3,4,9) 123.1687 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.8267 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.0119 -DE/DX = 0.0 ! ! A17 A(4,5,17) 118.748 -DE/DX = 0.0 ! ! A18 A(6,5,17) 120.2253 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.0184 -DE/DX = 0.0 ! ! A20 A(5,6,16) 121.1724 -DE/DX = 0.0 ! ! A21 A(7,6,16) 117.7892 -DE/DX = 0.0 ! ! A22 A(6,7,8) 115.7274 -DE/DX = 0.0 ! ! A23 A(6,7,12) 112.0343 -DE/DX = 0.0 ! ! A24 A(6,7,15) 108.0283 -DE/DX = 0.0 ! ! A25 A(8,7,12) 111.4545 -DE/DX = 0.0 ! ! A26 A(8,7,15) 107.7573 -DE/DX = 0.0 ! ! A27 A(12,7,15) 100.5749 -DE/DX = 0.0 ! ! A28 A(7,8,9) 122.3087 -DE/DX = 0.0 ! ! A29 A(7,8,11) 117.0938 -DE/DX = 0.0 ! ! A30 A(9,8,11) 120.5804 -DE/DX = 0.0 ! ! A31 A(4,9,8) 119.6035 -DE/DX = 0.0 ! ! A32 A(4,9,10) 119.2567 -DE/DX = 0.0 ! ! A33 A(8,9,10) 121.1237 -DE/DX = 0.0 ! ! A34 A(7,12,13) 115.6542 -DE/DX = 0.0 ! ! A35 A(7,12,14) 116.1237 -DE/DX = 0.0 ! ! A36 A(13,12,14) 128.1798 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) -179.7157 -DE/DX = 0.0 ! ! D2 D(20,1,2,19) 0.2159 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -59.487 -DE/DX = 0.0 ! ! D4 D(21,1,2,19) 120.4446 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 60.1295 -DE/DX = 0.0 ! ! D6 D(22,1,2,19) -119.9388 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.8294 -DE/DX = 0.0 ! ! D8 D(1,2,3,18) 0.462 -DE/DX = 0.0 ! ! D9 D(19,2,3,4) 0.2342 -DE/DX = 0.0 ! ! D10 D(19,2,3,18) -179.4744 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 179.8558 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 1.5002 -DE/DX = 0.0 ! ! D13 D(18,3,4,5) -0.4391 -DE/DX = 0.0 ! ! D14 D(18,3,4,9) -178.7947 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -179.3871 -DE/DX = 0.0 ! ! D16 D(3,4,5,17) -0.7847 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) -0.9738 -DE/DX = 0.0 ! ! D18 D(9,4,5,17) 177.6286 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 179.2707 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 0.7164 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 0.9599 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) -177.5944 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -3.6936 -DE/DX = 0.0 ! ! D24 D(4,5,6,16) 177.9695 -DE/DX = 0.0 ! ! D25 D(17,5,6,7) 177.7245 -DE/DX = 0.0 ! ! D26 D(17,5,6,16) -0.6124 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 7.8768 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) 137.1502 -DE/DX = 0.0 ! ! D29 D(5,6,7,15) -112.9773 -DE/DX = 0.0 ! ! D30 D(16,6,7,8) -173.7317 -DE/DX = 0.0 ! ! D31 D(16,6,7,12) -44.4583 -DE/DX = 0.0 ! ! D32 D(16,6,7,15) 65.4142 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -7.9884 -DE/DX = 0.0 ! ! D34 D(6,7,8,11) 173.5107 -DE/DX = 0.0 ! ! D35 D(12,7,8,9) -137.5432 -DE/DX = 0.0 ! ! D36 D(12,7,8,11) 43.9559 -DE/DX = 0.0 ! ! D37 D(15,7,8,9) 113.0117 -DE/DX = 0.0 ! ! D38 D(15,7,8,11) -65.4891 -DE/DX = 0.0 ! ! D39 D(6,7,12,13) -163.4986 -DE/DX = 0.0 ! ! D40 D(6,7,12,14) 18.6709 -DE/DX = 0.0 ! ! D41 D(8,7,12,13) -32.0297 -DE/DX = 0.0 ! ! D42 D(8,7,12,14) 150.1398 -DE/DX = 0.0 ! ! D43 D(15,7,12,13) 81.9694 -DE/DX = 0.0 ! ! D44 D(15,7,12,14) -95.8611 -DE/DX = 0.0 ! ! D45 D(7,8,9,4) 3.7575 -DE/DX = 0.0 ! ! D46 D(7,8,9,10) -177.7159 -DE/DX = 0.0 ! ! D47 D(11,8,9,4) -177.7928 -DE/DX = 0.0 ! ! D48 D(11,8,9,10) 0.7338 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045806 -0.011927 -0.058456 2 6 0 -0.119159 -0.171389 1.422163 3 7 0 1.059420 0.271823 2.170793 4 6 0 1.277988 0.278309 3.487565 5 6 0 2.555655 0.778534 3.937151 6 6 0 2.865367 0.810119 5.242792 7 6 0 1.879349 0.409821 6.269869 8 6 0 0.626449 -0.187300 5.758834 9 6 0 0.325017 -0.214797 4.446136 10 1 0 -0.610021 -0.622102 4.097667 11 1 0 -0.063943 -0.586831 6.491051 12 7 0 2.526209 -0.482911 7.393220 13 8 0 1.749117 -1.099102 8.084221 14 8 0 3.731563 -0.435247 7.483289 15 1 0 1.610948 1.306988 6.853652 16 1 0 3.834291 1.154066 5.580499 17 1 0 3.275586 1.109634 3.197333 18 1 0 1.814217 0.628645 1.594119 19 8 0 -1.074595 -0.601800 1.992591 20 1 0 -0.861618 -0.352882 -0.549433 21 1 0 0.227474 1.035510 -0.316061 22 1 0 0.895899 -0.600152 -0.416171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498290 0.000000 3 N 2.465254 1.464900 0.000000 4 C 3.765205 2.533798 1.334805 0.000000 5 C 4.784249 3.792380 2.369704 1.443879 0.000000 6 C 6.060438 4.946510 3.603940 2.425575 1.342244 7 C 6.602079 5.275613 4.182554 2.849587 2.456606 8 C 5.848825 4.400329 3.643116 2.408310 2.823685 9 C 4.517794 3.056729 2.439946 1.438807 2.494297 10 H 4.251562 2.757247 2.701662 2.178885 3.465408 11 H 6.575606 5.086184 4.545752 3.401496 3.904986 12 N 7.867763 6.538237 5.476754 4.170330 3.679201 13 O 8.389661 6.980983 6.109317 4.821667 4.623225 14 O 8.404874 7.185745 5.988565 4.742889 3.928246 15 H 7.208775 5.888968 4.827517 3.535475 3.110903 16 H 6.892747 5.888833 4.483788 3.417895 2.115780 17 H 4.721179 4.039373 2.582073 2.183056 1.084094 18 H 2.503720 2.099420 1.014689 1.998854 2.462112 19 O 2.410403 1.193106 2.312789 2.923044 4.343426 20 H 1.086613 2.114563 3.388255 4.612339 5.752155 21 H 1.093841 2.144337 2.731263 4.018023 4.855541 22 H 1.093904 2.143280 2.734860 4.019557 4.858701 6 7 8 9 10 6 C 0.000000 7 C 1.478971 0.000000 8 C 2.504774 1.479010 0.000000 9 C 2.852804 2.476308 1.347142 0.000000 10 H 3.929490 3.461256 2.115984 1.077787 0.000000 11 H 3.477136 2.195136 1.082778 2.114562 2.455144 12 N 2.532053 1.573949 2.523428 3.688147 4.551482 13 O 3.600675 2.363405 2.738466 4.005711 4.656789 14 O 2.705745 2.370068 3.560471 4.569185 5.508784 15 H 2.101266 1.103518 2.097800 3.124993 4.031073 16 H 1.082201 2.202482 3.481567 3.933900 5.010536 17 H 2.107580 3.446693 3.906565 3.466913 4.348270 18 H 3.801403 4.681321 4.406973 3.326126 3.702574 19 O 5.299115 5.295685 4.153306 2.851065 2.155826 20 H 6.985188 7.389012 6.483517 5.136427 4.661686 21 H 6.157121 6.818699 6.209573 4.924562 4.788535 22 H 6.155609 6.833034 6.194653 4.910849 4.758467 11 12 13 14 15 11 H 0.000000 12 N 2.744740 0.000000 13 O 2.467347 1.208737 0.000000 14 O 3.925988 1.209654 2.175296 0.000000 15 H 2.554074 2.081484 2.706042 2.815818 0.000000 16 H 4.365324 2.770691 3.961482 2.481346 2.566624 17 H 4.987888 4.550081 5.575868 4.578645 4.022268 18 H 5.383754 5.947442 6.716456 6.284139 5.306991 19 O 4.610616 6.492050 6.732653 7.298949 5.872438 20 H 7.089388 8.635972 9.050567 9.253578 7.979626 21 H 7.003834 8.186746 8.799814 8.675922 7.307017 22 H 6.973606 7.978611 8.557663 8.394620 7.549756 16 17 18 19 20 16 H 0.000000 17 H 2.448184 0.000000 18 H 4.499777 2.221991 0.000000 19 O 6.328768 4.827472 3.165125 0.000000 20 H 7.867561 5.770066 3.566273 2.563046 0.000000 21 H 6.913220 4.651926 2.516363 3.115452 1.779948 22 H 6.904453 4.652277 2.528738 3.112071 1.779822 21 22 21 H 0.000000 22 H 1.769803 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 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 -4.602161 0.400564 -0.343488 2 6 0 -3.292234 -0.295981 -0.134233 3 7 0 -2.168043 0.637786 -0.033215 4 6 0 -0.869254 0.389124 0.148495 5 6 0 0.014538 1.529533 0.204743 6 6 0 1.336920 1.372014 0.372406 7 6 0 1.923715 0.031351 0.586067 8 6 0 0.996567 -1.109058 0.420737 9 6 0 -0.329324 -0.940492 0.252246 10 1 0 -0.992409 -1.786172 0.169984 11 1 0 1.424284 -2.102789 0.465078 12 7 0 3.243928 -0.174769 -0.245717 13 8 0 3.609121 -1.320021 -0.372517 14 8 0 3.786365 0.831240 -0.641912 15 1 0 2.323866 -0.006478 1.613783 16 1 0 2.005579 2.222869 0.382416 17 1 0 -0.406147 2.521573 0.085832 18 1 0 -2.425832 1.616171 -0.110032 19 8 0 -3.114029 -1.472629 -0.049115 20 1 0 -5.388881 -0.346505 -0.404222 21 1 0 -4.812451 1.084132 0.484160 22 1 0 -4.583465 0.985041 -1.267967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4051580 0.3620893 0.3251339 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.32240 -19.32211 -19.29646 -14.71423 -14.57373 Alpha occ. eigenvalues -- -10.47537 -10.46775 -10.42433 -10.39671 -10.39543 Alpha occ. eigenvalues -- -10.38479 -10.37392 -10.33671 -1.40081 -1.25252 Alpha occ. eigenvalues -- -1.23398 -1.16694 -1.06640 -0.98158 -0.96857 Alpha occ. eigenvalues -- -0.92631 -0.86335 -0.83198 -0.79795 -0.76714 Alpha occ. eigenvalues -- -0.74862 -0.72556 -0.71577 -0.68225 -0.67147 Alpha occ. eigenvalues -- -0.66514 -0.64612 -0.64559 -0.63411 -0.62984 Alpha occ. eigenvalues -- -0.60884 -0.59870 -0.58272 -0.56519 -0.54664 Alpha occ. eigenvalues -- -0.54009 -0.49159 -0.48378 -0.47402 -0.45870 Alpha occ. eigenvalues -- -0.45730 -0.45347 Alpha virt. eigenvalues -- -0.30093 -0.22446 -0.20586 -0.17662 -0.15519 Alpha virt. eigenvalues -- -0.12880 -0.12481 -0.11189 -0.09298 -0.09055 Alpha virt. eigenvalues -- -0.08531 -0.08395 -0.06859 -0.06419 -0.05513 Alpha virt. eigenvalues -- -0.05166 -0.04651 -0.04371 -0.03977 -0.03090 Alpha virt. eigenvalues -- -0.02094 -0.01416 -0.01126 -0.00787 -0.00652 Alpha virt. eigenvalues -- 0.00396 0.00577 0.01225 0.01564 0.01798 Alpha virt. eigenvalues -- 0.02993 0.03309 0.03803 0.04502 0.05007 Alpha virt. eigenvalues -- 0.05203 0.05707 0.06184 0.06550 0.06771 Alpha virt. eigenvalues -- 0.07141 0.08052 0.08078 0.08678 0.08957 Alpha virt. eigenvalues -- 0.09490 0.10424 0.10786 0.11301 0.11855 Alpha virt. eigenvalues -- 0.12112 0.12709 0.13229 0.14168 0.14655 Alpha virt. eigenvalues -- 0.14861 0.15814 0.15938 0.16525 0.17293 Alpha virt. eigenvalues -- 0.17514 0.17831 0.18154 0.19584 0.20183 Alpha virt. eigenvalues -- 0.20880 0.21755 0.22975 0.23294 0.23558 Alpha virt. eigenvalues -- 0.24664 0.25425 0.26685 0.27154 0.28493 Alpha virt. eigenvalues -- 0.28924 0.30201 0.31626 0.31739 0.33102 Alpha virt. eigenvalues -- 0.34319 0.34845 0.35491 0.36455 0.36668 Alpha virt. eigenvalues -- 0.37218 0.37633 0.38283 0.39402 0.39824 Alpha virt. eigenvalues -- 0.40702 0.40889 0.42967 0.44340 0.45428 Alpha virt. eigenvalues -- 0.46091 0.46357 0.47719 0.48469 0.48859 Alpha virt. eigenvalues -- 0.49325 0.50183 0.50806 0.52311 0.52589 Alpha virt. eigenvalues -- 0.52867 0.54718 0.55197 0.55766 0.56275 Alpha virt. eigenvalues -- 0.57303 0.58230 0.59462 0.60457 0.61469 Alpha virt. eigenvalues -- 0.61868 0.63652 0.64987 0.65765 0.66749 Alpha virt. eigenvalues -- 0.68639 0.69472 0.69796 0.70310 0.71826 Alpha virt. eigenvalues -- 0.72433 0.74458 0.77232 0.78052 0.80809 Alpha virt. eigenvalues -- 0.82490 0.83576 0.85509 0.86161 0.87554 Alpha virt. eigenvalues -- 0.89159 0.89868 0.91048 0.91753 0.93639 Alpha virt. eigenvalues -- 0.95020 0.95613 0.96566 0.96904 0.97534 Alpha virt. eigenvalues -- 0.98929 0.99519 1.00512 1.01350 1.01660 Alpha virt. eigenvalues -- 1.02000 1.03850 1.05267 1.06279 1.06851 Alpha virt. eigenvalues -- 1.08684 1.10627 1.11735 1.12500 1.13815 Alpha virt. eigenvalues -- 1.14550 1.15165 1.16743 1.17884 1.18539 Alpha virt. eigenvalues -- 1.20405 1.20986 1.22684 1.25780 1.28702 Alpha virt. eigenvalues -- 1.29159 1.30888 1.32109 1.33928 1.35283 Alpha virt. eigenvalues -- 1.36045 1.37306 1.40203 1.41885 1.43726 Alpha virt. eigenvalues -- 1.45843 1.48805 1.49278 1.49871 1.52451 Alpha virt. eigenvalues -- 1.54838 1.56201 1.57035 1.58077 1.59850 Alpha virt. eigenvalues -- 1.60483 1.62042 1.63454 1.65459 1.66885 Alpha virt. eigenvalues -- 1.69963 1.72022 1.74262 1.76287 1.77926 Alpha virt. eigenvalues -- 1.79423 1.82834 1.84781 1.85978 1.89301 Alpha virt. eigenvalues -- 1.91519 1.95675 1.97048 1.99740 2.02939 Alpha virt. eigenvalues -- 2.05987 2.08251 2.10186 2.14106 2.16057 Alpha virt. eigenvalues -- 2.17982 2.20211 2.21618 2.23001 2.23998 Alpha virt. eigenvalues -- 2.31070 2.34474 2.36983 2.38376 2.38854 Alpha virt. eigenvalues -- 2.42141 2.44604 2.45436 2.47383 2.48919 Alpha virt. eigenvalues -- 2.54573 2.55892 2.57467 2.58065 2.59367 Alpha virt. eigenvalues -- 2.60303 2.63315 2.64886 2.66273 2.70088 Alpha virt. eigenvalues -- 2.70747 2.72406 2.75669 2.76486 2.79928 Alpha virt. eigenvalues -- 2.85547 2.88634 2.91130 2.95094 2.96804 Alpha virt. eigenvalues -- 2.97823 2.98735 3.00786 3.02755 3.06620 Alpha virt. eigenvalues -- 3.08500 3.10560 3.12078 3.13629 3.17241 Alpha virt. eigenvalues -- 3.18663 3.19824 3.22068 3.22419 3.27157 Alpha virt. eigenvalues -- 3.27551 3.27846 3.28945 3.29376 3.30785 Alpha virt. eigenvalues -- 3.33086 3.34498 3.37200 3.37902 3.38918 Alpha virt. eigenvalues -- 3.41143 3.43422 3.44099 3.45703 3.47112 Alpha virt. eigenvalues -- 3.49319 3.53501 3.55113 3.56850 3.58075 Alpha virt. eigenvalues -- 3.58941 3.60780 3.62526 3.63565 3.67295 Alpha virt. eigenvalues -- 3.69584 3.71441 3.73884 3.75627 3.78451 Alpha virt. eigenvalues -- 3.84820 3.89181 3.97354 4.03834 4.06731 Alpha virt. eigenvalues -- 4.13023 4.18051 4.21119 4.24606 4.31669 Alpha virt. eigenvalues -- 4.39731 4.47590 4.60950 4.67858 4.69526 Alpha virt. eigenvalues -- 4.75561 4.78650 4.80486 4.83394 4.85250 Alpha virt. eigenvalues -- 4.89043 4.90389 4.91026 4.92238 4.94976 Alpha virt. eigenvalues -- 4.96624 5.15163 5.16556 5.24968 5.27488 Alpha virt. eigenvalues -- 5.38127 5.52695 5.80472 5.94703 6.18668 Alpha virt. eigenvalues -- 6.57690 6.62602 6.64323 6.65244 6.66341 Alpha virt. eigenvalues -- 6.73924 6.78757 6.82284 6.87805 6.88676 Alpha virt. eigenvalues -- 7.01579 7.06202 7.11121 7.11703 7.13822 Alpha virt. eigenvalues -- 23.55081 23.73647 23.74881 23.80402 23.83803 Alpha virt. eigenvalues -- 23.90267 23.92575 24.11447 35.38064 35.50487 Alpha virt. eigenvalues -- 49.78445 49.85626 49.86442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.693347 -0.111251 -0.093415 -0.092782 0.035578 -0.029591 2 C -0.111251 4.890597 0.343222 0.064282 -0.088383 0.009827 3 N -0.093415 0.343222 6.629233 0.026328 -0.193214 0.072737 4 C -0.092782 0.064282 0.026328 8.635634 -0.526777 0.268141 5 C 0.035578 -0.088383 -0.193214 -0.526777 10.015061 -0.662076 6 C -0.029591 0.009827 0.072737 0.268141 -0.662076 7.046741 7 C 0.019206 -0.023793 0.000694 -1.834052 0.507761 -0.772125 8 C -0.033832 -0.028095 0.124080 -0.556217 -1.734897 -0.109341 9 C 0.046334 -0.057850 0.001875 -0.126193 -1.084507 -0.237033 10 H 0.000529 -0.001374 0.004482 -0.113023 -0.008837 -0.009288 11 H 0.000119 0.000885 -0.000022 0.015882 -0.002169 0.007656 12 N -0.000692 -0.000747 -0.000022 0.083714 -0.069337 0.178952 13 O 0.000044 -0.000178 -0.000149 -0.008742 0.008369 -0.080160 14 O 0.000008 0.000080 0.000061 -0.004120 0.117589 0.075127 15 H -0.000058 -0.000138 0.000705 0.002091 -0.011383 -0.023190 16 H 0.000072 -0.000085 -0.000548 0.021180 -0.032138 0.387175 17 H -0.001817 0.004822 0.002612 -0.063229 0.413551 -0.038057 18 H 0.028913 -0.041289 0.355633 -0.106663 0.039249 -0.002430 19 O 0.048796 0.392835 0.019948 -0.415282 -0.060936 -0.005603 20 H 0.427770 -0.051154 0.001936 -0.001686 0.000014 0.000138 21 H 0.373648 -0.008863 0.009854 -0.004590 -0.010307 -0.000690 22 H 0.366735 -0.005976 0.010068 -0.001615 -0.002908 0.000056 7 8 9 10 11 12 1 C 0.019206 -0.033832 0.046334 0.000529 0.000119 -0.000692 2 C -0.023793 -0.028095 -0.057850 -0.001374 0.000885 -0.000747 3 N 0.000694 0.124080 0.001875 0.004482 -0.000022 -0.000022 4 C -1.834052 -0.556217 -0.126193 -0.113023 0.015882 0.083714 5 C 0.507761 -1.734897 -1.084507 -0.008837 -0.002169 -0.069337 6 C -0.772125 -0.109341 -0.237033 -0.009288 0.007656 0.178952 7 C 8.735206 -1.102824 0.278055 0.024232 -0.022360 -0.196812 8 C -1.102824 12.842569 -3.754329 -0.019038 0.390577 0.247108 9 C 0.278055 -3.754329 10.166760 0.480601 -0.029636 -0.190298 10 H 0.024232 -0.019038 0.480601 0.453972 -0.004529 -0.000213 11 H -0.022360 0.390577 -0.029636 -0.004529 0.468081 -0.009042 12 N -0.196812 0.247108 -0.190298 -0.000213 -0.009042 5.907004 13 O -0.127410 -0.014954 0.205920 0.000027 0.002854 0.424644 14 O -0.140108 -0.052466 -0.025056 0.000039 -0.000145 0.436390 15 H 0.380958 0.002641 -0.037295 -0.000227 -0.001328 0.003240 16 H -0.017306 0.011509 -0.005983 0.000053 -0.000207 -0.008298 17 H 0.016690 -0.004261 0.014724 -0.000191 0.000054 -0.000462 18 H 0.008193 0.001264 0.017324 -0.000300 0.000028 -0.000116 19 O 0.018115 0.104386 0.263175 0.002224 0.000067 -0.000193 20 H -0.000069 0.000948 0.001021 0.000037 -0.000000 0.000000 21 H -0.000349 0.001025 0.008764 -0.000002 -0.000000 0.000001 22 H -0.000279 0.000883 0.001889 -0.000009 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000044 0.000008 -0.000058 0.000072 -0.001817 0.028913 2 C -0.000178 0.000080 -0.000138 -0.000085 0.004822 -0.041289 3 N -0.000149 0.000061 0.000705 -0.000548 0.002612 0.355633 4 C -0.008742 -0.004120 0.002091 0.021180 -0.063229 -0.106663 5 C 0.008369 0.117589 -0.011383 -0.032138 0.413551 0.039249 6 C -0.080160 0.075127 -0.023190 0.387175 -0.038057 -0.002430 7 C -0.127410 -0.140108 0.380958 -0.017306 0.016690 0.008193 8 C -0.014954 -0.052466 0.002641 0.011509 -0.004261 0.001264 9 C 0.205920 -0.025056 -0.037295 -0.005983 0.014724 0.017324 10 H 0.000027 0.000039 -0.000227 0.000053 -0.000191 -0.000300 11 H 0.002854 -0.000145 -0.001328 -0.000207 0.000054 0.000028 12 N 0.424644 0.436390 0.003240 -0.008298 -0.000462 -0.000116 13 O 7.781254 -0.045992 -0.008827 -0.000006 0.000028 0.000001 14 O -0.045992 7.790429 -0.003689 -0.000863 0.000125 0.000010 15 H -0.008827 -0.003689 0.490033 -0.001590 -0.000316 -0.000016 16 H -0.000006 -0.000863 -0.001590 0.475181 -0.006123 -0.000096 17 H 0.000028 0.000125 -0.000316 -0.006123 0.520382 0.011296 18 H 0.000001 0.000010 -0.000016 -0.000096 0.011296 0.407987 19 O 0.000014 -0.000004 -0.000029 -0.000009 0.000076 0.006197 20 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000445 21 H -0.000000 -0.000000 0.000000 -0.000000 0.000024 0.000423 22 H 0.000000 -0.000000 0.000000 -0.000000 0.000013 -0.000163 19 20 21 22 1 C 0.048796 0.427770 0.373648 0.366735 2 C 0.392835 -0.051154 -0.008863 -0.005976 3 N 0.019948 0.001936 0.009854 0.010068 4 C -0.415282 -0.001686 -0.004590 -0.001615 5 C -0.060936 0.000014 -0.010307 -0.002908 6 C -0.005603 0.000138 -0.000690 0.000056 7 C 0.018115 -0.000069 -0.000349 -0.000279 8 C 0.104386 0.000948 0.001025 0.000883 9 C 0.263175 0.001021 0.008764 0.001889 10 H 0.002224 0.000037 -0.000002 -0.000009 11 H 0.000067 -0.000000 -0.000000 -0.000000 12 N -0.000193 0.000000 0.000001 0.000000 13 O 0.000014 -0.000000 -0.000000 0.000000 14 O -0.000004 -0.000000 -0.000000 -0.000000 15 H -0.000029 0.000000 0.000000 0.000000 16 H -0.000009 0.000000 -0.000000 -0.000000 17 H 0.000076 -0.000000 0.000024 0.000013 18 H 0.006197 -0.000445 0.000423 -0.000163 19 O 7.966428 0.006166 -0.001324 -0.001185 20 H 0.006166 0.454846 -0.015822 -0.015770 21 H -0.001324 -0.015822 0.502117 -0.029042 22 H -0.001185 -0.015770 -0.029042 0.501000 Mulliken charges: 1 1 C -0.677660 2 C 0.712626 3 N -0.316098 4 C 0.737719 5 C -0.649301 6 C -0.076967 7 C 0.248379 8 C -0.316736 9 C 0.061737 10 H 0.190836 11 H 0.183235 12 N 0.195177 13 O -0.136738 14 O -0.147415 15 H 0.208415 16 H 0.178082 17 H 0.130061 18 H 0.275000 19 O -0.343865 20 H 0.192072 21 H 0.175134 22 H 0.176305 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134149 2 C 0.712626 3 N -0.041098 4 C 0.737719 5 C -0.519240 6 C 0.101115 7 C 0.456794 8 C -0.133501 9 C 0.252574 12 N 0.195177 13 O -0.136738 14 O -0.147415 19 O -0.343865 Electronic spatial extent (au): = 3169.4077 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6272 Y= 4.2917 Z= 1.9941 Tot= 7.3526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0067 YY= -63.6329 ZZ= -70.5776 XY= -9.3523 XZ= 9.5433 YZ= -0.4330 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.3990 YY= -4.2272 ZZ= -11.1719 XY= -9.3523 XZ= 9.5433 YZ= -0.4330 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -153.8752 YYY= 14.3764 ZZZ= -2.7543 XYY= 2.0904 XXY= 38.3193 XXZ= 10.3030 XZZ= 5.3181 YZZ= -2.0120 YYZ= 1.9133 XYZ= 2.0421 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2767.0842 YYYY= -459.0947 ZZZZ= -130.1757 XXXY= -87.0769 XXXZ= 115.3319 YYYX= -19.5297 YYYZ= -3.0659 ZZZX= 2.9391 ZZZY= -1.7743 XXYY= -644.0083 XXZZ= -540.0276 YYZZ= -113.2440 XXYZ= 0.5147 YYXZ= 6.1774 ZZXY= -4.6682 N-N= 7.589990277911D+02 E-N=-3.009819605914D+03 KE= 6.428646012715D+02 B after Tr= -0.032569 0.263947 -0.003579 Rot= 0.999866 -0.013899 -0.005704 0.006523 Ang= -1.88 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 N,7,B11,6,A10,5,D9,0 O,12,B12,7,A11,6,D10,0 O,12,B13,7,A12,6,D11,0 H,7,B14,6,A13,5,D12,0 H,6,B15,7,A14,8,D13,0 H,5,B16,6,A15,7,D14,0 H,3,B17,4,A16,5,D15,0 O,2,B18,3,A17,4,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.49828992 B2=1.46489989 B3=1.33480461 B4=1.44387851 B5=1.34224355 B6=1.47897115 B7=1.47900968 B8=1.43880722 B9=1.07778691 B10=1.08277828 B11=1.57394864 B12=1.20873729 B13=1.209654 B14=1.10351769 B15=1.08220092 B16=1.08409356 B17=1.01468883 B18=1.19310573 B19=1.08661289 B20=1.09384082 B21=1.09390403 A1=112.5962365 A2=129.59463904 A3=116.98430842 A4=121.01185242 A5=121.01840729 A6=115.72742334 A7=119.82665035 A8=119.25665522 A9=120.58037954 A10=112.03434266 A11=115.65421559 A12=116.12369965 A13=108.02833683 A14=117.78921885 A15=120.22528322 A16=115.92116804 A17=120.6033674 A18=108.73381353 A19=110.66653141 A20=110.57805492 D1=-179.82940206 D2=179.85575991 D3=-179.38709352 D4=-3.69360182 D5=7.8767788 D6=-0.97378739 D7=-177.59437515 D8=-177.79280704 D9=137.15016119 D10=-163.49862075 D11=18.67091229 D12=-112.97734234 D13=-173.73165356 D14=177.72452121 D15=-0.43913591 D16=0.23415883 D17=-179.71574609 D18=-59.48702776 D19=60.12953743 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C8H9N2O3(1+)\ESSELMAN\0 4-May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H9O3N2(+1) para nitra tion arenium acetanilide\\1,1\C,0.0458064271,-0.0119272642,-0.05845574 36\C,-0.1191586671,-0.1713893636,1.4221627225\N,1.0594200344,0.2718228 812,2.1707927004\C,1.2779877815,0.2783090441,3.487565045\C,2.555654754 4,0.7785337664,3.9371509358\C,2.8653669173,0.8101185281,5.242791976\C, 1.879349496,0.4098210347,6.2698690091\C,0.6264494736,-0.1873003189,5.7 588335474\C,0.3250169309,-0.2147974264,4.4461362583\H,-0.6100213111,-0 .6221019118,4.0976665051\H,-0.0639433758,-0.5868310616,6.4910505286\N, 2.5262085499,-0.4829110169,7.3932198752\O,1.7491170801,-1.0991022557,8 .0842213445\O,3.7315626519,-0.4352469171,7.4832888256\H,1.6109479216,1 .3069882357,6.8536522733\H,3.8342905484,1.1540660158,5.5804988817\H,3. 2755856457,1.1096338161,3.1973326439\H,1.8142170847,0.6286452432,1.594 1189256\O,-1.0745952977,-0.6018004822,1.9925909762\H,-0.8616175482,-0. 3528824638,-0.5494331831\H,0.2274735827,1.0355096438,-0.316061447\H,0. 8958989717,-0.6001521931,-0.4161708863\\Version=ES64L-G16RevC.01\State =1-A\HF=-645.2733489\RMSD=2.462e-09\RMSF=1.754e-05\Dipole=0.278023,1.5 160505,-2.4478977\Quadrupole=-8.0847132,-7.8661472,15.9508604,3.019553 8,-1.0323336,1.6570046\PG=C01 [X(C8H9N2O3)]\\@ The archive entry for this job was punched. The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 4 hours 54 minutes 24.2 seconds. Elapsed time: 0 days 0 hours 18 minutes 34.9 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Mon May 4 19:59:47 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/384840/Gau-11895.chk" ----------------------------------------------- C8H9O3N2(+1) para nitration arenium acetanilide ----------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0458064271,-0.0119272642,-0.0584557436 C,0,-0.1191586671,-0.1713893636,1.4221627225 N,0,1.0594200344,0.2718228812,2.1707927004 C,0,1.2779877815,0.2783090441,3.487565045 C,0,2.5556547544,0.7785337664,3.9371509358 C,0,2.8653669173,0.8101185281,5.242791976 C,0,1.879349496,0.4098210347,6.2698690091 C,0,0.6264494736,-0.1873003189,5.7588335474 C,0,0.3250169309,-0.2147974264,4.4461362583 H,0,-0.6100213111,-0.6221019118,4.0976665051 H,0,-0.0639433758,-0.5868310616,6.4910505286 N,0,2.5262085499,-0.4829110169,7.3932198752 O,0,1.7491170801,-1.0991022557,8.0842213445 O,0,3.7315626519,-0.4352469171,7.4832888256 H,0,1.6109479216,1.3069882357,6.8536522733 H,0,3.8342905484,1.1540660158,5.5804988817 H,0,3.2755856457,1.1096338161,3.1973326439 H,0,1.8142170847,0.6286452432,1.5941189256 O,0,-1.0745952977,-0.6018004822,1.9925909762 H,0,-0.8616175482,-0.3528824638,-0.5494331831 H,0,0.2274735827,1.0355096438,-0.316061447 H,0,0.8958989717,-0.6001521931,-0.4161708863 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4983 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0866 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0938 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0939 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4649 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.1931 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3348 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0147 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4439 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4388 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3422 calculate D2E/DX2 analytically ! ! R12 R(5,17) 1.0841 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.479 calculate D2E/DX2 analytically ! ! R14 R(6,16) 1.0822 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.479 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.5739 calculate D2E/DX2 analytically ! ! R17 R(7,15) 1.1035 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.3471 calculate D2E/DX2 analytically ! ! R19 R(8,11) 1.0828 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.0778 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.2087 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.2097 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 108.7338 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 110.6665 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 110.5781 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 109.4357 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 109.4196 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 107.9894 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.5962 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 126.8004 calculate D2E/DX2 analytically ! ! A9 A(3,2,19) 120.6034 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 129.5946 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 114.4836 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 115.9212 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 116.9843 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 123.1687 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 119.8267 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.0119 calculate D2E/DX2 analytically ! ! A17 A(4,5,17) 118.748 calculate D2E/DX2 analytically ! ! A18 A(6,5,17) 120.2253 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 121.0184 calculate D2E/DX2 analytically ! ! A20 A(5,6,16) 121.1724 calculate D2E/DX2 analytically ! ! A21 A(7,6,16) 117.7892 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 115.7274 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 112.0343 calculate D2E/DX2 analytically ! ! A24 A(6,7,15) 108.0283 calculate D2E/DX2 analytically ! ! A25 A(8,7,12) 111.4545 calculate D2E/DX2 analytically ! ! A26 A(8,7,15) 107.7573 calculate D2E/DX2 analytically ! ! A27 A(12,7,15) 100.5749 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 122.3087 calculate D2E/DX2 analytically ! ! A29 A(7,8,11) 117.0938 calculate D2E/DX2 analytically ! ! A30 A(9,8,11) 120.5804 calculate D2E/DX2 analytically ! ! A31 A(4,9,8) 119.6035 calculate D2E/DX2 analytically ! ! A32 A(4,9,10) 119.2567 calculate D2E/DX2 analytically ! ! A33 A(8,9,10) 121.1237 calculate D2E/DX2 analytically ! ! A34 A(7,12,13) 115.6542 calculate D2E/DX2 analytically ! ! A35 A(7,12,14) 116.1237 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 128.1798 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) -179.7157 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,19) 0.2159 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) -59.487 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,19) 120.4446 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) 60.1295 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,19) -119.9388 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.8294 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,18) 0.462 calculate D2E/DX2 analytically ! ! D9 D(19,2,3,4) 0.2342 calculate D2E/DX2 analytically ! ! D10 D(19,2,3,18) -179.4744 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 179.8558 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) 1.5002 calculate D2E/DX2 analytically ! ! D13 D(18,3,4,5) -0.4391 calculate D2E/DX2 analytically ! ! D14 D(18,3,4,9) -178.7947 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) -179.3871 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,17) -0.7847 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) -0.9738 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,17) 177.6286 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,8) 179.2707 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,10) 0.7164 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) 0.9599 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) -177.5944 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -3.6936 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,16) 177.9695 calculate D2E/DX2 analytically ! ! D25 D(17,5,6,7) 177.7245 calculate D2E/DX2 analytically ! ! D26 D(17,5,6,16) -0.6124 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 7.8768 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,12) 137.1502 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,15) -112.9773 calculate D2E/DX2 analytically ! ! D30 D(16,6,7,8) -173.7317 calculate D2E/DX2 analytically ! ! D31 D(16,6,7,12) -44.4583 calculate D2E/DX2 analytically ! ! D32 D(16,6,7,15) 65.4142 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) -7.9884 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,11) 173.5107 calculate D2E/DX2 analytically ! ! D35 D(12,7,8,9) -137.5432 calculate D2E/DX2 analytically ! ! D36 D(12,7,8,11) 43.9559 calculate D2E/DX2 analytically ! ! D37 D(15,7,8,9) 113.0117 calculate D2E/DX2 analytically ! ! D38 D(15,7,8,11) -65.4891 calculate D2E/DX2 analytically ! ! D39 D(6,7,12,13) -163.4986 calculate D2E/DX2 analytically ! ! D40 D(6,7,12,14) 18.6709 calculate D2E/DX2 analytically ! ! D41 D(8,7,12,13) -32.0297 calculate D2E/DX2 analytically ! ! D42 D(8,7,12,14) 150.1398 calculate D2E/DX2 analytically ! ! D43 D(15,7,12,13) 81.9694 calculate D2E/DX2 analytically ! ! D44 D(15,7,12,14) -95.8611 calculate D2E/DX2 analytically ! ! D45 D(7,8,9,4) 3.7575 calculate D2E/DX2 analytically ! ! D46 D(7,8,9,10) -177.7159 calculate D2E/DX2 analytically ! ! D47 D(11,8,9,4) -177.7928 calculate D2E/DX2 analytically ! ! D48 D(11,8,9,10) 0.7338 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 0.045806 -0.011927 -0.058456 2 6 0 -0.119159 -0.171389 1.422163 3 7 0 1.059420 0.271823 2.170793 4 6 0 1.277988 0.278309 3.487565 5 6 0 2.555655 0.778534 3.937151 6 6 0 2.865367 0.810119 5.242792 7 6 0 1.879349 0.409821 6.269869 8 6 0 0.626449 -0.187300 5.758834 9 6 0 0.325017 -0.214797 4.446136 10 1 0 -0.610021 -0.622102 4.097667 11 1 0 -0.063943 -0.586831 6.491051 12 7 0 2.526209 -0.482911 7.393220 13 8 0 1.749117 -1.099102 8.084221 14 8 0 3.731563 -0.435247 7.483289 15 1 0 1.610948 1.306988 6.853652 16 1 0 3.834291 1.154066 5.580499 17 1 0 3.275586 1.109634 3.197333 18 1 0 1.814217 0.628645 1.594119 19 8 0 -1.074595 -0.601800 1.992591 20 1 0 -0.861618 -0.352882 -0.549433 21 1 0 0.227474 1.035510 -0.316061 22 1 0 0.895899 -0.600152 -0.416171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498290 0.000000 3 N 2.465254 1.464900 0.000000 4 C 3.765205 2.533798 1.334805 0.000000 5 C 4.784249 3.792380 2.369704 1.443879 0.000000 6 C 6.060438 4.946510 3.603940 2.425575 1.342244 7 C 6.602079 5.275613 4.182554 2.849587 2.456606 8 C 5.848825 4.400329 3.643116 2.408310 2.823685 9 C 4.517794 3.056729 2.439946 1.438807 2.494297 10 H 4.251562 2.757247 2.701662 2.178885 3.465408 11 H 6.575606 5.086184 4.545752 3.401496 3.904986 12 N 7.867763 6.538237 5.476754 4.170330 3.679201 13 O 8.389661 6.980983 6.109317 4.821667 4.623225 14 O 8.404874 7.185745 5.988565 4.742889 3.928246 15 H 7.208775 5.888968 4.827517 3.535475 3.110903 16 H 6.892747 5.888833 4.483788 3.417895 2.115780 17 H 4.721179 4.039373 2.582073 2.183056 1.084094 18 H 2.503720 2.099420 1.014689 1.998854 2.462112 19 O 2.410403 1.193106 2.312789 2.923044 4.343426 20 H 1.086613 2.114563 3.388255 4.612339 5.752155 21 H 1.093841 2.144337 2.731263 4.018023 4.855541 22 H 1.093904 2.143280 2.734860 4.019557 4.858701 6 7 8 9 10 6 C 0.000000 7 C 1.478971 0.000000 8 C 2.504774 1.479010 0.000000 9 C 2.852804 2.476308 1.347142 0.000000 10 H 3.929490 3.461256 2.115984 1.077787 0.000000 11 H 3.477136 2.195136 1.082778 2.114562 2.455144 12 N 2.532053 1.573949 2.523428 3.688147 4.551482 13 O 3.600675 2.363405 2.738466 4.005711 4.656789 14 O 2.705745 2.370068 3.560471 4.569185 5.508784 15 H 2.101266 1.103518 2.097800 3.124993 4.031073 16 H 1.082201 2.202482 3.481567 3.933900 5.010536 17 H 2.107580 3.446693 3.906565 3.466913 4.348270 18 H 3.801403 4.681321 4.406973 3.326126 3.702574 19 O 5.299115 5.295685 4.153306 2.851065 2.155826 20 H 6.985188 7.389012 6.483517 5.136427 4.661686 21 H 6.157121 6.818699 6.209573 4.924562 4.788535 22 H 6.155609 6.833034 6.194653 4.910849 4.758467 11 12 13 14 15 11 H 0.000000 12 N 2.744740 0.000000 13 O 2.467347 1.208737 0.000000 14 O 3.925988 1.209654 2.175296 0.000000 15 H 2.554074 2.081484 2.706042 2.815818 0.000000 16 H 4.365324 2.770691 3.961482 2.481346 2.566624 17 H 4.987888 4.550081 5.575868 4.578645 4.022268 18 H 5.383754 5.947442 6.716456 6.284139 5.306991 19 O 4.610616 6.492050 6.732653 7.298949 5.872438 20 H 7.089388 8.635972 9.050567 9.253578 7.979626 21 H 7.003834 8.186746 8.799814 8.675922 7.307017 22 H 6.973606 7.978611 8.557663 8.394620 7.549756 16 17 18 19 20 16 H 0.000000 17 H 2.448184 0.000000 18 H 4.499777 2.221991 0.000000 19 O 6.328768 4.827472 3.165125 0.000000 20 H 7.867561 5.770066 3.566273 2.563046 0.000000 21 H 6.913220 4.651926 2.516363 3.115452 1.779948 22 H 6.904453 4.652277 2.528738 3.112071 1.779822 21 22 21 H 0.000000 22 H 1.769803 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 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 -4.602161 0.400564 -0.343488 2 6 0 -3.292234 -0.295981 -0.134233 3 7 0 -2.168043 0.637786 -0.033215 4 6 0 -0.869254 0.389124 0.148495 5 6 0 0.014538 1.529533 0.204743 6 6 0 1.336920 1.372014 0.372406 7 6 0 1.923715 0.031351 0.586067 8 6 0 0.996567 -1.109058 0.420737 9 6 0 -0.329324 -0.940492 0.252246 10 1 0 -0.992409 -1.786172 0.169984 11 1 0 1.424284 -2.102789 0.465078 12 7 0 3.243928 -0.174769 -0.245717 13 8 0 3.609121 -1.320021 -0.372517 14 8 0 3.786365 0.831240 -0.641912 15 1 0 2.323866 -0.006478 1.613783 16 1 0 2.005579 2.222869 0.382416 17 1 0 -0.406147 2.521573 0.085832 18 1 0 -2.425832 1.616171 -0.110032 19 8 0 -3.114029 -1.472629 -0.049115 20 1 0 -5.388881 -0.346505 -0.404222 21 1 0 -4.812451 1.084132 0.484160 22 1 0 -4.583465 0.985041 -1.267967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4051580 0.3620893 0.3251339 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 758.9990277911 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 405 RedAO= T EigKep= 1.09D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384840/Gau-11895.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) = -645.273348893 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 405 NBasis= 405 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 405 NOA= 47 NOB= 47 NVA= 358 NVB= 358 **** Warning!!: The largest alpha MO coefficient is 0.17253321D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=3420017504. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.44D-14 1.45D-09 XBig12= 2.96D+02 1.03D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.44D-14 1.45D-09 XBig12= 1.12D+02 3.78D+00. 66 vectors produced by pass 2 Test12= 2.44D-14 1.45D-09 XBig12= 1.37D+00 1.80D-01. 66 vectors produced by pass 3 Test12= 2.44D-14 1.45D-09 XBig12= 6.78D-03 1.02D-02. 66 vectors produced by pass 4 Test12= 2.44D-14 1.45D-09 XBig12= 2.28D-05 3.56D-04. 63 vectors produced by pass 5 Test12= 2.44D-14 1.45D-09 XBig12= 4.87D-08 1.77D-05. 26 vectors produced by pass 6 Test12= 2.44D-14 1.45D-09 XBig12= 7.74D-11 8.46D-07. 3 vectors produced by pass 7 Test12= 2.44D-14 1.45D-09 XBig12= 9.99D-14 3.02D-08. InvSVY: IOpt=1 It= 1 EMax= 5.39D-15 Solved reduced A of dimension 422 with 69 vectors. Isotropic polarizability for W= 0.000000 127.61 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.32240 -19.32211 -19.29646 -14.71423 -14.57373 Alpha occ. eigenvalues -- -10.47537 -10.46775 -10.42433 -10.39671 -10.39543 Alpha occ. eigenvalues -- -10.38479 -10.37392 -10.33671 -1.40081 -1.25252 Alpha occ. eigenvalues -- -1.23398 -1.16694 -1.06640 -0.98158 -0.96857 Alpha occ. eigenvalues -- -0.92631 -0.86335 -0.83198 -0.79795 -0.76714 Alpha occ. eigenvalues -- -0.74862 -0.72556 -0.71577 -0.68225 -0.67147 Alpha occ. eigenvalues -- -0.66514 -0.64612 -0.64559 -0.63411 -0.62984 Alpha occ. eigenvalues -- -0.60884 -0.59870 -0.58272 -0.56519 -0.54664 Alpha occ. eigenvalues -- -0.54009 -0.49159 -0.48378 -0.47402 -0.45870 Alpha occ. eigenvalues -- -0.45730 -0.45347 Alpha virt. eigenvalues -- -0.30093 -0.22446 -0.20586 -0.17662 -0.15519 Alpha virt. eigenvalues -- -0.12880 -0.12481 -0.11189 -0.09298 -0.09055 Alpha virt. eigenvalues -- -0.08531 -0.08395 -0.06859 -0.06419 -0.05513 Alpha virt. eigenvalues -- -0.05166 -0.04651 -0.04371 -0.03977 -0.03090 Alpha virt. eigenvalues -- -0.02094 -0.01416 -0.01126 -0.00787 -0.00652 Alpha virt. eigenvalues -- 0.00396 0.00577 0.01225 0.01564 0.01798 Alpha virt. eigenvalues -- 0.02993 0.03309 0.03803 0.04502 0.05007 Alpha virt. eigenvalues -- 0.05203 0.05707 0.06184 0.06550 0.06771 Alpha virt. eigenvalues -- 0.07141 0.08052 0.08078 0.08678 0.08957 Alpha virt. eigenvalues -- 0.09490 0.10424 0.10786 0.11301 0.11855 Alpha virt. eigenvalues -- 0.12112 0.12709 0.13229 0.14168 0.14655 Alpha virt. eigenvalues -- 0.14861 0.15814 0.15938 0.16525 0.17293 Alpha virt. eigenvalues -- 0.17514 0.17831 0.18154 0.19584 0.20183 Alpha virt. eigenvalues -- 0.20880 0.21755 0.22975 0.23294 0.23558 Alpha virt. eigenvalues -- 0.24664 0.25425 0.26685 0.27154 0.28493 Alpha virt. eigenvalues -- 0.28924 0.30201 0.31626 0.31739 0.33102 Alpha virt. eigenvalues -- 0.34319 0.34845 0.35491 0.36455 0.36668 Alpha virt. eigenvalues -- 0.37218 0.37633 0.38283 0.39402 0.39824 Alpha virt. eigenvalues -- 0.40702 0.40889 0.42967 0.44340 0.45428 Alpha virt. eigenvalues -- 0.46091 0.46357 0.47719 0.48469 0.48859 Alpha virt. eigenvalues -- 0.49325 0.50183 0.50806 0.52311 0.52589 Alpha virt. eigenvalues -- 0.52867 0.54718 0.55197 0.55766 0.56275 Alpha virt. eigenvalues -- 0.57303 0.58230 0.59462 0.60457 0.61469 Alpha virt. eigenvalues -- 0.61868 0.63652 0.64987 0.65765 0.66749 Alpha virt. eigenvalues -- 0.68639 0.69472 0.69796 0.70310 0.71826 Alpha virt. eigenvalues -- 0.72433 0.74458 0.77232 0.78052 0.80809 Alpha virt. eigenvalues -- 0.82490 0.83576 0.85509 0.86161 0.87554 Alpha virt. eigenvalues -- 0.89159 0.89868 0.91048 0.91753 0.93639 Alpha virt. eigenvalues -- 0.95020 0.95613 0.96566 0.96904 0.97534 Alpha virt. eigenvalues -- 0.98929 0.99519 1.00512 1.01350 1.01660 Alpha virt. eigenvalues -- 1.02000 1.03850 1.05267 1.06279 1.06851 Alpha virt. eigenvalues -- 1.08684 1.10627 1.11735 1.12500 1.13815 Alpha virt. eigenvalues -- 1.14550 1.15165 1.16743 1.17884 1.18539 Alpha virt. eigenvalues -- 1.20405 1.20986 1.22684 1.25780 1.28702 Alpha virt. eigenvalues -- 1.29159 1.30888 1.32109 1.33928 1.35283 Alpha virt. eigenvalues -- 1.36045 1.37306 1.40203 1.41885 1.43726 Alpha virt. eigenvalues -- 1.45843 1.48805 1.49278 1.49871 1.52451 Alpha virt. eigenvalues -- 1.54838 1.56201 1.57035 1.58077 1.59850 Alpha virt. eigenvalues -- 1.60483 1.62042 1.63454 1.65459 1.66885 Alpha virt. eigenvalues -- 1.69963 1.72022 1.74262 1.76287 1.77926 Alpha virt. eigenvalues -- 1.79423 1.82834 1.84781 1.85978 1.89301 Alpha virt. eigenvalues -- 1.91519 1.95675 1.97048 1.99740 2.02939 Alpha virt. eigenvalues -- 2.05987 2.08251 2.10186 2.14106 2.16057 Alpha virt. eigenvalues -- 2.17982 2.20211 2.21618 2.23001 2.23998 Alpha virt. eigenvalues -- 2.31070 2.34474 2.36983 2.38376 2.38854 Alpha virt. eigenvalues -- 2.42141 2.44604 2.45436 2.47383 2.48919 Alpha virt. eigenvalues -- 2.54573 2.55892 2.57467 2.58065 2.59367 Alpha virt. eigenvalues -- 2.60303 2.63315 2.64886 2.66273 2.70088 Alpha virt. eigenvalues -- 2.70747 2.72406 2.75669 2.76486 2.79928 Alpha virt. eigenvalues -- 2.85547 2.88634 2.91130 2.95094 2.96804 Alpha virt. eigenvalues -- 2.97823 2.98735 3.00786 3.02755 3.06620 Alpha virt. eigenvalues -- 3.08500 3.10560 3.12078 3.13629 3.17241 Alpha virt. eigenvalues -- 3.18663 3.19824 3.22068 3.22419 3.27157 Alpha virt. eigenvalues -- 3.27551 3.27846 3.28945 3.29376 3.30785 Alpha virt. eigenvalues -- 3.33086 3.34498 3.37200 3.37902 3.38918 Alpha virt. eigenvalues -- 3.41143 3.43422 3.44099 3.45703 3.47112 Alpha virt. eigenvalues -- 3.49319 3.53501 3.55113 3.56850 3.58075 Alpha virt. eigenvalues -- 3.58941 3.60780 3.62526 3.63565 3.67295 Alpha virt. eigenvalues -- 3.69584 3.71441 3.73884 3.75627 3.78451 Alpha virt. eigenvalues -- 3.84820 3.89181 3.97354 4.03834 4.06731 Alpha virt. eigenvalues -- 4.13023 4.18051 4.21119 4.24606 4.31669 Alpha virt. eigenvalues -- 4.39731 4.47590 4.60950 4.67858 4.69526 Alpha virt. eigenvalues -- 4.75561 4.78650 4.80486 4.83394 4.85250 Alpha virt. eigenvalues -- 4.89043 4.90389 4.91026 4.92238 4.94976 Alpha virt. eigenvalues -- 4.96624 5.15163 5.16556 5.24968 5.27488 Alpha virt. eigenvalues -- 5.38127 5.52695 5.80472 5.94703 6.18668 Alpha virt. eigenvalues -- 6.57690 6.62602 6.64323 6.65244 6.66341 Alpha virt. eigenvalues -- 6.73924 6.78757 6.82284 6.87805 6.88676 Alpha virt. eigenvalues -- 7.01579 7.06202 7.11121 7.11703 7.13822 Alpha virt. eigenvalues -- 23.55081 23.73647 23.74881 23.80402 23.83803 Alpha virt. eigenvalues -- 23.90267 23.92575 24.11447 35.38064 35.50487 Alpha virt. eigenvalues -- 49.78445 49.85626 49.86442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.693347 -0.111251 -0.093415 -0.092782 0.035578 -0.029591 2 C -0.111251 4.890597 0.343222 0.064282 -0.088383 0.009827 3 N -0.093415 0.343222 6.629233 0.026328 -0.193214 0.072737 4 C -0.092782 0.064282 0.026328 8.635635 -0.526777 0.268141 5 C 0.035578 -0.088383 -0.193214 -0.526777 10.015061 -0.662076 6 C -0.029591 0.009827 0.072737 0.268141 -0.662076 7.046741 7 C 0.019206 -0.023793 0.000694 -1.834052 0.507761 -0.772125 8 C -0.033832 -0.028095 0.124080 -0.556217 -1.734897 -0.109341 9 C 0.046334 -0.057850 0.001875 -0.126193 -1.084507 -0.237033 10 H 0.000529 -0.001374 0.004482 -0.113023 -0.008837 -0.009288 11 H 0.000119 0.000885 -0.000022 0.015882 -0.002169 0.007656 12 N -0.000692 -0.000747 -0.000022 0.083714 -0.069337 0.178952 13 O 0.000044 -0.000178 -0.000149 -0.008742 0.008369 -0.080160 14 O 0.000008 0.000080 0.000061 -0.004120 0.117589 0.075127 15 H -0.000058 -0.000138 0.000705 0.002091 -0.011383 -0.023190 16 H 0.000072 -0.000085 -0.000548 0.021180 -0.032138 0.387175 17 H -0.001817 0.004822 0.002612 -0.063229 0.413551 -0.038057 18 H 0.028913 -0.041289 0.355633 -0.106663 0.039249 -0.002430 19 O 0.048796 0.392835 0.019948 -0.415282 -0.060936 -0.005603 20 H 0.427770 -0.051154 0.001936 -0.001686 0.000014 0.000138 21 H 0.373648 -0.008863 0.009854 -0.004590 -0.010307 -0.000690 22 H 0.366735 -0.005976 0.010068 -0.001615 -0.002908 0.000056 7 8 9 10 11 12 1 C 0.019206 -0.033832 0.046334 0.000529 0.000119 -0.000692 2 C -0.023793 -0.028095 -0.057850 -0.001374 0.000885 -0.000747 3 N 0.000694 0.124080 0.001875 0.004482 -0.000022 -0.000022 4 C -1.834052 -0.556217 -0.126193 -0.113023 0.015882 0.083714 5 C 0.507761 -1.734897 -1.084507 -0.008837 -0.002169 -0.069337 6 C -0.772125 -0.109341 -0.237033 -0.009288 0.007656 0.178952 7 C 8.735206 -1.102824 0.278055 0.024232 -0.022360 -0.196812 8 C -1.102824 12.842568 -3.754328 -0.019038 0.390577 0.247108 9 C 0.278055 -3.754328 10.166760 0.480601 -0.029636 -0.190298 10 H 0.024232 -0.019038 0.480601 0.453972 -0.004529 -0.000213 11 H -0.022360 0.390577 -0.029636 -0.004529 0.468081 -0.009042 12 N -0.196812 0.247108 -0.190298 -0.000213 -0.009042 5.907004 13 O -0.127410 -0.014954 0.205920 0.000027 0.002854 0.424644 14 O -0.140108 -0.052466 -0.025056 0.000039 -0.000145 0.436390 15 H 0.380958 0.002641 -0.037295 -0.000227 -0.001328 0.003240 16 H -0.017306 0.011509 -0.005983 0.000053 -0.000207 -0.008298 17 H 0.016690 -0.004261 0.014724 -0.000191 0.000054 -0.000462 18 H 0.008193 0.001264 0.017323 -0.000300 0.000028 -0.000116 19 O 0.018115 0.104386 0.263175 0.002224 0.000067 -0.000193 20 H -0.000069 0.000948 0.001021 0.000037 -0.000000 0.000000 21 H -0.000349 0.001025 0.008764 -0.000002 -0.000000 0.000001 22 H -0.000279 0.000883 0.001889 -0.000009 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000044 0.000008 -0.000058 0.000072 -0.001817 0.028913 2 C -0.000178 0.000080 -0.000138 -0.000085 0.004822 -0.041289 3 N -0.000149 0.000061 0.000705 -0.000548 0.002612 0.355633 4 C -0.008742 -0.004120 0.002091 0.021180 -0.063229 -0.106663 5 C 0.008369 0.117589 -0.011383 -0.032138 0.413551 0.039249 6 C -0.080160 0.075127 -0.023190 0.387175 -0.038057 -0.002430 7 C -0.127410 -0.140108 0.380958 -0.017306 0.016690 0.008193 8 C -0.014954 -0.052466 0.002641 0.011509 -0.004261 0.001264 9 C 0.205920 -0.025056 -0.037295 -0.005983 0.014724 0.017323 10 H 0.000027 0.000039 -0.000227 0.000053 -0.000191 -0.000300 11 H 0.002854 -0.000145 -0.001328 -0.000207 0.000054 0.000028 12 N 0.424644 0.436390 0.003240 -0.008298 -0.000462 -0.000116 13 O 7.781254 -0.045992 -0.008827 -0.000006 0.000028 0.000001 14 O -0.045992 7.790429 -0.003689 -0.000863 0.000125 0.000010 15 H -0.008827 -0.003689 0.490033 -0.001590 -0.000316 -0.000016 16 H -0.000006 -0.000863 -0.001590 0.475181 -0.006123 -0.000096 17 H 0.000028 0.000125 -0.000316 -0.006123 0.520382 0.011296 18 H 0.000001 0.000010 -0.000016 -0.000096 0.011296 0.407987 19 O 0.000014 -0.000004 -0.000029 -0.000009 0.000076 0.006197 20 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000445 21 H -0.000000 -0.000000 0.000000 -0.000000 0.000024 0.000423 22 H 0.000000 -0.000000 0.000000 -0.000000 0.000013 -0.000163 19 20 21 22 1 C 0.048796 0.427770 0.373648 0.366735 2 C 0.392835 -0.051154 -0.008863 -0.005976 3 N 0.019948 0.001936 0.009854 0.010068 4 C -0.415282 -0.001686 -0.004590 -0.001615 5 C -0.060936 0.000014 -0.010307 -0.002908 6 C -0.005603 0.000138 -0.000690 0.000056 7 C 0.018115 -0.000069 -0.000349 -0.000279 8 C 0.104386 0.000948 0.001025 0.000883 9 C 0.263175 0.001021 0.008764 0.001889 10 H 0.002224 0.000037 -0.000002 -0.000009 11 H 0.000067 -0.000000 -0.000000 -0.000000 12 N -0.000193 0.000000 0.000001 0.000000 13 O 0.000014 -0.000000 -0.000000 0.000000 14 O -0.000004 -0.000000 -0.000000 -0.000000 15 H -0.000029 0.000000 0.000000 0.000000 16 H -0.000009 0.000000 -0.000000 -0.000000 17 H 0.000076 -0.000000 0.000024 0.000013 18 H 0.006197 -0.000445 0.000423 -0.000163 19 O 7.966428 0.006166 -0.001324 -0.001185 20 H 0.006166 0.454846 -0.015822 -0.015770 21 H -0.001324 -0.015822 0.502117 -0.029042 22 H -0.001185 -0.015770 -0.029042 0.501000 Mulliken charges: 1 1 C -0.677660 2 C 0.712626 3 N -0.316098 4 C 0.737719 5 C -0.649301 6 C -0.076967 7 C 0.248379 8 C -0.316736 9 C 0.061737 10 H 0.190836 11 H 0.183235 12 N 0.195177 13 O -0.136738 14 O -0.147415 15 H 0.208415 16 H 0.178082 17 H 0.130062 18 H 0.275000 19 O -0.343865 20 H 0.192072 21 H 0.175134 22 H 0.176305 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134149 2 C 0.712626 3 N -0.041098 4 C 0.737719 5 C -0.519240 6 C 0.101116 7 C 0.456794 8 C -0.133501 9 C 0.252574 12 N 0.195177 13 O -0.136738 14 O -0.147415 19 O -0.343865 APT charges: 1 1 C -0.167182 2 C 1.320297 3 N -1.127345 4 C 1.080054 5 C -0.364038 6 C 0.196688 7 C -0.229293 8 C 0.263904 9 C -0.411076 10 H 0.147853 11 H 0.121550 12 N 1.395670 13 O -0.648494 14 O -0.649718 15 H 0.127644 16 H 0.123422 17 H 0.074049 18 H 0.211153 19 O -0.650060 20 H 0.069132 21 H 0.058276 22 H 0.057513 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.017740 2 C 1.320297 3 N -0.916192 4 C 1.080054 5 C -0.289989 6 C 0.320110 7 C -0.101649 8 C 0.385454 9 C -0.263223 12 N 1.395670 13 O -0.648494 14 O -0.649718 19 O -0.650060 Electronic spatial extent (au): = 3169.4077 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6272 Y= 4.2917 Z= 1.9941 Tot= 7.3526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0067 YY= -63.6329 ZZ= -70.5776 XY= -9.3523 XZ= 9.5433 YZ= -0.4330 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.3990 YY= -4.2272 ZZ= -11.1719 XY= -9.3523 XZ= 9.5433 YZ= -0.4330 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -153.8752 YYY= 14.3764 ZZZ= -2.7543 XYY= 2.0904 XXY= 38.3193 XXZ= 10.3030 XZZ= 5.3181 YZZ= -2.0120 YYZ= 1.9133 XYZ= 2.0421 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2767.0842 YYYY= -459.0947 ZZZZ= -130.1757 XXXY= -87.0769 XXXZ= 115.3319 YYYX= -19.5297 YYYZ= -3.0659 ZZZX= 2.9391 ZZZY= -1.7743 XXYY= -644.0083 XXZZ= -540.0276 YYZZ= -113.2440 XXYZ= 0.5147 YYXZ= 6.1774 ZZXY= -4.6682 N-N= 7.589990277911D+02 E-N=-3.009819605084D+03 KE= 6.428646007752D+02 Exact polarizability: 198.904 -4.331 114.386 3.413 -2.140 69.530 Approx polarizability: 289.521 -9.278 211.069 8.148 -7.483 112.609 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 --- -7.3308 -1.7512 -1.4175 -0.0007 -0.0006 -0.0004 Low frequencies --- 18.5927 39.3262 49.9561 Diagonal vibrational polarizability: 75.9497716 16.6597553 174.7068911 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 -- 18.5672 39.3258 49.9517 Red. masses -- 11.6400 4.6525 4.8140 Frc consts -- 0.0024 0.0042 0.0071 IR Inten -- 1.2448 1.1151 6.9311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.00 -0.08 0.02 0.32 0.01 0.02 -0.16 2 6 -0.02 -0.03 0.05 -0.04 0.00 0.05 -0.03 0.02 0.08 3 7 -0.02 -0.02 -0.06 -0.03 0.00 -0.04 -0.01 0.00 -0.01 4 6 -0.01 -0.00 -0.06 -0.02 -0.00 -0.12 -0.01 -0.02 -0.05 5 6 -0.01 0.00 -0.18 -0.01 -0.00 -0.14 -0.00 -0.03 0.04 6 6 -0.01 0.02 -0.17 -0.02 -0.00 -0.12 -0.01 -0.04 0.05 7 6 -0.01 0.04 -0.04 -0.03 0.00 -0.06 -0.02 -0.06 -0.05 8 6 -0.01 0.02 0.05 -0.01 -0.00 -0.14 -0.01 -0.05 -0.22 9 6 -0.01 0.01 0.05 -0.01 -0.00 -0.17 -0.01 -0.03 -0.21 10 1 -0.01 0.00 0.14 -0.00 -0.00 -0.21 -0.00 -0.02 -0.31 11 1 -0.02 0.02 0.13 -0.01 0.00 -0.15 0.00 -0.05 -0.35 12 7 0.03 0.01 0.02 0.06 -0.00 0.09 0.04 0.02 0.03 13 8 -0.24 -0.02 -0.41 0.10 -0.00 0.19 0.12 0.04 0.06 14 8 0.34 0.04 0.52 0.08 -0.01 0.11 -0.00 0.05 0.05 15 1 -0.04 0.14 -0.03 -0.14 0.01 -0.02 -0.09 -0.17 -0.02 16 1 -0.00 0.01 -0.25 -0.01 -0.00 -0.11 -0.01 -0.04 0.16 17 1 -0.01 -0.01 -0.28 -0.01 -0.00 -0.16 -0.00 -0.01 0.12 18 1 -0.02 -0.03 -0.15 -0.03 0.00 0.01 0.00 0.01 0.01 19 8 -0.02 -0.02 0.17 -0.02 -0.00 -0.09 -0.08 0.03 0.33 20 1 -0.02 -0.05 0.09 -0.07 0.02 0.33 -0.03 0.04 0.02 21 1 -0.01 0.04 -0.08 0.03 -0.11 0.45 0.00 0.28 -0.38 22 1 -0.03 -0.15 -0.07 -0.22 0.15 0.41 0.08 -0.25 -0.34 4 5 6 A A A Frequencies -- 104.4772 113.0636 142.6163 Red. masses -- 1.0935 5.0104 5.4760 Frc consts -- 0.0070 0.0377 0.0656 IR Inten -- 0.1807 1.0950 3.1360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.04 -0.02 -0.04 -0.14 -0.03 -0.26 0.01 2 6 0.00 0.00 0.00 -0.03 -0.01 0.04 0.09 -0.03 0.01 3 7 0.01 -0.00 -0.02 -0.08 0.02 0.34 -0.02 0.11 -0.02 4 6 0.01 -0.00 -0.01 -0.06 0.03 0.17 -0.00 0.15 -0.04 5 6 0.00 -0.00 0.00 -0.04 0.03 0.04 0.02 0.14 0.09 6 6 0.00 -0.00 0.02 -0.01 0.03 -0.19 0.02 0.08 0.10 7 6 0.00 -0.00 0.02 -0.01 0.03 -0.16 -0.03 0.04 0.02 8 6 0.00 -0.00 0.02 -0.01 0.03 -0.11 -0.05 0.09 -0.10 9 6 0.00 -0.00 0.00 -0.03 0.03 0.06 -0.03 0.14 -0.17 10 1 0.00 -0.00 -0.01 -0.04 0.03 0.13 -0.03 0.16 -0.29 11 1 -0.00 -0.00 0.03 0.00 0.03 -0.16 -0.08 0.07 -0.17 12 7 -0.01 0.00 0.00 0.06 -0.02 -0.01 -0.06 -0.07 0.01 13 8 -0.01 0.00 -0.01 0.06 -0.04 0.08 -0.17 -0.12 0.03 14 8 -0.01 0.00 -0.00 0.14 -0.05 0.02 0.03 -0.14 -0.02 15 1 0.01 -0.00 0.01 -0.08 0.09 -0.13 -0.04 -0.04 0.02 16 1 0.00 0.00 0.03 0.00 0.02 -0.35 0.04 0.06 0.19 17 1 0.00 -0.00 -0.00 -0.06 0.03 0.06 0.05 0.16 0.18 18 1 0.01 -0.00 -0.01 -0.11 0.02 0.44 -0.10 0.09 0.04 19 8 0.01 -0.00 -0.05 0.00 -0.02 -0.12 0.24 -0.01 0.05 20 1 -0.07 0.03 0.58 -0.02 -0.05 -0.03 0.11 -0.40 0.03 21 1 0.25 0.44 -0.26 -0.07 0.15 -0.31 -0.14 -0.28 0.01 22 1 -0.18 -0.47 -0.26 0.04 -0.25 -0.27 -0.14 -0.26 0.01 7 8 9 A A A Frequencies -- 223.2937 227.3142 288.9067 Red. masses -- 4.9956 5.7251 4.7228 Frc consts -- 0.1468 0.1743 0.2323 IR Inten -- 0.8128 3.5419 0.8408 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.07 -0.04 -0.04 -0.12 -0.01 0.24 0.11 0.04 2 6 0.05 -0.01 0.09 0.07 0.09 0.02 0.15 -0.03 -0.02 3 7 0.03 -0.03 0.27 -0.01 0.15 0.05 0.08 -0.04 -0.09 4 6 0.06 -0.04 -0.09 -0.02 0.06 0.01 0.03 -0.04 0.08 5 6 0.04 -0.02 -0.24 0.08 -0.03 -0.16 -0.07 0.01 0.10 6 6 0.01 0.01 -0.03 0.05 -0.15 -0.07 -0.05 0.03 -0.13 7 6 -0.02 0.03 0.15 -0.05 -0.18 -0.01 -0.10 0.01 -0.17 8 6 0.04 -0.01 0.04 -0.12 -0.13 0.01 -0.03 -0.04 -0.15 9 6 0.08 -0.05 -0.23 -0.12 0.01 0.12 -0.05 -0.05 0.10 10 1 0.10 -0.05 -0.34 -0.20 0.07 0.23 -0.08 -0.03 0.15 11 1 0.07 0.01 0.12 -0.22 -0.17 0.03 0.04 -0.02 -0.27 12 7 -0.10 0.02 0.07 -0.03 -0.02 0.02 -0.13 0.02 0.02 13 8 -0.15 0.01 -0.00 0.17 0.06 -0.06 -0.13 0.01 0.09 14 8 -0.14 0.02 0.01 -0.20 0.11 0.10 -0.09 0.02 0.07 15 1 -0.02 0.07 0.15 -0.09 -0.21 0.00 -0.23 0.02 -0.11 16 1 0.01 0.01 -0.04 0.13 -0.22 -0.12 -0.02 -0.00 -0.21 17 1 0.03 -0.05 -0.41 0.19 0.00 -0.30 -0.14 -0.01 0.18 18 1 0.02 -0.02 0.42 0.02 0.15 -0.02 0.07 -0.05 -0.16 19 8 0.03 -0.02 -0.03 0.21 0.11 -0.00 0.14 -0.04 0.03 20 1 0.06 0.14 -0.14 0.10 -0.27 -0.00 0.10 0.27 0.05 21 1 0.08 0.09 -0.07 -0.17 -0.14 -0.03 0.40 0.13 0.07 22 1 0.28 0.06 -0.04 -0.13 -0.14 -0.03 0.31 0.14 0.06 10 11 12 A A A Frequencies -- 341.0051 376.8510 396.0343 Red. masses -- 5.0897 3.3612 4.7057 Frc consts -- 0.3487 0.2812 0.4348 IR Inten -- 1.6416 0.6076 0.9977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.02 -0.01 0.04 0.02 0.01 0.15 0.10 0.01 2 6 0.02 0.20 -0.01 0.01 -0.03 -0.01 0.05 -0.04 0.04 3 7 0.00 0.06 -0.01 -0.01 0.00 -0.03 -0.10 0.01 0.04 4 6 -0.04 -0.21 -0.00 -0.01 0.04 -0.02 -0.11 -0.01 -0.10 5 6 -0.12 -0.18 0.08 -0.05 0.05 0.19 -0.14 -0.02 -0.11 6 6 -0.10 -0.01 -0.06 -0.01 -0.01 -0.18 -0.17 -0.01 0.17 7 6 0.00 0.07 -0.01 -0.02 -0.00 -0.01 -0.10 0.00 0.04 8 6 0.09 -0.03 0.07 -0.05 0.00 0.21 -0.13 0.02 0.08 9 6 0.07 -0.20 -0.07 0.01 0.04 -0.19 -0.13 -0.00 -0.01 10 1 0.18 -0.29 -0.12 0.00 0.05 -0.30 -0.12 -0.01 0.07 11 1 0.19 0.02 0.16 -0.12 -0.02 0.52 -0.17 0.00 0.21 12 7 0.00 0.05 -0.01 0.01 -0.07 -0.01 0.10 -0.00 -0.09 13 8 -0.08 0.02 0.04 0.13 -0.02 -0.06 0.11 0.00 -0.03 14 8 0.07 -0.00 -0.04 -0.07 0.00 0.05 0.16 -0.03 -0.06 15 1 0.03 0.18 -0.01 0.03 0.23 -0.02 0.06 -0.07 -0.04 16 1 -0.20 0.07 -0.14 0.04 -0.05 -0.41 -0.23 0.04 0.41 17 1 -0.24 -0.22 0.15 -0.05 0.07 0.36 -0.15 -0.03 -0.11 18 1 0.20 0.11 0.09 -0.08 -0.00 0.17 -0.13 0.00 0.05 19 8 0.18 0.22 0.02 0.01 -0.03 0.02 0.17 -0.03 0.01 20 1 0.05 -0.21 0.02 -0.01 0.08 0.01 -0.02 0.29 -0.05 21 1 -0.26 -0.05 -0.03 0.10 0.03 0.02 0.27 0.14 0.01 22 1 -0.27 -0.05 -0.03 0.08 0.04 0.02 0.34 0.12 0.02 13 14 15 A A A Frequencies -- 481.0007 506.7591 567.8660 Red. masses -- 4.5925 3.2211 4.0573 Frc consts -- 0.6260 0.4874 0.7709 IR Inten -- 2.3178 4.6224 30.6873 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 0.01 0.03 0.00 -0.12 0.11 -0.02 2 6 0.02 0.00 0.03 -0.02 -0.04 -0.07 -0.16 -0.09 0.13 3 7 0.05 0.02 0.02 -0.06 0.02 -0.05 -0.13 0.01 -0.05 4 6 0.08 0.04 -0.11 -0.09 0.04 0.17 -0.08 0.04 -0.11 5 6 0.10 0.01 0.05 0.01 -0.05 0.03 0.03 -0.04 0.03 6 6 0.07 -0.11 0.01 0.02 -0.14 -0.08 0.04 -0.11 -0.01 7 6 -0.03 -0.10 -0.12 0.03 -0.05 0.20 0.16 -0.05 -0.10 8 6 -0.10 -0.15 0.11 -0.03 -0.02 -0.03 0.12 0.01 -0.00 9 6 -0.06 -0.02 -0.06 -0.03 0.04 -0.04 0.11 0.09 0.03 10 1 -0.21 0.07 0.15 0.01 0.03 -0.31 0.18 0.03 0.21 11 1 -0.23 -0.19 0.56 -0.08 -0.05 -0.28 -0.00 -0.03 0.12 12 7 -0.04 0.16 -0.09 0.08 0.09 0.09 -0.03 0.01 0.01 13 8 -0.16 0.11 0.14 -0.08 0.06 -0.02 -0.07 -0.01 0.05 14 8 0.18 0.07 -0.06 0.08 0.01 -0.11 -0.05 0.04 0.03 15 1 0.04 -0.13 -0.15 -0.02 -0.05 0.21 0.12 -0.02 -0.07 16 1 0.18 -0.19 0.02 0.09 -0.18 -0.56 -0.01 -0.08 0.12 17 1 0.15 0.05 0.19 0.15 -0.03 -0.32 0.14 0.03 0.23 18 1 0.00 0.02 0.20 -0.09 0.01 -0.09 -0.15 0.01 -0.01 19 8 -0.08 -0.02 -0.01 0.05 -0.03 0.03 0.18 -0.04 -0.02 20 1 0.08 -0.12 -0.01 -0.10 0.14 0.06 -0.35 0.38 -0.22 21 1 -0.07 -0.05 -0.02 0.19 0.02 0.06 -0.11 0.24 -0.12 22 1 0.01 -0.07 -0.01 -0.01 0.09 0.04 0.33 0.07 -0.04 16 17 18 A A A Frequencies -- 581.0219 599.8963 642.3435 Red. masses -- 2.7558 6.7104 3.3036 Frc consts -- 0.5481 1.4228 0.8031 IR Inten -- 4.0281 8.1845 35.3756 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.03 -0.01 0.01 -0.00 0.02 -0.01 -0.00 2 6 -0.00 0.04 0.31 -0.04 -0.06 -0.03 0.02 0.01 -0.03 3 7 0.04 0.00 -0.12 -0.04 0.03 0.01 -0.01 0.01 0.04 4 6 0.01 -0.01 0.02 -0.07 -0.14 -0.03 0.01 -0.00 -0.19 5 6 -0.00 -0.00 0.03 0.24 -0.26 0.05 -0.02 0.00 0.04 6 6 0.00 0.02 -0.03 0.30 0.14 -0.01 -0.00 0.00 -0.06 7 6 -0.04 0.02 0.06 0.07 0.13 -0.02 0.01 -0.00 -0.00 8 6 -0.04 0.01 -0.01 -0.22 0.27 -0.01 -0.00 -0.03 -0.07 9 6 -0.05 -0.03 0.00 -0.27 -0.13 -0.03 -0.02 -0.00 0.06 10 1 -0.05 -0.01 -0.14 -0.10 -0.26 0.00 -0.09 0.01 0.47 11 1 -0.00 0.02 -0.13 -0.11 0.32 0.05 -0.06 -0.04 0.24 12 7 0.03 0.01 0.04 -0.01 -0.00 -0.00 0.15 0.03 0.28 13 8 0.01 0.01 -0.03 0.00 0.00 0.00 -0.04 0.01 -0.11 14 8 0.01 -0.01 -0.03 -0.03 0.02 0.02 -0.03 -0.02 -0.10 15 1 -0.08 0.02 0.08 0.03 -0.08 -0.01 -0.47 0.04 0.19 16 1 0.01 0.01 -0.12 0.14 0.26 0.01 -0.04 0.03 0.17 17 1 -0.03 -0.02 -0.01 0.14 -0.30 0.14 -0.07 0.03 0.42 18 1 0.05 -0.00 -0.18 0.01 0.05 0.04 -0.04 0.02 0.21 19 8 -0.04 0.00 -0.11 0.04 -0.04 0.02 -0.02 0.00 0.01 20 1 0.15 -0.12 -0.31 -0.12 0.13 0.01 0.03 -0.03 0.04 21 1 -0.47 0.14 -0.25 0.13 0.02 0.03 0.06 -0.04 0.03 22 1 0.50 -0.25 -0.11 0.04 0.05 0.02 -0.04 0.01 0.01 19 20 21 A A A Frequencies -- 666.1677 711.7021 795.4268 Red. masses -- 5.5156 1.1726 2.3398 Frc consts -- 1.4422 0.3500 0.8722 IR Inten -- 77.2693 28.7385 87.8431 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.13 0.04 0.00 -0.00 0.00 0.04 -0.05 0.00 2 6 0.13 0.08 0.01 0.00 0.00 0.00 -0.05 -0.05 -0.01 3 7 -0.10 0.12 -0.00 0.01 -0.01 -0.09 -0.03 0.19 -0.04 4 6 -0.14 0.01 -0.05 -0.00 -0.01 0.00 -0.03 0.02 -0.04 5 6 -0.07 -0.20 -0.00 -0.01 0.00 0.02 0.03 0.01 -0.03 6 6 -0.06 -0.19 -0.01 -0.01 0.01 0.04 0.02 0.03 -0.07 7 6 0.20 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.01 0.05 8 6 0.06 0.16 -0.00 0.01 0.02 -0.04 0.05 -0.10 0.04 9 6 0.04 0.14 0.01 0.00 0.01 0.01 0.01 -0.10 0.08 10 1 0.17 0.03 0.05 -0.00 -0.00 0.18 0.08 -0.12 -0.26 11 1 -0.08 0.11 -0.04 -0.01 0.02 0.11 0.22 -0.05 -0.42 12 7 0.01 -0.01 -0.03 -0.01 -0.01 -0.01 -0.08 0.01 -0.01 13 8 -0.05 -0.04 0.05 0.01 -0.01 0.00 0.03 0.06 -0.01 14 8 -0.05 0.05 0.04 -0.01 -0.00 0.01 0.03 -0.06 0.00 15 1 0.25 0.03 -0.06 0.01 -0.11 -0.00 0.03 0.23 0.04 16 1 -0.26 -0.04 0.05 0.02 -0.01 -0.22 0.00 0.04 0.30 17 1 0.06 -0.14 0.11 0.02 -0.03 -0.33 -0.01 0.04 0.34 18 1 -0.13 0.11 -0.04 -0.11 0.03 0.87 -0.07 0.22 0.41 19 8 -0.18 0.03 -0.02 -0.00 0.00 0.01 -0.03 -0.03 0.00 20 1 0.42 -0.29 0.08 0.01 -0.01 -0.01 -0.10 0.10 -0.01 21 1 0.16 -0.16 0.03 -0.04 0.01 -0.01 0.19 -0.02 0.02 22 1 0.13 -0.15 0.03 0.03 -0.01 -0.00 0.17 -0.00 0.04 22 23 24 A A A Frequencies -- 806.5845 810.4403 846.4938 Red. masses -- 1.8826 4.7967 6.5393 Frc consts -- 0.7216 1.8562 2.7608 IR Inten -- 31.1656 12.2620 79.2206 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.01 0.01 -0.01 0.00 -0.00 -0.01 -0.00 2 6 -0.04 -0.03 0.00 -0.01 -0.01 -0.00 -0.01 -0.02 -0.00 3 7 -0.05 0.14 0.02 -0.01 0.05 -0.10 -0.01 0.07 0.06 4 6 -0.04 0.00 0.02 -0.04 0.02 0.29 0.04 -0.01 -0.24 5 6 -0.01 0.02 0.05 0.01 0.02 -0.16 -0.04 0.12 0.11 6 6 0.01 0.09 0.08 0.01 0.07 0.04 -0.01 0.08 -0.05 7 6 0.01 0.01 -0.04 0.06 -0.01 -0.22 0.02 0.00 0.18 8 6 0.06 -0.06 -0.04 -0.02 -0.10 0.12 -0.01 -0.09 -0.04 9 6 0.04 -0.09 -0.06 -0.02 -0.05 -0.09 -0.07 -0.13 0.11 10 1 0.03 -0.12 0.32 -0.03 -0.02 -0.36 -0.09 -0.10 -0.10 11 1 0.07 -0.04 0.44 -0.04 -0.11 0.12 0.06 -0.08 -0.43 12 7 -0.02 -0.00 0.03 0.21 -0.00 0.10 0.24 -0.04 -0.18 13 8 0.01 0.00 -0.01 -0.09 -0.12 0.00 -0.10 -0.25 0.09 14 8 -0.01 -0.02 0.00 -0.07 0.13 -0.03 -0.06 0.27 0.02 15 1 -0.06 -0.18 -0.02 -0.04 0.14 -0.17 0.35 -0.01 0.03 16 1 0.07 0.05 -0.35 -0.10 0.15 0.59 0.04 0.05 -0.42 17 1 0.02 -0.02 -0.43 -0.05 0.02 0.03 -0.08 0.09 -0.12 18 1 0.03 0.13 -0.42 -0.06 0.06 0.28 0.01 0.06 -0.04 19 8 -0.03 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 20 1 -0.06 0.07 -0.02 -0.03 0.03 -0.01 -0.07 0.06 -0.00 21 1 0.14 -0.01 0.01 0.03 0.01 -0.00 0.07 -0.00 0.01 22 1 0.16 -0.02 0.03 0.06 -0.01 0.01 0.04 0.02 0.02 25 26 27 A A A Frequencies -- 874.0991 899.5144 913.8476 Red. masses -- 4.7904 2.2693 2.6216 Frc consts -- 2.1565 1.0818 1.2899 IR Inten -- 11.9873 48.7413 149.8815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.00 -0.01 0.04 -0.01 0.01 -0.04 0.01 -0.00 2 6 -0.04 -0.11 0.00 -0.00 0.03 -0.00 0.00 -0.03 0.00 3 7 0.25 0.22 0.01 -0.08 -0.05 -0.04 0.10 0.03 -0.01 4 6 0.12 0.01 0.07 -0.06 0.00 0.10 0.03 0.00 0.06 5 6 -0.02 -0.12 -0.02 0.05 0.05 -0.08 -0.07 -0.02 -0.05 6 6 -0.12 -0.18 -0.01 0.06 -0.02 -0.06 -0.05 0.09 -0.06 7 6 -0.18 0.04 0.02 -0.11 0.01 0.14 0.24 -0.03 0.12 8 6 -0.00 0.17 -0.04 0.05 0.02 -0.09 -0.06 -0.09 -0.08 9 6 0.04 0.05 -0.03 0.04 -0.05 -0.06 -0.06 0.03 -0.05 10 1 0.06 0.02 0.25 0.01 -0.09 0.54 -0.23 0.12 0.32 11 1 0.05 0.22 0.24 0.09 0.05 0.39 -0.36 -0.21 0.16 12 7 0.07 -0.01 -0.04 0.01 -0.01 -0.09 -0.06 0.00 -0.02 13 8 -0.01 -0.05 0.01 -0.00 -0.03 0.02 0.01 0.02 0.01 14 8 -0.01 0.04 -0.00 0.00 0.04 0.01 0.01 -0.02 0.01 15 1 -0.19 0.04 0.02 -0.06 -0.07 0.11 0.31 -0.07 0.07 16 1 -0.15 -0.17 0.10 0.14 -0.08 0.20 -0.32 0.31 0.02 17 1 -0.03 -0.12 0.11 0.03 0.12 0.55 -0.27 -0.06 0.29 18 1 0.41 0.27 0.02 -0.13 -0.06 0.02 0.14 0.05 0.03 19 8 -0.01 -0.11 0.00 0.00 0.03 -0.00 0.00 -0.03 0.00 20 1 -0.30 0.19 -0.05 0.07 -0.04 0.01 -0.06 0.03 -0.01 21 1 0.05 0.05 -0.01 0.01 -0.01 0.00 -0.03 0.02 -0.01 22 1 0.05 0.05 0.02 0.03 -0.02 0.00 -0.02 0.01 -0.00 28 29 30 A A A Frequencies -- 982.3664 990.7926 1006.4947 Red. masses -- 4.2100 2.3376 1.3036 Frc consts -- 2.3937 1.3520 0.7781 IR Inten -- 36.7961 91.3893 7.7492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.05 0.19 -0.02 0.01 -0.02 0.00 2 6 -0.00 -0.01 0.00 0.18 -0.03 0.03 -0.02 0.01 -0.00 3 7 0.05 -0.00 0.00 -0.04 0.08 -0.01 0.00 -0.02 0.00 4 6 -0.01 -0.01 0.01 -0.03 0.04 -0.00 0.00 0.00 0.01 5 6 -0.04 0.28 -0.05 0.00 -0.02 0.01 0.00 0.02 0.10 6 6 -0.09 -0.18 0.03 0.01 -0.00 -0.00 0.01 -0.04 -0.09 7 6 0.19 -0.03 -0.04 -0.00 0.02 0.00 0.02 0.01 0.02 8 6 -0.04 0.20 0.01 0.03 -0.03 0.00 -0.01 -0.00 0.01 9 6 -0.10 -0.26 -0.02 -0.01 -0.05 -0.02 -0.01 -0.02 -0.06 10 1 0.12 -0.45 0.04 -0.02 -0.07 0.13 -0.10 0.01 0.37 11 1 0.11 0.27 -0.01 0.13 0.01 -0.02 0.02 -0.00 -0.15 12 7 -0.02 0.01 0.06 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 13 8 -0.00 0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 14 8 -0.01 -0.03 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.23 -0.08 -0.06 0.01 0.11 0.00 0.03 0.29 0.02 16 1 0.08 -0.32 -0.09 -0.03 0.02 0.06 -0.10 0.03 0.60 17 1 0.18 0.41 0.15 0.06 -0.01 -0.08 0.15 0.01 -0.57 18 1 0.05 -0.00 0.01 -0.27 0.02 -0.04 0.02 -0.02 -0.03 19 8 0.00 -0.00 0.00 -0.00 -0.14 0.01 0.00 0.02 -0.00 20 1 0.01 -0.01 0.00 0.34 -0.24 0.06 -0.03 0.02 -0.01 21 1 -0.02 0.00 -0.00 -0.54 0.03 -0.01 0.05 -0.00 0.00 22 1 -0.02 -0.00 -0.00 -0.52 0.02 -0.13 0.05 -0.00 0.01 31 32 33 A A A Frequencies -- 1042.2902 1060.3819 1095.1079 Red. masses -- 1.3062 1.7799 1.6191 Frc consts -- 0.8360 1.1792 1.1440 IR Inten -- 8.0942 6.2582 10.8234 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 -0.01 -0.17 -0.01 -0.02 -0.00 2 6 0.00 -0.00 -0.00 -0.03 0.01 0.19 0.00 0.01 0.00 3 7 0.00 0.01 0.00 0.00 -0.00 -0.03 -0.01 -0.03 -0.00 4 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.04 0.00 5 6 -0.01 0.02 0.03 -0.00 0.00 0.00 0.04 -0.03 -0.01 6 6 0.01 0.00 -0.07 0.00 0.00 -0.00 -0.03 -0.07 0.08 7 6 0.01 -0.02 0.03 -0.00 -0.00 -0.00 0.02 0.13 -0.00 8 6 0.01 0.02 -0.09 0.00 0.00 -0.00 0.01 -0.07 -0.09 9 6 -0.00 -0.01 0.10 0.00 0.00 -0.00 -0.05 -0.03 0.03 10 1 0.16 -0.07 -0.60 0.01 -0.00 -0.00 -0.26 0.14 -0.15 11 1 -0.13 -0.01 0.60 -0.00 0.00 0.01 0.03 -0.04 0.29 12 7 -0.01 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.00 13 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 14 8 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.01 15 1 -0.11 -0.15 0.06 -0.00 -0.02 -0.00 0.14 0.78 -0.03 16 1 -0.07 0.06 0.35 0.00 -0.00 -0.01 -0.03 -0.07 -0.18 17 1 0.02 0.01 -0.20 -0.00 -0.00 -0.01 0.24 0.06 0.07 18 1 0.00 0.01 -0.01 0.00 0.00 0.01 -0.06 -0.04 -0.01 19 8 -0.00 -0.00 0.00 0.00 -0.00 -0.04 0.00 0.01 -0.00 20 1 0.03 -0.02 0.00 -0.05 0.02 0.38 -0.06 0.04 -0.00 21 1 -0.03 -0.00 -0.00 0.47 -0.33 0.24 0.06 0.00 -0.00 22 1 -0.02 -0.01 -0.01 -0.52 0.35 0.07 0.04 0.01 0.02 34 35 36 A A A Frequencies -- 1148.9661 1170.8191 1176.4744 Red. masses -- 1.9597 1.2888 1.3309 Frc consts -- 1.5243 1.0410 1.0853 IR Inten -- 377.4423 111.5713 26.5141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.08 -0.01 0.04 0.02 0.00 0.02 0.01 0.00 2 6 0.22 0.07 0.03 -0.08 -0.02 -0.01 -0.05 -0.01 -0.01 3 7 -0.04 -0.01 -0.00 0.01 -0.02 0.00 -0.00 -0.00 0.00 4 6 0.03 0.03 0.00 0.02 0.06 0.00 0.02 0.02 -0.00 5 6 -0.01 -0.01 0.00 0.02 -0.02 0.00 0.00 -0.01 0.01 6 6 0.01 -0.01 -0.02 -0.03 -0.03 -0.01 -0.00 -0.01 -0.04 7 6 0.01 0.00 0.00 0.03 0.04 -0.00 -0.08 0.02 0.00 8 6 0.03 0.00 0.02 0.01 -0.02 0.03 0.01 -0.01 -0.02 9 6 -0.02 -0.03 -0.00 -0.03 -0.02 -0.01 -0.01 -0.00 0.01 10 1 -0.21 0.12 -0.05 -0.28 0.17 -0.06 -0.13 0.10 -0.03 11 1 0.30 0.12 0.04 0.44 0.16 0.00 0.19 0.07 0.08 12 7 0.00 0.00 -0.00 -0.02 0.00 -0.02 0.06 0.00 0.05 13 8 -0.00 0.01 0.00 0.01 -0.03 0.00 -0.02 0.05 -0.01 14 8 -0.00 -0.01 0.00 0.01 0.02 -0.00 -0.03 -0.05 0.01 15 1 0.01 -0.32 -0.00 -0.36 -0.35 0.14 0.80 -0.28 -0.36 16 1 -0.13 0.09 0.03 -0.40 0.26 -0.08 -0.11 0.08 0.05 17 1 0.01 -0.01 0.00 0.29 0.09 0.05 0.04 0.00 0.01 18 1 -0.27 -0.08 -0.03 -0.00 -0.02 0.00 0.01 0.00 0.00 19 8 -0.04 -0.00 -0.00 0.02 0.01 0.00 0.01 0.00 0.00 20 1 -0.52 0.35 -0.09 0.15 -0.10 0.03 0.09 -0.06 0.01 21 1 0.21 0.13 -0.09 -0.04 -0.04 0.03 -0.03 -0.02 0.02 22 1 0.18 0.14 0.12 -0.03 -0.05 -0.04 -0.02 -0.03 -0.02 37 38 39 A A A Frequencies -- 1228.3630 1303.2103 1346.4658 Red. masses -- 1.1563 1.7535 1.9719 Frc consts -- 1.0280 1.7546 2.1063 IR Inten -- 13.5084 4.1908 37.3994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 2 6 0.04 0.00 0.00 -0.04 -0.01 -0.00 -0.03 -0.00 -0.00 3 7 0.02 -0.02 0.00 0.00 -0.02 0.00 -0.03 0.02 -0.00 4 6 -0.04 0.01 -0.01 0.11 0.18 0.01 0.10 0.03 0.01 5 6 0.05 -0.00 0.00 0.01 -0.05 0.00 -0.01 -0.01 0.00 6 6 -0.03 0.01 0.00 0.02 -0.01 0.01 -0.01 -0.07 -0.01 7 6 -0.05 0.01 -0.00 -0.01 -0.09 0.00 0.03 0.22 -0.01 8 6 -0.03 -0.02 0.00 -0.04 0.03 -0.01 0.00 -0.02 0.03 9 6 0.04 -0.00 0.00 0.01 -0.07 0.00 0.04 -0.06 0.00 10 1 0.38 -0.27 0.07 0.30 -0.30 0.06 -0.08 0.03 -0.01 11 1 -0.35 -0.16 -0.09 0.05 0.08 0.02 -0.60 -0.28 -0.17 12 7 0.01 0.00 0.00 0.01 -0.00 -0.00 0.05 -0.01 -0.04 13 8 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 0.04 0.00 14 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.05 0.03 15 1 0.05 -0.03 -0.05 0.01 0.22 0.00 -0.16 -0.47 0.04 16 1 -0.41 0.31 -0.12 -0.26 0.20 -0.08 0.15 -0.20 0.09 17 1 0.52 0.20 0.07 -0.46 -0.26 -0.05 -0.10 -0.06 -0.01 18 1 0.03 -0.02 0.00 -0.51 -0.16 -0.06 -0.30 -0.06 -0.04 19 8 -0.01 0.01 -0.00 0.00 0.04 -0.00 0.00 0.01 0.00 20 1 -0.06 0.04 -0.01 0.02 -0.01 0.00 0.02 -0.01 0.00 21 1 0.01 0.02 -0.02 0.02 -0.04 0.03 0.01 -0.04 0.03 22 1 0.01 0.03 0.02 0.03 -0.04 -0.02 0.02 -0.04 -0.03 40 41 42 A A A Frequencies -- 1359.0866 1396.2610 1404.4659 Red. masses -- 3.6712 2.5313 1.2545 Frc consts -- 3.9953 2.9076 1.4580 IR Inten -- 311.1636 19.7245 41.5364 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.12 0.07 -0.02 2 6 -0.01 0.02 -0.00 0.02 -0.02 0.00 0.03 0.01 0.00 3 7 -0.07 0.03 -0.01 0.09 -0.04 0.01 0.00 -0.00 0.00 4 6 0.06 -0.11 0.01 -0.13 0.08 -0.02 -0.01 0.00 -0.00 5 6 0.03 0.06 -0.00 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 6 6 0.02 0.02 0.02 0.03 -0.02 0.00 -0.00 0.01 -0.00 7 6 0.00 -0.17 -0.00 0.06 0.10 0.00 0.00 -0.00 0.00 8 6 0.06 0.08 0.01 -0.05 -0.13 -0.00 0.00 -0.00 0.00 9 6 0.01 -0.02 0.00 -0.08 0.09 -0.01 -0.00 0.00 -0.00 10 1 -0.36 0.27 -0.05 0.51 -0.38 0.08 0.01 -0.01 0.00 11 1 -0.17 -0.01 -0.02 0.52 0.10 0.06 0.01 0.00 0.00 12 7 0.20 -0.03 -0.14 0.11 -0.01 -0.08 0.00 -0.00 -0.00 13 8 -0.08 0.19 0.04 -0.04 0.08 0.02 -0.00 0.00 0.00 14 8 -0.09 -0.14 0.07 -0.06 -0.08 0.05 0.00 0.00 -0.00 15 1 -0.36 0.38 0.16 -0.18 -0.09 0.08 0.00 0.00 0.00 16 1 -0.35 0.31 -0.15 0.15 -0.11 0.04 0.02 -0.01 0.00 17 1 0.02 0.06 0.00 -0.15 -0.06 -0.02 0.04 0.02 0.00 18 1 0.13 0.09 0.01 0.26 -0.00 0.03 -0.00 -0.00 -0.00 19 8 0.00 -0.03 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 20 1 0.03 -0.02 0.01 -0.01 -0.01 -0.00 0.27 -0.35 0.06 21 1 -0.00 -0.01 0.01 0.00 0.04 -0.04 0.45 -0.23 0.36 22 1 0.00 -0.01 -0.01 -0.01 0.04 0.03 0.53 -0.26 -0.20 43 44 45 A A A Frequencies -- 1447.9983 1461.1238 1473.9093 Red. masses -- 2.1150 1.0829 1.0430 Frc consts -- 2.6127 1.3622 1.3350 IR Inten -- 23.9382 22.5911 14.6284 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.04 -0.03 -0.00 0.01 -0.00 -0.05 2 6 -0.02 -0.02 -0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.02 3 7 0.07 -0.02 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 4 6 -0.02 0.12 -0.01 0.00 0.04 -0.00 0.00 -0.00 0.00 5 6 -0.12 -0.14 -0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 6 6 -0.05 0.15 -0.02 0.00 0.01 -0.00 -0.00 0.00 -0.00 7 6 0.02 -0.09 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 8 6 0.02 0.04 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 9 6 0.02 -0.07 0.00 0.01 -0.03 0.00 -0.00 0.00 -0.00 10 1 -0.12 0.04 -0.01 -0.04 0.01 -0.00 0.00 -0.00 0.00 11 1 -0.04 0.02 -0.00 -0.05 -0.01 -0.01 0.00 0.00 0.00 12 7 0.03 -0.02 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 13 8 -0.02 0.04 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 14 8 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.02 0.03 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 0.50 -0.28 0.10 0.04 -0.02 0.01 0.00 -0.00 0.00 17 1 0.65 0.19 0.07 0.02 -0.00 0.00 0.00 0.00 -0.00 18 1 -0.21 -0.10 -0.02 0.05 0.01 0.01 -0.00 -0.00 -0.02 19 8 0.00 0.03 -0.00 0.01 -0.02 0.00 -0.00 0.00 0.00 20 1 -0.07 0.09 -0.02 0.31 -0.39 0.07 -0.10 0.04 0.71 21 1 -0.06 -0.07 0.04 0.19 0.46 -0.34 -0.46 -0.19 0.00 22 1 -0.05 -0.07 -0.04 0.12 0.50 0.32 0.44 0.19 0.10 46 47 48 A A A Frequencies -- 1513.8193 1549.6760 1602.3181 Red. masses -- 2.8210 2.1248 4.5157 Frc consts -- 3.8089 3.0065 6.8308 IR Inten -- 293.2678 441.1378 78.6635 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.03 0.02 -0.00 0.02 0.06 -0.00 0.01 0.03 -0.00 3 7 -0.11 0.06 -0.02 -0.16 -0.04 -0.02 -0.08 -0.05 -0.01 4 6 0.25 -0.17 0.04 0.13 0.12 0.01 0.06 0.12 0.00 5 6 0.00 -0.01 0.00 -0.10 -0.04 -0.01 0.20 -0.04 0.03 6 6 -0.11 0.05 -0.02 0.06 -0.01 0.01 -0.22 0.07 -0.04 7 6 0.05 -0.01 0.01 0.01 0.01 0.00 -0.02 -0.05 -0.00 8 6 -0.09 -0.05 -0.02 -0.10 0.00 -0.01 0.31 0.03 0.04 9 6 -0.06 0.13 -0.01 0.07 -0.05 0.01 -0.29 0.02 -0.04 10 1 0.43 -0.25 0.06 0.09 -0.07 0.02 0.11 -0.33 0.01 11 1 0.36 0.14 0.07 0.03 0.07 0.00 -0.25 -0.25 -0.04 12 7 0.01 0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.04 0.00 13 8 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.03 -0.00 14 8 -0.01 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.01 0.00 15 1 0.03 0.02 0.02 0.02 0.00 0.00 -0.02 -0.10 0.00 16 1 0.17 -0.18 0.05 0.04 0.02 0.01 0.09 -0.20 0.03 17 1 0.38 0.14 0.04 0.07 0.04 0.00 -0.13 -0.21 0.00 18 1 -0.41 -0.02 -0.05 0.88 0.25 0.10 0.54 0.12 0.07 19 8 0.00 -0.02 0.00 -0.00 -0.05 0.00 0.00 -0.02 0.00 20 1 0.07 -0.07 0.01 -0.06 0.07 -0.01 -0.03 0.03 -0.00 21 1 0.04 0.07 -0.05 -0.03 -0.08 0.05 -0.01 -0.03 0.02 22 1 0.02 0.07 0.05 -0.02 -0.08 -0.05 -0.01 -0.03 -0.02 49 50 51 A A A Frequencies -- 1656.2305 1680.7006 1854.1614 Red. masses -- 13.7187 5.9820 9.7070 Frc consts -- 22.1720 9.9558 19.6621 IR Inten -- 324.2059 192.2678 163.2651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.04 -0.05 0.01 2 6 0.01 -0.00 0.00 0.04 -0.02 0.01 -0.21 0.66 -0.06 3 7 -0.01 -0.01 -0.00 -0.04 -0.02 -0.00 0.13 -0.02 0.02 4 6 -0.02 0.04 -0.00 -0.11 0.04 -0.02 -0.08 0.03 -0.01 5 6 -0.02 -0.03 0.00 0.37 -0.01 0.05 0.03 -0.00 0.00 6 6 0.01 0.03 -0.01 -0.35 0.09 -0.05 -0.02 0.01 -0.00 7 6 0.00 -0.07 0.01 0.08 -0.01 0.01 0.00 0.00 0.00 8 6 -0.10 0.03 -0.00 -0.26 -0.00 -0.03 -0.02 -0.01 -0.00 9 6 0.10 -0.05 0.01 0.27 -0.07 0.04 0.02 -0.01 0.00 10 1 -0.09 0.11 -0.02 -0.15 0.28 -0.02 0.06 -0.04 0.01 11 1 -0.04 0.08 -0.01 0.21 0.23 0.04 0.02 0.01 0.00 12 7 0.07 0.79 -0.10 0.03 -0.05 -0.01 0.00 0.00 -0.00 13 8 0.11 -0.35 -0.03 -0.01 0.04 0.01 0.00 -0.00 -0.00 14 8 -0.16 -0.31 0.12 -0.00 0.00 0.00 -0.00 -0.00 0.00 15 1 -0.03 0.09 0.02 0.02 -0.03 -0.00 0.00 -0.00 0.00 16 1 0.11 -0.02 0.03 0.16 -0.35 0.06 0.02 -0.02 0.01 17 1 0.04 0.00 0.01 -0.27 -0.32 -0.01 -0.03 -0.03 -0.00 18 1 0.07 0.02 0.01 0.15 0.04 0.02 -0.41 -0.16 -0.05 19 8 -0.00 0.00 -0.00 -0.01 0.02 -0.00 0.08 -0.44 0.03 20 1 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.12 0.14 -0.02 21 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.08 -0.10 0.08 22 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.09 -0.11 -0.05 52 53 54 A A A Frequencies -- 2968.0785 3033.1836 3089.3449 Red. masses -- 1.0784 1.0394 1.0998 Frc consts -- 5.5971 5.6340 6.1846 IR Inten -- 34.2402 13.5185 0.0044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.03 0.04 -0.01 0.01 -0.01 -0.09 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 -0.03 0.00 -0.07 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 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 11 1 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 0.37 -0.04 0.92 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.01 -0.01 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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 19 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 20 1 0.00 0.00 0.00 0.24 0.23 0.02 0.00 -0.00 -0.02 21 1 0.00 -0.00 -0.00 0.13 -0.41 -0.51 -0.14 0.45 0.53 22 1 -0.00 -0.00 0.00 -0.01 -0.35 0.57 -0.01 -0.39 0.59 55 56 57 A A A Frequencies -- 3161.9015 3175.3456 3203.8881 Red. masses -- 1.1002 1.0914 1.0917 Frc consts -- 6.4809 6.4837 6.6027 IR Inten -- 1.0190 0.0848 14.3575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 -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 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 0.03 -0.08 0.01 0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 0.01 0.01 -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 0.04 -0.08 0.00 9 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.09 -0.01 11 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.39 0.91 -0.04 12 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 13 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 8 -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 -0.01 16 1 0.00 0.00 -0.00 -0.10 -0.14 -0.00 0.04 0.06 0.00 17 1 0.00 -0.00 0.00 -0.38 0.90 -0.11 -0.00 0.00 -0.00 18 1 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 19 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.68 0.65 0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 -0.05 0.13 0.17 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 1 -0.00 0.11 -0.19 -0.00 0.00 -0.00 -0.00 -0.00 0.00 58 59 60 A A A Frequencies -- 3210.7014 3250.9485 3545.2546 Red. masses -- 1.0947 1.0939 1.0773 Frc consts -- 6.6488 6.8119 7.9781 IR Inten -- 15.1851 27.8011 86.6846 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 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.07 0.01 4 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 -0.06 -0.07 -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 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 9 6 -0.00 -0.00 -0.00 -0.05 -0.07 -0.01 -0.00 0.00 -0.00 10 1 0.01 0.01 0.00 0.60 0.78 0.07 -0.00 -0.00 -0.00 11 1 0.03 -0.06 0.00 -0.04 0.10 -0.00 0.00 0.00 -0.00 12 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 13 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 14 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 0.60 0.77 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 -0.07 0.15 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.26 0.96 -0.08 19 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 20 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 1 -0.00 0.00 0.00 0.00 -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 ------------------- - 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 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 181.06132 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 750.362844 4984.242873 5550.763761 X 0.999934 -0.008194 0.008009 Y 0.008246 0.999945 -0.006463 Z -0.007956 0.006529 0.999947 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11543 0.01738 0.01560 Rotational constants (GHZ): 2.40516 0.36209 0.32513 Zero-point vibrational energy 440313.7 (Joules/Mol) 105.23750 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.71 56.58 71.87 150.32 162.67 (Kelvin) 205.19 321.27 327.05 415.67 490.63 542.20 569.81 692.05 729.11 817.03 835.96 863.12 924.19 958.47 1023.98 1144.44 1160.50 1166.04 1217.92 1257.63 1294.20 1314.82 1413.41 1425.53 1448.12 1499.62 1525.65 1575.62 1653.11 1684.55 1692.68 1767.34 1875.03 1937.26 1955.42 2008.91 2020.71 2083.35 2102.23 2120.63 2178.05 2229.64 2305.38 2382.95 2418.15 2667.72 4270.40 4364.07 4444.88 4549.27 4568.61 4609.68 4619.48 4677.39 5100.83 Zero-point correction= 0.167707 (Hartree/Particle) Thermal correction to Energy= 0.179876 Thermal correction to Enthalpy= 0.180820 Thermal correction to Gibbs Free Energy= 0.126849 Sum of electronic and zero-point Energies= -645.105642 Sum of electronic and thermal Energies= -645.093473 Sum of electronic and thermal Enthalpies= -645.092529 Sum of electronic and thermal Free Energies= -645.146500 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 112.874 44.113 113.592 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.488 Rotational 0.889 2.981 31.407 Vibrational 111.096 38.151 40.697 Vibration 1 0.593 1.986 6.782 Vibration 2 0.594 1.981 5.293 Vibration 3 0.595 1.978 4.819 Vibration 4 0.605 1.946 3.369 Vibration 5 0.607 1.939 3.216 Vibration 6 0.616 1.911 2.768 Vibration 7 0.649 1.806 1.932 Vibration 8 0.651 1.799 1.900 Vibration 9 0.685 1.694 1.480 Vibration 10 0.721 1.594 1.207 Vibration 11 0.747 1.519 1.052 Vibration 12 0.763 1.479 0.977 Vibration 13 0.837 1.292 0.707 Vibration 14 0.862 1.235 0.641 Vibration 15 0.924 1.101 0.508 Vibration 16 0.938 1.072 0.483 Vibration 17 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.450348D-58 -58.346452 -134.347670 Total V=0 0.621118D+19 18.793174 43.272883 Vib (Bot) 0.288336D-72 -72.540101 -167.029756 Vib (Bot) 1 0.111570D+02 1.047549 2.412071 Vib (Bot) 2 0.526153D+01 0.721112 1.660421 Vib (Bot) 3 0.413847D+01 0.616840 1.420326 Vib (Bot) 4 0.196259D+01 0.292830 0.674266 Vib (Bot) 5 0.181028D+01 0.257745 0.593479 Vib (Bot) 6 0.142474D+01 0.153735 0.353987 Vib (Bot) 7 0.884614D+00 -0.053246 -0.122604 Vib (Bot) 8 0.867471D+00 -0.061745 -0.142173 Vib (Bot) 9 0.662314D+00 -0.178936 -0.412016 Vib (Bot) 10 0.544176D+00 -0.264261 -0.608483 Vib (Bot) 11 0.480833D+00 -0.318006 -0.732235 Vib (Bot) 12 0.451355D+00 -0.345482 -0.795502 Vib (Bot) 13 0.347406D+00 -0.459162 -1.057260 Vib (Bot) 14 0.322371D+00 -0.491644 -1.132053 Vib (Bot) 15 0.271595D+00 -0.566079 -1.303444 Vib (Bot) 16 0.261997D+00 -0.581704 -1.339423 Vib (Bot) 17 0.248935D+00 -0.603913 -1.390562 Vib (V=0) 0.397672D+05 4.599525 10.590797 Vib (V=0) 1 0.116682D+02 1.067005 2.456870 Vib (V=0) 2 0.578523D+01 0.762321 1.755308 Vib (V=0) 3 0.466856D+01 0.669183 1.540852 Vib (V=0) 4 0.252528D+01 0.402310 0.926353 Vib (V=0) 5 0.237806D+01 0.376222 0.866284 Vib (V=0) 6 0.200993D+01 0.303180 0.698098 Vib (V=0) 7 0.151614D+01 0.180739 0.416168 Vib (V=0) 8 0.150125D+01 0.176454 0.406299 Vib (V=0) 9 0.132986D+01 0.123804 0.285070 Vib (V=0) 10 0.123900D+01 0.093073 0.214308 Vib (V=0) 11 0.119369D+01 0.076890 0.177046 Vib (V=0) 12 0.117359D+01 0.069516 0.160066 Vib (V=0) 13 0.110884D+01 0.044871 0.103318 Vib (V=0) 14 0.109491D+01 0.039380 0.090676 Vib (V=0) 15 0.106900D+01 0.028979 0.066726 Vib (V=0) 16 0.106448D+01 0.027139 0.062490 Vib (V=0) 17 0.105854D+01 0.024708 0.056892 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.957618D+08 7.981192 18.377375 Rotational 0.163101D+07 6.212457 14.304711 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004750 -0.000006832 -0.000001415 2 6 0.000073993 0.000021610 0.000025003 3 7 -0.000038902 -0.000021781 -0.000020900 4 6 -0.000007799 0.000006452 -0.000045249 5 6 0.000030279 0.000011231 0.000032080 6 6 -0.000006957 -0.000007043 -0.000026109 7 6 -0.000003547 -0.000000081 0.000030814 8 6 0.000011443 -0.000008065 -0.000018636 9 6 -0.000023909 -0.000011321 0.000043080 10 1 -0.000000115 0.000003021 -0.000004954 11 1 -0.000003524 -0.000000156 0.000003656 12 7 -0.000022611 0.000011152 0.000012402 13 8 0.000000819 -0.000001995 -0.000012185 14 8 0.000018696 -0.000004392 -0.000005267 15 1 0.000002762 -0.000006509 -0.000003850 16 1 -0.000000068 0.000005744 -0.000001131 17 1 -0.000000828 -0.000001587 -0.000003952 18 1 -0.000000886 0.000006688 -0.000002167 19 8 -0.000024294 -0.000002435 0.000001960 20 1 -0.000001391 0.000001312 -0.000000594 21 1 -0.000000500 0.000003240 -0.000001786 22 1 0.000002089 0.000001748 -0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073993 RMS 0.000017546 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051632 RMS 0.000008422 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 --- 0.00027 0.00071 0.00379 0.00424 0.00794 Eigenvalues --- 0.00940 0.01227 0.01670 0.01907 0.02025 Eigenvalues --- 0.02083 0.02422 0.03116 0.03589 0.03620 Eigenvalues --- 0.04639 0.05341 0.05403 0.05482 0.07547 Eigenvalues --- 0.11262 0.11409 0.11752 0.12415 0.12499 Eigenvalues --- 0.12573 0.13043 0.13806 0.13824 0.15639 Eigenvalues --- 0.16092 0.17821 0.18801 0.19230 0.21123 Eigenvalues --- 0.23686 0.25793 0.26863 0.28674 0.29084 Eigenvalues --- 0.31173 0.31791 0.33267 0.33657 0.34069 Eigenvalues --- 0.34823 0.35273 0.35606 0.36026 0.36332 Eigenvalues --- 0.36897 0.37407 0.44889 0.46928 0.49410 Eigenvalues --- 0.57969 0.61367 0.63663 0.80516 0.90318 Angle between quadratic step and forces= 75.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00075024 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83136 0.00000 0.00000 0.00003 0.00003 2.83138 R2 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R3 2.06706 0.00000 0.00000 0.00002 0.00002 2.06708 R4 2.06718 0.00000 0.00000 -0.00000 -0.00000 2.06718 R5 2.76826 -0.00005 0.00000 -0.00029 -0.00029 2.76797 R6 2.25464 0.00002 0.00000 0.00006 0.00006 2.25470 R7 2.52242 -0.00000 0.00000 -0.00000 -0.00000 2.52241 R8 1.91748 0.00000 0.00000 0.00001 0.00001 1.91749 R9 2.72853 0.00002 0.00000 0.00007 0.00007 2.72861 R10 2.71895 0.00004 0.00000 0.00010 0.00010 2.71905 R11 2.53647 -0.00002 0.00000 -0.00004 -0.00004 2.53643 R12 2.04864 0.00000 0.00000 0.00001 0.00001 2.04865 R13 2.79485 0.00001 0.00000 0.00005 0.00005 2.79490 R14 2.04506 0.00000 0.00000 0.00001 0.00001 2.04507 R15 2.79492 0.00000 0.00000 0.00002 0.00002 2.79495 R16 2.97433 -0.00001 0.00000 -0.00006 -0.00006 2.97428 R17 2.08535 -0.00001 0.00000 -0.00004 -0.00004 2.08531 R18 2.54573 -0.00000 0.00000 -0.00002 -0.00002 2.54571 R19 2.04615 0.00000 0.00000 0.00002 0.00002 2.04617 R20 2.03672 0.00000 0.00000 0.00000 0.00000 2.03673 R21 2.28418 -0.00001 0.00000 -0.00001 -0.00001 2.28417 R22 2.28591 0.00002 0.00000 0.00003 0.00003 2.28595 A1 1.89776 -0.00000 0.00000 -0.00002 -0.00002 1.89774 A2 1.93150 0.00000 0.00000 -0.00002 -0.00002 1.93147 A3 1.92995 0.00000 0.00000 0.00006 0.00006 1.93001 A4 1.91001 -0.00000 0.00000 -0.00005 -0.00005 1.90996 A5 1.90973 0.00000 0.00000 0.00005 0.00005 1.90978 A6 1.88477 -0.00000 0.00000 -0.00002 -0.00002 1.88475 A7 1.96518 0.00001 0.00000 0.00009 0.00009 1.96527 A8 2.21308 -0.00001 0.00000 -0.00013 -0.00013 2.21296 A9 2.10493 0.00001 0.00000 0.00003 0.00003 2.10496 A10 2.26185 0.00001 0.00000 0.00001 0.00001 2.26186 A11 1.99812 -0.00000 0.00000 0.00000 0.00000 1.99812 A12 2.02321 -0.00000 0.00000 -0.00001 -0.00001 2.02320 A13 2.04176 -0.00000 0.00000 -0.00001 -0.00001 2.04175 A14 2.14970 0.00001 0.00000 0.00005 0.00005 2.14975 A15 2.09137 -0.00001 0.00000 -0.00004 -0.00004 2.09133 A16 2.11206 0.00000 0.00000 0.00001 0.00001 2.11207 A17 2.07254 -0.00001 0.00000 -0.00004 -0.00004 2.07250 A18 2.09833 0.00000 0.00000 0.00003 0.00003 2.09836 A19 2.11217 0.00001 0.00000 0.00005 0.00005 2.11222 A20 2.11486 -0.00001 0.00000 -0.00006 -0.00006 2.11480 A21 2.05581 -0.00000 0.00000 0.00000 0.00000 2.05581 A22 2.01982 -0.00000 0.00000 -0.00005 -0.00005 2.01977 A23 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A24 1.88545 0.00000 0.00000 0.00003 0.00003 1.88548 A25 1.94525 -0.00000 0.00000 -0.00006 -0.00006 1.94519 A26 1.88072 0.00000 0.00000 0.00003 0.00003 1.88075 A27 1.75536 0.00000 0.00000 0.00007 0.00007 1.75543 A28 2.13469 0.00001 0.00000 0.00006 0.00006 2.13475 A29 2.04367 -0.00000 0.00000 -0.00003 -0.00003 2.04364 A30 2.10452 -0.00000 0.00000 -0.00003 -0.00003 2.10450 A31 2.08747 -0.00000 0.00000 -0.00001 -0.00001 2.08746 A32 2.08142 -0.00000 0.00000 -0.00005 -0.00005 2.08137 A33 2.11401 0.00001 0.00000 0.00006 0.00006 2.11407 A34 2.01855 -0.00001 0.00000 -0.00003 -0.00003 2.01852 A35 2.02674 0.00000 0.00000 0.00002 0.00002 2.02676 A36 2.23716 0.00001 0.00000 0.00001 0.00001 2.23717 D1 -3.13663 0.00000 0.00000 -0.00042 -0.00042 -3.13706 D2 0.00377 -0.00000 0.00000 -0.00051 -0.00051 0.00325 D3 -1.03824 -0.00000 0.00000 -0.00052 -0.00052 -1.03876 D4 2.10216 -0.00000 0.00000 -0.00061 -0.00061 2.10155 D5 1.04946 -0.00000 0.00000 -0.00051 -0.00051 1.04895 D6 -2.09333 -0.00000 0.00000 -0.00060 -0.00060 -2.09393 D7 -3.13862 0.00000 0.00000 0.00097 0.00097 -3.13765 D8 0.00806 0.00000 0.00000 0.00098 0.00098 0.00905 D9 0.00409 0.00000 0.00000 0.00105 0.00105 0.00514 D10 -3.13242 0.00001 0.00000 0.00107 0.00107 -3.13135 D11 3.13908 -0.00000 0.00000 0.00006 0.00006 3.13913 D12 0.02618 0.00000 0.00000 0.00019 0.00019 0.02637 D13 -0.00766 -0.00000 0.00000 0.00004 0.00004 -0.00762 D14 -3.12056 0.00000 0.00000 0.00017 0.00017 -3.12039 D15 -3.13090 0.00000 0.00000 0.00029 0.00029 -3.13061 D16 -0.01370 0.00000 0.00000 0.00028 0.00028 -0.01341 D17 -0.01700 0.00000 0.00000 0.00017 0.00017 -0.01683 D18 3.10020 -0.00000 0.00000 0.00016 0.00016 3.10036 D19 3.12886 -0.00000 0.00000 -0.00043 -0.00043 3.12844 D20 0.01250 -0.00000 0.00000 -0.00038 -0.00038 0.01212 D21 0.01675 -0.00000 0.00000 -0.00030 -0.00030 0.01646 D22 -3.09961 -0.00000 0.00000 -0.00025 -0.00025 -3.09986 D23 -0.06447 0.00000 0.00000 0.00009 0.00009 -0.06438 D24 3.10615 0.00000 0.00000 0.00013 0.00013 3.10628 D25 3.10188 0.00000 0.00000 0.00010 0.00010 3.10198 D26 -0.01069 0.00000 0.00000 0.00014 0.00014 -0.01055 D27 0.13748 -0.00000 0.00000 -0.00021 -0.00021 0.13726 D28 2.39372 -0.00000 0.00000 -0.00034 -0.00034 2.39338 D29 -1.97183 -0.00000 0.00000 -0.00025 -0.00025 -1.97207 D30 -3.03219 -0.00000 0.00000 -0.00025 -0.00025 -3.03244 D31 -0.77594 -0.00000 0.00000 -0.00038 -0.00038 -0.77632 D32 1.14169 -0.00000 0.00000 -0.00028 -0.00028 1.14141 D33 -0.13942 -0.00000 0.00000 0.00008 0.00008 -0.13934 D34 3.02833 0.00000 0.00000 0.00015 0.00015 3.02849 D35 -2.40058 -0.00000 0.00000 0.00018 0.00018 -2.40040 D36 0.76718 0.00000 0.00000 0.00025 0.00025 0.76743 D37 1.97243 -0.00000 0.00000 0.00011 0.00011 1.97254 D38 -1.14300 0.00000 0.00000 0.00018 0.00018 -1.14282 D39 -2.85359 0.00001 0.00000 -0.00025 -0.00025 -2.85384 D40 0.32587 -0.00000 0.00000 -0.00041 -0.00041 0.32546 D41 -0.55902 0.00000 0.00000 -0.00037 -0.00037 -0.55939 D42 2.62043 -0.00001 0.00000 -0.00053 -0.00053 2.61990 D43 1.43064 0.00001 0.00000 -0.00032 -0.00032 1.43032 D44 -1.67309 -0.00001 0.00000 -0.00048 -0.00048 -1.67357 D45 0.06558 0.00000 0.00000 0.00017 0.00017 0.06575 D46 -3.10173 0.00000 0.00000 0.00012 0.00012 -3.10160 D47 -3.10307 0.00000 0.00000 0.00010 0.00010 -3.10297 D48 0.01281 -0.00000 0.00000 0.00005 0.00005 0.01286 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003068 0.001800 NO RMS Displacement 0.000750 0.001200 YES Predicted change in Energy=-3.222415D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4983 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4647 -DE/DX = -0.0001 ! ! R6 R(2,19) 1.1931 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3348 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0147 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4439 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4389 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3422 -DE/DX = 0.0 ! ! R12 R(5,17) 1.0841 -DE/DX = 0.0 ! ! R13 R(6,7) 1.479 -DE/DX = 0.0 ! ! R14 R(6,16) 1.0822 -DE/DX = 0.0 ! ! R15 R(7,8) 1.479 -DE/DX = 0.0 ! ! R16 R(7,12) 1.5739 -DE/DX = 0.0 ! ! R17 R(7,15) 1.1035 -DE/DX = 0.0 ! ! R18 R(8,9) 1.3471 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0828 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0778 -DE/DX = 0.0 ! ! R21 R(12,13) 1.2087 -DE/DX = 0.0 ! ! R22 R(12,14) 1.2097 -DE/DX = 0.0 ! ! A1 A(2,1,20) 108.7327 -DE/DX = 0.0 ! ! A2 A(2,1,21) 110.6653 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.5815 -DE/DX = 0.0 ! ! A4 A(20,1,21) 109.4327 -DE/DX = 0.0 ! ! A5 A(20,1,22) 109.4224 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.9885 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6015 -DE/DX = 0.0 ! ! A8 A(1,2,19) 126.7932 -DE/DX = 0.0 ! ! A9 A(3,2,19) 120.6053 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.5949 -DE/DX = 0.0 ! ! A11 A(2,3,18) 114.4838 -DE/DX = 0.0 ! ! A12 A(4,3,18) 115.9207 -DE/DX = 0.0 ! ! A13 A(3,4,5) 116.9837 -DE/DX = 0.0 ! ! A14 A(3,4,9) 123.1714 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.8244 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.0124 -DE/DX = 0.0 ! ! A17 A(4,5,17) 118.7455 -DE/DX = 0.0 ! ! A18 A(6,5,17) 120.2273 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.0215 -DE/DX = 0.0 ! ! A20 A(5,6,16) 121.1692 -DE/DX = 0.0 ! ! A21 A(7,6,16) 117.7893 -DE/DX = 0.0 ! ! A22 A(6,7,8) 115.7245 -DE/DX = 0.0 ! ! A23 A(6,7,12) 112.0343 -DE/DX = 0.0 ! ! A24 A(6,7,15) 108.03 -DE/DX = 0.0 ! ! A25 A(8,7,12) 111.4513 -DE/DX = 0.0 ! ! A26 A(8,7,15) 107.7592 -DE/DX = 0.0 ! ! A27 A(12,7,15) 100.5789 -DE/DX = 0.0 ! ! A28 A(7,8,9) 122.312 -DE/DX = 0.0 ! ! A29 A(7,8,11) 117.0918 -DE/DX = 0.0 ! ! A30 A(9,8,11) 120.5789 -DE/DX = 0.0 ! ! A31 A(4,9,8) 119.6029 -DE/DX = 0.0 ! ! A32 A(4,9,10) 119.2536 -DE/DX = 0.0 ! ! A33 A(8,9,10) 121.1274 -DE/DX = 0.0 ! ! A34 A(7,12,13) 115.6528 -DE/DX = 0.0 ! ! A35 A(7,12,14) 116.1248 -DE/DX = 0.0 ! ! A36 A(13,12,14) 128.1805 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) -179.7401 -DE/DX = 0.0 ! ! D2 D(20,1,2,19) 0.1864 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -59.5166 -DE/DX = 0.0 ! ! D4 D(21,1,2,19) 120.4099 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 60.1002 -DE/DX = 0.0 ! ! D6 D(22,1,2,19) -119.9732 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.774 -DE/DX = 0.0 ! ! D8 D(1,2,3,18) 0.5185 -DE/DX = 0.0 ! ! D9 D(19,2,3,4) 0.2943 -DE/DX = 0.0 ! ! D10 D(19,2,3,18) -179.4132 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 179.8592 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 1.511 -DE/DX = 0.0 ! ! D13 D(18,3,4,5) -0.4368 -DE/DX = 0.0 ! ! D14 D(18,3,4,9) -178.785 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -179.3705 -DE/DX = 0.0 ! ! D16 D(3,4,5,17) -0.7685 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) -0.9641 -DE/DX = 0.0 ! ! D18 D(9,4,5,17) 177.6378 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 179.2462 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 0.6944 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 0.9429 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) -177.6089 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -3.6886 -DE/DX = 0.0 ! ! D24 D(4,5,6,16) 177.9767 -DE/DX = 0.0 ! ! D25 D(17,5,6,7) 177.7301 -DE/DX = 0.0 ! ! D26 D(17,5,6,16) -0.6047 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 7.8645 -DE/DX = 0.0 ! ! D28 D(5,6,7,12) 137.1306 -DE/DX = 0.0 ! ! D29 D(5,6,7,15) -112.9914 -DE/DX = 0.0 ! ! D30 D(16,6,7,8) -173.7461 -DE/DX = 0.0 ! ! D31 D(16,6,7,12) -44.48 -DE/DX = 0.0 ! ! D32 D(16,6,7,15) 65.398 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -7.9838 -DE/DX = 0.0 ! ! D34 D(6,7,8,11) 173.5195 -DE/DX = 0.0 ! ! D35 D(12,7,8,9) -137.5328 -DE/DX = 0.0 ! ! D36 D(12,7,8,11) 43.9704 -DE/DX = 0.0 ! ! D37 D(15,7,8,9) 113.018 -DE/DX = 0.0 ! ! D38 D(15,7,8,11) -65.4787 -DE/DX = 0.0 ! ! D39 D(6,7,12,13) -163.5129 -DE/DX = 0.0 ! ! D40 D(6,7,12,14) 18.6472 -DE/DX = 0.0 ! ! D41 D(8,7,12,13) -32.0509 -DE/DX = 0.0 ! ! D42 D(8,7,12,14) 150.1092 -DE/DX = 0.0 ! ! D43 D(15,7,12,13) 81.9512 -DE/DX = 0.0 ! ! D44 D(15,7,12,14) -95.8887 -DE/DX = 0.0 ! ! D45 D(7,8,9,4) 3.7673 -DE/DX = 0.0 ! ! D46 D(7,8,9,10) -177.7088 -DE/DX = 0.0 ! ! D47 D(11,8,9,4) -177.7873 -DE/DX = 0.0 ! ! D48 D(11,8,9,10) 0.7367 -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 0.289273D+01 0.735259D+01 0.245256D+02 x 0.278023D+00 0.706665D+00 0.235718D+01 y 0.151605D+01 0.385341D+01 0.128536D+02 z -0.244790D+01 -0.622193D+01 -0.207541D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.127606D+03 0.189093D+02 0.210395D+02 aniso 0.114243D+03 0.169290D+02 0.188361D+02 xx 0.117897D+03 0.174705D+02 0.194386D+02 yx 0.134695D+02 0.199598D+01 0.222083D+01 yy 0.760998D+02 0.112768D+02 0.125472D+02 zx 0.288112D+02 0.426939D+01 0.475033D+01 zy -0.957344D+01 -0.141864D+01 -0.157845D+01 zz 0.188822D+03 0.279806D+02 0.311326D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.07612651 0.07944139 0.08998523 6 0.04308390 -1.13893818 -2.46560576 7 2.37224919 -2.53254980 -3.00975363 6 3.02203811 -3.83582633 -5.06932222 6 5.48026337 -5.01986974 -5.06079883 6 6.29811278 -6.34779601 -7.06115578 6 4.65131233 -6.77192232 -9.27911746 6 2.23349073 -5.36987683 -9.28084176 6 1.42971692 -4.04111061 -7.26364883 1 -0.37069912 -3.08901604 -7.27961378 1 1.08895160 -5.48796979 -10.97283233 7 6.11763673 -6.41508699 -11.84216473 8 4.81376549 -6.14831400 -13.69857021 8 8.39793045 -6.51881647 -11.72007028 1 4.20641749 -8.80709995 -9.37286936 1 8.16355429 -7.18556909 -7.08457310 1 6.68248958 -4.78264910 -3.41906073 1 3.66833791 -2.49648397 -1.59709722 8 -1.62760191 -1.06078932 -3.97759684 1 -1.70167076 1.06736875 0.37263527 1 0.31691942 -1.34095409 1.57229111 1 1.63988903 1.42375538 0.23384551 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.289273D+01 0.735259D+01 0.245256D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.289273D+01 0.735259D+01 0.245256D+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 0.127606D+03 0.189093D+02 0.210395D+02 aniso 0.114243D+03 0.169290D+02 0.188361D+02 xx 0.123350D+03 0.182787D+02 0.203377D+02 yx -0.302638D+02 -0.448463D+01 -0.498982D+01 yy 0.971010D+02 0.143889D+02 0.160098D+02 zx -0.228781D+02 -0.339018D+01 -0.377208D+01 zy 0.428094D+02 0.634370D+01 0.705832D+01 zz 0.162368D+03 0.240604D+02 0.267708D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C8H9N2O3(1+)\ESSELMAN\0 4-May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C8H9O3N2(+1) para nitration arenium acetanilide\\1, 1\C,0.0458064271,-0.0119272642,-0.0584557436\C,-0.1191586671,-0.171389 3636,1.4221627225\N,1.0594200344,0.2718228812,2.1707927004\C,1.2779877 815,0.2783090441,3.487565045\C,2.5556547544,0.7785337664,3.9371509358\ 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entry for this job was punched. THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 1 hours 42 minutes 48.9 seconds. Elapsed time: 0 days 0 hours 6 minutes 28.1 seconds. File lengths (MBytes): RWF= 313 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Mon May 4 20:06:15 2026.